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JBA

JBA
Name:	(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
Formula:	C19 H22 N2 O6 S
SMILES:	O=S(=O)(C)C(C)(CC3OC(N(c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O
InChi:	InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1
Definition date:	2018-08-28
Last modified:	2019-01-18
Release date:	2019-01-23
Identifier:	(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide

JDP

JDP
Name:	1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
Formula:	C24 H23 N5 O2
SMILES:	c5cccc(CNc3nc(n2c1cccc(C(=O)N)c1cc2C)nc4c3COCC4)c5
InChi:	InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
Definition date:	2018-09-04
Last modified:	2019-01-18
Release date:	2019-01-23
Identifier:	1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide

7KC

7KC
Name:	PF-3758309
Formula:	C25 H30 N8 O S
SMILES:	CN(C)C[CH](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
InChi:	InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
Definition date:	2016-11-04
Last modified:	2019-01-16
Release date:	2017-12-06
Identifier:	~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide

VGI

VGI
Name:	2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione
Formula:	C20 H15 Br N2 O3
SMILES:	Brc1cccc(c1)N4C(=O)c3cccc2c(ccc(c23)C4=O)NCCO
InChi:	InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
Definition date:	2009-05-05
Last modified:	2019-01-15
Identifier:	2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1H-benzo[de]isoquinoline-1,3(2H)-dione

GSI

GSI
Name:	2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide
Formula:	C22 H25 Cl F N5 O3 S2
SMILES:	Clc1sc(cc1)CCS(=O)(=O)NC4C(=O)N(c3ccc(n2ccnc2CN(C)C)cc3F)CC4
InChi:	InChI=1S/C22H25ClFN5O3S2/c1-27(2)14-21-25-9-11-28(21)15-3-5-19(17(24)13-15)29-10-7-18(22(29)30)26-34(31,32)12-8-16-4-6-20(23)33-16/h3-6,9,11,13,18,26H,7-8,10,12,14H2,1-2H3/t18-/m0/s1
Definition date:	2007-11-16
Last modified:	2019-01-15
Identifier:	2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide

YY4

YY4
Name:	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
Formula:	C30 H33 Cl2 N7 O4
SMILES:	COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccccc3)n4)C5CCN(C5)C([C@H]=CCN(C)C)=O)=O
InChi:	InChI=1S/C30H33Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h5-11,15-16,21H,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1
Definition date:	2017-02-03
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

YY5

YY5
Name:	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
Formula:	C27 H35 Cl2 N7 O4
SMILES:	COc1cc(OC)c(Cl)c(c1Cl)N2C(N(c3c(C2)cnc(NC(C)C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O
InChi:	InChI=1S/C27H35Cl2N7O4/c1-16(2)31-26-30-13-17-14-35(24-22(28)19(39-5)12-20(40-6)23(24)29)27(38)36(25(17)32-26)18-9-11-34(15-18)21(37)8-7-10-33(3)4/h7-8,12-13,16,18H,9-11,14-15H2,1-6H3,(H,30,31,32)/b8-7+/t18-/m0/s1
Definition date:	2017-02-03
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

YY6

YY6
Name:	7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
Formula:	C30 H39 Cl2 N7 O4
SMILES:	COc1cc(OC)c(Cl)c(c1Cl)N4Cc3cnc(NC2CCCCC2)nc3N(C4=O)C5CCN(C5)C([C@H]=CCN(C)C)=O
InChi:	InChI=1S/C30H39Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h8,11,15-16,20-21H,5-7,9-10,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1
Definition date:	2017-02-03
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

YY7

YY7
Name:	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
Formula:	C25 H31 Cl2 N7 O4
SMILES:	COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c3c(C2)cnc(NC)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O
InChi:	InChI=1S/C25H31Cl2N7O4/c1-28-24-29-12-15-13-33(22-20(26)17(37-4)11-18(38-5)21(22)27)25(36)34(23(15)30-24)16-8-10-32(14-16)19(35)7-6-9-31(2)3/h6-7,11-12,16H,8-10,13-14H2,1-5H3,(H,28,29,30)/b7-6+/t16-/m0/s1
Definition date:	2017-02-03
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

GAW

GAW
Name:	2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
Formula:	C30 H32 F6 N4 O
SMILES:	CN1CCN(CC1)c2cc(c(cn2)N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C
InChi:	InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
Definition date:	2018-09-11
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide

GBK

GBK
Name:	(2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine
Formula:	C19 H24 N2 O
SMILES:	COc1ccccc1CN[CH]2CCCN[CH]2c3ccccc3
InChi:	InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
Definition date:	2018-09-11
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	(2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine

GBQ

GBQ
Name:	5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
Formula:	C23 H21 F7 N4 O3
SMILES:	C[CH](O[CH]1OCCN(CC2=NC(=O)NN2)[CH]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
Definition date:	2018-09-11
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one

A1U

A1U
Name:	3,5-dimethylpyrazin-2-ol
Formula:	C6 H8 N2 O
SMILES:	c1c(C)nc(c(n1)O)C
InChi:	InChI=1S/C6H8N2O/c1-4-3-7-6(9)5(2)8-4/h3H,1-2H3,(H,7,9)
Definition date:	2018-09-13
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	3,5-dimethylpyrazin-2-ol

TNQ

TNQ
Name:	6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan
Formula:	C13 H15 N3 O5
SMILES:	NC(C(=O)O)Cc1cnc2c1ccc(c2O)NCC(=O)O
InChi:	InChI=1S/C13H15N3O5/c14-8(13(20)21)3-6-4-16-11-7(6)1-2-9(12(11)19)15-5-10(17)18/h1-2,4,8,15-16,19H,3,5,14H2,(H,17,18)(H,20,21)/t8-/m0/s1
Definition date:	2018-08-16
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan

TZ0

TZ0
Name:	1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
Formula:	C22 H22 N6 O3
SMILES:	COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O
InChi:	InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1
Definition date:	2018-11-06
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one

C8A

C8A
Name:	{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
Formula:	C14 H17 N O6 P2
SMILES:	c2(Cc1ccccc1)ccc(NC(P(O)(O)=O)P(O)(=O)O)cc2
InChi:	InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
Definition date:	2017-09-18
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)

FFN

FFN
Name:	5-(4-fluorophenyl)-2-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one
Formula:	C13 H9 F N2 O S
SMILES:	CC1=Nc2scc(c3ccc(F)cc3)c2C(=O)N1
InChi:	InChI=1S/C13H9FN2OS/c1-7-15-12(17)11-10(6-18-13(11)16-7)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,16,17)
Definition date:	2018-06-27
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	5-(4-fluorophenyl)-2-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one

FHJ

FHJ
Name:	dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
Formula:	C25 H27 N O5
SMILES:	c1cc(ccc1)NC(C32C(C(=O)OC)C(C(O2)C=C3)C(=O)OC)Cc4ccc(cc4)C
InChi:	InChI=1S/C25H27NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-22,26H,15H2,1-3H3/t19-,20+,21+,22-,25-/m1/s1
Definition date:	2018-04-02
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

EGP

EGP
Name:	N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
Formula:	C31 H39 N7 O2 S
SMILES:	n2(cc(CN1CCN(C)CC1)c3ccc(cc23)NC(NCCc4cnc5ccccc45)=S)CC(=O)N6CCOCC6
InChi:	InChI=1S/C31H39N7O2S/c1-35-10-12-36(13-11-35)20-24-21-38(22-30(39)37-14-16-40-17-15-37)29-18-25(6-7-27(24)29)34-31(41)32-9-8-23-19-33-28-5-3-2-4-26(23)28/h2-7,18-19,21,33H,8-17,20,22H2,1H3,(H2,32,34,41)
Definition date:	2018-01-10
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea

EH1

EH1
Name:	4-cyclohexylbenzoic acid
Formula:	C13 H16 O2
SMILES:	C1(CCCCC1)c2ccc(C(=O)O)cc2
InChi:	InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)
Definition date:	2018-01-10
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	4-cyclohexylbenzoic acid

EHY

EHY
Name:	N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
Formula:	C14 H15 N3 S
SMILES:	c1ccc(cc1)CCNC(Nc2cccnc2)=S
InChi:	InChI=1S/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18)
Definition date:	2018-01-11
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	N-(2-phenylethyl)-N'-pyridin-3-ylthiourea

EJD

EJD
Name:	4-(thiophen-3-yl)benzoic acid
Formula:	C11 H8 O2 S
SMILES:	c1(ccsc1)c2ccc(C(O)=O)cc2
InChi:	InChI=1S/C11H8O2S/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H,(H,12,13)
Definition date:	2018-01-13
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	4-(thiophen-3-yl)benzoic acid

EJV

EJV
Name:	4-heptylbenzoic acid
Formula:	C14 H20 O2
SMILES:	c1cc(ccc1C(O)=O)CCCCCCC
InChi:	InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
Definition date:	2018-01-15
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	4-heptylbenzoic acid

EKA

EKA
Name:	[cyclohexyl(hydroxy)amino](oxo)acetic acid
Formula:	C8 H13 N O4
SMILES:	C(C(N(C1CCCCC1)O)=O)(O)=O
InChi:	InChI=1S/C8H13NO4/c10-7(8(11)12)9(13)6-4-2-1-3-5-6/h6,13H,1-5H2,(H,11,12)
Definition date:	2018-01-16
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	[cyclohexyl(hydroxy)amino](oxo)acetic acid

EKD

EKD
Name:	(cyclohexylamino)(oxo)acetic acid
Formula:	C8 H13 N O3
SMILES:	C(C(NC1CCCCC1)=O)(O)=O
InChi:	InChI=1S/C8H13NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
Definition date:	2018-01-16
Last modified:	2019-01-11
Release date:	2019-01-16
Identifier:	(cyclohexylamino)(oxo)acetic acid

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224004

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