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4M3

4M3
Name:	N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(phenyl)methyl]-L-alpha-asparagine
Formula:	C23 H25 N5 O7
SMILES:	c1cc(ccc1C(NCCC(NC(C(NC(c2ccccc2)C(O)=O)=O)CC(O)=O)=O)=O)/C(N)=N
InChi:	InChI=1S/C23H25N5O7/c24-20(25)14-6-8-15(9-7-14)21(32)26-11-10-17(29)27-16(12-18(30)31)22(33)28-19(23(34)35)13-4-2-1-3-5-13/h1-9,16,19H,10-12H2,(H3,24,25)(H,26,32)(H,27,29)(H,28,33)(H,30,31)(H,34,35)/t16-,19-/m0/s1
Definition date:	2015-04-14
Last modified:	2020-06-01
Release date:	2015-12-16
Identifier:	N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(phenyl)methyl]-L-alpha-asparagine

GNJ

GNJ
Name:	4-hydroxy-8-sulfoquinoline-3-carboxylic acid
Formula:	C10 H7 N O6 S
SMILES:	c1c(c2ncc(c(c2cc1)O)C(=O)O)S(O)(=O)=O
InChi:	InChI=1S/C10H7NO6S/c12-9-5-2-1-3-7(18(15,16)17)8(5)11-4-6(9)10(13)14/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)
Definition date:	2018-05-30
Last modified:	2020-06-01
Release date:	2019-05-29
Identifier:	4-hydroxy-8-sulfoquinoline-3-carboxylic acid

0TM

0TM
Name:	2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
Formula:	C19 H18 Cl N5 O3 S
SMILES:	Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C
InChi:	InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24)
Definition date:	2012-06-07
Last modified:	2020-06-01
Release date:	2012-10-19
Identifier:	2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide

SJP

SJP
Name:	(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
Formula:	C27 H52 F N7 O11
SMILES:	FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C(OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C(N)C4
InChi:	InChI=1S/C27H52FN7O11/c28-12(8-31)18(37)24(40)35-16-5-15(34)21(44-25-13(32)3-1-10(6-29)41-25)23(19(16)38)46-27-20(39)22(17(9-36)43-27)45-26-14(33)4-2-11(7-30)42-26/h10-23,25-27,36-39H,1-9,29-34H2,(H,35,40)/t10-,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23+,25+,26+,27-/m0/s1
Definition date:	2014-03-05
Last modified:	2020-06-01
Release date:	2014-11-05
Identifier:	(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide

4ZN

4ZN
Name:	(2S)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
Formula:	C14 H22 N O4 P
SMILES:	NC(c1ccccc1)P(CC(CC(C)C)C(=O)O)(O)=O
InChi:	InChI=1S/C14H22NO4P/c1-10(2)8-12(14(16)17)9-20(18,19)13(15)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/t12-,13-/m1/s1
Definition date:	2015-07-02
Last modified:	2020-06-01
Release date:	2015-10-07
Identifier:	(2S)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid

8C1

8C1
Name:	4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide
Formula:	C18 H23 N3 O3
SMILES:	c21cc(OC(C)C)c(cc1nccc2OC3CCCNC3)C(N)=O
InChi:	InChI=1S/C18H23N3O3/c1-11(2)23-17-9-13-15(8-14(17)18(19)22)21-7-5-16(13)24-12-4-3-6-20-10-12/h5,7-9,11-12,20H,3-4,6,10H2,1-2H3,(H2,19,22)/t12-/m1/s1
Definition date:	2017-01-18
Last modified:	2020-06-01
Release date:	2017-05-24
Identifier:	4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide

8KG

8KG
Name:	2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Formula:	C21 H27 N O3
SMILES:	c1c(cccc1)C3(CC(=O)N2CC(O)C2)C4CC5CC3CC(C4)C5O
InChi:	InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13-,14+,16-,17+,20-,21-/m1/s1
Definition date:	2017-02-10
Last modified:	2020-06-01
Release date:	2017-11-01
Identifier:	1-(3-hydroxyazetidin-1-yl)-2-[(1R,2S,3S,5R,6S,7S)-6-hydroxy-2-phenyltricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one

0B1

0B1
Name:	2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one
Formula:	C21 H21 N3 O2
SMILES:	O=C1C=C(N=C(N)N1C)C4CC4c3cccc(c2cccc(OC)c2)c3
InChi:	InChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
Definition date:	2012-07-26
Last modified:	2020-06-01
Release date:	2012-10-19
Identifier:	2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one

OBC

OBC
Name:	2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C24 H19 F O6 S
SMILES:	O=S(=O)(Oc1ccccc1F)C2CC5OC2C(c3ccc(O)cc3)=C5c4ccc(O)cc4
InChi:	InChI=1S/C24H19FO6S/c25-18-3-1-2-4-19(18)31-32(28,29)21-13-20-22(14-5-9-16(26)10-6-14)23(24(21)30-20)15-7-11-17(27)12-8-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
Definition date:	2015-05-07
Last modified:	2020-06-01
Release date:	2016-05-04
Identifier:	2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

OBH

OBH
Name:	cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C24 H22 O6 S
SMILES:	c1cc(O)ccc1C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(=O)OC5C=CCC=C5
InChi:	InChI=1S/C24H22O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h2-13,19-21,24-26H,1,14H2/t20-,21+,24+/m0/s1
Definition date:	2015-05-05
Last modified:	2020-06-01
Release date:	2015-09-09
Identifier:	cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

2XN

2XN
Name:	N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
Formula:	C20 H26 N6 O4 S3
SMILES:	O=S(=O)(NCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C)C
InChi:	InChI=1S/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/m1/s1
Definition date:	2014-04-08
Last modified:	2020-05-30
Release date:	2014-11-05
Identifier:	N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide

YY1

YY1
Name:	5-methyl-4H-1,2,4-triazole-3-thiol
Formula:	C3 H5 N3 S
SMILES:	Sc1nnc(n1)C
InChi:	InChI=1S/C3H5N3S/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)
Definition date:	2014-10-24
Last modified:	2020-05-30
Release date:	2014-11-05
Identifier:	5-methyl-4H-1,2,4-triazole-3-thiol

YY2

YY2
Name:	2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
Formula:	C14 H21 Cl N2 O3
SMILES:	Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)CN
InChi:	InChI=1S/C14H21ClN2O3/c1-14(2,3)17-12(18)8-20-13-10(15)5-9(7-16)6-11(13)19-4/h5-6H,7-8,16H2,1-4H3,(H,17,18)
Definition date:	2014-10-24
Last modified:	2020-05-30
Release date:	2014-11-05
Identifier:	2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide

OUB

OUB
Name:	(S)-1-(2'-Amino-2'-carboxyethyl)furo[3,4-d]pyrimidin-2,4-dione
Formula:	C9 H9 N3 O5
SMILES:	N[CH](CN1C(=O)NC(=O)c2cocc12)C(O)=O
InChi:	InChI=1S/C9H9N3O5/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h2-3,5H,1,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
Definition date:	2020-04-06
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid

GES

GES
Name:	3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)
Formula:	C18 H30 N6 O2
SMILES:	C(NC(c1cc(C(C)(C)C)nn1C)=O)(CC(C)C)C(N(N(C)C#N)C)=O
InChi:	InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1
Definition date:	2018-05-18
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)

QNJ

QNJ
Name:	(3beta,5beta,14beta,17alpha)-cholestan-3-ol
Formula:	C27 H48 O
SMILES:	C1C3(C(CC(C1)O)CCC2C4C(CCC23)(C)C(CC4)C(CCCC(C)C)C)C
InChi:	InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Definition date:	2019-11-25
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(3beta,5beta,14beta,17alpha)-cholestan-3-ol

QNP

QNP
Name:	(2S)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate
Formula:	C26 H51 O8 P
SMILES:	CCCCCCCCC(=O)OCC(COP(O)(=O)O)OC(CCCCCCCCCCCCC)=O
InChi:	InChI=1S/C26H51O8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-16-10-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/t24-/m0/s1
Definition date:	2019-11-25
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(2S)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate

KPQ

KPQ
Name:	1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide
Formula:	C4 H2 F9 N O2 S
SMILES:	N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:	InChI=1S/C4H2F9NO2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)
Definition date:	2019-06-13
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide

KQT

KQT
Name:	Berberine
Formula:	C28 H27 N2 O4
SMILES:	COc1ccc2c(CCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
InChi:	InChI=1S/C28H27N2O4/c1-31-24-7-6-20-21(5-3-4-18-8-11-29-12-9-18)27-22-15-26-25(33-17-34-26)14-19(22)10-13-30(27)16-23(20)28(24)32-2/h6-9,11-12,14-16H,3-5,10,13,17H2,1-2H3/q+1
Definition date:	2019-06-18
Last modified:	2020-05-29
Release date:	2020-06-03

R8A

R8A
Name:	(2-aminopyridin-3-yl)methanol
Formula:	C6 H8 N2 O
SMILES:	c1nc(N)c(CO)cc1
InChi:	InChI=1S/C6H8N2O/c7-6-5(4-9)2-1-3-8-6/h1-3,9H,4H2,(H2,7,8)
Definition date:	2020-02-10
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(2-aminopyridin-3-yl)methanol

R8P

R8P
Name:	(1S)-1-(4-nitrophenyl)ethan-1-ol
Formula:	C8 H9 N O3
SMILES:	c1cc(ccc1[N+]([O-])=O)C(C)O
InChi:	InChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3/t6-/m0/s1
Definition date:	2020-02-10
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(1S)-1-(4-nitrophenyl)ethan-1-ol

R8S

R8S
Name:	2-hydrazinyl-4-methoxypyrimidine
Formula:	C5 H8 N4 O
SMILES:	c1(nc(ccn1)OC)NN
InChi:	InChI=1S/C5H8N4O/c1-10-4-2-3-7-5(8-4)9-6/h2-3H,6H2,1H3,(H,7,8,9)
Definition date:	2020-02-10
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	2-hydrazinyl-4-methoxypyrimidine

R8V

R8V
Name:	(3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
Formula:	C9 H9 N O2
SMILES:	c1cc2c(cc1)C(N(C)C2O)=O
InChi:	InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3/t8-/m0/s1
Definition date:	2020-02-10
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one

R8Y

R8Y
Name:	N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
Formula:	C10 H13 N O3 S
SMILES:	C(CCN(C(c1sccc1)=O)CC)(O)=O
InChi:	InChI=1S/C10H13NO3S/c1-2-11(6-5-9(12)13)10(14)8-4-3-7-15-8/h3-4,7H,2,5-6H2,1H3,(H,12,13)
Definition date:	2020-02-10
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine

R97

R97
Name:	2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine
Formula:	C10 H10 N2 S
SMILES:	C(c1ccccn1)c2nc(C)cs2
InChi:	InChI=1S/C10H10N2S/c1-8-7-13-10(12-8)6-9-4-2-3-5-11-9/h2-5,7H,6H2,1H3
Definition date:	2020-02-10
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine

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