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D3L

D3L
Name:	(5-methoxy-1H-indol-2-yl)-phenyl-methanone
Formula:	C16 H13 N O2
SMILES:	COc1ccc2[nH]c(cc2c1)C(=O)c3ccccc3
InChi:	InChI=1S/C16H13NO2/c1-19-13-7-8-14-12(9-13)10-15(17-14)16(18)11-5-3-2-4-6-11/h2-10,17H,1H3
Definition date:	2019-06-19
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	(5-methoxy-1~{H}-indol-2-yl)-phenyl-methanone

N1V

N1V
Name:	(8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate
Formula:	C28 H35 N O3 S
SMILES:	c1c(cccc1)C=3C2(C(C(OS(N)(=O)=O)CC2)CC=3CCCCCC)C(=C)c4ccccc4
InChi:	InChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31)/t25-,26-,28-/m0/s1
Definition date:	2019-04-30
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	(8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate

N27

N27
Name:	N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide
Formula:	C30 H37 N O
SMILES:	C=C(C21C(C(NC(C)=O)CC1)CC(CCCCCC)=C2c3ccccc3)c4ccccc4
InChi:	InChI=1S/C30H37NO/c1-4-5-6-9-18-26-21-27-28(31-23(3)32)19-20-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3,(H,31,32)/t27-,28-,30-/m0/s1
Definition date:	2019-04-30
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide

N2J

N2J
Name:	N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide
Formula:	C28 H36 N2 O2 S
SMILES:	C3C1C(NS(N)(=O)=O)CCC1(C(=C)c2ccccc2)C(=C3CCCCCC)c4ccccc4
InChi:	InChI=1S/C28H36N2O2S/c1-3-4-5-8-17-24-20-25-26(30-33(29,31)32)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,30H,2-5,8,17-20H2,1H3,(H2,29,31,32)/t25-,26-,28-/m0/s1
Definition date:	2019-04-30
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide

HDQ

HDQ
Name:	3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide
Formula:	C14 H29 B N3 O5
SMILES:	N[C]1(CN(C[CH]2CCCCN2)C[CH]1CCC[B-](O)(O)O)C(O)=O
InChi:	InChI=1S/C14H29BN3O5/c16-14(13(19)20)10-18(9-12-5-1-2-7-17-12)8-11(14)4-3-6-15(21,22)23/h11-12,17,21-23H,1-10,16H2,(H,19,20)/q-1/t11-,12-,14-/m0/s1
Definition date:	2018-12-04
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

HE8

HE8
Name:	3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide
Formula:	C8 H18 B N2 O5
SMILES:	N[C]1(CNC[CH]1CCC[B-](O)(O)O)C(O)=O
InChi:	InChI=1S/C8H18BN2O5/c10-8(7(12)13)5-11-4-6(8)2-1-3-9(14,15)16/h6,11,14-16H,1-5,10H2,(H,12,13)/q-1/t6-,8-/m0/s1
Definition date:	2018-12-04
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

O3V

O3V
Name:	3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
Formula:	C22 H19 N3 O2 S
SMILES:	c31nc5c(c(c1c(n(c2ccccc2)n3)O)c4cccs4)C(CC(C)(C5)C)=O
InChi:	InChI=1S/C22H19N3O2S/c1-22(2)11-14-17(15(26)12-22)18(16-9-6-10-28-16)19-20(23-14)24-25(21(19)27)13-7-4-3-5-8-13/h3-10,27H,11-12H2,1-2H3
Definition date:	2019-06-07
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one

O3Y

O3Y
Name:	4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
Formula:	C24 H20 Cl N3 O2
SMILES:	c24nc1CC(C)(C)CC(c1c(c2c(n(c3ccccc3)n4)O)c5c(Cl)cccc5)=O
InChi:	InChI=1S/C24H20ClN3O2/c1-24(2)12-17-20(18(29)13-24)19(15-10-6-7-11-16(15)25)21-22(26-17)27-28(23(21)30)14-8-4-3-5-9-14/h3-11,30H,12-13H2,1-2H3
Definition date:	2019-06-07
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one

O4A

O4A
Name:	N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide
Formula:	C21 H19 N3 O4
SMILES:	c32c1cc(C)ccc1OCc2cnn3CC(Nc5cc4OCCOc4cc5)=O
InChi:	InChI=1S/C21H19N3O4/c1-13-2-4-17-16(8-13)21-14(12-28-17)10-22-24(21)11-20(25)23-15-3-5-18-19(9-15)27-7-6-26-18/h2-5,8-10H,6-7,11-12H2,1H3,(H,23,25)
Definition date:	2019-06-07
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide

O4D

O4D
Name:	2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
Formula:	C21 H28 N6 O2
SMILES:	c2(c3c(n(CC(NCCCN1CCOCC1)=O)n2)nc(cc3C)C)n4cccc4
InChi:	InChI=1S/C21H28N6O2/c1-16-14-17(2)23-20-19(16)21(26-8-3-4-9-26)24-27(20)15-18(28)22-6-5-7-25-10-12-29-13-11-25/h3-4,8-9,14H,5-7,10-13,15H2,1-2H3,(H,22,28)
Definition date:	2019-06-07
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide

O4G

O4G
Name:	N-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Formula:	C20 H16 N2 O5
SMILES:	C(Nc1cc(ccc1)NC(c3ccc2OCCOc2c3)=O)(c4ccco4)=O
InChi:	InChI=1S/C20H16N2O5/c23-19(13-6-7-16-18(11-13)27-10-9-26-16)21-14-3-1-4-15(12-14)22-20(24)17-5-2-8-25-17/h1-8,11-12H,9-10H2,(H,21,23)(H,22,24)
Definition date:	2019-06-07
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	N-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

O4P

O4P
Name:	N-[(R)-(1H-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide
Formula:	C23 H22 N2 O3 S
SMILES:	c1(cnc2ccccc12)C(N(C)C(COc3ccccc3OC)=O)c4cccs4
InChi:	InChI=1S/C23H22N2O3S/c1-25(22(26)15-28-20-11-6-5-10-19(20)27-2)23(21-12-7-13-29-21)17-14-24-18-9-4-3-8-16(17)18/h3-14,23-24H,15H2,1-2H3/t23-/m1/s1
Definition date:	2019-06-07
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	N-[(R)-(1H-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide

O4S

O4S
Name:	N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide
Formula:	C28 H34 N4 O3
SMILES:	C2(N(c1cc(ccc1N3CCCCC23)C(N4CCCC4)=O)CC(NCc5ccc(CC)cc5)=O)=O
InChi:	InChI=1S/C28H34N4O3/c1-2-20-8-10-21(11-9-20)18-29-26(33)19-32-25-17-22(27(34)30-14-5-6-15-30)12-13-23(25)31-16-4-3-7-24(31)28(32)35/h8-13,17,24H,2-7,14-16,18-19H2,1H3,(H,29,33)/t24-/m1/s1
Definition date:	2019-06-07
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide

O4V

O4V
Name:	1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine
Formula:	C17 H18 N4 O3 S
SMILES:	c2(c(n(c1c(cccc1)OCC)nn2)N)S(c3ccc(cc3)C)(=O)=O
InChi:	InChI=1S/C17H18N4O3S/c1-3-24-15-7-5-4-6-14(15)21-16(18)17(19-20-21)25(22,23)13-10-8-12(2)9-11-13/h4-11H,3,18H2,1-2H3
Definition date:	2019-06-07
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine

OND

OND
Name:	4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
Formula:	C21 H17 N3 O2 S2
SMILES:	C(N)(c4cc3c(c1ccc(s1)C(NCc2c(cccc2)N)=O)cccc3s4)=O
InChi:	InChI=1S/C21H17N3O2S2/c22-15-6-2-1-4-12(15)11-24-21(26)18-9-8-17(27-18)13-5-3-7-16-14(13)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)
Definition date:	2019-07-01
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide

P5J

P5J
Name:	(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one
Formula:	C27 H22 N6 O
SMILES:	c1(nc2c(cnn2cc1)c3ccc4NC(C(C)(c4c3)Cc5ccccc5)=O)c6cnc(nc6)C
InChi:	InChI=1S/C27H22N6O/c1-17-28-14-20(15-29-17)23-10-11-33-25(31-23)21(16-30-33)19-8-9-24-22(12-19)27(2,26(34)32-24)13-18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,32,34)/t27-/m0/s1
Definition date:	2019-07-31
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one

P5V

P5V
Name:	(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one
Formula:	C23 H20 N4 O2
SMILES:	C2(=O)Nc1ccc(cc1C24CCCN4C(=O)C3CC3)c5cc6c(cc5)nccn6
InChi:	InChI=1S/C23H20N4O2/c28-21(14-2-3-14)27-11-1-8-23(27)17-12-15(4-6-18(17)26-22(23)29)16-5-7-19-20(13-16)25-10-9-24-19/h4-7,9-10,12-14H,1-3,8,11H2,(H,26,29)/t23-/m0/s1
Definition date:	2019-07-31
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one

T90

T90
Name:	1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
Formula:	C20 H21 N3 O2 S
SMILES:	COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O
InChi:	InChI=1S/C20H21N3O2S/c1-14(24)17-9-10-19(25-3)18(11-17)13-26-20-22-21-15(2)23(20)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
Definition date:	2016-06-08
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

5XR

5XR
Name:	2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid
Formula:	C7 H11 N O7
SMILES:	O=C(O)CC(NC(O)CC=O)(C(O)=O)O
InChi:	InChI=1S/C7H11NO7/c9-2-1-4(10)8-7(15,6(13)14)3-5(11)12/h2,4,8,10,15H,1,3H2,(H,11,12)(H,13,14)/t4-,7+/m0/s1
Definition date:	2015-12-23
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid

5XW

5XW
Name:	(2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid
Formula:	C7 H9 N O6
SMILES:	O[CH](CC=O)N=C(CC(O)=O)C(O)=O
InChi:	InChI=1S/C7H9NO6/c9-2-1-5(10)8-4(7(13)14)3-6(11)12/h2,5,10H,1,3H2,(H,11,12)(H,13,14)/b8-4-/t5-/m1/s1
Definition date:	2015-12-28
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	(2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid

9WR

9WR
Name:	[6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
Formula:	C22 H21 N O5
SMILES:	COc3cc(C(c1nc(ccc1)c2cc(c(cc2)C)O)=O)cc(c3OC)OC
InChi:	InChI=1S/C22H21NO5/c1-13-8-9-14(10-18(13)24)16-6-5-7-17(23-16)21(25)15-11-19(26-2)22(28-4)20(12-15)27-3/h5-12,24H,1-4H3
Definition date:	2018-08-22
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	[6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone

9WX

9WX
Name:	ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate
Formula:	C23 H25 N5 O6 S
SMILES:	CCOC(Cn1cnc(c1)S(=O)(=O)n3c2nc(cnc2cc3)CCc4cc(cc(c4)OC)OC)=O
InChi:	InChI=1S/C23H25N5O6S/c1-4-34-22(29)14-27-13-21(25-15-27)35(30,31)28-8-7-20-23(28)26-17(12-24-20)6-5-16-9-18(32-2)11-19(10-16)33-3/h7-13,15H,4-6,14H2,1-3H3
Definition date:	2018-08-22
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate

J2J

J2J
Name:	5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine
Formula:	C17 H18 N5 O10 P
SMILES:	c2nc1n(cnc1c(n2)N)C3OC(C(C3O)O)COP(=O)(OC(c4cccc(c4O)O)=O)O
InChi:	InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1
Definition date:	2018-08-03
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine

J4J

J4J
Name:	2-[(2-nitrophenyl)sulfanyl]acetohydrazide
Formula:	C8 H9 N3 O3 S
SMILES:	O=[N+](c1ccccc1SCC(NN)=O)[O-]
InChi:	InChI=1S/C8H9N3O3S/c9-10-8(12)5-15-7-4-2-1-3-6(7)11(13)14/h1-4H,5,9H2,(H,10,12)
Definition date:	2018-08-09
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	2-[(2-nitrophenyl)sulfanyl]acetohydrazide

J7S

J7S
Name:	4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C16 H12 Cl N5 O2
SMILES:	O=C1CN(c2c(N1)cc(OC)cc2)c4c3c(nccc3)nc(n4)Cl
InChi:	InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-10-3-2-6-18-14(10)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)
Definition date:	2018-08-20
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

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