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G7V

G7V
Name:	4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
Formula:	C22 H21 N5 O
SMILES:	c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4
InChi:	InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1
Definition date:	2018-05-14
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile

K8D

K8D
Name:	4-(methylamino)benzene-1,2-dicarboxylic acid
Formula:	C9 H9 N O4
SMILES:	c1(cc(NC)ccc1C(O)=O)C(O)=O
InChi:	InChI=1S/C9H9NO4/c1-10-5-2-3-6(8(11)12)7(4-5)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)
Definition date:	2018-11-08
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	4-(methylamino)benzene-1,2-dicarboxylic acid

K8G

K8G
Name:	4-nitrobenzene-1,2-dicarboxylic acid
Formula:	C8 H5 N O6
SMILES:	C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O
InChi:	InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
Definition date:	2018-11-08
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	4-nitrobenzene-1,2-dicarboxylic acid

KB4

KB4
Name:	4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C16 H12 Cl N5 O2
SMILES:	n4c1cccnc1c(N2c3c(NC(=O)C2)cc(OC)cc3)nc4Cl
InChi:	InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-14-10(3-2-6-18-14)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)
Definition date:	2018-11-19
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

KHS

KHS
Name:	N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
Formula:	C18 H18 Cl F3 N2 O3 S2
SMILES:	Clc1ccccc1SCCNC(=O)C(C)(C)S(=O)(=O)c2ccc(cn2)C(F)(F)F
InChi:	InChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-9-10-28-14-6-4-3-5-13(14)19)29(26,27)15-8-7-12(11-24-15)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,25)
Definition date:	2018-12-07
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide

M8Z

M8Z
Name:	2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
Formula:	C24 H30 N8 O
SMILES:	CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N
InChi:	InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1
Definition date:	2019-10-08
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide

M92

M92
Name:	2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide
Formula:	C21 H31 N7 O
SMILES:	CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1)C(C)C
InChi:	InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
Definition date:	2019-10-08
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide

KS8

KS8
Name:	fosinoprilat
Formula:	C23 H34 N O5 P
SMILES:	OC(=O)[CH]1C[CH](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3
InChi:	InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1
Definition date:	2019-06-19
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	(2~{S},4~{S})-4-cyclohexyl-1-[2-[oxidanyl(4-phenylbutyl)phosphoryl]ethanoyl]pyrrolidine-2-carboxylic acid

KSN

KSN
Name:	(2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
Formula:	C10 H16 N2 O7
SMILES:	N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1
Definition date:	2019-06-20
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	(2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

M4J

M4J
Name:	N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
Formula:	C26 H19 F3 N4 O
SMILES:	c5cc4c3c(cc(c2n(c1ccc(NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5
InChi:	InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
Definition date:	2019-03-22
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide

DN9

DN9
Name:	(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
Formula:	C16 H24 N3 O11 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(CNCCNC(=O)C[C](O)(CC(O)=O)C(O)=O)c1O
InChi:	InChI=1S/C16H24N3O11P/c1-9-14(23)11(10(6-19-9)8-30-31(27,28)29)7-17-2-3-18-12(20)4-16(26,15(24)25)5-13(21)22/h6,17,23,26H,2-5,7-8H2,1H3,(H,18,20)(H,21,22)(H,24,25)(H2,27,28,29)/t16-/m0/s1
Definition date:	2019-08-16
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid

OKM

OKM
Name:	4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol
Formula:	C8 H15 N5 O
SMILES:	CC(Nc1nc(nc(NCC)n1)O)C
InChi:	InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
Definition date:	2019-06-26
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol

Q5D

Q5D
Name:	4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
Formula:	C16 H14 N2 O S
SMILES:	c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N
InChi:	InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2
Definition date:	2019-09-23
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide

Q5G

Q5G
Name:	3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
Formula:	C14 H16 N2 O5 S
SMILES:	C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O
InChi:	InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1
Definition date:	2019-09-23
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid

Q5M

Q5M
Name:	4-(naphthalen-1-yl)-4-oxobutanoic acid
Formula:	C14 H12 O3
SMILES:	c1(C(CCC(O)=O)=O)cccc2c1cccc2
InChi:	InChI=1S/C14H12O3/c15-13(8-9-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,17)
Definition date:	2019-09-23
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	4-(naphthalen-1-yl)-4-oxobutanoic acid

NJS

NJS
Name:	Itaconyl coenzyme A
Formula:	C26 H42 N7 O19 P3 S
SMILES:	C/C(C(=O)O)=C/C(=O)SCCNC(O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
InChi:	InChI=1S/C26H42N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14-15,18-20,24,28,34,36-37H,4-7,9-10H2,1-3H3,(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8-/t14-,15+,18-,19-,20+,24-/m1/s1
Definition date:	2019-05-14
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	5'-O-[(S)-{[(S)-[(3R)-4-({(3S)-3-[(2-{[(2Z)-3-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-hydroxypropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)

PJM

PJM
Name:	N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
Formula:	C36 H23 Cl F3 N7 O2
SMILES:	c1(ncncc1F)c2cc(F)cc(c2)c3oc(nn3)c4ccc(cc4)C(=O)NC(Cn5ccnc5)c6c(Cl)cc(cc6)c7ccc(F)cc7
InChi:	InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1
Definition date:	2019-08-09
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide

D8C

D8C
Name:	N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
Formula:	C26 H29 Cl N4 O5 S
SMILES:	CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C
InChi:	InChI=1S/C26H29ClN4O5S/c1-16-23(30-12-10-29(2)11-13-30)7-5-19-18-8-9-31(15-20(18)26(33)36-24(16)19)25(32)17-4-6-22(21(27)14-17)28-37(3,34)35/h4-7,14,28H,8-13,15H2,1-3H3
Definition date:	2019-07-17
Last modified:	2019-11-08
Release date:	2019-11-13
Identifier:	~{N}-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide

L6P

L6P
Name:	1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid
Formula:	C19 H22 N2 O3
SMILES:	c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3
InChi:	InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24)
Definition date:	2019-02-07
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid

L8S

L8S
Name:	9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
Formula:	C10 H15 N4 O14 P3 S
SMILES:	N2C(Nc1n(cnc1C2=O)C3C(O)C(O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)O3)=O
InChi:	InChI=1S/C10H15N4O14P3S/c15-5-3(1-25-29(19,20)27-30(21,22)28-31(23,24)32)26-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H2,12,13,17,18)/t3-,5-,6+,9+/m0/s1
Definition date:	2019-02-14
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione

XCI

XCI
Name:	[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid
Formula:	C10 H15 N2 O6 P Se
SMILES:	CC1=CN([CH]2C[CH](O)[CH](C[Se]P(O)O)O2)C(=O)NC1=O
InChi:	InChI=1S/C10H15N2O6PSe/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-20-19(16)17/h3,6-8,13,16-17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1
Definition date:	2019-07-05
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid

YF7

YF7
Name:	[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
Formula:	C21 H18 Cl F N3 O3 P S
SMILES:	c1c(Cl)c(C)ccc1c2sc3c(c2)c(ncn3)NC(Cc4cccc(c4)F)P(O)(O)=O
InChi:	InChI=1S/C21H18ClFN3O3PS/c1-12-5-6-14(9-17(12)22)18-10-16-20(24-11-25-21(16)31-18)26-19(30(27,28)29)8-13-3-2-4-15(23)7-13/h2-7,9-11,19H,8H2,1H3,(H,24,25,26)(H2,27,28,29)/t19-/m0/s1
Definition date:	2018-11-29
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid

JWK

JWK
Name:	2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
Formula:	C16 H15 F N4 O
SMILES:	CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3
InChi:	InChI=1S/C16H15FN4O/c1-16(2,22)11-8-20-15(18)14-10(11)3-4-12(21-14)9-5-6-19-13(17)7-9/h3-8,22H,1-2H3,(H2,18,20)
Definition date:	2019-04-05
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol

K4Y

K4Y
Name:	4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
Formula:	C11 H12 N4 O3 S
SMILES:	COc2ncnc(NS(c1ccc(cc1)N)(=O)=O)c2
InChi:	InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)
Definition date:	2018-10-30
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide

K7D

K7D
Name:	4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
Formula:	C16 H11 N O3
SMILES:	c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3
InChi:	InChI=1S/C16H11NO3/c18-15-12-8-4-7-11(10-5-2-1-3-6-10)14(12)17-9-13(15)16(19)20/h1-9H,(H,17,18)(H,19,20)
Definition date:	2018-11-05
Last modified:	2019-11-01
Release date:	2019-11-06
Identifier:	4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid

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