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9ON

9ON
Name:	(2~{S})-2-methylpentanedioic acid
Formula:	C6 H10 O4
SMILES:	C[CH](CCC(O)=O)C(O)=O
InChi:	InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
Definition date:	2017-06-19
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(2~{S})-2-methylpentanedioic acid

9PI

9PI
Name:	bis[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
Formula:	H11 O28 P9
SMILES:	O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/H11O28P9/c1-29(2,3)21-31(7,8)23-33(11,12)25-35(15,16)27-37(19,20)28-36(17,18)26-34(13,14)24-32(9,10)22-30(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,1,2,3)(H2,4,5,6)
Definition date:	2016-07-26
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	bis[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate

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

9YS

9YS
Name:	6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide
Formula:	C23 H23 N5 O2 S
SMILES:	C(Cc1ccccc1)(CO)Nc2c(cnc(c2)Nc3cc4scnc4cc3)C(=O)NC
InChi:	InChI=1S/C23H23N5O2S/c1-24-23(30)18-12-25-22(28-16-7-8-19-21(10-16)31-14-26-19)11-20(18)27-17(13-29)9-15-5-3-2-4-6-15/h2-8,10-12,14,17,29H,9,13H2,1H3,(H,24,30)(H2,25,27,28)/t17-/m0/s1
Definition date:	2017-06-27
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide

9YV

9YV
Name:	4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide
Formula:	C26 H30 N6 O2
SMILES:	c2(C(=O)NC1CCN(CC1)C)ccc(cc2)Nc3ncc(c(c3)NCc4ccccc4)C(=O)N
InChi:	InChI=1S/C26H30N6O2/c1-32-13-11-21(12-14-32)31-26(34)19-7-9-20(10-8-19)30-24-15-23(22(17-29-24)25(27)33)28-16-18-5-3-2-4-6-18/h2-10,15,17,21H,11-14,16H2,1H3,(H2,27,33)(H,31,34)(H2,28,29,30)
Definition date:	2017-06-27
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide

9YY

9YY
Name:	4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide
Formula:	C21 H19 N5 O2
SMILES:	c1(ccccc1)CNc2c(cnc(c2)Nc4cc3CC(=O)Nc3cc4)C(=O)N
InChi:	InChI=1S/C21H19N5O2/c22-21(28)16-12-24-19(10-18(16)23-11-13-4-2-1-3-5-13)25-15-6-7-17-14(8-15)9-20(27)26-17/h1-8,10,12H,9,11H2,(H2,22,28)(H,26,27)(H2,23,24,25)
Definition date:	2017-06-27
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide

A8Z

A8Z
Name:	Tetrahydrodeoxycorticosterone
Formula:	C21 H34 O3
SMILES:	C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C)CC[CH]23
InChi:	InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
Definition date:	2017-08-17
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	1-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanone

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

CGJ

CGJ
Name:	1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
Formula:	C11 H11 N3 O
SMILES:	C2OCc1nnc(n1c3c2cccc3)C
InChi:	InChI=1S/C11H11N3O/c1-8-12-13-11-7-15-6-9-4-2-3-5-10(9)14(8)11/h2-5H,6-7H2,1H3
Definition date:	2017-08-31
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

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

RSK

RSK
Name:	(1S,2R)-1,2-diphenylethane-1,2-diamine
Formula:	C14 H16 N2
SMILES:	N[CH]([CH](N)c1ccccc1)c2ccccc2
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+
Definition date:	2015-09-03
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(1S,2R)-1,2-diphenylethane-1,2-diamine

RUD

RUD
Name:	[ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2
Formula:	C16 H24 Cl2 N3 O2 P Ru
SMILES:	[Ru](P13CN2CN(C1)CN(C2)C3)(Cl)Cl.c1(C)ccc(cc1)CCC(=O)O
InChi:	InChI=1S/C10H12O2.C6H12N3P.2ClH.Ru/c1-8-2-4-9(5-3-8)6-7-10(11)12
Definition date:	2015-08-21
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	3-(4-methylphenyl)propanoic acid - dichloro(1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-yl)ruthenium (1:1)

BVH

BVH
Name:	(1R,2R,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:	2016-11-11
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(1R,2R,4S)-4-ethenylcyclohexane-1,2-diol

SSK

SSK
Name:	(1S,2S)-1,2-diphenylethane-1,2-diamine
Formula:	C14 H16 N2
SMILES:	NC(C(N)c1ccccc1)c2ccccc2
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-/m0/s1
Definition date:	2015-09-03
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(1S,2S)-1,2-diphenylethane-1,2-diamine

8W2

8W2
Name:	2-[3-[[4,6-bis(chloranyl)-1~{H}-indol-2-yl]methylamino]propylamino]-3~{H}-quinazolin-4-one
Formula:	C20 H19 Cl2 N5 O
SMILES:	Clc1cc(Cl)c2cc(CNCCCNC3=Nc4ccccc4C(=O)N3)[nH]c2c1
InChi:	InChI=1S/C20H19Cl2N5O/c21-12-8-16(22)15-10-13(25-18(15)9-12)11-23-6-3-7-24-20-26-17-5-2-1-4-14(17)19(28)27-20/h1-2,4-5,8-10,23,25H,3,6-7,11H2,(H2,24,26,27,28)
Definition date:	2017-03-15
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	2-[3-[[4,6-bis(chloranyl)-1~{H}-indol-2-yl]methylamino]propylamino]-3~{H}-quinazolin-4-one

8Z1

8Z1
Name:	(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Formula:	C22 H24 F3 N5 O
SMILES:	N#CC=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c3)N4CCCC4)C(C)C
InChi:	InChI=1S/C22H24F3N5O/c1-12(2)21(17(11-26)19(27)31-20-18(21)13(3)28-29-20)14-8-15(22(23,24)25)10-16(9-14)30-6-4-5-7-30/h8-10,12H,4-7,27H2,1-3H3,(H,28,29)/t21-/m0/s1
Definition date:	2017-03-21
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

AE7

AE7
Name:	(3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
Formula:	C19 H15 N3 O3 S
SMILES:	n2c1ccccc1sc2n3c(O)c(c(n3)C)C4OC(=O)c5c4cccc5
InChi:	InChI=1S/C19H15N3O3S/c1-10-15(16-11-6-2-3-7-12(11)18(24)25-16)17(23)22(21-10)19-20-13-8-4-5-9-14(13)26-19/h2-9,16,20,23,26H,1H3/t16-/m1/s1
Definition date:	2017-07-13
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one

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

8JS

8JS
Name:	4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide
Formula:	C13 H12 F N3 O2 S2
SMILES:	c1cc(ccc1NC(Nc2ccc(cc2)S(N)(=O)=O)=S)F
InChi:	InChI=1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
Definition date:	2017-02-09
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide

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

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

6YW

6YW
Name:	[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate
Formula:	H8 O19 P6
SMILES:	O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/H8O19P6/c1-20(2,3)15-22(7,8)17-24(11,12)19-25(13,14)18-23(9,10)16-21(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H2,1,2,3)(H2,4,5,6)
Definition date:	2016-07-27
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate

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