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CXV
CXV
Name:(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolid ine-4-carboxylic acid
Formula:C19 H20 Cl N3 O5 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2Cl)C
InChi:InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15-,17+/m0/s1
Synonyms:CLOXACILLIN open form (1R form)
Definition date:2011-08-17
Last modified:2020-06-17
Identifier:(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CXX
CXX
Name:3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE
Formula:C19 H23 Cl N2
SMILES:Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C
InChi:InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
Synonyms:3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine
Definition date:2007-06-07
Last modified:2020-06-17
Identifier:3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine
CYT
CYT
Name:6-AMINOPYRIMIDIN-2(1H)-ONE
Formula:C4 H5 N3 O
SMILES:O=C1N=CC=C(N)N1
InChi:InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
Synonyms:CYTOSINE
Definition date:2007-01-29
Last modified:2020-06-17
Identifier:6-aminopyrimidin-2(1H)-one
CYZ
CYZ
Name:CYCLOTHIAZIDE
Formula:C14 H16 Cl N3 O4 S2
SMILES:O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C4C3C=CC(C3)C4)N
InChi:InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)/t7-,8+,9-,14-/m0/s1
Synonyms:3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE
Definition date:2002-04-08
Last modified:2020-06-17
Identifier:(3S)-3-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
CZB
CZB
Name:(2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
Formula:C26 H22 Br N3 O4
SMILES:Brc1ccc(cc1)CC5(OO)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O
InChi:InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26-/m0/s1
Synonyms:BR-COELENETERAZINE
Definition date:2003-07-07
Last modified:2020-06-17
Identifier:(2S,8S)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
CZH
CZH
Name:C2-HYDROPEROXY-COELENTERAZINE
Formula:C26 H21 N3 O5
SMILES:O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5
InChi:InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1
Synonyms:8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
Definition date:2000-03-07
Last modified:2020-06-17
Identifier:(2S)-8-benzyl-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one
CZJ
CZJ
Name:(3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
Formula:C30 H38 N2 O10
SMILES:c6c(OC1C(C(C(C(C)(C)O1)OC)OC(=O)N)O)c(c2c(C(=C(C(O2)=O)NC(C35CC4CC(C3)CC(C4)C5)=O)O)c6)C
InChi:InChI=1S/C30H38N2O10/c1-13-18(39-26-21(34)23(41-28(31)37)24(38-4)29(2,3)42-26)6-5-17-20(33)19(25(35)40-22(13)17)32-27(36)30-10-14-7-15(11-30)9-16(8-14)12-30/h5-6,14-16,21,23-24,26,33-34H,7-12H2,1-4H3,(H2,31,37)(H,32,36)/t14-,15+,16-,21-,23+,24-,26-,30-/m1/s1
Synonyms:novobiocin derivative
Definition date:2017-10-09
Last modified:2020-06-17
Release date:2017-12-06
Identifier:(3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
D01
D01
Name:2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE
Formula:C20 H17 Cl N4 O4 S2
SMILES:Clc1cc2cc(nc2cc1)S(=O)(=O)N5CCN(C(=O)c4sc3ccc[n+]([O-])c3c4)CC5
InChi:InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2
Synonyms:2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CARBONYL]THIENO[3,2-B]PYRIDINE N-OXIDE
Definition date:2005-08-26
Last modified:2020-06-17
Identifier:2-({4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl}carbonyl)thieno[3,2-b]pyridine 4-oxide
D1N
D1N
Name:NAPHTHALENE-1,2-DIOL
Formula:C10 H8 O2
SMILES:Oc1c2c(ccc1O)cccc2
InChi:InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H
Synonyms:1,2-DIHYDROXYNAPHTHALENE
Definition date:2007-03-15
Last modified:2020-06-17
Identifier:naphthalene-1,2-diol
D22
D22
Name:N-octyloctan-1-amine
Formula:C16 H35 N
SMILES:N(CCCCCCCC)CCCCCCCC
InChi:InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
Synonyms:Dioctylamine
Definition date:2009-05-14
Last modified:2020-06-17
Identifier:N-octyloctan-1-amine
D2A
D2A
Name:2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE
Formula:C21 H18 N6
SMILES:[N@H]=C(N)c1ccc(cc1)c4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4
InChi:InChI=1S/C21H18N6/c22-19(23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-26-17-10-9-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
Synonyms:DB921
Definition date:2005-09-16
Last modified:2020-06-17
Identifier:2-(4'-carbamimidoylbiphenyl-4-yl)-1H-benzimidazole-6-carboximidamide
D2S
D2S
Name:4,4'-disulfanediyldibenzene-1,3-diol
Formula:C12 H10 O4 S2
SMILES:S(Sc1ccc(O)cc1O)c2ccc(O)cc2O
InChi:InChI=1S/C12H10O4S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6,13-16H
Synonyms:4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol
Definition date:2009-08-24
Last modified:2020-06-17
Identifier:4,4'-disulfanediyldibenzene-1,3-diol
D3A
D3A
Name:(1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid
Formula:C29 H31 Cl N2 O6
SMILES:O=C(O)CC5CCN(C(=O)CC3OC(c1cc(Cl)ccc1n2cccc23)c4cccc(OC)c4OC)CC5
InChi:InChI=1S/C29H31ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3-9,12,16,18,25,28H,10-11,13-15,17H2,1-2H3,(H,34,35)/t25-,28-/m1/s1
Synonyms:2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acet ic acid
Definition date:2012-01-11
Last modified:2020-06-17
Release date:2012-12-14
Identifier:(1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid
D4V
D4V
Name:3-methylpyridin-2-ol
Formula:C6 H7 N O
SMILES:c1nc(O)c(cc1)C
InChi:InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
Synonyms:(R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
Definition date:2017-10-18
Last modified:2020-06-17
Release date:2018-10-17
Identifier:3-methylpyridin-2-ol
007
007
Name:1-METHYLAMINE-1-BENZYL-CYCLOPENTANE
Formula:C12 H17 N
SMILES:c1c(cccc1)C2(CN)CCCC2
InChi:InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
Synonyms:1-(1-PHENYLCYCLOPENTYL)METHANAMINE
Definition date:2005-06-09
Last modified:2020-06-17
Identifier:1-(1-phenylcyclopentyl)methanamine
00N
00N
Name:(1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide
Formula:C24 H34 N8 O3 S
SMILES:O=C3N1N(CCC1C(=O)NC(C(O)c2nccs2)CCCNC(=[N@H])N)CCC3(N)Cc4ccccc4
InChi:InChI=1S/C24H34N8O3S/c25-23(26)29-10-4-7-17(19(33)21-28-11-14-36-21)30-20(34)18-8-12-31-13-9-24(27,22(35)32(18)31)15-16-5-2-1-3-6-16/h1-3,5-6,11,14,17-19,33H,4,7-10,12-13,15,27H2,(H,30,34)(H4,25,26,29)/t17-,18-,19-,24+/m0/s1
Synonyms:MOL-127
Definition date:2010-10-28
Last modified:2020-06-17
Identifier:(1S,7S)-7-amino-7-benzyl-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
00Q
00Q
Name:D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide
Formula:C27 H35 N7 O3 S
SMILES:O=C(N1CCCC1C(=O)NC(CCCNC(=[N@H])N)C(O)c2nc3ccccc3s2)C(N)Cc4ccccc4
InChi:InChI=1S/C27H35N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21,23,35H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20+,21+,23+/m1/s1
Synonyms:RWJ-30353
Definition date:2010-10-28
Last modified:2020-06-17
Identifier:D-phenylalanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-prolinamide
01E
01E
Name:(2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]- 1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide
Formula:C31 H44 I N5 O6
SMILES:O=C(n1cccc1)CC(C(=O)NC(C)C(O)C(=O)NCc2ccc(I)cc2)NC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C31H44IN5O6/c1-19(25(40)28(42)33-18-20-10-12-21(32)13-11-20)34-27(41)22(16-24(39)37-14-8-9-15-37)35-29(43)26(31(5,6)7)36-23(38)17-30(2,3)4/h8-15,19,22,25-26,40H,16-18H2,1-7H3,(H,33,42)(H,34,41)(H,35,43)(H,36,38)/t19-,22-,25-,26+/m0/s1
Synonyms:BILC 821
Definition date:2008-11-07
Last modified:2020-06-17
Identifier:(2S,3S)-3-{[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]propan-2-yl}-L-alpha-asparaginyl]-1H-pyrrol-2-yl}-L-asparaginyl]amino}-2-hydroxy-N-(4-iodobenzyl)butanamide
01T
01T
Name:[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
Formula:C22 H30 N2 O2
SMILES:O=C(O)Cc1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)(C)C)CC
InChi:InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
Synonyms:TAK-100
Definition date:2010-08-06
Last modified:2020-06-17
Identifier:[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
022
022
Name:3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
Formula:C24 H22 N4 O3
SMILES:O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc(C(=O)N)cc3)C
InChi:InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
Synonyms:N6022
Definition date:2011-02-09
Last modified:2020-06-17
Identifier:3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
033
033
Name:N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE
Formula:C26 H24 N2 O6 S
SMILES:O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C
InChi:InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
Synonyms:WAY033
Definition date:2005-06-10
Last modified:2020-06-17
Identifier:N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine
03F
03F
Name:(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
Formula:C42 H79 N O8
SMILES:O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1
Synonyms:N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine
Definition date:2011-08-21
Last modified:2020-06-17
Identifier:(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
03V
03V
Name:naphthalen-2-ol
Formula:C10 H8 O
SMILES:Oc2ccc1c(cccc1)c2
InChi:InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
Synonyms:2-Naphtol
Definition date:2011-10-10
Last modified:2020-06-17
Identifier:naphthalen-2-ol
04A
04A
Name:N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
Formula:C24 H24 N6 O2 S3
SMILES:O=C(Nc1nnc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4ccccc4
InChi:InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)
Synonyms:BPTES
Definition date:2011-11-22
Last modified:2020-06-17
Identifier:N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
04J
04J
Name:Aminopterin
Formula:C19 H20 N8 O5
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
InChi:InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
Synonyms:N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
Definition date:2011-11-23
Last modified:2020-06-17
Release date:2013-08-07
Identifier:N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid

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