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9VW

9VW
Name:	1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
Formula:	C13 H19 N3 O
SMILES:	O=C(NCc1cccnc1)NC2CCCCC2
InChi:	InChI=1S/C13H19N3O/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h4-5,8-9,12H,1-3,6-7,10H2,(H2,15,16,17)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	1-cyclohexyl-3-(pyridin-3-ylmethyl)urea

9VZ

9VZ
Name:	ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
Formula:	C11 H15 N O2 S
SMILES:	CCOC(=O)[CH]1CCc2nc(C)sc2C1
InChi:	InChI=1S/C11H15NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h8H,3-6H2,1-2H3/t8-/m1/s1
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

9W2

9W2
Name:	~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide
Formula:	C11 H16 N4 O
SMILES:	CC(=O)NC1CCN(CC1)c2ncccn2
InChi:	InChI=1S/C11H16N4O/c1-9(16)14-10-3-7-15(8-4-10)11-12-5-2-6-13-11/h2,5-6,10H,3-4,7-8H2,1H3,(H,14,16)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide

9W5

9W5
Name:	5-methyl-2-(phenylmethyl)pyrazol-3-amine
Formula:	C11 H13 N3
SMILES:	Cc1cc(N)n(Cc2ccccc2)n1
InChi:	InChI=1S/C11H13N3/c1-9-7-11(12)14(13-9)8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	5-methyl-2-(phenylmethyl)pyrazol-3-amine

9W8

9W8
Name:	2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one
Formula:	C16 H20 N4 O
SMILES:	CC1=CC(=O)C(=C(C)N1)C2CCN(CC2)c3ncccn3
InChi:	InChI=1S/C16H20N4O/c1-11-10-14(21)15(12(2)19-11)13-4-8-20(9-5-13)16-17-6-3-7-18-16/h3,6-7,10,13H,4-5,8-9H2,1-2H3,(H,19,21)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one

9WB

9WB
Name:	2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one
Formula:	C13 H13 N O
SMILES:	CC1=CC(=O)C(=C(C)N1)c2ccccc2
InChi:	InChI=1S/C13H13NO/c1-9-8-12(15)13(10(2)14-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one

9WE

9WE
Name:	1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
Formula:	C16 H20 N6 O
SMILES:	O=C(NCc1cccnc1)NC2CCN(CC2)c3ncccn3
InChi:	InChI=1S/C16H20N6O/c23-16(20-12-13-3-1-6-17-11-13)21-14-4-9-22(10-5-14)15-18-7-2-8-19-15/h1-3,6-8,11,14H,4-5,9-10,12H2,(H2,20,21,23)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

9WH

9WH
Name:	5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
Formula:	C17 H16 Cl F N8 S
SMILES:	Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
InChi:	InChI=1S/C17H16ClFN8S/c1-10-7-14(20)27(24-10)9-16-22-23-17(28-16)21-15-5-6-26(25-15)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9,20H2,1H3,(H,21,23,25)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

9WK

9WK
Name:	4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
Formula:	C19 H18 Cl F N4 O
SMILES:	Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
InChi:	InChI=1S/C19H18ClFN4O/c1-12-8-18(22)25(24-12)11-13-2-4-14(5-3-13)19(26)23-10-15-6-7-16(21)9-17(15)20/h2-9H,10-11,22H2,1H3,(H,23,26)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide

RMT

RMT
Name:	(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid
Formula:	C15 H17 N2 O9 P
SMILES:	n1c(c(O)c(c(c1)COP(O)(O)=O)CN=C2C(C=C(C(O)=O)C2)C(O)=O)C
InChi:	InChI=1S/C15H17N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h2,4,10,18H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/b17-12+/t10-/m1/s1
Definition date:	2017-10-02
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid

HBF

HBF
Name:	ferrocene homobiotin derivative
Formula:	C21 H17 Fe N2 O S
SMILES:	[Fe].O=C1N[CH]2CS[CH](CCCCC=CC3C=CC=C3)[CH]2N1.[C-]4C=CC=C4
InChi:	InChI=1S/C16H17N2OS.C5.Fe/c19-16-17-13-11-20-14(15(13)18-16)10-4-2-1-3-7-12-8-5-6-9-12
Definition date:	2017-01-30
Last modified:	2018-02-09
Release date:	2018-02-14

96Q

96Q
Name:	(~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
Formula:	C35 H29 F3 N4 O3
SMILES:	Nc1ccc(C=CC(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
InChi:	InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)/b12-2+
Definition date:	2017-04-26
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	(~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

9HN

9HN
Name:	~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
Formula:	C27 H29 Cl N4 O3
SMILES:	COc1ccc2n3c(C)nnc3[CH](N=C(c4ccc(Cl)cc4)c2c1)[CH](CC=C)C(=O)OC(C)(C)C
InChi:	InChI=1S/C27H29ClN4O3/c1-7-8-20(26(33)35-27(3,4)5)24-25-31-30-16(2)32(25)22-14-13-19(34-6)15-21(22)23(29-24)17-9-11-18(28)12-10-17/h7,9-15,20,24H,1,8H2,2-6H3/t20-,24+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate

9HQ

9HQ
Name:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
Formula:	C23 H24 Cl N5 O2
SMILES:	CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
InChi:	InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-12-17(31-4)10-11-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide

9HT

9HT
Name:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide
Formula:	C24 H26 Cl N5 O2
SMILES:	CCNC(=O)[CH](CC)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:	InChI=1S/C24H26ClN5O2/c1-5-18(24(31)26-6-2)22-23-29-28-14(3)30(23)20-12-11-17(32-4)13-19(20)21(27-22)15-7-9-16(25)10-8-15/h7-13,18,22H,5-6H2,1-4H3,(H,26,31)/t18-,22+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide

9HW

9HW
Name:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
Formula:	C23 H24 Cl N5 O2
SMILES:	CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:	InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-11-10-17(31-4)12-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide

9HZ

9HZ
Name:	methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
Formula:	C24 H23 Cl N4 O3
SMILES:	COC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:	InChI=1S/C24H23ClN4O3/c1-5-6-18(24(30)32-4)22-23-28-27-14(2)29(23)20-12-11-17(31-3)13-19(20)21(26-22)15-7-9-16(25)10-8-15/h5,7-13,18,22H,1,6H2,2-4H3/t18-,22+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate

9J2

9J2
Name:	methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
Formula:	C22 H21 Cl N4 O3
SMILES:	COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
InChi:	InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-11-16(29-3)9-10-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

9J5

9J5
Name:	methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
Formula:	C23 H23 Cl N4 O3
SMILES:	CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14)C(=O)OC
InChi:	InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-12-16(30-3)10-11-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate

9J8

9J8
Name:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide
Formula:	C25 H26 Cl N5 O2
SMILES:	CCNC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:	InChI=1S/C25H26ClN5O2/c1-5-7-19(25(32)27-6-2)23-24-30-29-15(3)31(24)21-13-12-18(33-4)14-20(21)22(28-23)16-8-10-17(26)11-9-16/h5,8-14,19,23H,1,6-7H2,2-4H3,(H,27,32)/t19-,23+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide

9JB

9JB
Name:	3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol
Formula:	C14 H30 O7
SMILES:	C[CH](O)COC[C](CO)(COC[CH](C)O)COC[CH](C)O
InChi:	InChI=1S/C14H30O7/c1-11(16)4-19-8-14(7-15,9-20-5-12(2)17)10-21-6-13(3)18/h11-13,15-18H,4-10H2,1-3H3/t11-,12-,13+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol

CJJ

CJJ
Name:	5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide
Formula:	C14 H13 Cl N6 O2 S2
SMILES:	c4(c3ncc(c(Nc1cc(nn1)C2CC2)n3)Cl)ccc(s4)S(=O)(=O)N
InChi:	InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21)
Definition date:	2017-09-26
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide

KFK

KFK
Name:	1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Formula:	C25 H29 F2 N5 O
SMILES:	Fc1c(F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc4c(C)nn(C)c4C
InChi:	InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3
Definition date:	2017-01-12
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	1-(5-{3,4-difluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine

BKY

BKY
Name:	4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid
Formula:	C24 H16 O5
SMILES:	c1(ccc(cc1)COc2c(cccc2)C=C4/C(c3c(cccc3)C4=O)=O)C(O)=O
InChi:	InChI=1S/C24H16O5/c25-22-18-6-2-3-7-19(18)23(26)20(22)13-17-5-1-4-8-21(17)29-14-15-9-11-16(12-10-15)24(27)28/h1-13H,14H2,(H,27,28)
Definition date:	2017-08-14
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid

8ET

8ET
Name:	~{N}-quinolin-5-ylpyridine-3-carboxamide
Formula:	C15 H11 N3 O
SMILES:	O=C(Nc1cccc2ncccc12)c3cccnc3
InChi:	InChI=1S/C15H11N3O/c19-15(11-4-2-8-16-10-11)18-14-7-1-6-13-12(14)5-3-9-17-13/h1-10H,(H,18,19)
Definition date:	2017-02-01
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	~{N}-quinolin-5-ylpyridine-3-carboxamide

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