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AEV

AEV
Name:	2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one
Formula:	C19 H12 Cl2 N4 O3
SMILES:	c1c2c(ccc1)C(OC2=O)C3=C(C)NN(C3=O)c5nc4c(c(c(cc4)Cl)Cl)n5
InChi:	InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,24H,1H3,(H,22,23)/t16-/m1/s1
Definition date:	2017-07-13
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one

DVH

DVH
Name:	(1S,2S,4R)-4-ethenylcyclohexane-1,2-diol
Formula:	C8 H14 O2
SMILES:	C1(CCC(C=C)CC1O)O
InChi:	InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7+,8+/m1/s1
Definition date:	2016-11-11
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(1S,2S,4R)-4-ethenylcyclohexane-1,2-diol

LPI

LPI
Name:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-methionine
Formula:	C13 H21 N2 O7 P S
SMILES:	O=P(O)(O)OCc1cnc(c(c1CNC(CCSC)C(O)=O)O)C
InChi:	InChI=1S/C13H21N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
Definition date:	2016-11-21
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-methionine

OOQ

OOQ
Name:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate
Formula:	C30 H35 N5 O3
SMILES:	CC(C)C[CH]([NH2+][CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C([O-])=O
InChi:	InChI=1S/C30H35N5O3/c1-19(2)16-26(30(36)37)34-21-10-12-22(13-11-21)35-17-25(27-28(31)32-18-33-29(27)35)20-8-14-24(15-9-20)38-23-6-4-3-5-7-23/h3-9,14-15,17-19,21-22,26,34H,10-13,16H2,1-2H3,(H,36,37)(H2,31,32,33)/t21-,22+,26-/m0/s1
Definition date:	2016-10-06
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate

7A6

7A6
Name:	(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol
Formula:	C14 H21 N5 O2 S
SMILES:	OC1C(CSCCC)NC(C1O)c3c2ncnc(c2nc3)N
InChi:	InChI=1S/C14H21N5O2S/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18)/t8-,10+,12-,13+/m1/s1
Definition date:	2016-09-20
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol

7AJ

7AJ
Name:	4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine
Formula:	C24 H28 Cl N5 O2
SMILES:	C1N(CCN(C1)C)CCn2cc(c3c2cc(c(c3)OC)OC)c5cc4c(nccc4Cl)n5
InChi:	InChI=1S/C24H28ClN5O2/c1-28-6-8-29(9-7-28)10-11-30-15-18(16-13-22(31-2)23(32-3)14-21(16)30)20-12-17-19(25)4-5-26-24(17)27-20/h4-5,12-15H,6-11H2,1-3H3,(H,26,27)
Definition date:	2016-09-22
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine

7AU

7AU
Name:	(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
Formula:	C25 H25 Cl N4 O
SMILES:	C1CNCCN1c2ccc(cc2)c4n(C)c3c(c(ccn3)Cl)c4c5ccc(cc5)CO
InChi:	InChI=1S/C25H25ClN4O/c1-29-24(19-6-8-20(9-7-19)30-14-12-27-13-15-30)22(18-4-2-17(16-31)3-5-18)23-21(26)10-11-28-25(23)29/h2-11,27,31H,12-16H2,1H3
Definition date:	2016-09-26
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol

7EX

7EX
Name:	(1R,6S)-7-oxabicyclo[4.1.0]heptane
Formula:	C6 H10 O
SMILES:	C12CCCCC1O2
InChi:	InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2/t5-,6+
Definition date:	2016-10-17
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(1R,6S)-7-oxabicyclo[4.1.0]heptane

7F2

7F2
Name:	(2R)-octane-1,2-diol
Formula:	C8 H18 O2
SMILES:	CCCCCCC(CO)O
InChi:	InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1
Definition date:	2016-10-17
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(2R)-octane-1,2-diol

7FT

7FT
Name:	4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
Formula:	C22 H22 Cl N5 O
SMILES:	COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C
InChi:	InChI=1S/C22H22ClN5O/c1-13-10-25-17(14(2)19(13)29-3)12-28-11-16(9-15-7-5-4-6-8-15)18-20(23)26-22(24)27-21(18)28/h4-8,10-11H,9,12H2,1-3H3,(H2,24,26,27)
Definition date:	2016-10-19
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

7GK

7GK
Name:	2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
Formula:	C18 H17 N5
SMILES:	C1N(CCNC1)c2ccc(cc2)c4cc3c(nccc3C#N)n4
InChi:	InChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22)
Definition date:	2016-10-20
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

7HW

7HW
Name:	(4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
Formula:	C22 H34 O4
SMILES:	CCC(C(O)C[C@H]=CC/C=CC[C@H]=[C@H]C[C@H]=[C@H]C[C@H]=CCCC(=O)O)O
InChi:	InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7?,10-8-,15-13-,16-14-/t20-,21-/m1/s1
Definition date:	2016-10-30
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

7LE

7LE
Name:	(5Z,8Z,11Z,14R,15R,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid
Formula:	C20 H32 O4
SMILES:	[C@H](CC=C/CC(O)C(CC=[C@H]CC)O)=[C@H]C[C@H]=CCCCC(=O)O
InChi:	InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4?,9-7-,12-3-,13-10-/t18-,19-/m1/s1
Definition date:	2016-11-10
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(5Z,8Z,11Z,14R,15R,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid

7LK

7LK
Name:	1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
Formula:	C19 H19 N5
SMILES:	c1cnc2c(c1C#N)cc(n2C)c3ccc(cc3)N4CCNCC4
InChi:	InChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3
Definition date:	2016-11-11
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

7MS

7MS
Name:	(5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid
Formula:	C20 H32 O4
SMILES:	CCC(O)C(O)C[C@H]=CC[C@H]=[C@H]C[C@H]=[C@H]C/C=CCCCC(O)=O
InChi:	InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12-/t18-,19-/m1/s1
Definition date:	2016-11-16
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid

AVH

AVH
Name:	(1R,2R,4R)-4-ethenylcyclohexane-1,2-diol
Formula:	C8 H14 O2
SMILES:	C1(CCC(C=C)CC1O)O
InChi:	InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7?,8-/m1/s1
Definition date:	2016-11-11
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(1R,2R,4R)-4-ethenylcyclohexane-1,2-diol

8MD

8MD
Name:	(1S,2S,4S)-4-ethenylcyclohexane-1,2-diol
Formula:	C8 H14 O2
SMILES:	C1(CCC(C=C)CC1O)O
InChi:	InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7+,8-/m0/s1
Definition date:	2017-02-17
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(1S,2S,4S)-4-ethenylcyclohexane-1,2-diol

RRK

RRK
Name:	(1R,2R)-1,2-diphenylethane-1,2-diamine
Formula:	C14 H16 N2
SMILES:	C(C(c1ccccc1)N)(c2ccccc2)N
InChi:	InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/m1/s1
Definition date:	2015-08-21
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(1R,2R)-1,2-diphenylethane-1,2-diamine

9TQ

9TQ
Name:	5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid
Formula:	C29 H30 N2 O11 S
SMILES:	OC[CH]1O[CH](OCCNC(=S)Nc2ccc([CH]3C4=C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C29H30N2O11S/c32-12-22-24(35)25(36)26(37)28(42-22)40-8-7-30-29(43)31-13-1-4-16(19(9-13)27(38)39)23-17-5-2-14(33)10-20(17)41-21-11-15(34)3-6-18(21)23/h1-6,9-10,22-26,28,32-33,35-37H,7-8,11-12H2,(H,38,39)(H2,30,31,43)/t22-,23?,24+,25+,26-,28+/m1/s1
Definition date:	2017-07-11
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid

B74

B74
Name:	(3-methylphenyl)methanol
Formula:	C8 H10 O
SMILES:	C(O)c1cc(ccc1)C
InChi:	InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
Definition date:	2017-08-02
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(3-methylphenyl)methanol

TJ3

TJ3
Name:	5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
Formula:	C17 H15 Cl N6 O
SMILES:	Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc4NC(=O)Cc4c3)n2
InChi:	InChI=1S/C17H15ClN6O/c1-9-5-10(2)24(23-9)17-19-8-13(18)16(22-17)20-12-3-4-14-11(6-12)7-15(25)21-14/h3-6,8H,7H2,1-2H3,(H,21,25)(H,19,20,22)
Definition date:	2017-01-18
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

U52

U52
Name:	2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide
Formula:	C24 H29 Cl N6 O3
SMILES:	CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[CH](C)C[CH](C)C4)ccc2N(C)C1=O
InChi:	InChI=1S/C24H29ClN6O3/c1-14-7-15(2)12-31(11-14)24-27-10-18(25)22(29-24)28-17-5-6-19-16(8-17)9-20(23(33)30(19)4)34-13-21(32)26-3/h5-6,8-10,14-15H,7,11-13H2,1-4H3,(H,26,32)(H,27,28,29)/t14-,15+
Definition date:	2017-01-18
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide

CJY

CJY
Name:	3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
Formula:	C22 H19 N O3
SMILES:	c1cc4c(cc1)c(CCCOc3c2ccccc2ccc3)c(C(=O)O)n4
InChi:	InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
Definition date:	2017-09-27
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid

CN7

CN7
Name:	7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
Formula:	C35 H36 N2 O4
SMILES:	c1ccc(c(c1)C)c2c5c(ccc2)c(CCCOc4cccc3ccccc34)c(C(O)=O)n5CCN6CCOCC6
InChi:	InChI=1S/C35H36N2O4/c1-25-9-2-4-12-27(25)29-14-7-15-30-31(16-8-22-41-32-17-6-11-26-10-3-5-13-28(26)32)34(35(38)39)37(33(29)30)19-18-36-20-23-40-24-21-36/h2-7,9-15,17H,8,16,18-24H2,1H3,(H,38,39)
Definition date:	2017-09-28
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid

8TL

8TL
Name:	propan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
Formula:	C20 H35 N3 O5 S
SMILES:	CC[CH]1ON([CH]2CN(CCC(C)C)C(=O)[CH](CCSC)N2C1=O)C(=O)OC(C)C
InChi:	InChI=1S/C20H35N3O5S/c1-7-16-19(25)22-15(9-11-29-6)18(24)21(10-8-13(2)3)12-17(22)23(28-16)20(26)27-14(4)5/h13-17H,7-12H2,1-6H3/t15-,16+,17-/m0/s1
Definition date:	2017-09-14
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	propan-2-yl (3~{R},6~{S},9~{a}~{S})-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9~{a}-dihydro-6~{H}-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

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224004

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