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H4G

H4G
Name:	2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide
Formula:	C13 H10 F2 N2 O
SMILES:	N(C(Cc1ccc(F)cc1F)=O)c2cccnc2
InChi:	InChI=1S/C13H10F2N2O/c14-10-4-3-9(12(15)7-10)6-13(18)17-11-2-1-5-16-8-11/h1-5,7-8H,6H2,(H,17,18)
Definition date:	2018-06-11
Last modified:	2019-03-22
Release date:	2019-03-27
Identifier:	2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide

H4Y

H4Y
Name:	1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
Formula:	C17 H17 N O2
SMILES:	N1(C(CCC1)=O)c3c(c2ccc(cc2)OC)cccc3
InChi:	InChI=1S/C17H17NO2/c1-20-14-10-8-13(9-11-14)15-5-2-3-6-16(15)18-12-4-7-17(18)19/h2-3,5-6,8-11H,4,7,12H2,1H3
Definition date:	2018-06-11
Last modified:	2019-03-22
Release date:	2019-03-27
Identifier:	1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one

H5G

H5G
Name:	N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide
Formula:	C14 H12 Cl N O2
SMILES:	N(C(Cc1cccc(O)c1)=O)c2cccc(c2)Cl
InChi:	InChI=1S/C14H12ClNO2/c15-11-4-2-5-12(9-11)16-14(18)8-10-3-1-6-13(17)7-10/h1-7,9,17H,8H2,(H,16,18)
Definition date:	2018-06-11
Last modified:	2019-03-22
Release date:	2019-03-27
Identifier:	N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide

H68

H68
Name:	Tetrahydrocolumbamine
Formula:	C20 H23 N O4
SMILES:	COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC
InChi:	InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
Definition date:	2018-11-16
Last modified:	2019-03-22
Release date:	2019-03-27
Identifier:	(13~{a}~{S})-3,9,10-trimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[2,1-b]isoquinolin-2-ol

L8M

L8M
Name:	N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
Formula:	C20 H26 F N7
SMILES:	c34c(c(Nc1cc(C(C)(C)C)nn1)nc(N2C(C)CNCC2)n3)cccc4F
InChi:	InChI=1S/C20H26FN7/c1-12-11-22-8-9-28(12)19-24-17-13(6-5-7-14(17)21)18(25-19)23-16-10-15(26-27-16)20(2,3)4/h5-7,10,12,22H,8-9,11H2,1-4H3,(H2,23,24,25,26,27)/t12-/m1/s1
Definition date:	2019-02-12
Last modified:	2019-03-22
Release date:	2019-03-27
Identifier:	N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine

LBD

LBD
Name:	N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
Formula:	C20 H27 N7
SMILES:	CC1CNCCN1c2nc(c3c(n2)cccc3)Nc4nnc(C(C)(C)C)c4
InChi:	InChI=1S/C20H27N7/c1-13-12-21-9-10-27(13)19-22-15-8-6-5-7-14(15)18(24-19)23-17-11-16(25-26-17)20(2,3)4/h5-8,11,13,21H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t13-/m1/s1
Definition date:	2019-02-15
Last modified:	2019-03-22
Release date:	2019-03-27
Identifier:	N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine

LUD

LUD
Name:	N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid
Formula:	C20 H21 N7 O7
SMILES:	N=4C2=C(N3C(N(c1ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)CC3CN2)=O)C(=O)NC=4N
InChi:	InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1
Definition date:	2019-03-14
Last modified:	2019-03-22
Release date:	2019-03-27
Identifier:	N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid

KCD

KCD
Name:	7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
Formula:	C20 H24 F2 N2 O3
SMILES:	CC(C)(C1CCC(CC1)NC(c3cnc2cc(OC(F)F)ccc2c3)=O)O
InChi:	InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-
Definition date:	2018-11-20
Last modified:	2019-03-22
Release date:	2019-03-27
Identifier:	7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide

F1B

F1B
Name:	(3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one
Formula:	C23 H25 N3 O2
SMILES:	CN1CCC(CC1)NC(c2ccccc2)=C3C(=O)Nc4ccc(cc34)C(C)=O
InChi:	InChI=1S/C23H25N3O2/c1-15(27)17-8-9-20-19(14-17)21(23(28)25-20)22(16-6-4-3-5-7-16)24-18-10-12-26(2)13-11-18/h3-9,14,18,24H,10-13H2,1-2H3,(H,25,28)/b22-21-
Definition date:	2018-05-16
Last modified:	2019-03-22
Release date:	2019-03-27
Identifier:	(3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one

QAS

QAS
Name:	6-mercaptopyridine-2,3-dicarboxylic acid
Formula:	C7 H5 N O4 S
SMILES:	OC(=O)c1ccc(S)nc1C(O)=O
InChi:	InChI=1S/C7H5NO4S/c9-6(10)3-1-2-4(13)8-5(3)7(11)12/h1-2H,(H,8,13)(H,9,10)(H,11,12)
Definition date:	2018-10-26
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	6-sulfanylpyridine-2,3-dicarboxylic acid

QAT

QAT
Name:	5-mercaptopyridine-2,3-dicarboxylic acid
Formula:	C7 H5 N O4 S
SMILES:	OC(=O)C1=C(N=CC(=S)C1)C(O)=O
InChi:	InChI=1S/C7H5NO4S/c9-6(10)4-1-3(13)2-8-5(4)7(11)12/h2H,1H2,(H,9,10)(H,11,12)
Definition date:	2018-10-29
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	5-sulfanylidene-4~{H}-pyridine-2,3-dicarboxylic acid

X
Name:	2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE
Formula:	C27 H27 N5 O14 P
SMILES:	P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C=4C(Oc5c6C7C8O)=O)OC
InChi:	InChI=1S/C27H26N5O14P/c1-41-11-5-12-17(21-16(11)8-2-3-9(33)15(8)25(37)45-21)18-20(35)24(46-26(18)44-12)32-7-31(22-19(32)23(36)30-27(28)29-22)14-4-10(34)13(43-14)6-42-47(38,39)40/h5,7,10,13-14,18,20,24,26,34-35H,2-4,6H2,1H3,(H4-,28,29,30,36,38,39,40)/p+1/t10-,13+,14+,18+,20+,24+,26-/m0/s1
Definition date:	1999-07-08
Last modified:	2019-03-15
Identifier:	2'-deoxy-7-[(6aS,8R,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-8-yl]guanosine 5'-(dihydrogen phosphate)

HHB

HHB
Name:	2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid
Formula:	C12 H11 N3 O2
SMILES:	OC(=O)Cc1cccc(Nc2ccncn2)c1
InChi:	InChI=1S/C12H11N3O2/c16-12(17)7-9-2-1-3-10(6-9)15-11-4-5-13-8-14-11/h1-6,8H,7H2,(H,16,17)(H,13,14,15)
Definition date:	2018-12-06
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid

HHN

HHN
Name:	5-bromanylpyrimidine
Formula:	C4 H3 Br N2
SMILES:	Brc1cncnc1
InChi:	InChI=1S/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H
Definition date:	2018-12-06
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	5-bromanylpyrimidine

HHQ

HHQ
Name:	4-iodanyl-3~{H}-pyridin-2-one
Formula:	C5 H4 I N O
SMILES:	IC1=CC=NC(=O)C1
InChi:	InChI=1S/C5H4INO/c6-4-1-2-7-5(8)3-4/h1-2H,3H2
Definition date:	2018-12-06
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	4-iodanyl-3~{H}-pyridin-2-one

HHW

HHW
Name:	(~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid
Formula:	C16 H12 Cl N O3
SMILES:	OC(=O)C=Cc1cccc(c1)C(=O)Nc2ccc(Cl)cc2
InChi:	InChI=1S/C16H12ClNO3/c17-13-5-7-14(8-6-13)18-16(21)12-3-1-2-11(10-12)4-9-15(19)20/h1-10H,(H,18,21)(H,19,20)/b9-4+
Definition date:	2018-12-06
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	(~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid

HJK

HJK
Name:	2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid
Formula:	C13 H11 N5 O2
SMILES:	Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3
InChi:	InChI=1S/C13H11N5O2/c14-13-17-10(11-12(18-13)16-6-15-11)8-3-1-2-7(4-8)5-9(19)20/h1-4,6H,5H2,(H,19,20)(H3,14,15,16,17,18)
Definition date:	2018-12-10
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid

HQG

HQG
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
Formula:	C15 H24 N5 O17 P3
SMILES:	C2(C(C(C(COP(O)(=O)OP(O)(=O)OCC1C(C(C(OP(=O)(O)O)O1)O)O)O2)O)O)n3c4c(nc3)c(ncn4)N
InChi:	InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Definition date:	2018-07-16
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

9TO

9TO
Name:	N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
Formula:	C19 H16 N6 O
SMILES:	c1ncccc1c4c(c3ccnc(Nc2ccc(OC)cc2)n3)cnn4
InChi:	InChI=1S/C19H16N6O/c1-26-15-6-4-14(5-7-15)23-19-21-10-8-17(24-19)16-12-22-25-18(16)13-3-2-9-20-11-13/h2-12H,1H3,(H,22,25)(H,21,23,24)
Definition date:	2018-07-30
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine

9Z3

9Z3
Name:	N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-L-cysteine
Formula:	C12 H23 N2 O9 P S
SMILES:	C(=O)(C(C(C)(COP(O)(O)=O)C)O)NCCC(=O)NC(C(O)=O)CS
InChi:	InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1
Definition date:	2018-08-31
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-L-cysteine

9Z6

9Z6
Name:	(5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
Formula:	C15 H28 N3 O11 P S2
SMILES:	C(=O)(C(O)C(C)(COP(O)(=O)O)C)NCCC(NC(C(=O)O)CSSCC(N)C(O)=O)=O
InChi:	InChI=1S/C15H28N3O11PS2/c1-15(2,7-29-30(26,27)28)11(20)12(21)17-4-3-10(19)18-9(14(24)25)6-32-31-5-8(16)13(22)23/h8-9,11,20H,3-7,16H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)(H,24,25)(H2,26,27,28)/t8-,9-,11-/m0/s1
Definition date:	2018-08-31
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	(5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)

8O3

8O3
Name:	(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
Formula:	C14 H16 F3 N3 O2
SMILES:	C(=O)(CC(Cc1c(cc(F)c(c1)F)F)N)N2CC(NCC2)=O
InChi:	InChI=1S/C14H16F3N3O2/c15-10-6-12(17)11(16)4-8(10)3-9(18)5-14(22)20-2-1-19-13(21)7-20/h4,6,9H,1-3,5,7,18H2,(H,19,21)/t9-/m1/s1
Definition date:	2017-08-22
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-2-one

8OL

8OL
Name:	(S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazin-2-one
Formula:	C19 H26 F3 N3 O3
SMILES:	C(CC(Cc1c(cc(c(c1)F)F)F)N)(=O)N2C(C(=O)NCC2)COC(C)(C)C
InChi:	InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16+/m1/s1
Definition date:	2017-08-22
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one

8VU

8VU
Name:	(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one
Formula:	C19 H26 F3 N3 O3
SMILES:	C(CC(Cc1c(cc(c(c1)F)F)F)N)(N2C(COC(C)(C)C)C(NCC2)=O)=O
InChi:	InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
Definition date:	2017-10-10
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one

F8J

F8J
Name:	2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
Formula:	C30 H39 N7 O S
SMILES:	n1(c3cc(ccc3c(c1)CN2CCN(C)CC2)NC(=S)NCCc4cnc5ccccc45)CC(=O)NC(C)C
InChi:	InChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39)
Definition date:	2018-03-15
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide

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