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drugs_pubchem_data.txt
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drugs_pubchem_data.txt
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1000
Phentermine
CID:4771
2-methyl-1-phenylpropan-2-amine
C10H15N
CC(C)(CC1=CC=CC=C1)N
149.237
CC(C)(CC1=CC=CC=C1)N
CC(C)(CC1=CC=CC=C1)N
InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
1.9
DHHVAGZRUROJKS-UHFFFAOYSA-N
[Bond(1, 2, 1), Bond(1, 20, 1), Bond(1, 21, 1), Bond(2, 3, 1), Bond(2, 4, 1), Bond(2, 5, 1), Bond(3, 6, 1), Bond(3, 12, 1), Bond(3, 13, 1), Bond(4, 14, 1), Bond(4, 15, 1), Bond(4, 16, 1), Bond(5, 17, 1), Bond(5, 18, 1), Bond(5, 19, 1), Bond(6, 7, 2), Bond(6, 8, 1), Bond(7, 9, 1), Bond(7, 22, 1), Bond(8, 10, 2), Bond(8, 23, 1), Bond(9, 11, 2), Bond(9, 24, 1), Bond(10, 11, 1), Bond(10, 25, 1), Bond(11, 26, 1)]
2
00000371C0720000000000000000000000000000000000000000300000000000000000010000001C00100000000C888118003200804000008002204200000200002000000888000000880820228091118020002090000888071080C00E00000000000000000000000000000000000000000000
1
1
Hydrocodone/Acetaminophen
CID:5748525
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;(2R,3R)-2,3-dihydroxybutanedioic acid;N-(4-hydroxyphenyl)acetamide
C30H36N2O11
CC(=O)NC1=CC=C(C=C1)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
600.621
CC(=O)NC1=CC=C(C=C1)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
CC(=O)NC1=CC=C(C=C1)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4.C(C(C(=O)O)O)(C(=O)O)O
InChI=1S/C18H21NO3.C8H9NO2.C4H6O6/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-6(10)9-7-2-4-8(11)5-3-7;5-1(3(7)8)2(6)4(9)10/h3,6,11-12,17H,4-5,7-9H2,1-2H3;2-5,11H,1H3,(H,9,10);1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,17-,18-;;1-,2-/m0.1/s1
None
GQIVTWIJJVAWQR-DANDVKJOSA-N
[Bond(1, 17, 1), Bond(1, 26, 1), Bond(2, 25, 2), Bond(3, 29, 1), Bond(3, 31, 1), Bond(4, 32, 1), Bond(4, 67, 1), Bond(5, 33, 1), Bond(5, 68, 1), Bond(6, 34, 1), Bond(6, 74, 1), Bond(7, 35, 1), Bond(7, 75, 1), Bond(8, 34, 2), Bond(9, 35, 2), Bond(10, 41, 1), Bond(10, 79, 1), Bond(11, 42, 2), Bond(12, 16, 1), Bond(12, 22, 1), Bond(12, 27, 1), Bond(13, 36, 1), Bond(13, 42, 1), Bond(13, 73, 1), Bond(14, 15, 1), Bond(14, 17, 1), Bond(14, 18, 1), Bond(14, 19, 1), Bond(15, 16, 1), Bond(15, 20, 1), Bond(15, 44, 1), Bond(16, 21, 1), Bond(16, 45, 1), Bond(17, 25, 1), Bond(17, 46, 1), Bond(18, 22, 1), Bond(18, 47, 1), Bond(18, 48, 1), Bond(19, 23, 2), Bond(19, 26, 1), Bond(20, 24, 1), Bond(20, 49, 1), Bond(20, 50, 1), Bond(21, 23, 1), Bond(21, 51, 1), Bond(21, 52, 1), Bond(22, 53, 1), Bond(22, 54, 1), Bond(23, 28, 1), Bond(24, 25, 1), Bond(24, 55, 1), Bond(24, 56, 1), Bond(26, 29, 2), Bond(27, 57, 1), Bond(27, 58, 1), Bond(27, 59, 1), Bond(28, 30, 2), Bond(28, 60, 1), Bond(29, 30, 1), Bond(30, 61, 1), Bond(31, 62, 1), Bond(31, 63, 1), Bond(31, 64, 1), Bond(32, 33, 1), Bond(32, 34, 1), Bond(32, 65, 1), Bond(33, 35, 1), Bond(33, 66, 1), Bond(36, 37, 2), Bond(36, 38, 1), Bond(37, 39, 1), Bond(37, 69, 1), Bond(38, 40, 2), Bond(38, 70, 1), Bond(39, 41, 2), Bond(39, 71, 1), Bond(40, 41, 1), Bond(40, 72, 1), Bond(42, 43, 1), Bond(43, 76, 1), Bond(43, 77, 1), Bond(43, 78, 1)]
5
00000371F07B3C000000000000000000000000000001200000003C60C1820000160048F14000001E00100800000F3CE1980632CE83C006008802A5D258028208002122000888014EEC880D3636C6B19F86782AE5F411CBF807FBFDFFDFA040010000184000D080068000348000000000000000
12
6
Amphetamine/Dextroamphetamine
Zolpidem
CID:5732
N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
C19H21N3O
CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C
307.397
CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C
CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C
InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
2.5
ZAFYATHCZYHLPB-UHFFFAOYSA-N
[Bond(1, 13, 2), Bond(2, 5, 1), Bond(2, 7, 1), Bond(2, 10, 1), Bond(3, 6, 1), Bond(3, 7, 2), Bond(4, 13, 1), Bond(4, 21, 1), Bond(4, 22, 1), Bond(5, 6, 2), Bond(5, 8, 1), Bond(6, 9, 1), Bond(7, 12, 1), Bond(8, 13, 1), Bond(8, 24, 1), Bond(8, 25, 1), Bond(9, 15, 2), Bond(9, 16, 1), Bond(10, 11, 2), Bond(10, 26, 1), Bond(11, 14, 1), Bond(11, 17, 1), Bond(12, 14, 2), Bond(12, 27, 1), Bond(14, 28, 1), Bond(15, 19, 1), Bond(15, 29, 1), Bond(16, 20, 2), Bond(16, 30, 1), Bond(17, 31, 1), Bond(17, 32, 1), Bond(17, 33, 1), Bond(18, 19, 2), Bond(18, 20, 1), Bond(18, 23, 1), Bond(19, 34, 1), Bond(20, 35, 1), Bond(21, 36, 1), Bond(21, 37, 1), Bond(21, 38, 1), Bond(22, 39, 1), Bond(22, 40, 1), Bond(22, 41, 1), Bond(23, 42, 1), Bond(23, 43, 1), Bond(23, 44, 1)]
3
00000371E07B20000000000000000000000000000001600000003C400000000000005801F000001E00000000000C08C19F043FB09F0C1800A8033777740082802D3112A009D8213874988868FAC0DD91942008688202C8C8271C88C08E40000000000000008000000000000000000000000000
2
0
Alprazolam
CID:2118
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
C17H13ClN4
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
308.769
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
2.1
VREFGVBLTWBCJP-UHFFFAOYSA-N
[Bond(1, 16, 1), Bond(2, 6, 1), Bond(2, 8, 1), Bond(2, 11, 1), Bond(3, 9, 2), Bond(3, 10, 1), Bond(4, 5, 1), Bond(4, 8, 2), Bond(5, 11, 2), Bond(6, 7, 2), Bond(6, 12, 1), Bond(7, 9, 1), Bond(7, 13, 1), Bond(8, 10, 1), Bond(9, 14, 1), Bond(10, 23, 1), Bond(10, 24, 1), Bond(11, 17, 1), Bond(12, 15, 2), Bond(12, 25, 1), Bond(13, 16, 2), Bond(13, 26, 1), Bond(14, 18, 2), Bond(14, 19, 1), Bond(15, 16, 1), Bond(15, 27, 1), Bond(17, 28, 1), Bond(17, 29, 1), Bond(17, 30, 1), Bond(18, 20, 1), Bond(18, 31, 1), Bond(19, 21, 2), Bond(19, 32, 1), Bond(20, 22, 2), Bond(20, 33, 1), Bond(21, 22, 1), Bond(21, 34, 1), Bond(22, 35, 1)]
1
00000371C07B800004000000000000000000000000016000000030600000040000000081D000001C02080000000C0AC11B2433D0870C1000A2032662640092802B2107A01D88003066988868A2C19B91942008608802C8C8271080C00E00004020000200000000804000040000000000000000
3
0
Lisinopril
Amlodipine
CID:2162
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
C20H25ClN2O5
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
408.879
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
3
HTIQEAQVCYTUBX-UHFFFAOYSA-N
[Bond(1, 19, 1), Bond(2, 15, 1), Bond(2, 24, 1), Bond(3, 16, 1), Bond(3, 25, 1), Bond(4, 18, 1), Bond(4, 27, 1), Bond(5, 16, 2), Bond(6, 18, 2), Bond(7, 12, 1), Bond(7, 13, 1), Bond(7, 30, 1), Bond(8, 26, 1), Bond(8, 52, 1), Bond(8, 53, 1), Bond(9, 10, 1), Bond(9, 11, 1), Bond(9, 14, 1), Bond(9, 29, 1), Bond(10, 12, 2), Bond(10, 16, 1), Bond(11, 13, 2), Bond(11, 18, 1), Bond(12, 15, 1), Bond(13, 17, 1), Bond(14, 19, 1), Bond(14, 20, 2), Bond(15, 31, 1), Bond(15, 32, 1), Bond(17, 33, 1), Bond(17, 34, 1), Bond(17, 35, 1), Bond(19, 21, 2), Bond(20, 22, 1), Bond(20, 36, 1), Bond(21, 23, 1), Bond(21, 37, 1), Bond(22, 23, 2), Bond(22, 38, 1), Bond(23, 39, 1), Bond(24, 26, 1), Bond(24, 40, 1), Bond(24, 41, 1), Bond(25, 28, 1), Bond(25, 42, 1), Bond(25, 43, 1), Bond(26, 44, 1), Bond(26, 45, 1), Bond(27, 46, 1), Bond(27, 47, 1), Bond(27, 48, 1), Bond(28, 49, 1), Bond(28, 50, 1), Bond(28, 51, 1)]
10
00000371E07B3800040000000000000000000000000000000000304000000000000000010000001E02100000000D0AE19826320882C00400880224D248000200002005000888810002C80A243281331083300024900098A94788EEE88E80000000000100000000000000020000000000000000
7
2
Gabapentin
CID:3446
2-[1-(aminomethyl)cyclohexyl]acetic acid
C9H17NO2
C1CCC(CC1)(CC(=O)O)CN
171.24
C1CCC(CC1)(CC(=O)O)CN
C1CCC(CC1)(CC(=O)O)CN
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
-1.1
UGJMXCAKCUNAIE-UHFFFAOYSA-N
[Bond(1, 12, 1), Bond(1, 29, 1), Bond(2, 12, 2), Bond(3, 11, 1), Bond(3, 27, 1), Bond(3, 28, 1), Bond(4, 5, 1), Bond(4, 6, 1), Bond(4, 10, 1), Bond(4, 11, 1), Bond(5, 7, 1), Bond(5, 13, 1), Bond(5, 14, 1), Bond(6, 8, 1), Bond(6, 15, 1), Bond(6, 16, 1), Bond(7, 9, 1), Bond(7, 17, 1), Bond(7, 18, 1), Bond(8, 9, 1), Bond(8, 19, 1), Bond(8, 20, 1), Bond(9, 21, 1), Bond(9, 22, 1), Bond(10, 12, 1), Bond(10, 23, 1), Bond(10, 24, 1), Bond(11, 25, 1), Bond(11, 26, 1)]
3
00000371E0723000000000000000000000000000000000000000300000000000000000000000001E00100800000E00C18004000800400200080000900800000000000000000081000000000012008000004000040000000001BCC8E08F00000000000000000000000000000000000000000000
3
2
Tramadol HCL
CID:63013
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
C16H26ClNO2
CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O.Cl
299.839
CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O.Cl
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O.Cl
InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t14-,16+;/m1./s1
None
PPKXEPBICJTCRU-XMZRARIVSA-N
[Bond(1, 46, 1), Bond(2, 6, 1), Bond(2, 32, 1), Bond(3, 17, 1), Bond(3, 20, 1), Bond(4, 11, 1), Bond(4, 15, 1), Bond(4, 16, 1), Bond(5, 6, 1), Bond(5, 7, 1), Bond(5, 11, 1), Bond(5, 21, 1), Bond(6, 8, 1), Bond(6, 12, 1), Bond(7, 9, 1), Bond(7, 22, 1), Bond(7, 23, 1), Bond(8, 10, 1), Bond(8, 24, 1), Bond(8, 25, 1), Bond(9, 10, 1), Bond(9, 26, 1), Bond(9, 27, 1), Bond(10, 28, 1), Bond(10, 29, 1), Bond(11, 30, 1), Bond(11, 31, 1), Bond(12, 13, 2), Bond(12, 14, 1), Bond(13, 17, 1), Bond(13, 33, 1), Bond(14, 18, 2), Bond(14, 34, 1), Bond(15, 35, 1), Bond(15, 36, 1), Bond(15, 37, 1), Bond(16, 38, 1), Bond(16, 39, 1), Bond(16, 40, 1), Bond(17, 19, 2), Bond(18, 19, 1), Bond(18, 41, 1), Bond(19, 42, 1), Bond(20, 43, 1), Bond(20, 44, 1), Bond(20, 45, 1)]
4
00000371E07A3000040000000000000000000000000000000000306000000000000000010000001E00000800000D44C198063206830006008002204200000208002020000888000E08880C262284B11A84702026C01108B807D0C0F00E80000100000000000000020000300000000000000000
3
2
CID:33741
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
C16H25NO2
CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O
263.381
CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
2.6
TVYLLZQTGLZFBW-ZBFHGGJFSA-N
[Bond(1, 5, 1), Bond(1, 31, 1), Bond(2, 16, 1), Bond(2, 19, 1), Bond(3, 10, 1), Bond(3, 14, 1), Bond(3, 15, 1), Bond(4, 5, 1), Bond(4, 6, 1), Bond(4, 10, 1), Bond(4, 20, 1), Bond(5, 7, 1), Bond(5, 11, 1), Bond(6, 8, 1), Bond(6, 21, 1), Bond(6, 22, 1), Bond(7, 9, 1), Bond(7, 23, 1), Bond(7, 24, 1), Bond(8, 9, 1), Bond(8, 25, 1), Bond(8, 26, 1), Bond(9, 27, 1), Bond(9, 28, 1), Bond(10, 29, 1), Bond(10, 30, 1), Bond(11, 12, 2), Bond(11, 13, 1), Bond(12, 16, 1), Bond(12, 32, 1), Bond(13, 17, 2), Bond(13, 33, 1), Bond(14, 34, 1), Bond(14, 35, 1), Bond(14, 36, 1), Bond(15, 37, 1), Bond(15, 38, 1), Bond(15, 39, 1), Bond(16, 18, 2), Bond(17, 18, 1), Bond(17, 40, 1), Bond(18, 41, 1), Bond(19, 42, 1), Bond(19, 43, 1), Bond(19, 44, 1)]
4
00000371E07A3000000000000000000000000000000000000000306000000000000000010000001E00000800000D44C198063206830006008002204200000208002020000888000E08880C262284B11A84702026C01108B807D0C0F00E80000100000000000000020000300000000000000000
3
1
CID:67108333
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydron;chloride
C16H26ClNO2
[H+].CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O.[Cl-]
299.839
[H+].CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O.[Cl-]
[H+].CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O.[Cl-]
InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t14-,16+;/m1./s1
None
PPKXEPBICJTCRU-XMZRARIVSA-N
[Bond(2, 6, 1), Bond(2, 32, 1), Bond(3, 17, 1), Bond(3, 20, 1), Bond(4, 11, 1), Bond(4, 15, 1), Bond(4, 16, 1), Bond(5, 6, 1), Bond(5, 7, 1), Bond(5, 11, 1), Bond(5, 21, 1), Bond(6, 8, 1), Bond(6, 12, 1), Bond(7, 9, 1), Bond(7, 22, 1), Bond(7, 23, 1), Bond(8, 10, 1), Bond(8, 24, 1), Bond(8, 25, 1), Bond(9, 10, 1), Bond(9, 26, 1), Bond(9, 27, 1), Bond(10, 28, 1), Bond(10, 29, 1), Bond(11, 30, 1), Bond(11, 31, 1), Bond(12, 13, 2), Bond(12, 14, 1), Bond(13, 17, 1), Bond(13, 33, 1), Bond(14, 18, 2), Bond(14, 34, 1), Bond(15, 38, 1), Bond(15, 39, 1), Bond(15, 40, 1), Bond(16, 35, 1), Bond(16, 36, 1), Bond(16, 37, 1), Bond(17, 19, 2), Bond(18, 19, 1), Bond(18, 41, 1), Bond(19, 42, 1), Bond(20, 43, 1), Bond(20, 44, 1), Bond(20, 45, 1)]
4
00000371E07A3000040000000000000000000000000000000000306000000000000000010000001E00000800000D44C198063206830006008002204200000208002020000888000E08880C262284B11A84702026C01108B807D0C0F00E80000100000000000000020000300000000000000000
4
2
Amoxicillin
CID:33613
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
C16H19N3O5S
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C
365.404
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
-2
LSQZJLSUYDQPKJ-NJBDSQKTSA-N
[Bond(1, 10, 1), Bond(1, 11, 1), Bond(2, 14, 2), Bond(3, 17, 1), Bond(3, 37, 1), Bond(4, 17, 2), Bond(5, 18, 2), Bond(6, 25, 1), Bond(6, 44, 1), Bond(7, 10, 1), Bond(7, 12, 1), Bond(7, 14, 1), Bond(8, 13, 1), Bond(8, 18, 1), Bond(8, 35, 1), Bond(9, 19, 1), Bond(9, 38, 1), Bond(9, 39, 1), Bond(10, 13, 1), Bond(10, 26, 1), Bond(11, 12, 1), Bond(11, 15, 1), Bond(11, 16, 1), Bond(12, 17, 1), Bond(12, 27, 1), Bond(13, 14, 1), Bond(13, 28, 1), Bond(15, 32, 1), Bond(15, 33, 1), Bond(15, 34, 1), Bond(16, 29, 1), Bond(16, 30, 1), Bond(16, 31, 1), Bond(18, 19, 1), Bond(19, 20, 1), Bond(19, 36, 1), Bond(20, 21, 2), Bond(20, 22, 1), Bond(21, 23, 1), Bond(21, 40, 1), Bond(22, 24, 2), Bond(22, 41, 1), Bond(23, 25, 2), Bond(23, 42, 1), Bond(24, 25, 1), Bond(24, 43, 1)]
4
00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000C2CC5D804B20E83C00208880221D218008200006020100888818E0C880A663AA2953394700064D611B8980798D8818E20000000000000004000000000000000000000000000
7
4
Azithromycin
CID:447043
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
C38H72N2O12
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O
748.996
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O
InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
4
MQTOSJVFKKJCRP-BICOPXKESA-N
[Bond(1, 15, 1), Bond(1, 22, 1), Bond(2, 18, 1), Bond(2, 24, 1), Bond(3, 17, 1), Bond(3, 82, 1), Bond(4, 22, 1), Bond(4, 37, 1), Bond(5, 24, 1), Bond(5, 36, 1), Bond(6, 38, 1), Bond(6, 40, 1), Bond(7, 26, 1), Bond(7, 52, 1), Bond(8, 27, 1), Bond(8, 109, 1), Bond(9, 31, 1), Bond(9, 110, 1), Bond(10, 33, 1), Bond(10, 111, 1), Bond(11, 35, 1), Bond(11, 112, 1), Bond(12, 40, 2), Bond(13, 28, 1), Bond(13, 32, 1), Bond(13, 46, 1), Bond(14, 29, 1), Bond(14, 49, 1), Bond(14, 50, 1), Bond(15, 16, 1), Bond(15, 17, 1), Bond(15, 53, 1), Bond(16, 18, 1), Bond(16, 23, 1), Bond(16, 54, 1), Bond(17, 19, 1), Bond(17, 25, 1), Bond(18, 21, 1), Bond(18, 55, 1), Bond(19, 20, 1), Bond(19, 56, 1), Bond(19, 57, 1), Bond(20, 28, 1), Bond(20, 39, 1), Bond(20, 58, 1), Bond(21, 40, 1), Bond(21, 41, 1), Bond(21, 59, 1), Bond(22, 27, 1), Bond(22, 60, 1), Bond(23, 61, 1), Bond(23, 62, 1), Bond(23, 63, 1), Bond(24, 30, 1), Bond(24, 64, 1), Bond(25, 65, 1), Bond(25, 66, 1), Bond(25, 67, 1), Bond(26, 30, 1), Bond(26, 31, 1), Bond(26, 42, 1), Bond(27, 29, 1), Bond(27, 68, 1), Bond(28, 69, 1), Bond(28, 70, 1), Bond(29, 34, 1), Bond(29, 71, 1), Bond(30, 72, 1), Bond(30, 73, 1), Bond(31, 36, 1), Bond(31, 74, 1), Bond(32, 35, 1), Bond(32, 43, 1), Bond(32, 75, 1), Bond(33, 35, 1), Bond(33, 38, 1), Bond(33, 44, 1), Bond(34, 37, 1), Bond(34, 76, 1), Bond(34, 77, 1), Bond(35, 78, 1), Bond(36, 47, 1), Bond(36, 79, 1), Bond(37, 48, 1), Bond(37, 80, 1), Bond(38, 45, 1), Bond(38, 81, 1), Bond(39, 83, 1), Bond(39, 84, 1), Bond(39, 85, 1), Bond(41, 86, 1), Bond(41, 87, 1), Bond(41, 88, 1), Bond(42, 89, 1), Bond(42, 90, 1), Bond(42, 91, 1), Bond(43, 92, 1), Bond(43, 93, 1), Bond(43, 94, 1), Bond(44, 95, 1), Bond(44, 96, 1), Bond(44, 97, 1), Bond(45, 51, 1), Bond(45, 98, 1), Bond(45, 99, 1), Bond(46, 100, 1), Bond(46, 101, 1), Bond(46, 102, 1), Bond(47, 103, 1), Bond(47, 104, 1), Bond(47, 105, 1), Bond(48, 106, 1), Bond(48, 107, 1), Bond(48, 108, 1), Bond(49, 113, 1), Bond(49, 114, 1), Bond(49, 115, 1), Bond(50, 116, 1), Bond(50, 117, 1), Bond(50, 118, 1), Bond(51, 119, 1), Bond(51, 120, 1), Bond(51, 121, 1), Bond(52, 122, 1), Bond(52, 123, 1), Bond(52, 124, 1)]
7
00000371F07F3C00000000000000000000000000000000000000244800000000000000000000001E00000800000D7CF18007020803000600080000900800000000000000000001080000131016008000264000072000970001F8FCFECE00000000000000000000000000000000000000000000
14
5
Atorvastatin Calcium
CID:60822
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
C66H68CaF2N4O10
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
1155.363
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
None
FQCKMBLVYCEXJB-MNSAWQCASA-L
[Bond(2, 66, 1), Bond(3, 67, 1), Bond(4, 32, 1), Bond(4, 122, 1), Bond(5, 33, 1), Bond(5, 123, 1), Bond(6, 44, 1), Bond(6, 138, 1), Bond(7, 45, 1), Bond(7, 139, 1), Bond(8, 46, 2), Bond(9, 47, 2), Bond(10, 72, 1), Bond(11, 72, 2), Bond(12, 73, 1), Bond(13, 73, 2), Bond(14, 18, 1), Bond(14, 20, 1), Bond(14, 22, 1), Bond(15, 19, 1), Bond(15, 21, 1), Bond(15, 23, 1), Bond(16, 46, 1), Bond(16, 68, 1), Bond(16, 128, 1), Bond(17, 47, 1), Bond(17, 69, 1), Bond(17, 129, 1), Bond(18, 24, 1), Bond(18, 26, 2), Bond(19, 25, 1), Bond(19, 27, 2), Bond(20, 28, 1), Bond(20, 84, 1), Bond(20, 85, 1), Bond(21, 29, 1), Bond(21, 86, 1), Bond(21, 87, 1), Bond(22, 30, 2), Bond(22, 36, 1), Bond(23, 31, 2), Bond(23, 37, 1), Bond(24, 38, 1), Bond(24, 39, 1), Bond(24, 88, 1), Bond(25, 40, 1), Bond(25, 41, 1), Bond(25, 89, 1), Bond(26, 30, 1), Bond(26, 46, 1), Bond(27, 31, 1), Bond(27, 47, 1), Bond(28, 32, 1), Bond(28, 90, 1), Bond(28, 91, 1), Bond(29, 33, 1), Bond(29, 92, 1), Bond(29, 93, 1), Bond(30, 42, 1), Bond(31, 43, 1), Bond(32, 34, 1), Bond(32, 94, 1), Bond(33, 35, 1), Bond(33, 95, 1), Bond(34, 44, 1), Bond(34, 96, 1), Bond(34, 97, 1), Bond(35, 45, 1), Bond(35, 98, 1), Bond(35, 99, 1), Bond(36, 48, 2), Bond(36, 49, 1), Bond(37, 50, 2), Bond(37, 51, 1), Bond(38, 100, 1), Bond(38, 104, 1), Bond(38, 105, 1), Bond(39, 101, 1), Bond(39, 102, 1), Bond(39, 103, 1), Bond(40, 109, 1), Bond(40, 110, 1), Bond(40, 111, 1), Bond(41, 106, 1), Bond(41, 107, 1), Bond(41, 108, 1), Bond(42, 54, 2), Bond(42, 55, 1), Bond(43, 56, 2), Bond(43, 57, 1), Bond(44, 52, 1), Bond(44, 112, 1), Bond(45, 53, 1), Bond(45, 113, 1), Bond(48, 58, 1), Bond(48, 114, 1), Bond(49, 59, 2), Bond(49, 115, 1), Bond(50, 60, 1), Bond(50, 116, 1), Bond(51, 61, 2), Bond(51, 117, 1), Bond(52, 72, 1), Bond(52, 118, 1), Bond(52, 119, 1), Bond(53, 73, 1), Bond(53, 120, 1), Bond(53, 121, 1), Bond(54, 62, 1), Bond(54, 124, 1), Bond(55, 63, 2), Bond(55, 125, 1), Bond(56, 64, 1), Bond(56, 126, 1), Bond(57, 65, 2), Bond(57, 127, 1), Bond(58, 66, 2), Bond(58, 130, 1), Bond(59, 66, 1), Bond(59, 131, 1), Bond(60, 67, 2), Bond(60, 132, 1), Bond(61, 67, 1), Bond(61, 133, 1), Bond(62, 70, 2), Bond(62, 134, 1), Bond(63, 70, 1), Bond(63, 135, 1), Bond(64, 71, 2), Bond(64, 136, 1), Bond(65, 71, 1), Bond(65, 137, 1), Bond(68, 74, 2), Bond(68, 75, 1), Bond(69, 76, 2), Bond(69, 77, 1), Bond(70, 140, 1), Bond(71, 141, 1), Bond(74, 78, 1), Bond(74, 142, 1), Bond(75, 79, 2), Bond(75, 143, 1), Bond(76, 80, 1), Bond(76, 144, 1), Bond(77, 81, 2), Bond(77, 145, 1), Bond(78, 82, 2), Bond(78, 146, 1), Bond(79, 82, 1), Bond(79, 147, 1), Bond(80, 83, 2), Bond(80, 148, 1), Bond(81, 83, 1), Bond(81, 149, 1), Bond(82, 150, 1), Bond(83, 151, 1)]
22
00000371F07FBD80000008000000000000000000000162C000003060C183000000000001F400001F00100800000D1CE19E0E32C893CC1200A80325F25C0082802025022008D8213864D80830FEC0D59184618867B400C8C9479CFCE6CE80000000000000000000000000000000000000000000
12
6
CID:15378998
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
C66H68CaF2N4O10
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
1155.363
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
None
FQCKMBLVYCEXJB-MNSAWQCASA-L
[Bond(1, 10, 7), Bond(1, 11, 7), Bond(2, 66, 1), Bond(3, 67, 1), Bond(4, 32, 1), Bond(4, 122, 1), Bond(5, 33, 1), Bond(5, 123, 1), Bond(6, 44, 1), Bond(6, 134, 1), Bond(7, 45, 1), Bond(7, 135, 1), Bond(8, 46, 2), Bond(9, 47, 2), Bond(10, 68, 1), Bond(11, 69, 1), Bond(12, 68, 2), Bond(13, 69, 2), Bond(14, 18, 1), Bond(14, 20, 1), Bond(14, 22, 1), Bond(15, 19, 1), Bond(15, 21, 1), Bond(15, 23, 1), Bond(16, 46, 1), Bond(16, 70, 1), Bond(16, 128, 1), Bond(17, 47, 1), Bond(17, 71, 1), Bond(17, 129, 1), Bond(18, 24, 1), Bond(18, 28, 2), Bond(19, 25, 1), Bond(19, 29, 2), Bond(20, 26, 1), Bond(20, 84, 1), Bond(20, 85, 1), Bond(21, 27, 1), Bond(21, 86, 1), Bond(21, 87, 1), Bond(22, 30, 2), Bond(22, 36, 1), Bond(23, 31, 2), Bond(23, 37, 1), Bond(24, 38, 1), Bond(24, 39, 1), Bond(24, 88, 1), Bond(25, 40, 1), Bond(25, 41, 1), Bond(25, 89, 1), Bond(26, 32, 1), Bond(26, 90, 1), Bond(26, 91, 1), Bond(27, 33, 1), Bond(27, 92, 1), Bond(27, 93, 1), Bond(28, 30, 1), Bond(28, 46, 1), Bond(29, 31, 1), Bond(29, 47, 1), Bond(30, 42, 1), Bond(31, 43, 1), Bond(32, 34, 1), Bond(32, 94, 1), Bond(33, 35, 1), Bond(33, 95, 1), Bond(34, 44, 1), Bond(34, 96, 1), Bond(34, 97, 1), Bond(35, 45, 1), Bond(35, 98, 1), Bond(35, 99, 1), Bond(36, 50, 2), Bond(36, 51, 1), Bond(37, 52, 2), Bond(37, 53, 1), Bond(38, 103, 1), Bond(38, 104, 1), Bond(38, 105, 1), Bond(39, 100, 1), Bond(39, 101, 1), Bond(39, 102, 1), Bond(40, 109, 1), Bond(40, 110, 1), Bond(40, 111, 1), Bond(41, 106, 1), Bond(41, 107, 1), Bond(41, 108, 1), Bond(42, 54, 2), Bond(42, 55, 1), Bond(43, 56, 2), Bond(43, 57, 1), Bond(44, 48, 1), Bond(44, 112, 1), Bond(45, 49, 1), Bond(45, 113, 1), Bond(48, 68, 1), Bond(48, 114, 1), Bond(48, 115, 1), Bond(49, 69, 1), Bond(49, 116, 1), Bond(49, 117, 1), Bond(50, 58, 1), Bond(50, 118, 1), Bond(51, 59, 2), Bond(51, 119, 1), Bond(52, 60, 1), Bond(52, 120, 1), Bond(53, 61, 2), Bond(53, 121, 1), Bond(54, 62, 1), Bond(54, 124, 1), Bond(55, 63, 2), Bond(55, 125, 1), Bond(56, 64, 1), Bond(56, 126, 1), Bond(57, 65, 2), Bond(57, 127, 1), Bond(58, 66, 2), Bond(58, 130, 1), Bond(59, 66, 1), Bond(59, 131, 1), Bond(60, 67, 2), Bond(60, 132, 1), Bond(61, 67, 1), Bond(61, 133, 1), Bond(62, 72, 2), Bond(62, 136, 1), Bond(63, 72, 1), Bond(63, 137, 1), Bond(64, 73, 2), Bond(64, 138, 1), Bond(65, 73, 1), Bond(65, 139, 1), Bond(70, 74, 2), Bond(70, 75, 1), Bond(71, 76, 2), Bond(71, 77, 1), Bond(72, 140, 1), Bond(73, 141, 1), Bond(74, 78, 1), Bond(74, 142, 1), Bond(75, 79, 2), Bond(75, 143, 1), Bond(76, 80, 1), Bond(76, 144, 1), Bond(77, 81, 2), Bond(77, 145, 1), Bond(78, 82, 2), Bond(78, 146, 1), Bond(79, 82, 1), Bond(79, 147, 1), Bond(80, 83, 2), Bond(80, 148, 1), Bond(81, 83, 1), Bond(81, 149, 1), Bond(82, 150, 1), Bond(83, 151, 1)]
26
00000371F07FBD80000008000000000000000000000162C000003060C183000000000001F400001F00100800000D1CE19E0E32C893CC1200A80325F25C0082802025022008D8213864D80830FEC0D59184618867B400C8C9479CFCE6CE80000000000000000000000000000000000000000000
12
6
CID:60823
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
C33H35FN2O5
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
558.65
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
5
XUKUURHRXDUEBC-KAYWLYCHSA-N
[Bond(1, 33, 1), Bond(2, 16, 1), Bond(2, 61, 1), Bond(3, 22, 1), Bond(3, 67, 1), Bond(4, 23, 2), Bond(5, 35, 1), Bond(5, 73, 1), Bond(6, 35, 2), Bond(7, 9, 1), Bond(7, 10, 1), Bond(7, 11, 1), Bond(8, 23, 1), Bond(8, 34, 1), Bond(8, 64, 1), Bond(9, 12, 1), Bond(9, 14, 2), Bond(10, 13, 1), Bond(10, 42, 1), Bond(10, 43, 1), Bond(11, 15, 2), Bond(11, 18, 1), Bond(12, 19, 1), Bond(12, 20, 1), Bond(12, 44, 1), Bond(13, 16, 1), Bond(13, 45, 1), Bond(13, 46, 1), Bond(14, 15, 1), Bond(14, 23, 1), Bond(15, 21, 1), Bond(16, 17, 1), Bond(16, 47, 1), Bond(17, 22, 1), Bond(17, 48, 1), Bond(17, 49, 1), Bond(18, 25, 2), Bond(18, 26, 1), Bond(19, 53, 1), Bond(19, 54, 1), Bond(19, 55, 1), Bond(20, 50, 1), Bond(20, 51, 1), Bond(20, 52, 1), Bond(21, 27, 2), Bond(21, 28, 1), Bond(22, 24, 1), Bond(22, 56, 1), Bond(24, 35, 1), Bond(24, 57, 1), Bond(24, 58, 1), Bond(25, 29, 1), Bond(25, 59, 1), Bond(26, 30, 2), Bond(26, 60, 1), Bond(27, 31, 1), Bond(27, 62, 1), Bond(28, 32, 2), Bond(28, 63, 1), Bond(29, 33, 2), Bond(29, 65, 1), Bond(30, 33, 1), Bond(30, 66, 1), Bond(31, 36, 2), Bond(31, 68, 1), Bond(32, 36, 1), Bond(32, 69, 1), Bond(34, 37, 2), Bond(34, 38, 1), Bond(36, 70, 1), Bond(37, 39, 1), Bond(37, 71, 1), Bond(38, 40, 2), Bond(38, 72, 1), Bond(39, 41, 2), Bond(39, 74, 1), Bond(40, 41, 1), Bond(40, 75, 1), Bond(41, 76, 1)]
12
00000371F07F39000000000000000000000000000001600000003060C000000000000001D400001F00100800000D1CE19E0E32C893CC1200A80325F25C0082802025022008D8213864D80830FEC0D59184618867B400C8C9479CFCE6CE80000000000000000000000000000000000000000000
6
4
CID:656846
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;trihydrate
C66H74CaF2N4O13
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.O.O.O.[Ca+2]
1209.408
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.O.O.O.[Ca+2]
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.O.O.O.[Ca+2]
InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1
None
SHZPNDRIDUBNMH-NIJVSVLQSA-L
[Bond(2, 69, 1), Bond(3, 70, 1), Bond(4, 35, 1), Bond(4, 125, 1), Bond(5, 36, 1), Bond(5, 126, 1), Bond(6, 47, 1), Bond(6, 141, 1), Bond(7, 48, 1), Bond(7, 142, 1), Bond(8, 49, 2), Bond(9, 50, 2), Bond(10, 75, 1), Bond(11, 75, 2), Bond(12, 76, 1), Bond(13, 76, 2), Bond(14, 155, 1), Bond(14, 156, 1), Bond(15, 157, 1), Bond(15, 158, 1), Bond(16, 159, 1), Bond(16, 160, 1), Bond(17, 21, 1), Bond(17, 23, 1), Bond(17, 25, 1), Bond(18, 22, 1), Bond(18, 24, 1), Bond(18, 26, 1), Bond(19, 49, 1), Bond(19, 71, 1), Bond(19, 131, 1), Bond(20, 50, 1), Bond(20, 72, 1), Bond(20, 132, 1), Bond(21, 27, 1), Bond(21, 29, 2), Bond(22, 28, 1), Bond(22, 30, 2), Bond(23, 31, 1), Bond(23, 87, 1), Bond(23, 88, 1), Bond(24, 32, 1), Bond(24, 89, 1), Bond(24, 90, 1), Bond(25, 33, 2), Bond(25, 39, 1), Bond(26, 34, 2), Bond(26, 40, 1), Bond(27, 41, 1), Bond(27, 42, 1), Bond(27, 91, 1), Bond(28, 43, 1), Bond(28, 44, 1), Bond(28, 92, 1), Bond(29, 33, 1), Bond(29, 49, 1), Bond(30, 34, 1), Bond(30, 50, 1), Bond(31, 35, 1), Bond(31, 93, 1), Bond(31, 94, 1), Bond(32, 36, 1), Bond(32, 95, 1), Bond(32, 96, 1), Bond(33, 45, 1), Bond(34, 46, 1), Bond(35, 37, 1), Bond(35, 97, 1), Bond(36, 38, 1), Bond(36, 98, 1), Bond(37, 47, 1), Bond(37, 99, 1), Bond(37, 100, 1), Bond(38, 48, 1), Bond(38, 101, 1), Bond(38, 102, 1), Bond(39, 51, 2), Bond(39, 52, 1), Bond(40, 53, 2), Bond(40, 54, 1), Bond(41, 104, 1), Bond(41, 105, 1), Bond(41, 106, 1), Bond(42, 103, 1), Bond(42, 107, 1), Bond(42, 108, 1), Bond(43, 109, 1), Bond(43, 110, 1), Bond(43, 111, 1), Bond(44, 112, 1), Bond(44, 113, 1), Bond(44, 114, 1), Bond(45, 57, 2), Bond(45, 58, 1), Bond(46, 59, 2), Bond(46, 60, 1), Bond(47, 55, 1), Bond(47, 115, 1), Bond(48, 56, 1), Bond(48, 116, 1), Bond(51, 61, 1), Bond(51, 117, 1), Bond(52, 62, 2), Bond(52, 118, 1), Bond(53, 63, 1), Bond(53, 119, 1), Bond(54, 64, 2), Bond(54, 120, 1), Bond(55, 75, 1), Bond(55, 121, 1), Bond(55, 122, 1), Bond(56, 76, 1), Bond(56, 123, 1), Bond(56, 124, 1), Bond(57, 65, 1), Bond(57, 127, 1), Bond(58, 66, 2), Bond(58, 128, 1), Bond(59, 67, 1), Bond(59, 129, 1), Bond(60, 68, 2), Bond(60, 130, 1), Bond(61, 69, 2), Bond(61, 133, 1), Bond(62, 69, 1), Bond(62, 134, 1), Bond(63, 70, 2), Bond(63, 135, 1), Bond(64, 70, 1), Bond(64, 136, 1), Bond(65, 73, 2), Bond(65, 137, 1), Bond(66, 73, 1), Bond(66, 138, 1), Bond(67, 74, 2), Bond(67, 139, 1), Bond(68, 74, 1), Bond(68, 140, 1), Bond(71, 77, 2), Bond(71, 78, 1), Bond(72, 79, 2), Bond(72, 80, 1), Bond(73, 143, 1), Bond(74, 144, 1), Bond(77, 81, 1), Bond(77, 145, 1), Bond(78, 82, 2), Bond(78, 146, 1), Bond(79, 83, 1), Bond(79, 147, 1), Bond(80, 84, 2), Bond(80, 148, 1), Bond(81, 85, 2), Bond(81, 149, 1), Bond(82, 85, 1), Bond(82, 150, 1), Bond(83, 86, 2), Bond(83, 151, 1), Bond(84, 86, 1), Bond(84, 152, 1), Bond(85, 153, 1), Bond(86, 154, 1)]
22
00000371F07FBD80000008000000000000000000000162C000003060C183000000000001F400001F00100800000D1CE19E0E32C893CC1200A80325F25C0082802025022008D8213864D80830FEC0D59184618867B400C8C9479CFCE6CE80000000000000000000000000000000000000000000
15
9
CID:11227182
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
C33H34CaFN2O5+
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
597.72
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
InChI=1S/C33H35FN2O5.Ca/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+2/p-1/t26-,27-;/m1./s1
None
DYJKAHNDTTZSNX-CNZCJKERSA-M
[Bond(2, 34, 1), Bond(3, 17, 1), Bond(3, 62, 1), Bond(4, 23, 1), Bond(4, 68, 1), Bond(5, 24, 2), Bond(6, 37, 1), Bond(7, 37, 2), Bond(8, 10, 1), Bond(8, 11, 1), Bond(8, 12, 1), Bond(9, 24, 1), Bond(9, 35, 1), Bond(9, 65, 1), Bond(10, 13, 1), Bond(10, 15, 2), Bond(11, 14, 1), Bond(11, 43, 1), Bond(11, 44, 1), Bond(12, 16, 2), Bond(12, 19, 1), Bond(13, 20, 1), Bond(13, 21, 1), Bond(13, 45, 1), Bond(14, 17, 1), Bond(14, 46, 1), Bond(14, 47, 1), Bond(15, 16, 1), Bond(15, 24, 1), Bond(16, 22, 1), Bond(17, 18, 1), Bond(17, 48, 1), Bond(18, 23, 1), Bond(18, 49, 1), Bond(18, 50, 1), Bond(19, 25, 2), Bond(19, 26, 1), Bond(20, 54, 1), Bond(20, 55, 1), Bond(20, 56, 1), Bond(21, 51, 1), Bond(21, 52, 1), Bond(21, 53, 1), Bond(22, 28, 2), Bond(22, 29, 1), Bond(23, 27, 1), Bond(23, 57, 1), Bond(25, 30, 1), Bond(25, 58, 1), Bond(26, 31, 2), Bond(26, 59, 1), Bond(27, 37, 1), Bond(27, 60, 1), Bond(27, 61, 1), Bond(28, 32, 1), Bond(28, 63, 1), Bond(29, 33, 2), Bond(29, 64, 1), Bond(30, 34, 2), Bond(30, 66, 1), Bond(31, 34, 1), Bond(31, 67, 1), Bond(32, 36, 2), Bond(32, 69, 1), Bond(33, 36, 1), Bond(33, 70, 1), Bond(35, 38, 2), Bond(35, 39, 1), Bond(36, 71, 1), Bond(38, 40, 1), Bond(38, 72, 1), Bond(39, 41, 2), Bond(39, 73, 1), Bond(40, 42, 2), Bond(40, 74, 1), Bond(41, 42, 1), Bond(41, 75, 1), Bond(42, 76, 1)]
11
00000371F07F39000000080000000000000000000001600000003060C000000000000001D400001F00100800000D1CE19E0E32C893CC1200A80325F25C0082802025022008D8213864D80830FEC0D59184618867B400C8C9479CFCE6CE80000000000000000000000000000000000000000000
6
3
CID:45790066
calcium;calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
C66H68Ca2F2N4O10
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca].[Ca+2]
1195.441
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca].[Ca+2]
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca].[Ca+2]
InChI=1S/2C33H35FN2O5.2Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;/q;;;+2/p-2/t2*26-,27-;;/m11../s1
None
SNEPKQUWODKSAZ-SVWYKLQNSA-L
[Bond(3, 67, 1), Bond(4, 68, 1), Bond(5, 33, 1), Bond(5, 123, 1), Bond(6, 34, 1), Bond(6, 124, 1), Bond(7, 45, 1), Bond(7, 139, 1), Bond(8, 46, 1), Bond(8, 140, 1), Bond(9, 47, 2), Bond(10, 48, 2), Bond(11, 73, 1), Bond(12, 73, 2), Bond(13, 74, 1), Bond(14, 74, 2), Bond(15, 19, 1), Bond(15, 21, 1), Bond(15, 23, 1), Bond(16, 20, 1), Bond(16, 22, 1), Bond(16, 24, 1), Bond(17, 47, 1), Bond(17, 69, 1), Bond(17, 129, 1), Bond(18, 48, 1), Bond(18, 70, 1), Bond(18, 130, 1), Bond(19, 25, 1), Bond(19, 27, 2), Bond(20, 26, 1), Bond(20, 28, 2), Bond(21, 29, 1), Bond(21, 85, 1), Bond(21, 86, 1), Bond(22, 30, 1), Bond(22, 87, 1), Bond(22, 88, 1), Bond(23, 31, 2), Bond(23, 37, 1), Bond(24, 32, 2), Bond(24, 38, 1), Bond(25, 39, 1), Bond(25, 40, 1), Bond(25, 89, 1), Bond(26, 41, 1), Bond(26, 42, 1), Bond(26, 90, 1), Bond(27, 31, 1), Bond(27, 47, 1), Bond(28, 32, 1), Bond(28, 48, 1), Bond(29, 33, 1), Bond(29, 91, 1), Bond(29, 92, 1), Bond(30, 34, 1), Bond(30, 93, 1), Bond(30, 94, 1), Bond(31, 43, 1), Bond(32, 44, 1), Bond(33, 35, 1), Bond(33, 95, 1), Bond(34, 36, 1), Bond(34, 96, 1), Bond(35, 45, 1), Bond(35, 97, 1), Bond(35, 98, 1), Bond(36, 46, 1), Bond(36, 99, 1), Bond(36, 100, 1), Bond(37, 49, 2), Bond(37, 50, 1), Bond(38, 51, 2), Bond(38, 52, 1), Bond(39, 101, 1), Bond(39, 105, 1), Bond(39, 106, 1), Bond(40, 102, 1), Bond(40, 103, 1), Bond(40, 104, 1), Bond(41, 110, 1), Bond(41, 111, 1), Bond(41, 112, 1), Bond(42, 107, 1), Bond(42, 108, 1), Bond(42, 109, 1), Bond(43, 55, 2), Bond(43, 56, 1), Bond(44, 57, 2), Bond(44, 58, 1), Bond(45, 53, 1), Bond(45, 113, 1), Bond(46, 54, 1), Bond(46, 114, 1), Bond(49, 59, 1), Bond(49, 115, 1), Bond(50, 60, 2), Bond(50, 116, 1), Bond(51, 61, 1), Bond(51, 117, 1), Bond(52, 62, 2), Bond(52, 118, 1), Bond(53, 73, 1), Bond(53, 119, 1), Bond(53, 120, 1), Bond(54, 74, 1), Bond(54, 121, 1), Bond(54, 122, 1), Bond(55, 63, 1), Bond(55, 125, 1), Bond(56, 64, 2), Bond(56, 126, 1), Bond(57, 65, 1), Bond(57, 127, 1), Bond(58, 66, 2), Bond(58, 128, 1), Bond(59, 67, 2), Bond(59, 131, 1), Bond(60, 67, 1), Bond(60, 132, 1), Bond(61, 68, 2), Bond(61, 133, 1), Bond(62, 68, 1), Bond(62, 134, 1), Bond(63, 71, 2), Bond(63, 135, 1), Bond(64, 71, 1), Bond(64, 136, 1), Bond(65, 72, 2), Bond(65, 137, 1), Bond(66, 72, 1), Bond(66, 138, 1), Bond(69, 75, 2), Bond(69, 76, 1), Bond(70, 77, 2), Bond(70, 78, 1), Bond(71, 141, 1), Bond(72, 142, 1), Bond(75, 79, 1), Bond(75, 143, 1), Bond(76, 80, 2), Bond(76, 144, 1), Bond(77, 81, 1), Bond(77, 145, 1), Bond(78, 82, 2), Bond(78, 146, 1), Bond(79, 83, 2), Bond(79, 147, 1), Bond(80, 83, 1), Bond(80, 148, 1), Bond(81, 84, 2), Bond(81, 149, 1), Bond(82, 84, 1), Bond(82, 150, 1), Bond(83, 151, 1), Bond(84, 152, 1)]
22
00000371F07FBD80000008000000000000000000000162C000003060C183000000000001F400001F00100800000D1CE19E0E32C893CC1200A80325F25C0082802025022008D8213864D80830FEC0D59184618867B400C8C9479CFCE6CE80000000000000000000000000000000000000000000
12
6
CID:101610369
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-4-(C-oxido-N-phenylcarbonimidoyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
C66H68CaF2N4O10
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=NC4=CC=CC=C4)[O-].[Ca+2]
1155.363
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=NC4=CC=CC=C4)[O-].[Ca+2]
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=NC4=CC=CC=C4)[O-].[Ca+2]
InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
None
FQCKMBLVYCEXJB-MNSAWQCASA-L
[Bond(2, 66, 1), Bond(3, 69, 1), Bond(4, 32, 1), Bond(4, 118, 1), Bond(5, 33, 1), Bond(5, 125, 1), Bond(6, 43, 1), Bond(6, 131, 1), Bond(7, 46, 1), Bond(7, 136, 1), Bond(8, 45, 2), Bond(9, 47, 1), Bond(10, 70, 1), Bond(10, 145, 1), Bond(11, 70, 2), Bond(12, 72, 1), Bond(13, 72, 2), Bond(14, 18, 1), Bond(14, 19, 1), Bond(14, 21, 1), Bond(15, 20, 1), Bond(15, 23, 1), Bond(15, 27, 1), Bond(16, 45, 1), Bond(16, 67, 1), Bond(16, 128, 1), Bond(17, 47, 2), Bond(17, 73, 1), Bond(18, 22, 1), Bond(18, 24, 2), Bond(19, 25, 1), Bond(19, 84, 1), Bond(19, 85, 1), Bond(20, 28, 1), Bond(20, 30, 2), Bond(21, 26, 2), Bond(21, 36, 1), Bond(22, 37, 1), Bond(22, 38, 1), Bond(22, 86, 1), Bond(23, 29, 1), Bond(23, 87, 1), Bond(23, 88, 1), Bond(24, 26, 1), Bond(24, 45, 1), Bond(25, 32, 1), Bond(25, 89, 1), Bond(25, 90, 1), Bond(26, 39, 1), Bond(27, 31, 2), Bond(27, 40, 1), Bond(28, 41, 1), Bond(28, 42, 1), Bond(28, 91, 1), Bond(29, 33, 1), Bond(29, 92, 1), Bond(29, 93, 1), Bond(30, 31, 1), Bond(30, 47, 1), Bond(31, 44, 1), Bond(32, 34, 1), Bond(32, 94, 1), Bond(33, 35, 1), Bond(33, 95, 1), Bond(34, 43, 1), Bond(34, 96, 1), Bond(34, 97, 1), Bond(35, 46, 1), Bond(35, 98, 1), Bond(35, 99, 1), Bond(36, 48, 2), Bond(36, 49, 1), Bond(37, 100, 1), Bond(37, 101, 1), Bond(37, 105, 1), Bond(38, 102, 1), Bond(38, 103, 1), Bond(38, 104, 1), Bond(39, 51, 2), Bond(39, 52, 1), Bond(40, 53, 2), Bond(40, 54, 1), Bond(41, 109, 1), Bond(41, 110, 1), Bond(41, 111, 1), Bond(42, 106, 1), Bond(42, 107, 1), Bond(42, 108, 1), Bond(43, 50, 1), Bond(43, 112, 1), Bond(44, 56, 2), Bond(44, 57, 1), Bond(46, 55, 1), Bond(46, 113, 1), Bond(48, 58, 1), Bond(48, 114, 1), Bond(49, 59, 2), Bond(49, 115, 1), Bond(50, 70, 1), Bond(50, 116, 1), Bond(50, 117, 1), Bond(51, 60, 1), Bond(51, 119, 1), Bond(52, 61, 2), Bond(52, 120, 1), Bond(53, 62, 1), Bond(53, 121, 1), Bond(54, 63, 2), Bond(54, 122, 1), Bond(55, 72, 1), Bond(55, 123, 1), Bond(55, 124, 1), Bond(56, 64, 1), Bond(56, 126, 1), Bond(57, 65, 2), Bond(57, 127, 1), Bond(58, 66, 2), Bond(58, 129, 1), Bond(59, 66, 1), Bond(59, 130, 1), Bond(60, 68, 2), Bond(60, 132, 1), Bond(61, 68, 1), Bond(61, 133, 1), Bond(62, 69, 2), Bond(62, 134, 1), Bond(63, 69, 1), Bond(63, 135, 1), Bond(64, 71, 2), Bond(64, 137, 1), Bond(65, 71, 1), Bond(65, 138, 1), Bond(67, 74, 2), Bond(67, 75, 1), Bond(68, 139, 1), Bond(71, 140, 1), Bond(73, 76, 2), Bond(73, 77, 1), Bond(74, 78, 1), Bond(74, 141, 1), Bond(75, 79, 2), Bond(75, 142, 1), Bond(76, 81, 1), Bond(76, 143, 1), Bond(77, 82, 2), Bond(77, 144, 1), Bond(78, 80, 2), Bond(78, 146, 1), Bond(79, 80, 1), Bond(79, 147, 1), Bond(80, 148, 1), Bond(81, 83, 2), Bond(81, 149, 1), Bond(82, 83, 1), Bond(82, 150, 1), Bond(83, 151, 1)]
23
00000371F07FBD80000008000000000000000000000162C000003060C183000000000001F400001F00100800000D1CE19E0E32C893CC1200A80325F25C0082802025022008D821386CD80836FEC0D59184718867F401C8C947BCFCF6CE80000000000000000000000000000000000000000000
13
6
CID:9833468
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
C66H70CaF2N4O10
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca]
1157.379
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca]
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca]
InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/t2*26-,27-;/m11./s1
None
SSZRLAUYRCMGSP-MNSAWQCASA-N
[Bond(2, 67, 1), Bond(3, 66, 1), Bond(4, 32, 1), Bond(4, 122, 1), Bond(5, 33, 1), Bond(5, 123, 1), Bond(6, 44, 1), Bond(6, 134, 1), Bond(7, 45, 1), Bond(7, 135, 1), Bond(8, 46, 2), Bond(9, 47, 2), Bond(10, 72, 1), Bond(10, 146, 1), Bond(11, 73, 1), Bond(11, 147, 1), Bond(12, 72, 2), Bond(13, 73, 2), Bond(14, 18, 1), Bond(14, 21, 1), Bond(14, 23, 1), Bond(15, 19, 1), Bond(15, 20, 1), Bond(15, 22, 1), Bond(16, 47, 1), Bond(16, 68, 1), Bond(16, 129, 1), Bond(17, 46, 1), Bond(17, 69, 1), Bond(17, 128, 1), Bond(18, 25, 1), Bond(18, 27, 2), Bond(19, 24, 1), Bond(19, 26, 2), Bond(20, 28, 1), Bond(20, 86, 1), Bond(20, 87, 1), Bond(21, 29, 1), Bond(21, 84, 1), Bond(21, 85, 1), Bond(22, 30, 2), Bond(22, 36, 1), Bond(23, 31, 2), Bond(23, 37, 1), Bond(24, 38, 1), Bond(24, 39, 1), Bond(24, 88, 1), Bond(25, 40, 1), Bond(25, 41, 1), Bond(25, 89, 1), Bond(26, 30, 1), Bond(26, 46, 1), Bond(27, 31, 1), Bond(27, 47, 1), Bond(28, 32, 1), Bond(28, 90, 1), Bond(28, 91, 1), Bond(29, 33, 1), Bond(29, 92, 1), Bond(29, 93, 1), Bond(30, 42, 1), Bond(31, 43, 1), Bond(32, 34, 1), Bond(32, 94, 1), Bond(33, 35, 1), Bond(33, 95, 1), Bond(34, 44, 1), Bond(34, 96, 1), Bond(34, 97, 1), Bond(35, 45, 1), Bond(35, 98, 1), Bond(35, 99, 1), Bond(36, 49, 2), Bond(36, 51, 1), Bond(37, 48, 2), Bond(37, 50, 1), Bond(38, 109, 1), Bond(38, 110, 1), Bond(38, 111, 1), Bond(39, 106, 1), Bond(39, 107, 1), Bond(39, 108, 1), Bond(40, 100, 1), Bond(40, 101, 1), Bond(40, 102, 1), Bond(41, 103, 1), Bond(41, 104, 1), Bond(41, 105, 1), Bond(42, 54, 2), Bond(42, 56, 1), Bond(43, 55, 2), Bond(43, 57, 1), Bond(44, 52, 1), Bond(44, 112, 1), Bond(45, 53, 1), Bond(45, 113, 1), Bond(48, 59, 1), Bond(48, 115, 1), Bond(49, 58, 1), Bond(49, 114, 1), Bond(50, 61, 2), Bond(50, 117, 1), Bond(51, 60, 2), Bond(51, 116, 1), Bond(52, 72, 1), Bond(52, 120, 1), Bond(52, 121, 1), Bond(53, 73, 1), Bond(53, 118, 1), Bond(53, 119, 1), Bond(54, 62, 1), Bond(54, 124, 1), Bond(55, 63, 1), Bond(55, 125, 1), Bond(56, 64, 2), Bond(56, 126, 1), Bond(57, 65, 2), Bond(57, 127, 1), Bond(58, 67, 2), Bond(58, 131, 1), Bond(59, 66, 2), Bond(59, 130, 1), Bond(60, 67, 1), Bond(60, 133, 1), Bond(61, 66, 1), Bond(61, 132, 1), Bond(62, 71, 2), Bond(62, 137, 1), Bond(63, 70, 2), Bond(63, 136, 1), Bond(64, 71, 1), Bond(64, 139, 1), Bond(65, 70, 1), Bond(65, 138, 1), Bond(68, 74, 2), Bond(68, 76, 1), Bond(69, 75, 2), Bond(69, 77, 1), Bond(70, 141, 1), Bond(71, 140, 1), Bond(74, 79, 1), Bond(74, 143, 1), Bond(75, 78, 1), Bond(75, 142, 1), Bond(76, 81, 2), Bond(76, 145, 1), Bond(77, 80, 2), Bond(77, 144, 1), Bond(78, 82, 2), Bond(78, 149, 1), Bond(79, 83, 2), Bond(79, 148, 1), Bond(80, 82, 1), Bond(80, 151, 1), Bond(81, 83, 1), Bond(81, 150, 1), Bond(82, 152, 1), Bond(83, 153, 1)]
24
00000371F07FBD80000008000000000000000000000162C000003060C183000000000001F400001F00100800000D1CE19E0E32C893CC1200A80325F25C0082802025022008D8213864D80830FEC0D59184618867B400C8C9479CFCE6CE80000000000000000000000000000000000000000000
12
8
CID:17589822
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
C33H34FN2O5-
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
557.642
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1
5.6
XUKUURHRXDUEBC-KAYWLYCHSA-M
[Bond(1, 33, 1), Bond(2, 16, 1), Bond(2, 61, 1), Bond(3, 22, 1), Bond(3, 67, 1), Bond(4, 23, 2), Bond(5, 36, 1), Bond(6, 36, 2), Bond(7, 9, 1), Bond(7, 10, 1), Bond(7, 11, 1), Bond(8, 23, 1), Bond(8, 34, 1), Bond(8, 64, 1), Bond(9, 12, 1), Bond(9, 14, 2), Bond(10, 13, 1), Bond(10, 42, 1), Bond(10, 43, 1), Bond(11, 15, 2), Bond(11, 18, 1), Bond(12, 19, 1), Bond(12, 20, 1), Bond(12, 44, 1), Bond(13, 16, 1), Bond(13, 45, 1), Bond(13, 46, 1), Bond(14, 15, 1), Bond(14, 23, 1), Bond(15, 21, 1), Bond(16, 17, 1), Bond(16, 47, 1), Bond(17, 22, 1), Bond(17, 48, 1), Bond(17, 49, 1), Bond(18, 24, 2), Bond(18, 25, 1), Bond(19, 50, 1), Bond(19, 51, 1), Bond(19, 52, 1), Bond(20, 53, 1), Bond(20, 54, 1), Bond(20, 55, 1), Bond(21, 27, 2), Bond(21, 28, 1), Bond(22, 26, 1), Bond(22, 56, 1), Bond(24, 29, 1), Bond(24, 57, 1), Bond(25, 30, 2), Bond(25, 58, 1), Bond(26, 36, 1), Bond(26, 59, 1), Bond(26, 60, 1), Bond(27, 31, 1), Bond(27, 62, 1), Bond(28, 32, 2), Bond(28, 63, 1), Bond(29, 33, 2), Bond(29, 65, 1), Bond(30, 33, 1), Bond(30, 66, 1), Bond(31, 35, 2), Bond(31, 68, 1), Bond(32, 35, 1), Bond(32, 69, 1), Bond(34, 37, 2), Bond(34, 38, 1), Bond(35, 70, 1), Bond(37, 39, 1), Bond(37, 71, 1), Bond(38, 40, 2), Bond(38, 72, 1), Bond(39, 41, 2), Bond(39, 73, 1), Bond(40, 41, 1), Bond(40, 74, 1), Bond(41, 75, 1)]
11
00000371F07F39000000000000000000000000000001600000003060C000000000000001D400001F00100800000D1CE19E0E32C893CC1200A80325F25C0082802025022008D8213864D80830FEC0D59184618867B400C8C9479CFCE6CE80000000000000000000000000000000000000000000
6
3
CID:131675127
calcium;calcium;(3R,5R)-7-[2-(4-fluorophenyl)-4-(C-oxido-N-phenylcarbonimidoyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;molecular hydrogen
C66H72Ca2F2N4O10
[HH].[HH].CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=NC4=CC=CC=C4)[O-].[Ca].[Ca+2]
1199.473
[HH].[HH].CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=NC4=CC=CC=C4)[O-].[Ca].[Ca+2]
[HH].[HH].CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=NC4=CC=CC=C4)[O-].[Ca].[Ca+2]
InChI=1S/2C33H35FN2O5.2Ca.2H2/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;;2*1H/q;;;+2;;/p-2/t2*26-,27-;;;;/m11..../s1
None
RFZJHDWKWMHTIV-NIJVSVLQSA-L
[Bond(3, 67, 1), Bond(4, 70, 1), Bond(5, 33, 1), Bond(5, 119, 1), Bond(6, 34, 1), Bond(6, 126, 1), Bond(7, 44, 1), Bond(7, 132, 1), Bond(8, 47, 1), Bond(8, 137, 1), Bond(9, 46, 2), Bond(10, 48, 1), Bond(11, 71, 1), Bond(11, 146, 1), Bond(12, 71, 2), Bond(13, 73, 1), Bond(14, 73, 2), Bond(15, 19, 1), Bond(15, 20, 1), Bond(15, 22, 1), Bond(16, 21, 1), Bond(16, 24, 1), Bond(16, 28, 1), Bond(17, 46, 1), Bond(17, 68, 1), Bond(17, 129, 1), Bond(18, 48, 2), Bond(18, 74, 1), Bond(19, 23, 1), Bond(19, 25, 2), Bond(20, 26, 1), Bond(20, 85, 1), Bond(20, 86, 1), Bond(21, 29, 1), Bond(21, 31, 2), Bond(22, 27, 2), Bond(22, 37, 1), Bond(23, 38, 1), Bond(23, 39, 1), Bond(23, 87, 1), Bond(24, 30, 1), Bond(24, 88, 1), Bond(24, 89, 1), Bond(25, 27, 1), Bond(25, 46, 1), Bond(26, 33, 1), Bond(26, 90, 1), Bond(26, 91, 1), Bond(27, 40, 1), Bond(28, 32, 2), Bond(28, 41, 1), Bond(29, 42, 1), Bond(29, 43, 1), Bond(29, 92, 1), Bond(30, 34, 1), Bond(30, 93, 1), Bond(30, 94, 1), Bond(31, 32, 1), Bond(31, 48, 1), Bond(32, 45, 1), Bond(33, 35, 1), Bond(33, 95, 1), Bond(34, 36, 1), Bond(34, 96, 1), Bond(35, 44, 1), Bond(35, 97, 1), Bond(35, 98, 1), Bond(36, 47, 1), Bond(36, 99, 1), Bond(36, 100, 1), Bond(37, 49, 2), Bond(37, 50, 1), Bond(38, 101, 1), Bond(38, 102, 1), Bond(38, 106, 1), Bond(39, 103, 1), Bond(39, 104, 1), Bond(39, 105, 1), Bond(40, 52, 2), Bond(40, 53, 1), Bond(41, 54, 2), Bond(41, 55, 1), Bond(42, 107, 1), Bond(42, 111, 1), Bond(42, 112, 1), Bond(43, 108, 1), Bond(43, 109, 1), Bond(43, 110, 1), Bond(44, 51, 1), Bond(44, 113, 1), Bond(45, 57, 2), Bond(45, 58, 1), Bond(47, 56, 1), Bond(47, 114, 1), Bond(49, 59, 1), Bond(49, 115, 1), Bond(50, 60, 2), Bond(50, 116, 1), Bond(51, 71, 1), Bond(51, 117, 1), Bond(51, 118, 1), Bond(52, 61, 1), Bond(52, 120, 1), Bond(53, 62, 2), Bond(53, 121, 1), Bond(54, 63, 1), Bond(54, 122, 1), Bond(55, 64, 2), Bond(55, 123, 1), Bond(56, 73, 1), Bond(56, 124, 1), Bond(56, 125, 1), Bond(57, 65, 1), Bond(57, 127, 1), Bond(58, 66, 2), Bond(58, 128, 1), Bond(59, 67, 2), Bond(59, 130, 1), Bond(60, 67, 1), Bond(60, 131, 1), Bond(61, 69, 2), Bond(61, 133, 1), Bond(62, 69, 1), Bond(62, 134, 1), Bond(63, 70, 2), Bond(63, 135, 1), Bond(64, 70, 1), Bond(64, 136, 1), Bond(65, 72, 2), Bond(65, 138, 1), Bond(66, 72, 1), Bond(66, 139, 1), Bond(68, 75, 2), Bond(68, 76, 1), Bond(69, 140, 1), Bond(72, 141, 1), Bond(74, 77, 2), Bond(74, 78, 1), Bond(75, 79, 1), Bond(75, 142, 1), Bond(76, 80, 2), Bond(76, 143, 1), Bond(77, 82, 1), Bond(77, 144, 1), Bond(78, 83, 2), Bond(78, 145, 1), Bond(79, 81, 2), Bond(79, 147, 1), Bond(80, 81, 1), Bond(80, 148, 1), Bond(81, 149, 1), Bond(82, 84, 2), Bond(82, 150, 1), Bond(83, 84, 1), Bond(83, 151, 1), Bond(84, 152, 1), Bond(153, 155, 1), Bond(154, 156, 1)]
23
00000371F07FBD80000008000000000000000000000162C000003060C183000000000001F400001F00100800000D1CE19E0E32C893CC1200A80325F25C0082802025022008D821386CD80836FEC0D59184718867F401C8C947BCFCF6CE80000000000000000000000000000000000000000000
13
6
Clonazepam
CID:2802
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
C15H10ClN3O3
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
315.713
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
2.4
DGBIGWXXNGSACT-UHFFFAOYSA-N
[Bond(1, 18, 1), Bond(2, 16, 2), Bond(3, 7, 1), Bond(4, 7, 2), Bond(5, 9, 1), Bond(5, 16, 1), Bond(5, 24, 1), Bond(6, 10, 2), Bond(6, 14, 1), Bond(7, 15, 1), Bond(8, 9, 2), Bond(8, 10, 1), Bond(8, 12, 1), Bond(9, 13, 1), Bond(10, 11, 1), Bond(11, 18, 1), Bond(11, 19, 2), Bond(12, 15, 2), Bond(12, 23, 1), Bond(13, 17, 2), Bond(13, 25, 1), Bond(14, 16, 1), Bond(14, 26, 1), Bond(14, 27, 1), Bond(15, 17, 1), Bond(17, 28, 1), Bond(18, 20, 2), Bond(19, 21, 1), Bond(19, 29, 1), Bond(20, 22, 1), Bond(20, 30, 1), Bond(21, 22, 2), Bond(21, 31, 1), Bond(22, 32, 1)]
1
00000371C0733000040000000000000000000000000000000000306000000400000000014000001E02140000000C0AC1982430C082D04000A90325725700820000210700288800A0669A0860A2C19391942008609400C8C8071080C00E00008040000300000001008000060000000000000000
4
1
Omeprazole
CID:4594
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
C17H19N3O3S
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
345.417
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
2.2
SUBDBMMJDZJVOS-UHFFFAOYSA-N
[Bond(1, 3, 2), Bond(1, 8, 1), Bond(1, 11, 1), Bond(2, 13, 1), Bond(2, 23, 1), Bond(4, 20, 1), Bond(4, 24, 1), Bond(5, 11, 1), Bond(5, 12, 1), Bond(5, 27, 1), Bond(6, 11, 2), Bond(6, 14, 1), Bond(7, 9, 2), Bond(7, 18, 1), Bond(8, 9, 1), Bond(8, 25, 1), Bond(8, 26, 1), Bond(9, 10, 1), Bond(10, 13, 2), Bond(10, 16, 1), Bond(12, 14, 2), Bond(12, 17, 1), Bond(13, 15, 1), Bond(14, 19, 1), Bond(15, 18, 2), Bond(15, 22, 1), Bond(16, 28, 1), Bond(16, 29, 1), Bond(16, 30, 1), Bond(17, 20, 2), Bond(17, 31, 1), Bond(18, 32, 1), Bond(19, 21, 2), Bond(19, 33, 1), Bond(20, 21, 1), Bond(21, 34, 1), Bond(22, 35, 1), Bond(22, 36, 1), Bond(22, 37, 1), Bond(23, 38, 1), Bond(23, 39, 1), Bond(23, 40, 1), Bond(24, 41, 1), Bond(24, 42, 1), Bond(24, 43, 1)]
5
00000371E07B30004000000000000000000000000001600000003C400000000000005801FC00001E04100000000C0CC5DE06BFD6B6C9940AA00334676440CADA2DF132B009D9203E7C988C6EE2E4B99B9430286ED01BC8E827B050030E00400002000000200080000400000040000000000000
6
1
Escitalopram
CID:146570
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
C20H21FN2O
CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
324.399
CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
3.2
WSEQXVZVJXJVFP-FQEVSTJZSA-N
[Bond(1, 21, 1), Bond(2, 5, 1), Bond(2, 11, 1), Bond(3, 12, 1), Bond(3, 22, 1), Bond(3, 23, 1), Bond(4, 24, 3), Bond(5, 6, 1), Bond(5, 7, 1), Bond(5, 10, 1), Bond(6, 9, 1), Bond(6, 25, 1), Bond(6, 26, 1), Bond(7, 8, 2), Bond(7, 13, 1), Bond(8, 11, 1), Bond(8, 14, 1), Bond(9, 12, 1), Bond(9, 27, 1), Bond(9, 28, 1), Bond(10, 15, 2), Bond(10, 16, 1), Bond(11, 29, 1), Bond(11, 30, 1), Bond(12, 31, 1), Bond(12, 32, 1), Bond(13, 17, 2), Bond(13, 33, 1), Bond(14, 18, 2), Bond(14, 34, 1), Bond(15, 19, 1), Bond(15, 35, 1), Bond(16, 20, 2), Bond(16, 36, 1), Bond(17, 18, 1), Bond(17, 37, 1), Bond(18, 24, 1), Bond(19, 21, 2), Bond(19, 38, 1), Bond(20, 21, 1), Bond(20, 39, 1), Bond(22, 40, 1), Bond(22, 41, 1), Bond(22, 42, 1), Bond(23, 43, 1), Bond(23, 44, 1), Bond(23, 45, 1)]
5
00000371E07B2100000000000000000000000000000120000000306000000000000048014000001F00000000000C44E1980E32008300040090062042000022000020000008880008088808A62280B11886300024C00108A80FB0C0F00EC0000200001000008000040000200000000000000000
4
0
Cyclobenzaprine
CID:2895
3-(dibenzo[1,2-a:1',2'-e][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine
C20H21N
CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
275.395
CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3
5.2
JURKNVYFZMSNLP-UHFFFAOYSA-N
[Bond(1, 7, 1), Bond(1, 20, 1), Bond(1, 21, 1), Bond(2, 3, 1), Bond(2, 4, 1), Bond(2, 6, 2), Bond(3, 8, 1), Bond(3, 13, 2), Bond(4, 9, 1), Bond(4, 12, 2), Bond(5, 6, 1), Bond(5, 7, 1), Bond(5, 22, 1), Bond(5, 23, 1), Bond(6, 24, 1), Bond(7, 25, 1), Bond(7, 26, 1), Bond(8, 11, 1), Bond(8, 15, 2), Bond(9, 10, 1), Bond(9, 14, 2), Bond(10, 11, 2), Bond(10, 28, 1), Bond(11, 27, 1), Bond(12, 16, 1), Bond(12, 30, 1), Bond(13, 17, 1), Bond(13, 29, 1), Bond(14, 18, 1), Bond(14, 32, 1), Bond(15, 19, 1), Bond(15, 31, 1), Bond(16, 18, 2), Bond(16, 34, 1), Bond(17, 19, 2), Bond(17, 33, 1), Bond(18, 36, 1), Bond(19, 35, 1), Bond(20, 38, 1), Bond(20, 39, 1), Bond(20, 40, 1), Bond(21, 37, 1), Bond(21, 41, 1), Bond(21, 42, 1)]
3
00000371E07A0000000000000000000000000000000000000000306000000400000000014000001C00000000000C00C118043200830000008002204200000200002000000888000800880820228011108420002080000888070080C00E80000000001000000000000000200000000000000000
1
0
Ondansetron
CID:4595
9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
C18H19N3O
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
293.37
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
2.3
FELGMEQIXOGIFQ-UHFFFAOYSA-N
[Bond(1, 10, 2), Bond(2, 8, 1), Bond(2, 13, 1), Bond(2, 14, 1), Bond(3, 11, 1), Bond(3, 17, 1), Bond(3, 18, 1), Bond(4, 17, 2), Bond(4, 21, 1), Bond(5, 6, 1), Bond(5, 10, 1), Bond(5, 11, 1), Bond(5, 23, 1), Bond(6, 7, 1), Bond(6, 24, 1), Bond(6, 25, 1), Bond(7, 8, 1), Bond(7, 26, 1), Bond(7, 27, 1), Bond(8, 9, 2), Bond(9, 10, 1), Bond(9, 12, 1), Bond(11, 28, 1), Bond(11, 29, 1), Bond(12, 13, 1), Bond(12, 15, 2), Bond(13, 16, 2), Bond(14, 30, 1), Bond(14, 31, 1), Bond(14, 32, 1), Bond(15, 19, 1), Bond(15, 33, 1), Bond(16, 20, 1), Bond(16, 34, 1), Bond(17, 22, 1), Bond(18, 21, 2), Bond(18, 35, 1), Bond(19, 20, 2), Bond(19, 36, 1), Bond(20, 37, 1), Bond(21, 38, 1), Bond(22, 39, 1), Bond(22, 40, 1), Bond(22, 41, 1)]
2
00000371E07B2000000000000000000000000000000162C0000030600000000000005801FC00001E00000000000D0CC19F043FD0F70C1000A803B677640082802D3512A009D8213874D88868FAC09D91942188688002C8C9671C89C09E80000000000200001000040000040000000000000000
2
0
Pantoprazole
CID:4679
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole
C16H15F2N3O4S
COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
383.37
COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
2.4
IQPSEEYGBUAQFF-UHFFFAOYSA-N
[Bond(1, 6, 2), Bond(1, 12, 1), Bond(1, 14, 1), Bond(2, 25, 1), Bond(3, 25, 1), Bond(4, 18, 1), Bond(4, 24, 1), Bond(5, 19, 1), Bond(5, 25, 1), Bond(7, 21, 1), Bond(7, 26, 1), Bond(8, 11, 1), Bond(8, 12, 1), Bond(8, 29, 1), Bond(9, 12, 2), Bond(9, 13, 1), Bond(10, 15, 2), Bond(10, 23, 1), Bond(11, 13, 2), Bond(11, 16, 1), Bond(13, 17, 1), Bond(14, 15, 1), Bond(14, 27, 1), Bond(14, 28, 1), Bond(15, 18, 1), Bond(16, 19, 2), Bond(16, 30, 1), Bond(17, 20, 2), Bond(17, 31, 1), Bond(18, 21, 2), Bond(19, 20, 1), Bond(20, 32, 1), Bond(21, 22, 1), Bond(22, 23, 2), Bond(22, 33, 1), Bond(23, 34, 1), Bond(24, 35, 1), Bond(24, 36, 1), Bond(24, 37, 1), Bond(25, 38, 1), Bond(26, 39, 1), Bond(26, 40, 1), Bond(26, 41, 1)]
7
00000371C07B39804000000000000000000000000001600000003C400000000000005801FC00001F0410000000080CC5D616BFD6B6C9940AA00134676444CADA2DF172B009D9203FFC988F6EE2E4B99B95302A6ED01BDAE827B050030000400002000000200080000400000040000000000000
9
1
Sertraline
CID:68617
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
C17H17Cl2N
CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
306.23
CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
4.8
VGKDLMBJGBXTGI-SJCJKPOMSA-N
[Bond(1, 18, 1), Bond(2, 20, 1), Bond(3, 6, 1), Bond(3, 17, 1), Bond(3, 27, 1), Bond(4, 5, 1), Bond(4, 8, 1), Bond(4, 10, 1), Bond(4, 21, 1), Bond(5, 7, 1), Bond(5, 22, 1), Bond(5, 23, 1), Bond(6, 7, 1), Bond(6, 9, 1), Bond(6, 24, 1), Bond(7, 25, 1), Bond(7, 26, 1), Bond(8, 9, 1), Bond(8, 11, 2), Bond(9, 12, 2), Bond(10, 13, 2), Bond(10, 14, 1), Bond(11, 15, 1), Bond(11, 28, 1), Bond(12, 16, 1), Bond(12, 29, 1), Bond(13, 18, 1), Bond(13, 30, 1), Bond(14, 19, 2), Bond(14, 31, 1), Bond(15, 16, 2), Bond(15, 32, 1), Bond(16, 33, 1), Bond(17, 34, 1), Bond(17, 35, 1), Bond(17, 36, 1), Bond(18, 20, 2), Bond(19, 20, 1), Bond(19, 37, 1)]
2
00000371E07A00000600000000000000000000000000000000003060C0000000000000C14000001C02100000000D2AC11824320082C00000800220420000820000200500088AC00806880820228193118420086090000888071080C00E8400002000100004180004C000240008000000000000
1
1
Cetirizine
CID:2678
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
C21H25ClN2O3
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
388.892
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
1.7
ZKLPARSLTMPFCP-UHFFFAOYSA-N
[Bond(1, 24, 1), Bond(2, 15, 1), Bond(2, 26, 1), Bond(3, 27, 1), Bond(3, 52, 1), Bond(4, 27, 2), Bond(5, 7, 1), Bond(5, 8, 1), Bond(5, 11, 1), Bond(6, 9, 1), Bond(6, 10, 1), Bond(6, 12, 1), Bond(7, 9, 1), Bond(7, 28, 1), Bond(7, 29, 1), Bond(8, 10, 1), Bond(8, 30, 1), Bond(8, 31, 1), Bond(9, 32, 1), Bond(9, 33, 1), Bond(10, 34, 1), Bond(10, 35, 1), Bond(11, 13, 1), Bond(11, 14, 1), Bond(11, 36, 1), Bond(12, 15, 1), Bond(12, 37, 1), Bond(12, 38, 1), Bond(13, 16, 2), Bond(13, 17, 1), Bond(14, 18, 2), Bond(14, 19, 1), Bond(15, 39, 1), Bond(15, 40, 1), Bond(16, 20, 1), Bond(16, 41, 1), Bond(17, 21, 2), Bond(17, 42, 1), Bond(18, 22, 1), Bond(18, 43, 1), Bond(19, 23, 2), Bond(19, 44, 1), Bond(20, 24, 2), Bond(20, 45, 1), Bond(21, 24, 1), Bond(21, 46, 1), Bond(22, 25, 2), Bond(22, 47, 1), Bond(23, 25, 1), Bond(23, 48, 1), Bond(25, 49, 1), Bond(26, 27, 1), Bond(26, 50, 1), Bond(26, 51, 1)]
8
00000371E07B30000400000000000000000000000000000000003C6080000000000000014000001E02000800000C2AE19826300883000600880220D208028200002005000888004806880B60228193159720086080009B88071080C00E04000000000000000800000000000000000000000000
5
1
Oxycodone/Acetaminophen
Metformin
CID:4091
3-(diaminomethylidene)-1,1-dimethylguanidine
C4H11N5
CN(C)C(=N)N=C(N)N
129.167
CN(C)C(=N)N=C(N)N
CN(C)C(=N)N=C(N)N
InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
-1.3
XZWYZXLIPXDOLR-UHFFFAOYSA-N
[Bond(1, 6, 1), Bond(1, 7, 1), Bond(1, 8, 1), Bond(2, 8, 1), Bond(2, 9, 2), Bond(3, 8, 2), Bond(3, 16, 1), Bond(4, 9, 1), Bond(4, 19, 1), Bond(4, 20, 1), Bond(5, 9, 1), Bond(5, 17, 1), Bond(5, 18, 1), Bond(6, 10, 1), Bond(6, 11, 1), Bond(6, 12, 1), Bond(7, 13, 1), Bond(7, 14, 1), Bond(7, 15, 1)]
2
00000371C06380000000000000000000000000000000000000000000000000000000000000000014001000000000000000040300034000002000000024000000018000000100000800008000000000000000000000000000000000000000000000000000000000000000000000000000000000
1
3
Promethazine
CID:4927
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine
C17H20N2S
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C
284.421
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C
InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
4.8
PWWVAXIEGOYWEE-UHFFFAOYSA-N
[Bond(1, 9, 1), Bond(1, 10, 1), Bond(2, 5, 1), Bond(2, 6, 1), Bond(2, 7, 1), Bond(3, 4, 1), Bond(3, 11, 1), Bond(3, 12, 1), Bond(4, 5, 1), Bond(4, 8, 1), Bond(4, 21, 1), Bond(5, 22, 1), Bond(5, 23, 1), Bond(6, 9, 1), Bond(6, 13, 2), Bond(7, 10, 1), Bond(7, 14, 2), Bond(8, 24, 1), Bond(8, 25, 1), Bond(8, 26, 1), Bond(9, 15, 2), Bond(10, 16, 2), Bond(11, 27, 1), Bond(11, 28, 1), Bond(11, 29, 1), Bond(12, 30, 1), Bond(12, 31, 1), Bond(12, 32, 1), Bond(13, 17, 1), Bond(13, 34, 1), Bond(14, 18, 1), Bond(14, 33, 1), Bond(15, 19, 1), Bond(15, 36, 1), Bond(16, 20, 1), Bond(16, 35, 1), Bond(17, 19, 2), Bond(17, 37, 1), Bond(18, 20, 2), Bond(18, 38, 1), Bond(19, 40, 1), Bond(20, 39, 1)]
3
00000371E07B00004000000000000000000000000000000000003C6080000000000000B14000001C04000000000828C1500432C183000008800024424000820000210A1008881C086488086062E09191942008608000E8C8071000000000000000000001000000000000000200000000000000
3
0
Vitamin D
CID:5280795
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
C27H44O
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
384.648
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
7.9
QYSXJUFSXHHAJI-YRZJJWOYSA-N
[Bond(1, 25, 1), Bond(1, 72, 1), Bond(2, 3, 1), Bond(2, 4, 1), Bond(2, 7, 1), Bond(2, 10, 1), Bond(3, 5, 1), Bond(3, 8, 1), Bond(3, 29, 1), Bond(4, 6, 1), Bond(4, 9, 1), Bond(4, 30, 1), Bond(5, 6, 1), Bond(5, 31, 1), Bond(5, 32, 1), Bond(6, 33, 1), Bond(6, 34, 1), Bond(7, 11, 1), Bond(7, 35, 1), Bond(7, 36, 1), Bond(8, 13, 1), Bond(8, 14, 1), Bond(8, 37, 1), Bond(9, 12, 1), Bond(9, 15, 2), Bond(10, 38, 1), Bond(10, 39, 1), Bond(10, 40, 1), Bond(11, 12, 1), Bond(11, 41, 1), Bond(11, 42, 1), Bond(12, 43, 1), Bond(12, 44, 1), Bond(13, 16, 1), Bond(13, 45, 1), Bond(13, 46, 1), Bond(14, 47, 1), Bond(14, 48, 1), Bond(14, 49, 1), Bond(15, 18, 1), Bond(15, 50, 1), Bond(16, 17, 1), Bond(16, 51, 1), Bond(16, 52, 1), Bond(17, 19, 1), Bond(17, 53, 1), Bond(17, 54, 1), Bond(18, 20, 2), Bond(18, 55, 1), Bond(19, 22, 1), Bond(19, 23, 1), Bond(19, 56, 1), Bond(20, 21, 1), Bond(20, 24, 1), Bond(21, 25, 1), Bond(21, 57, 1), Bond(21, 58, 1), Bond(22, 59, 1), Bond(22, 60, 1), Bond(22, 61, 1), Bond(23, 62, 1), Bond(23, 63, 1), Bond(23, 64, 1), Bond(24, 26, 1), Bond(24, 28, 2), Bond(25, 27, 1), Bond(25, 65, 1), Bond(26, 27, 1), Bond(26, 66, 1), Bond(26, 67, 1), Bond(27, 68, 1), Bond(27, 69, 1), Bond(28, 70, 1), Bond(28, 71, 1)]
6
00000371F0782000000000000000000000000000000180000000306000000000000060000000001A00000800000F14A0800202000000020080022042000000000020000000080000000808100200010000400004C00008800380C0C00F80000000000000000000000000200001000008000000
1
1
Losartan
CID:3961
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
C22H23ClN6O
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl
422.917
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
4.3
PSIFNNKUMBGKDQ-UHFFFAOYSA-N
[Bond(1, 16, 1), Bond(2, 17, 1), Bond(2, 49, 1), Bond(3, 9, 1), Bond(3, 11, 1), Bond(3, 13, 1), Bond(4, 9, 2), Bond(4, 16, 1), Bond(5, 7, 1), Bond(5, 29, 2), Bond(6, 8, 2), Bond(6, 29, 1), Bond(7, 8, 1), Bond(7, 53, 1), Bond(9, 10, 1), Bond(10, 12, 1), Bond(10, 31, 1), Bond(10, 32, 1), Bond(11, 14, 1), Bond(11, 33, 1), Bond(11, 34, 1), Bond(12, 15, 1), Bond(12, 35, 1), Bond(12, 36, 1), Bond(13, 16, 2), Bond(13, 17, 1), Bond(14, 18, 2), Bond(14, 19, 1), Bond(15, 23, 1), Bond(15, 37, 1), Bond(15, 38, 1), Bond(17, 39, 1), Bond(17, 40, 1), Bond(18, 21, 1), Bond(18, 41, 1), Bond(19, 22, 2), Bond(19, 42, 1), Bond(20, 21, 2), Bond(20, 22, 1), Bond(20, 24, 1), Bond(21, 43, 1), Bond(22, 44, 1), Bond(23, 45, 1), Bond(23, 46, 1), Bond(23, 47, 1), Bond(24, 25, 1), Bond(24, 26, 2), Bond(25, 27, 2), Bond(25, 29, 1), Bond(26, 28, 1), Bond(26, 48, 1), Bond(27, 30, 1), Bond(27, 50, 1), Bond(28, 30, 2), Bond(28, 51, 1), Bond(30, 52, 1)]
8
00000371E07BA000040000000000000000000000000162C0000030600000000000000001F400001E02180800000C0AE19F263390970E1200A2032662640482802F2114A01DF820385E988A7CA2C09911D460086A8002D898271080C00EC0000000001000008000000000200000000000000000
5
2
Prednisone
CID:5865
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
C21H26O5
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
358.434
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
1.5
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
[Bond(1, 10, 1), Bond(1, 47, 1), Bond(2, 16, 2), Bond(3, 20, 2), Bond(4, 24, 1), Bond(4, 52, 1), Bond(5, 26, 2), Bond(6, 7, 1), Bond(6, 10, 1), Bond(6, 12, 1), Bond(6, 17, 1), Bond(7, 8, 1), Bond(7, 11, 1), Bond(7, 27, 1), Bond(8, 9, 1), Bond(8, 15, 1), Bond(8, 28, 1), Bond(9, 14, 1), Bond(9, 16, 1), Bond(9, 29, 1), Bond(10, 13, 1), Bond(10, 20, 1), Bond(11, 13, 1), Bond(11, 30, 1), Bond(11, 31, 1), Bond(12, 16, 1), Bond(12, 32, 1), Bond(12, 33, 1), Bond(13, 34, 1), Bond(13, 35, 1), Bond(14, 19, 1), Bond(14, 21, 1), Bond(14, 22, 1), Bond(15, 18, 1), Bond(15, 36, 1), Bond(15, 37, 1), Bond(17, 38, 1), Bond(17, 39, 1), Bond(17, 40, 1), Bond(18, 19, 1), Bond(18, 41, 1), Bond(18, 42, 1), Bond(19, 23, 2), Bond(20, 24, 1), Bond(21, 43, 1), Bond(21, 44, 1), Bond(21, 45, 1), Bond(22, 25, 2), Bond(22, 46, 1), Bond(23, 26, 1), Bond(23, 48, 1), Bond(24, 49, 1), Bond(24, 50, 1), Bond(25, 26, 1), Bond(25, 51, 1)]
2
00000371E0783800000000000000000000000000000180000000306080000000000060C00000001A00000800000F44A080020200000002008802A05200020000002000000808014000480010120001000040000580000801838ACAF0AF8000000000000000800004000020000180000C000000
5
2
Bupropion
CID:444
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
C13H18ClNO
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
239.743
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
3.2
SNPPWIUOZRMYNY-UHFFFAOYSA-N
[Bond(1, 14, 1), Bond(2, 10, 2), Bond(3, 4, 1), Bond(3, 5, 1), Bond(3, 17, 1), Bond(4, 6, 1), Bond(4, 7, 1), Bond(4, 8, 1), Bond(5, 9, 1), Bond(5, 10, 1), Bond(5, 18, 1), Bond(6, 19, 1), Bond(6, 20, 1), Bond(6, 21, 1), Bond(7, 22, 1), Bond(7, 23, 1), Bond(7, 24, 1), Bond(8, 25, 1), Bond(8, 26, 1), Bond(8, 27, 1), Bond(9, 28, 1), Bond(9, 29, 1), Bond(9, 30, 1), Bond(10, 11, 1), Bond(11, 12, 2), Bond(11, 13, 1), Bond(12, 14, 1), Bond(12, 31, 1), Bond(13, 15, 2), Bond(13, 32, 1), Bond(14, 16, 2), Bond(15, 16, 1), Bond(15, 33, 1), Bond(16, 34, 1)]
4
00000371E0722000040000000000000000000000000000000000300000000000000000010000001E02100000000CAEC19824320082C000008802A05200000200002405000888818802C80820328197318421002090008889871888808E00000020000000000000004000000000000000000000
2
1
Duloxetine
CID:60835
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
C18H19NOS
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
297.416
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
4.3
ZEUITGRIYCTCEM-KRWDZBQOSA-N
[Bond(1, 7, 1), Bond(1, 18, 1), Bond(2, 4, 1), Bond(2, 8, 1), Bond(3, 6, 1), Bond(3, 19, 1), Bond(3, 28, 1), Bond(4, 5, 1), Bond(4, 7, 1), Bond(4, 22, 1), Bond(5, 6, 1), Bond(5, 23, 1), Bond(5, 24, 1), Bond(6, 25, 1), Bond(6, 26, 1), Bond(7, 11, 2), Bond(8, 9, 1), Bond(8, 12, 2), Bond(9, 10, 1), Bond(9, 13, 2), Bond(10, 14, 1), Bond(10, 16, 2), Bond(11, 17, 1), Bond(11, 27, 1), Bond(12, 15, 1), Bond(12, 29, 1), Bond(13, 20, 1), Bond(13, 30, 1), Bond(14, 15, 2), Bond(14, 31, 1), Bond(15, 32, 1), Bond(16, 21, 1), Bond(16, 33, 1), Bond(17, 18, 2), Bond(17, 34, 1), Bond(18, 35, 1), Bond(19, 36, 1), Bond(19, 37, 1), Bond(19, 38, 1), Bond(20, 21, 2), Bond(20, 39, 1), Bond(21, 40, 1)]
6
00000371E07A2000400000000000000000000000000120000000306000000000000000C1D400001E04100000000C14E5D806B207C2C004088402204200000308802028104888980E08880C2622A4B11A863820A6D01128A80790C0B00E80000100001800000000020000300000000000000000
3
1
Venlafaxine
CID:5656
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
C17H27NO2
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
277.408
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
2.9
PNVNVHUZROJLTJ-UHFFFAOYSA-N
[Bond(1, 4, 1), Bond(1, 34, 1), Bond(2, 19, 1), Bond(2, 20, 1), Bond(3, 11, 1), Bond(3, 15, 1), Bond(3, 16, 1), Bond(4, 5, 1), Bond(4, 6, 1), Bond(4, 7, 1), Bond(5, 11, 1), Bond(5, 12, 1), Bond(5, 21, 1), Bond(6, 8, 1), Bond(6, 24, 1), Bond(6, 25, 1), Bond(7, 9, 1), Bond(7, 22, 1), Bond(7, 23, 1), Bond(8, 10, 1), Bond(8, 28, 1), Bond(8, 29, 1), Bond(9, 10, 1), Bond(9, 26, 1), Bond(9, 27, 1), Bond(10, 30, 1), Bond(10, 31, 1), Bond(11, 32, 1), Bond(11, 33, 1), Bond(12, 13, 2), Bond(12, 14, 1), Bond(13, 17, 1), Bond(13, 35, 1), Bond(14, 18, 2), Bond(14, 36, 1), Bond(15, 37, 1), Bond(15, 38, 1), Bond(15, 39, 1), Bond(16, 40, 1), Bond(16, 41, 1), Bond(16, 42, 1), Bond(17, 19, 2), Bond(17, 43, 1), Bond(18, 19, 1), Bond(18, 44, 1), Bond(20, 45, 1), Bond(20, 46, 1), Bond(20, 47, 1)]
5
00000371E07A3000000000000000000000000000000000000000306000000000000000010000001E00000800000D44C198063206830006008002204200000208002020000888000E08880C262284B11B84702026C01108A80790C0F00EA0000000000000004000000000000000000000000000
3
1
Amoxicillin/Clavulanate
Lorazepam
CID:3958
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
C15H10Cl2N2O2
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl
321.157
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl
InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
2.4
DIWRORZWFLOCLC-UHFFFAOYSA-N
[Bond(1, 15, 1), Bond(2, 17, 1), Bond(3, 11, 1), Bond(3, 31, 1), Bond(4, 13, 2), Bond(5, 9, 1), Bond(5, 13, 1), Bond(5, 23, 1), Bond(6, 8, 2), Bond(6, 11, 1), Bond(7, 8, 1), Bond(7, 9, 2), Bond(7, 12, 1), Bond(8, 10, 1), Bond(9, 14, 1), Bond(10, 17, 1), Bond(10, 18, 2), Bond(11, 13, 1), Bond(11, 22, 1), Bond(12, 15, 2), Bond(12, 24, 1), Bond(14, 16, 2), Bond(14, 25, 1), Bond(15, 16, 1), Bond(16, 26, 1), Bond(17, 19, 2), Bond(18, 20, 1), Bond(18, 27, 1), Bond(19, 21, 1), Bond(19, 28, 1), Bond(20, 21, 2), Bond(20, 29, 1), Bond(21, 30, 1)]
1
00000371C0733000060000000000000000000000000000000000306000000400000000014000001E02100800000C0AE1982630C082C00200A80325725402820000210700088800E066980A70A2C19391942008609400D8C8071080C00E00004020000300000000804000060000000000000000
3
2
Cialis
CID:110635
None
C22H19N3O4
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
389.411
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
2.3
WOXKDUGGOYFFRN-IIBYNOLFSA-N
[Bond(1, 13, 2), Bond(2, 15, 2), Bond(3, 24, 1), Bond(3, 29, 1), Bond(4, 28, 1), Bond(4, 29, 1), Bond(5, 8, 1), Bond(5, 9, 1), Bond(5, 15, 1), Bond(6, 11, 1), Bond(6, 18, 1), Bond(6, 34, 1), Bond(7, 13, 1), Bond(7, 17, 1), Bond(7, 23, 1), Bond(8, 10, 1), Bond(8, 13, 1), Bond(8, 30, 1), Bond(9, 11, 1), Bond(9, 16, 1), Bond(9, 31, 1), Bond(10, 12, 1), Bond(10, 32, 1), Bond(10, 33, 1), Bond(11, 12, 2), Bond(12, 14, 1), Bond(14, 18, 1), Bond(14, 19, 2), Bond(15, 17, 1), Bond(16, 20, 2), Bond(16, 21, 1), Bond(17, 35, 1), Bond(17, 36, 1), Bond(18, 22, 2), Bond(19, 25, 1), Bond(19, 38, 1), Bond(20, 24, 1), Bond(20, 37, 1), Bond(21, 26, 2), Bond(21, 39, 1), Bond(22, 27, 1), Bond(22, 40, 1), Bond(23, 41, 1), Bond(23, 42, 1), Bond(23, 43, 1), Bond(24, 28, 2), Bond(25, 27, 2), Bond(25, 44, 1), Bond(26, 28, 1), Bond(26, 45, 1), Bond(27, 46, 1), Bond(29, 47, 1), Bond(29, 48, 1)]
1
00000371E07B38000000000000000000000000000001624000003C7881000000000058B1F400001E00100000000C2CC19E0732CEF3C99400A80325725400828820212220089921BEEC981D66F2C4B1BBB4302A64D611CEE807B8D9F39EA0000100000240004000020000048000000000000000
4
1
Metoprolol
CID:4171
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
C15H25NO3
CC(C)NCC(COC1=CC=C(C=C1)CCOC)O
267.369
CC(C)NCC(COC1=CC=C(C=C1)CCOC)O
CC(C)NCC(COC1=CC=C(C=C1)CCOC)O
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
1.9
IUBSYMUCCVWXPE-UHFFFAOYSA-N
[Bond(1, 8, 1), Bond(1, 11, 1), Bond(2, 5, 1), Bond(2, 35, 1), Bond(3, 18, 1), Bond(3, 19, 1), Bond(4, 6, 1), Bond(4, 7, 1), Bond(4, 24, 1), Bond(5, 6, 1), Bond(5, 8, 1), Bond(5, 20, 1), Bond(6, 21, 1), Bond(6, 22, 1), Bond(7, 9, 1), Bond(7, 10, 1), Bond(7, 23, 1), Bond(8, 25, 1), Bond(8, 26, 1), Bond(9, 30, 1), Bond(9, 31, 1), Bond(9, 32, 1), Bond(10, 27, 1), Bond(10, 28, 1), Bond(10, 29, 1), Bond(11, 14, 2), Bond(11, 15, 1), Bond(12, 13, 1), Bond(12, 16, 2), Bond(12, 17, 1), Bond(13, 18, 1), Bond(13, 33, 1), Bond(13, 34, 1), Bond(14, 16, 1), Bond(14, 38, 1), Bond(15, 17, 2), Bond(15, 39, 1), Bond(16, 36, 1), Bond(17, 37, 1), Bond(18, 40, 1), Bond(18, 41, 1), Bond(19, 42, 1), Bond(19, 43, 1), Bond(19, 44, 1)]
9
00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806320682C006008002204200000208002020000888800E08880F362284311A863820A6D0119BA80780C0A00E20000000000000004000000000000000000000000000
4
2
Ibuprofen
CID:3672
2-[4-(2-methylpropyl)phenyl]propanoic acid
C13H18O2
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
206.285
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
3.5
HEFNNWSXXWATRW-UHFFFAOYSA-N
[Bond(1, 15, 1), Bond(1, 33, 1), Bond(2, 15, 2), Bond(3, 4, 1), Bond(3, 8, 1), Bond(3, 9, 1), Bond(3, 16, 1), Bond(4, 5, 1), Bond(4, 17, 1), Bond(4, 18, 1), Bond(5, 10, 2), Bond(5, 11, 1), Bond(6, 7, 1), Bond(6, 12, 2), Bond(6, 13, 1), Bond(7, 14, 1), Bond(7, 15, 1), Bond(7, 19, 1), Bond(8, 22, 1), Bond(8, 23, 1), Bond(8, 24, 1), Bond(9, 20, 1), Bond(9, 21, 1), Bond(9, 25, 1), Bond(10, 12, 1), Bond(10, 26, 1), Bond(11, 13, 2), Bond(11, 27, 1), Bond(12, 28, 1), Bond(13, 29, 1), Bond(14, 30, 1), Bond(14, 31, 1), Bond(14, 32, 1)]
4
00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000
2
1
Oxycodone
CID:5284603
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
C18H21NO4
CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O
315.369
CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
1.2
BRUQQQPBMZOVGD-XFKAJCMBSA-N
[Bond(1, 9, 1), Bond(1, 18, 1), Bond(2, 7, 1), Bond(2, 36, 1), Bond(3, 17, 2), Bond(4, 21, 1), Bond(4, 23, 1), Bond(5, 8, 1), Bond(5, 14, 1), Bond(5, 19, 1), Bond(6, 7, 1), Bond(6, 9, 1), Bond(6, 10, 1), Bond(6, 11, 1), Bond(7, 8, 1), Bond(7, 12, 1), Bond(8, 13, 1), Bond(8, 24, 1), Bond(9, 17, 1), Bond(9, 25, 1), Bond(10, 14, 1), Bond(10, 26, 1), Bond(10, 27, 1), Bond(11, 15, 2), Bond(11, 18, 1), Bond(12, 16, 1), Bond(12, 28, 1), Bond(12, 29, 1), Bond(13, 15, 1), Bond(13, 30, 1), Bond(13, 31, 1), Bond(14, 32, 1), Bond(14, 33, 1), Bond(15, 20, 1), Bond(16, 17, 1), Bond(16, 34, 1), Bond(16, 35, 1), Bond(18, 21, 2), Bond(19, 37, 1), Bond(19, 38, 1), Bond(19, 39, 1), Bond(20, 22, 2), Bond(20, 40, 1), Bond(21, 22, 1), Bond(22, 41, 1), Bond(23, 42, 1), Bond(23, 43, 1), Bond(23, 44, 1)]
1
00000371E07A38000000000000000000000000000001200000003C60C1000000160048F10000001E00000800000E7CE198063206830006008802A05200020208002020000888014E88880F263284B11F867822A5C0119AA807FAFDFFDFA000010000184000D00006900034A000000000000000
5
1
Fluticasone
CID:5311101
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
C22H27F3O4S
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F
444.509
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)O)C)O)F)C)F
InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
3.2
MGNNYOODZCAHBA-GQKYHHCASA-N
[Bond(1, 24, 1), Bond(1, 30, 1), Bond(2, 12, 1), Bond(3, 21, 1), Bond(4, 30, 1), Bond(5, 13, 1), Bond(5, 52, 1), Bond(6, 17, 1), Bond(6, 53, 1), Bond(7, 24, 2), Bond(8, 29, 2), Bond(9, 10, 1), Bond(9, 13, 1), Bond(9, 15, 1), Bond(9, 20, 1), Bond(10, 11, 1), Bond(10, 14, 1), Bond(10, 31, 1), Bond(11, 12, 1), Bond(11, 19, 1), Bond(11, 32, 1), Bond(12, 17, 1), Bond(12, 18, 1), Bond(13, 16, 1), Bond(13, 24, 1), Bond(14, 16, 1), Bond(14, 33, 1), Bond(14, 34, 1), Bond(15, 17, 1), Bond(15, 35, 1), Bond(15, 36, 1), Bond(16, 23, 1), Bond(16, 37, 1), Bond(17, 38, 1), Bond(18, 22, 1), Bond(18, 25, 1), Bond(18, 26, 1), Bond(19, 21, 1), Bond(19, 39, 1), Bond(19, 40, 1), Bond(20, 41, 1), Bond(20, 42, 1), Bond(20, 43, 1), Bond(21, 22, 1), Bond(21, 44, 1), Bond(22, 27, 2), Bond(23, 45, 1), Bond(23, 46, 1), Bond(23, 47, 1), Bond(25, 48, 1), Bond(25, 49, 1), Bond(25, 50, 1), Bond(26, 28, 2), Bond(26, 51, 1), Bond(27, 29, 1), Bond(27, 54, 1), Bond(28, 29, 1), Bond(28, 55, 1), Bond(30, 56, 1), Bond(30, 57, 1)]
3
00000371E0783980400000000000000000000000000180000000306080000000000060C00000001B04000800000F54A0C0028200000002088802A0520002000000200010080801400048001012200100004000048000080183C8CCF0CF8000000000000000C00006000030000180000C000000
8
2
CID:62924
S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
C22H27F3O4S
C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F
444.509
C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)O)C)O)F)C)F
InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14?,16+,17+,19+,20+,21+,22+/m1/s1
3.2
MGNNYOODZCAHBA-AZYZPMHWSA-N
[Bond(1, 24, 1), Bond(1, 30, 1), Bond(2, 12, 1), Bond(3, 21, 1), Bond(4, 30, 1), Bond(5, 13, 1), Bond(5, 52, 1), Bond(6, 17, 1), Bond(6, 53, 1), Bond(7, 24, 2), Bond(8, 29, 2), Bond(9, 10, 1), Bond(9, 13, 1), Bond(9, 15, 1), Bond(9, 20, 1), Bond(10, 11, 1), Bond(10, 14, 1), Bond(10, 31, 1), Bond(11, 12, 1), Bond(11, 19, 1), Bond(11, 32, 1), Bond(12, 17, 1), Bond(12, 18, 1), Bond(13, 16, 1), Bond(13, 24, 1), Bond(14, 16, 1), Bond(14, 33, 1), Bond(14, 34, 1), Bond(15, 17, 1), Bond(15, 35, 1), Bond(15, 36, 1), Bond(16, 23, 1), Bond(16, 37, 1), Bond(17, 38, 1), Bond(18, 22, 1), Bond(18, 25, 1), Bond(18, 26, 1), Bond(19, 21, 1), Bond(19, 39, 1), Bond(19, 40, 1), Bond(20, 41, 1), Bond(20, 42, 1), Bond(20, 43, 1), Bond(21, 22, 1), Bond(21, 44, 1), Bond(22, 27, 2), Bond(23, 45, 1), Bond(23, 46, 1), Bond(23, 47, 1), Bond(25, 48, 1), Bond(25, 49, 1), Bond(25, 50, 1), Bond(26, 28, 2), Bond(26, 51, 1), Bond(27, 29, 1), Bond(27, 54, 1), Bond(28, 29, 1), Bond(28, 55, 1), Bond(30, 56, 1), Bond(30, 57, 1)]
3
00000371E0783980400000000000000000000000000180000000306080000000000060C00000001B04000800000F54A0C0028200000002088802A0520002000000200010080801400048001012200100004000048000080183C8CCF0CF8000000000000000C00006000030000180000C000000
8
2
CID:24847768
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
C22H27F3O4S
CC1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F
444.509
CC1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)O)C)O)F)C)F
InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11?,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
3.2
MGNNYOODZCAHBA-PQNIDFAGSA-N
[Bond(1, 24, 1), Bond(1, 30, 1), Bond(2, 12, 1), Bond(3, 21, 1), Bond(4, 30, 1), Bond(5, 13, 1), Bond(5, 52, 1), Bond(6, 17, 1), Bond(6, 53, 1), Bond(7, 24, 2), Bond(8, 29, 2), Bond(9, 10, 1), Bond(9, 13, 1), Bond(9, 15, 1), Bond(9, 20, 1), Bond(10, 11, 1), Bond(10, 14, 1), Bond(10, 31, 1), Bond(11, 12, 1), Bond(11, 19, 1), Bond(11, 32, 1), Bond(12, 17, 1), Bond(12, 18, 1), Bond(13, 16, 1), Bond(13, 24, 1), Bond(14, 16, 1), Bond(14, 33, 1), Bond(14, 34, 1), Bond(15, 17, 1), Bond(15, 35, 1), Bond(15, 36, 1), Bond(16, 23, 1), Bond(16, 37, 1), Bond(17, 38, 1), Bond(18, 22, 1), Bond(18, 25, 1), Bond(18, 26, 1), Bond(19, 21, 1), Bond(19, 39, 1), Bond(19, 40, 1), Bond(20, 41, 1), Bond(20, 42, 1), Bond(20, 43, 1), Bond(21, 22, 1), Bond(21, 44, 1), Bond(22, 27, 2), Bond(23, 45, 1), Bond(23, 46, 1), Bond(23, 47, 1), Bond(25, 48, 1), Bond(25, 49, 1), Bond(25, 50, 1), Bond(26, 28, 2), Bond(26, 51, 1), Bond(27, 29, 1), Bond(27, 54, 1), Bond(28, 29, 1), Bond(28, 55, 1), Bond(30, 56, 1), Bond(30, 57, 1)]
3
00000371E0783980400000000000000000000000000180000000306080000000000060C00000001B04000800000F54A0C0028200000002088802A0520002000000200010080801400048001012200100004000048000080183C8CCF0CF8000000000000000C00006000030000180000C000000
8
2
CID:122130768
S-(fluoromethyl) (6S,8S,9R,11S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
C22H27F3O4S
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)SCF)O)C)O)F)C)F
444.509
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)SCF)O)C)O)F)C)F
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)O)C)O)F)C)F
InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19?,20?,21+,22+/m1/s1
3.2
MGNNYOODZCAHBA-UNLHKVHGSA-N
[Bond(1, 24, 1), Bond(1, 30, 1), Bond(2, 12, 1), Bond(3, 21, 1), Bond(4, 30, 1), Bond(5, 13, 1), Bond(5, 52, 1), Bond(6, 17, 1), Bond(6, 53, 1), Bond(7, 24, 2), Bond(8, 29, 2), Bond(9, 10, 1), Bond(9, 13, 1), Bond(9, 15, 1), Bond(9, 20, 1), Bond(10, 11, 1), Bond(10, 14, 1), Bond(10, 31, 1), Bond(11, 12, 1), Bond(11, 19, 1), Bond(11, 32, 1), Bond(12, 17, 1), Bond(12, 18, 1), Bond(13, 16, 1), Bond(13, 24, 1), Bond(14, 16, 1), Bond(14, 33, 1), Bond(14, 34, 1), Bond(15, 17, 1), Bond(15, 35, 1), Bond(15, 36, 1), Bond(16, 23, 1), Bond(16, 37, 1), Bond(17, 38, 1), Bond(18, 22, 1), Bond(18, 25, 1), Bond(18, 26, 1), Bond(19, 21, 1), Bond(19, 39, 1), Bond(19, 40, 1), Bond(20, 41, 1), Bond(20, 42, 1), Bond(20, 43, 1), Bond(21, 22, 1), Bond(21, 44, 1), Bond(22, 27, 2), Bond(23, 45, 1), Bond(23, 46, 1), Bond(23, 47, 1), Bond(25, 48, 1), Bond(25, 49, 1), Bond(25, 50, 1), Bond(26, 28, 2), Bond(26, 51, 1), Bond(27, 29, 1), Bond(27, 54, 1), Bond(28, 29, 1), Bond(28, 55, 1), Bond(30, 56, 1), Bond(30, 57, 1)]
3
00000371E0783980400000000000000000000000000180000000306080000000000060C00000001B04000800000F54A0C0028200000002088802A0520002000000200010080801400048001012200100004000048000080183C8CCF0CF8000000000000000C00006000030000180000C000000
8
2
Carisoprodol
CID:2576
[2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate
C12H24N2O4
CCCC(C)(COC(=O)N)COC(=O)NC(C)C
260.334
CCCC(C)(COC(=O)N)COC(=O)NC(C)C
CCCC(C)(COC(=O)N)COC(=O)NC(C)C
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
1.9
OFZCIYFFPZCNJE-UHFFFAOYSA-N
[Bond(1, 9, 1), Bond(1, 14, 1), Bond(2, 10, 1), Bond(2, 16, 1), Bond(3, 14, 2), Bond(4, 16, 2), Bond(5, 14, 1), Bond(5, 15, 1), Bond(5, 34, 1), Bond(6, 16, 1), Bond(6, 41, 1), Bond(6, 42, 1), Bond(7, 8, 1), Bond(7, 9, 1), Bond(7, 10, 1), Bond(7, 11, 1), Bond(8, 12, 1), Bond(8, 19, 1), Bond(8, 20, 1), Bond(9, 21, 1), Bond(9, 22, 1), Bond(10, 23, 1), Bond(10, 24, 1), Bond(11, 25, 1), Bond(11, 26, 1), Bond(11, 27, 1), Bond(12, 13, 1), Bond(12, 28, 1), Bond(12, 29, 1), Bond(13, 30, 1), Bond(13, 31, 1), Bond(13, 32, 1), Bond(15, 17, 1), Bond(15, 18, 1), Bond(15, 33, 1), Bond(17, 38, 1), Bond(17, 39, 1), Bond(17, 40, 1), Bond(18, 35, 1), Bond(18, 36, 1), Bond(18, 37, 1)]
9
00000371E0733800000000000000000000000000000000000000000000000000000000000000001E00100000000E28E18006020802C004000800000018000000000000000000800800010000020000000800000516000000008000000D00000000000000000000000000000000000000000000
4
2
Simvastatin
CID:54454
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
C25H38O5
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
418.574
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
4.7
RYMZZMVNJRMUDD-HGQWONQESA-N
[Bond(1, 8, 1), Bond(1, 22, 1), Bond(2, 19, 1), Bond(2, 26, 1), Bond(3, 23, 1), Bond(3, 65, 1), Bond(4, 22, 2), Bond(5, 26, 2), Bond(6, 7, 1), Bond(6, 8, 1), Bond(6, 10, 1), Bond(6, 31, 1), Bond(7, 9, 1), Bond(7, 11, 1), Bond(7, 32, 1), Bond(8, 12, 1), Bond(8, 33, 1), Bond(9, 16, 1), Bond(9, 18, 1), Bond(9, 34, 1), Bond(10, 14, 2), Bond(10, 17, 1), Bond(11, 15, 1), Bond(11, 35, 1), Bond(11, 36, 1), Bond(12, 13, 1), Bond(12, 37, 1), Bond(12, 38, 1), Bond(13, 14, 1), Bond(13, 20, 1), Bond(13, 39, 1), Bond(14, 40, 1), Bond(15, 19, 1), Bond(15, 41, 1), Bond(15, 42, 1), Bond(16, 17, 2), Bond(16, 43, 1), Bond(17, 44, 1), Bond(18, 45, 1), Bond(18, 46, 1), Bond(18, 47, 1), Bond(19, 21, 1), Bond(19, 48, 1), Bond(20, 49, 1), Bond(20, 50, 1), Bond(20, 51, 1), Bond(21, 23, 1), Bond(21, 52, 1), Bond(21, 53, 1), Bond(22, 24, 1), Bond(23, 25, 1), Bond(23, 54, 1), Bond(24, 27, 1), Bond(24, 28, 1), Bond(24, 29, 1), Bond(25, 26, 1), Bond(25, 55, 1), Bond(25, 56, 1), Bond(27, 30, 1), Bond(27, 57, 1), Bond(27, 58, 1), Bond(28, 59, 1), Bond(28, 60, 1), Bond(28, 63, 1), Bond(29, 61, 1), Bond(29, 62, 1), Bond(29, 64, 1), Bond(30, 66, 1), Bond(30, 67, 1), Bond(30, 68, 1)]
7
00000371F0783800000000000000000000000000000000000000244080000000000000800000001A00000800000F14A08002020800000600880220D2080000000020000008080100000808101600010002400005E00008800388CCF0CF80000000000000000000000000000000000000000000
5
1
Citalopram
CID:2771
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
C20H21FN2O
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
324.399
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
3.2
WSEQXVZVJXJVFP-UHFFFAOYSA-N
[Bond(1, 21, 1), Bond(2, 5, 1), Bond(2, 11, 1), Bond(3, 12, 1), Bond(3, 22, 1), Bond(3, 23, 1), Bond(4, 24, 3), Bond(5, 6, 1), Bond(5, 7, 1), Bond(5, 10, 1), Bond(6, 9, 1), Bond(6, 25, 1), Bond(6, 26, 1), Bond(7, 8, 2), Bond(7, 13, 1), Bond(8, 11, 1), Bond(8, 14, 1), Bond(9, 12, 1), Bond(9, 27, 1), Bond(9, 28, 1), Bond(10, 15, 2), Bond(10, 16, 1), Bond(11, 29, 1), Bond(11, 30, 1), Bond(12, 31, 1), Bond(12, 32, 1), Bond(13, 17, 2), Bond(13, 33, 1), Bond(14, 18, 2), Bond(14, 34, 1), Bond(15, 19, 1), Bond(15, 35, 1), Bond(16, 20, 2), Bond(16, 36, 1), Bond(17, 18, 1), Bond(17, 37, 1), Bond(18, 24, 1), Bond(19, 21, 2), Bond(19, 38, 1), Bond(20, 21, 1), Bond(20, 39, 1), Bond(22, 40, 1), Bond(22, 41, 1), Bond(22, 45, 1), Bond(23, 42, 1), Bond(23, 43, 1), Bond(23, 44, 1)]
5
00000371E07B2100000000000000000000000000000120000000306000000000000048014000001F00000000000C44E1980E32008300040090062042000022000020000008880008088808A62280B11886300024C00108A80FB0C0F00EC0000200001000008000040000200000000000000000
4
0
Methocarbamol
CID:4107
[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
C11H15NO5
COC1=CC=CC=C1OCC(COC(=O)N)O
241.243
COC1=CC=CC=C1OCC(COC(=O)N)O
COC1=CC=CC=C1OCC(COC(=O)N)O
InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)
0.6
GNXFOGHNGIVQEH-UHFFFAOYSA-N
[Bond(1, 8, 1), Bond(1, 10, 1), Bond(2, 7, 1), Bond(2, 24, 1), Bond(3, 9, 1), Bond(3, 16, 1), Bond(4, 11, 1), Bond(4, 17, 1), Bond(5, 16, 2), Bond(6, 16, 1), Bond(6, 31, 1), Bond(6, 32, 1), Bond(7, 8, 1), Bond(7, 9, 1), Bond(7, 18, 1), Bond(8, 19, 1), Bond(8, 20, 1), Bond(9, 21, 1), Bond(9, 22, 1), Bond(10, 11, 1), Bond(10, 12, 2), Bond(11, 13, 2), Bond(12, 14, 1), Bond(12, 23, 1), Bond(13, 15, 1), Bond(13, 25, 1), Bond(14, 15, 2), Bond(14, 26, 1), Bond(15, 27, 1), Bond(17, 28, 1), Bond(17, 29, 1), Bond(17, 30, 1)]
7
00000371C0723800000000000000000000000000000000000000300000000000000000010000001E00100800000814A09002320E804006008800204218000208002020000888000688890D362284311A8A3822A5C0110BA8078040000000000000000040000000000000008000000000000000
5
2
Fluoxetine
CID:3386
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
C17H18F3NO
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
309.332
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
4
RTHCYVBBDHJXIQ-UHFFFAOYSA-N
[Bond(1, 22, 1), Bond(2, 22, 1), Bond(3, 22, 1), Bond(4, 6, 1), Bond(4, 12, 1), Bond(5, 9, 1), Bond(5, 19, 1), Bond(5, 30, 1), Bond(6, 7, 1), Bond(6, 8, 1), Bond(6, 23, 1), Bond(7, 9, 1), Bond(7, 24, 1), Bond(7, 25, 1), Bond(8, 10, 2), Bond(8, 11, 1), Bond(9, 26, 1), Bond(9, 27, 1), Bond(10, 13, 1), Bond(10, 28, 1), Bond(11, 14, 2), Bond(11, 29, 1), Bond(12, 15, 2), Bond(12, 16, 1), Bond(13, 18, 2), Bond(13, 31, 1), Bond(14, 18, 1), Bond(14, 32, 1), Bond(15, 20, 1), Bond(15, 33, 1), Bond(16, 21, 2), Bond(16, 34, 1), Bond(17, 20, 2), Bond(17, 21, 1), Bond(17, 22, 1), Bond(18, 35, 1), Bond(19, 36, 1), Bond(19, 37, 1), Bond(19, 38, 1), Bond(20, 39, 1), Bond(21, 40, 1)]
6
00000371E07A2180000000000000000000000000000000000000306000000000000000014000001F00100000000C14E19816320682C004008002204200000208002020000888800E08880C262284B11A863820A6D01108A80790C0A00E20000000000000004000000000000000000000000000
5
1
Loratadine
CID:3957
ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate
C22H23ClN2O2
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
382.888
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
5.2
JCCNYMKQOSZNPW-UHFFFAOYSA-N
[Bond(1, 23, 1), Bond(2, 19, 1), Bond(2, 26, 1), Bond(3, 19, 2), Bond(4, 10, 1), Bond(4, 11, 1), Bond(4, 19, 1), Bond(5, 13, 1), Bond(5, 25, 2), Bond(6, 7, 1), Bond(6, 8, 1), Bond(6, 9, 2), Bond(7, 10, 1), Bond(7, 30, 1), Bond(7, 31, 1), Bond(8, 11, 1), Bond(8, 28, 1), Bond(8, 29, 1), Bond(9, 12, 1), Bond(9, 13, 1), Bond(10, 34, 1), Bond(10, 35, 1), Bond(11, 32, 1), Bond(11, 33, 1), Bond(12, 14, 2), Bond(12, 18, 1), Bond(13, 17, 2), Bond(14, 15, 1), Bond(14, 20, 1), Bond(15, 16, 1), Bond(15, 36, 1), Bond(15, 37, 1), Bond(16, 17, 1), Bond(16, 38, 1), Bond(16, 39, 1), Bond(17, 21, 1), Bond(18, 22, 2), Bond(18, 40, 1), Bond(20, 23, 2), Bond(20, 41, 1), Bond(21, 24, 2), Bond(21, 42, 1), Bond(22, 23, 1), Bond(22, 43, 1), Bond(24, 25, 1), Bond(24, 44, 1), Bond(25, 45, 1), Bond(26, 27, 1), Bond(26, 46, 1), Bond(26, 47, 1), Bond(27, 48, 1), Bond(27, 49, 1), Bond(27, 50, 1)]
2
00000371E07B30000400000000000000000000000000000000003C588000060000000001C000001E02000000000C0AE19E263E8893081400A80334675C0082802031072008D8203866980820E2C193918C2008608600C8C8071080C00E84000020001000000800004000200000000000000000
3
0
Hydrochlorothiazide
CID:3639
6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
C7H8ClN3O4S2
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
297.728
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
-0.1
JZUFKLXOESDKRF-UHFFFAOYSA-N
[Bond(1, 17, 1), Bond(2, 4, 2), Bond(2, 5, 2), Bond(2, 8, 1), Bond(2, 11, 1), Bond(3, 6, 2), Bond(3, 7, 2), Bond(3, 10, 1), Bond(3, 15, 1), Bond(8, 13, 1), Bond(8, 21, 1), Bond(9, 12, 1), Bond(9, 13, 1), Bond(9, 22, 1), Bond(10, 24, 1), Bond(10, 25, 1), Bond(11, 12, 1), Bond(11, 14, 2), Bond(12, 16, 2), Bond(13, 18, 1), Bond(13, 19, 1), Bond(14, 15, 1), Bond(14, 20, 1), Bond(15, 17, 2), Bond(16, 17, 1), Bond(16, 23, 1)]
1
00000371C06338006400000000000000000000000000000000003C4000000000000000B10000001C0610400000080A81502431C182C00002800024424070C2001021070000889C086688882022C1929184200860900248C827100000000006000042000180000C000084000300000000000000
7
3
Folic Acid
CID:6037
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
C19H19N7O6
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
441.404
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
-1.1
OVBPIULPVIDEAO-LBPRGKRZSA-N
[Bond(1, 19, 1), Bond(1, 47, 1), Bond(2, 17, 2), Bond(3, 19, 2), Bond(4, 27, 1), Bond(4, 49, 1), Bond(5, 27, 2), Bond(6, 31, 2), Bond(7, 14, 1), Bond(7, 17, 1), Bond(7, 38, 1), Bond(8, 20, 1), Bond(8, 21, 1), Bond(8, 43, 1), Bond(9, 26, 1), Bond(9, 28, 2), Bond(10, 29, 1), Bond(10, 32, 1), Bond(10, 48, 1), Bond(11, 29, 2), Bond(11, 30, 1), Bond(12, 31, 1), Bond(12, 32, 2), Bond(13, 32, 1), Bond(13, 50, 1), Bond(13, 51, 1), Bond(14, 15, 1), Bond(14, 19, 1), Bond(14, 33, 1), Bond(15, 16, 1), Bond(15, 34, 1), Bond(15, 35, 1), Bond(16, 27, 1), Bond(16, 36, 1), Bond(16, 37, 1), Bond(17, 18, 1), Bond(18, 22, 2), Bond(18, 23, 1), Bond(20, 24, 2), Bond(20, 25, 1), Bond(21, 26, 1), Bond(21, 39, 1), Bond(21, 40, 1), Bond(22, 24, 1), Bond(22, 41, 1), Bond(23, 25, 2), Bond(23, 42, 1), Bond(24, 44, 1), Bond(25, 45, 1), Bond(26, 30, 2), Bond(28, 29, 1), Bond(28, 31, 1), Bond(30, 46, 1)]
9
00000371E07BB8000000000000000000000000000000000000003C408000000000000081C000001E00100800000C28C19E043DF892C81200A80337F77C0082802D37122009D881B874C88A607AC0DDB19461886C9602D8C9E7BCAF009E08000000000000001000000000000000000000000000
9
6
Lisinopril/Hydrochlorothiazide
Metoprolol Tartrate
Benzonatate
CID:7699
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
C30H53NO11
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
603.75
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
2.4
MAFMQEKGGFWBAB-UHFFFAOYSA-N
[Bond(1, 23, 1), Bond(1, 25, 1), Bond(2, 24, 1), Bond(2, 27, 1), Bond(3, 26, 1), Bond(3, 29, 1), Bond(4, 28, 1), Bond(4, 31, 1), Bond(5, 30, 1), Bond(5, 32, 1), Bond(6, 33, 1), Bond(6, 36, 1), Bond(7, 35, 1), Bond(7, 37, 1), Bond(8, 34, 1), Bond(8, 38, 1), Bond(9, 39, 1), Bond(9, 40, 1), Bond(10, 35, 2), Bond(11, 41, 1), Bond(11, 42, 1), Bond(12, 14, 1), Bond(12, 16, 1), Bond(12, 49, 1), Bond(13, 14, 1), Bond(13, 15, 1), Bond(13, 43, 1), Bond(13, 44, 1), Bond(14, 45, 1), Bond(14, 46, 1), Bond(15, 17, 1), Bond(15, 47, 1), Bond(15, 48, 1), Bond(16, 18, 2), Bond(16, 19, 1), Bond(17, 50, 1), Bond(17, 51, 1), Bond(17, 52, 1), Bond(18, 21, 1), Bond(18, 53, 1), Bond(19, 22, 2), Bond(19, 54, 1), Bond(20, 21, 2), Bond(20, 22, 1), Bond(20, 35, 1), Bond(21, 55, 1), Bond(22, 56, 1), Bond(23, 24, 1), Bond(23, 57, 1), Bond(23, 58, 1), Bond(24, 59, 1), Bond(24, 60, 1), Bond(25, 26, 1), Bond(25, 61, 1), Bond(25, 62, 1), Bond(26, 63, 1), Bond(26, 64, 1), Bond(27, 28, 1), Bond(27, 65, 1), Bond(27, 66, 1), Bond(28, 67, 1), Bond(28, 68, 1), Bond(29, 30, 1), Bond(29, 69, 1), Bond(29, 70, 1), Bond(30, 71, 1), Bond(30, 72, 1), Bond(31, 34, 1), Bond(31, 73, 1), Bond(31, 74, 1), Bond(32, 33, 1), Bond(32, 75, 1), Bond(32, 76, 1), Bond(33, 77, 1), Bond(33, 78, 1), Bond(34, 79, 1), Bond(34, 80, 1), Bond(36, 37, 1), Bond(36, 81, 1), Bond(36, 82, 1), Bond(37, 83, 1), Bond(37, 84, 1), Bond(38, 39, 1), Bond(38, 85, 1), Bond(38, 86, 1), Bond(39, 87, 1), Bond(39, 88, 1), Bond(40, 41, 1), Bond(40, 89, 1), Bond(40, 90, 1), Bond(41, 91, 1), Bond(41, 92, 1), Bond(42, 93, 1), Bond(42, 94, 1), Bond(42, 95, 1)]
33
00000371F07A3C00000000000000000000000000000000000000300000000000000000010000001E00100000000C08E1980632C882C00400880224D24800820000250200088881086CC8092632C0B59986310864D001CAE98798D9239E08000000000000001000000000000000000000000000
12
1
Acetaminophen/Codeine
Diazepam
CID:3016
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
C16H13ClN2O
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
284.743
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
3
AAOVKJBEBIDNHE-UHFFFAOYSA-N
[Bond(1, 14, 1), Bond(2, 9, 2), Bond(3, 6, 1), Bond(3, 9, 1), Bond(3, 13, 1), Bond(4, 7, 2), Bond(4, 8, 1), Bond(5, 6, 2), Bond(5, 7, 1), Bond(5, 11, 1), Bond(6, 12, 1), Bond(7, 10, 1), Bond(8, 9, 1), Bond(8, 21, 1), Bond(8, 22, 1), Bond(10, 16, 2), Bond(10, 17, 1), Bond(11, 14, 2), Bond(11, 23, 1), Bond(12, 15, 2), Bond(12, 24, 1), Bond(13, 25, 1), Bond(13, 26, 1), Bond(13, 27, 1), Bond(14, 15, 1), Bond(15, 28, 1), Bond(16, 18, 1), Bond(16, 29, 1), Bond(17, 19, 2), Bond(17, 30, 1), Bond(18, 20, 2), Bond(18, 31, 1), Bond(19, 20, 1), Bond(19, 32, 1), Bond(20, 33, 1)]
1
00000371C07B2000040000000000000000000000000000000000306000000400000000014000001E02000000000C0AC1982432C083000000A80325725400820000210700088800A866980860A2C19391942008608600C8C8071080C00E00004020000200000000804000040000000000000000
2
0
Clindamycin
CID:446598
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
C18H33ClN2O5S
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl
424.981
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
2.2
KDLRVYVGXIQJDK-AWPVFWJPSA-N
[Bond(1, 22, 1), Bond(2, 21, 1), Bond(2, 27, 1), Bond(3, 14, 1), Bond(3, 21, 1), Bond(4, 16, 1), Bond(4, 52, 1), Bond(5, 18, 1), Bond(5, 53, 1), Bond(6, 20, 1), Bond(6, 57, 1), Bond(7, 19, 2), Bond(8, 11, 1), Bond(8, 13, 1), Bond(8, 23, 1), Bond(9, 15, 1), Bond(9, 19, 1), Bond(9, 41, 1), Bond(10, 12, 1), Bond(10, 13, 1), Bond(10, 17, 1), Bond(10, 28, 1), Bond(11, 12, 1), Bond(11, 19, 1), Bond(11, 29, 1), Bond(12, 30, 1), Bond(12, 31, 1), Bond(13, 32, 1), Bond(13, 33, 1), Bond(14, 15, 1), Bond(14, 16, 1), Bond(14, 34, 1), Bond(15, 22, 1), Bond(15, 35, 1), Bond(16, 18, 1), Bond(16, 36, 1), Bond(17, 24, 1), Bond(17, 37, 1), Bond(17, 38, 1), Bond(18, 20, 1), Bond(18, 39, 1), Bond(20, 21, 1), Bond(20, 40, 1), Bond(21, 42, 1), Bond(22, 25, 1), Bond(22, 43, 1), Bond(23, 44, 1), Bond(23, 45, 1), Bond(23, 46, 1), Bond(24, 26, 1), Bond(24, 47, 1), Bond(24, 48, 1), Bond(25, 49, 1), Bond(25, 50, 1), Bond(25, 51, 1), Bond(26, 54, 1), Bond(26, 55, 1), Bond(26, 56, 1), Bond(27, 58, 1), Bond(27, 59, 1), Bond(27, 60, 1)]
7
00000371F07B3800440000000000000000000000000160000000240000000000000000000000001E06100800000D3FE5C046820003C00608080001101000000000000010000081880200035012218020574000071600930001F8D9A38E00000000000000000000000000000000000000000000
7
4
CID:29029
(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
C18H33ClN2O5S
CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
424.981
CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
2.2
KDLRVYVGXIQJDK-NOWPCOIGSA-N
[Bond(1, 22, 1), Bond(2, 21, 1), Bond(2, 27, 1), Bond(3, 14, 1), Bond(3, 21, 1), Bond(4, 16, 1), Bond(4, 52, 1), Bond(5, 18, 1), Bond(5, 53, 1), Bond(6, 20, 1), Bond(6, 57, 1), Bond(7, 19, 2), Bond(8, 11, 1), Bond(8, 13, 1), Bond(8, 23, 1), Bond(9, 15, 1), Bond(9, 19, 1), Bond(9, 41, 1), Bond(10, 12, 1), Bond(10, 13, 1), Bond(10, 17, 1), Bond(10, 28, 1), Bond(11, 12, 1), Bond(11, 19, 1), Bond(11, 29, 1), Bond(12, 30, 1), Bond(12, 31, 1), Bond(13, 32, 1), Bond(13, 33, 1), Bond(14, 15, 1), Bond(14, 16, 1), Bond(14, 34, 1), Bond(15, 22, 1), Bond(15, 35, 1), Bond(16, 18, 1), Bond(16, 36, 1), Bond(17, 24, 1), Bond(17, 37, 1), Bond(17, 38, 1), Bond(18, 20, 1), Bond(18, 39, 1), Bond(20, 21, 1), Bond(20, 40, 1), Bond(21, 42, 1), Bond(22, 25, 1), Bond(22, 43, 1), Bond(23, 44, 1), Bond(23, 45, 1), Bond(23, 46, 1), Bond(24, 26, 1), Bond(24, 47, 1), Bond(24, 48, 1), Bond(25, 49, 1), Bond(25, 50, 1), Bond(25, 51, 1), Bond(26, 54, 1), Bond(26, 55, 1), Bond(26, 56, 1), Bond(27, 58, 1), Bond(27, 59, 1), Bond(27, 60, 1)]
7
00000371F07B3800440000000000000000000000000160000000240000000000000000000000001E06100800000D3FE5C046820003C00608080001101000000000000010000081880200035012218020574000071600930001F8D9A38E00000000000000000000000000000000000000000000
7
4
CID:2786
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
C18H33ClN2O5S
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
424.981
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)
2.2
KDLRVYVGXIQJDK-UHFFFAOYSA-N
[Bond(1, 22, 1), Bond(2, 21, 1), Bond(2, 27, 1), Bond(3, 14, 1), Bond(3, 21, 1), Bond(4, 16, 1), Bond(4, 52, 1), Bond(5, 18, 1), Bond(5, 53, 1), Bond(6, 20, 1), Bond(6, 57, 1), Bond(7, 19, 2), Bond(8, 11, 1), Bond(8, 13, 1), Bond(8, 23, 1), Bond(9, 15, 1), Bond(9, 19, 1), Bond(9, 41, 1), Bond(10, 12, 1), Bond(10, 13, 1), Bond(10, 17, 1), Bond(10, 28, 1), Bond(11, 12, 1), Bond(11, 19, 1), Bond(11, 29, 1), Bond(12, 30, 1), Bond(12, 31, 1), Bond(13, 32, 1), Bond(13, 33, 1), Bond(14, 15, 1), Bond(14, 16, 1), Bond(14, 34, 1), Bond(15, 22, 1), Bond(15, 35, 1), Bond(16, 18, 1), Bond(16, 36, 1), Bond(17, 24, 1), Bond(17, 37, 1), Bond(17, 38, 1), Bond(18, 20, 1), Bond(18, 39, 1), Bond(20, 21, 1), Bond(20, 40, 1), Bond(21, 42, 1), Bond(22, 25, 1), Bond(22, 43, 1), Bond(23, 44, 1), Bond(23, 45, 1), Bond(23, 46, 1), Bond(24, 26, 1), Bond(24, 47, 1), Bond(24, 48, 1), Bond(25, 49, 1), Bond(25, 50, 1), Bond(25, 51, 1), Bond(26, 54, 1), Bond(26, 55, 1), Bond(26, 56, 1), Bond(27, 58, 1), Bond(27, 59, 1), Bond(27, 60, 1)]
7
00000371F07B3800440000000000000000000000000160000000240000000000000000000000001E06100800000D3FE5C046820003C00608080001101000000000000010000081880200035012218020574000071600930001F8D9A38E00000000000000000000000000000000000000000000
7
4
CID:45357041
(2S,4R)-N-[(1R)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
C18H33ClN2O5S
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@H](C2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
424.981
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@H](C2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12+,13+,14-,15-,16?,18-/m1/s1
2.2
KDLRVYVGXIQJDK-ZUWRKQLMSA-N
[Bond(1, 22, 1), Bond(2, 21, 1), Bond(2, 27, 1), Bond(3, 14, 1), Bond(3, 21, 1), Bond(4, 16, 1), Bond(4, 52, 1), Bond(5, 18, 1), Bond(5, 53, 1), Bond(6, 20, 1), Bond(6, 57, 1), Bond(7, 19, 2), Bond(8, 11, 1), Bond(8, 13, 1), Bond(8, 23, 1), Bond(9, 15, 1), Bond(9, 19, 1), Bond(9, 41, 1), Bond(10, 12, 1), Bond(10, 13, 1), Bond(10, 17, 1), Bond(10, 28, 1), Bond(11, 12, 1), Bond(11, 19, 1), Bond(11, 29, 1), Bond(12, 30, 1), Bond(12, 31, 1), Bond(13, 32, 1), Bond(13, 33, 1), Bond(14, 15, 1), Bond(14, 16, 1), Bond(14, 34, 1), Bond(15, 22, 1), Bond(15, 35, 1), Bond(16, 18, 1), Bond(16, 36, 1), Bond(17, 24, 1), Bond(17, 37, 1), Bond(17, 38, 1), Bond(18, 20, 1), Bond(18, 39, 1), Bond(20, 21, 1), Bond(20, 40, 1), Bond(21, 42, 1), Bond(22, 25, 1), Bond(22, 43, 1), Bond(23, 44, 1), Bond(23, 45, 1), Bond(23, 46, 1), Bond(24, 26, 1), Bond(24, 47, 1), Bond(24, 48, 1), Bond(25, 49, 1), Bond(25, 50, 1), Bond(25, 51, 1), Bond(26, 54, 1), Bond(26, 55, 1), Bond(26, 56, 1), Bond(27, 58, 1), Bond(27, 59, 1), Bond(27, 60, 1)]
7
00000371F07B3800440000000000000000000000000160000000240000000000000000000000001E06100800000D3FE5C046820003C00608080001101000000000000010000081880200035012218020574000071600930001F8D9A38E00000000000000000000000000000000000000000000
7
4