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57H

57H
Name:	prop-2-en-1-ylphosphonic acid
Formula:	C3 H7 O3 P
SMILES:	P(O)(O)(=O)CC=C
InChi:	InChI=1S/C3H7O3P/c1-2-3-7(4,5)6/h2H,1,3H2,(H2,4,5,6)
Definition date:	2015-08-07
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	prop-2-en-1-ylphosphonic acid

BBN

BBN
Name:	1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide
Formula:	C8 H8 B N3 O2
SMILES:	B2(c1c(cccc1)C=NN2C(N)=O)O
InChi:	InChI=1S/C8H8BN3O2/c10-8(13)12-9(14)7-4-2-1-3-6(7)5-11-12/h1-5,14H,(H2,10,13)
Definition date:	2015-07-09
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide

3UE

3UE
Name:	[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone
Formula:	C25 H25 N3 O3
SMILES:	[O-][N+](=O)c1ccc(cc1C)C(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4
InChi:	InChI=1S/C25H25N3O3/c1-19-18-22(12-13-23(19)28(30)31)25(29)27-16-14-26(15-17-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3
Definition date:	2014-11-03
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone

CJ3

CJ3
Name:	1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
Formula:	C8 H8 B N3 O S
SMILES:	B2(O)c1ccccc1C=NN2C(=S)N
InChi:	InChI=1S/C8H8BN3OS/c10-8(14)12-9(13)7-4-2-1-3-6(7)5-11-12/h1-5,13H,(H2,10,14)
Definition date:	2015-07-09
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide

BL8

BL8
Name:	3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Formula:	C33 H36 N4 O6
SMILES:	C[CH]1[CH](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
InChi:	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19-20,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-/t19-,20-/m1/s1
Definition date:	2015-03-16
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

5JM

5JM
Name:	4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
Formula:	C26 H21 Cl N6 O4
SMILES:	N(c1ccc(C(O)=O)cc1)C(C(NC([C@H]=[C@H]c2cc(Cl)ccc2n3nnnc3)=O)Cc4ccccc4)=O
InChi:	InChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1
Definition date:	2015-10-02
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid

5L6

5L6
Name:	N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine
Formula:	C17 H25 N3 O
SMILES:	c1cc(ccc1OC(C)C)c2c(cnc2)CN(CCN)C
InChi:	InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
Definition date:	2015-10-16
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine

VT1

VT1
Name:	(R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol
Formula:	C23 H16 F7 N5 O2
SMILES:	FC(F)(F)COc1ccc(cc1)c2ccc(nc2)C(F)(F)C(O)(c3ccc(F)cc3F)Cn4nnnc4
InChi:	InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1
Definition date:	2015-02-26
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol

3YO

3YO
Name:	N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide
Formula:	C27 H24 F N7 O2 S
SMILES:	O=C3C(Nc1nn2c(c1)CN(C)CC2)=CC(=NN3)c4c(c(c(F)cc4)NC(=O)c6sc5ccccc5c6)C
InChi:	InChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)
Definition date:	2014-12-10
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide

54L

54L
Name:	pent-4-ynoic acid
Formula:	C5 H6 O2
SMILES:	C(CCC#C)(=O)O
InChi:	InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)
Definition date:	2015-07-23
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	pent-4-ynoic acid

NVX

NVX
Name:	7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
Formula:	C19 H16 Cl N3 O2
SMILES:	Clc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:	InChI=1S/C19H16ClN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
Definition date:	2015-04-07
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

4Y1

4Y1
Name:	6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine
Formula:	C18 H20 Cl N5 O S
SMILES:	c1(nc(nc(Cl)c1C)OCCc2ncccc2)NCc3c(nc(C)s3)C
InChi:	InChI=1S/C18H20ClN5OS/c1-11-16(19)23-18(25-9-7-14-6-4-5-8-20-14)24-17(11)21-10-15-12(2)22-13(3)26-15/h4-6,8H,7,9-10H2,1-3H3,(H,21,23,24)
Definition date:	2015-06-18
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine

5N3

5N3
Name:	~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
Formula:	C18 H16 Cl N7 O
SMILES:	CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(nc12)c5c[nH]nc5
InChi:	InChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
Definition date:	2015-10-26
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine

5N4

5N4
Name:	~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
Formula:	C19 H19 N7 O
SMILES:	Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2
InChi:	InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)
Definition date:	2015-10-26
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine

5RC

5RC
Name:	~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
Formula:	C20 H20 F5 N5 O S
SMILES:	CCc1sc(cc1c2cnn3cc(cnc23)C(F)(F)F)C(=O)N[CH]4[CH](N)CCCC4(F)F
InChi:	InChI=1S/C20H20F5N5OS/c1-2-14-11(12-8-28-30-9-10(20(23,24)25)7-27-17(12)30)6-15(32-14)18(31)29-16-13(26)4-3-5-19(16,21)22/h6-9,13,16H,2-5,26H2,1H3,(H,29,31)/t13-,16-/m1/s1
Definition date:	2015-11-17
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

4L7

4L7
Name:	7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one
Formula:	C17 H14 Br N3 O2 S
SMILES:	C(=O)(C1C(CNC1)c3cc2N=CNC(=O)c2cc3)c4ccc(Br)s4
InChi:	InChI=1S/C17H14BrN3O2S/c18-15-4-3-14(24-15)16(22)12-7-19-6-11(12)9-1-2-10-13(5-9)20-8-21-17(10)23/h1-5,8,11-12,19H,6-7H2,(H,20,21,23)/t11-,12+/m1/s1
Definition date:	2015-04-08
Last modified:	2015-11-27
Release date:	2015-12-02
Identifier:	7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one

PBK

PBK
Name:	5'-O-[(R)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
Formula:	C22 H36 N5 O8 P
SMILES:	P(OC(=O)CCCCCCCCCCC)(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(O)C3O
InChi:	InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
Definition date:	2010-11-08
Last modified:	2015-11-25
Identifier:	5'-O-[(R)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine

VYI

VYI
Name:	N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE
Formula:	C21 H18 F2 N2 O3 S
SMILES:	Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccccc4F)c3C2
InChi:	InChI=1S/C21H18F2N2O3S/c22-15-8-10-16(11-9-15)29(26,27)25-12-13-28-21-7-3-6-19(17(21)14-25)24-20-5-2-1-4-18(20)23/h1-11,24H,12-14H2
Definition date:	2015-09-16
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-6-amine

XFA

XFA
Name:	2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
Formula:	C28 H31 Cl2 N5 O3
SMILES:	c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC)CC(N(N3Cc4c(C3)cccc4)C)=O
InChi:	InChI=1S/C28H31Cl2N5O3/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36)
Definition date:	2015-04-01
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide

UW4

UW4
Name:	5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide
Formula:	C21 H25 N5 O2
SMILES:	O=C(c1c(n(C(C)(C)C)nc1c3ccc2nc(ccc2c3)OC4CCC4)N)N
InChi:	InChI=1S/C21H25N5O2/c1-21(2,3)26-19(22)17(20(23)27)18(25-26)13-7-9-15-12(11-13)8-10-16(24-15)28-14-5-4-6-14/h7-11,14H,4-6,22H2,1-3H3,(H2,23,27)
Definition date:	2015-03-09
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide

76E

76E
Name:	2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE
Formula:	C23 H17 Cl F4 N2 O4 S
SMILES:	Fc1cccc(Cl)c1C(=O)Nc2ccc3OCCN(Cc3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F
InChi:	InChI=1S/C23H17ClF4N2O4S/c24-18-5-2-6-19(25)21(18)22(31)29-16-7-8-20-14(11-16)13-30(9-10-34-20)35(32,33)17-4-1-3-15(12-17)23(26,27)28/h1-8,11-12H,9-10,13H2,(H,29,31)
Definition date:	2015-09-16
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	2-chloranyl-6-fluoranyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzamide

57U

57U
Name:	1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea
Formula:	C11 H14 N4 O2 S
SMILES:	c2(sc(c1cccn1)c(CO)n2)NC(=O)NCC
InChi:	InChI=1S/C11H14N4O2S/c1-2-12-10(17)15-11-14-8(6-16)9(18-11)7-4-3-5-13-7/h3-5,13,16H,2,6H2,1H3,(H2,12,14,15,17)
Definition date:	2015-08-13
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea

57V

57V
Name:	1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea
Formula:	C17 H17 N5 O S
SMILES:	O=C(NCC)Nc2sc(c(C=Cc1cccnc1)n2)c3nccc3
InChi:	InChI=1S/C17H17N5OS/c1-2-19-16(23)22-17-21-14(8-7-12-5-3-9-18-11-12)15(24-17)13-6-4-10-20-13/h3-11,20H,2H2,1H3,(H2,19,21,22,23)/b8-7+
Definition date:	2015-08-13
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea

57W

57W
Name:	1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
Formula:	C20 H18 N6 O
SMILES:	O=C(NCC)Nc3c2ncc(c1cnccc1)cc2n(c3)c4ncccc4
InChi:	InChI=1S/C20H18N6O/c1-2-22-20(27)25-16-13-26(18-7-3-4-9-23-18)17-10-15(12-24-19(16)17)14-6-5-8-21-11-14/h3-13H,2H2,1H3,(H2,22,25,27)
Definition date:	2015-08-14
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea

58D

58D
Name:	(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
Formula:	C18 H18 N2 O3
SMILES:	C2(N(C(Cc1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
InChi:	InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1
Definition date:	2015-08-20
Last modified:	2015-11-20
Release date:	2015-11-25
Identifier:	(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

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