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6YY

6YY
Name:	bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
Formula:	H13 O34 P11
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[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/H13O34P11/c1-35(2,3)25-37(7,8)27-39(11,12)29-41(15,16)31-43(19,20)33-45(23,24)34-44(21,22)32-42(17,18)30-40(13,14)28-38(9,10)26-36(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)(H,21,22)(H,23,24)(H2,1,2,3)(H2,4,5,6)
Definition date:	2016-07-27
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate

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

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

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

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

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

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

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

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

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

GR7

GR7
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate
Formula:	C32 H42 N2 O9 S
SMILES:	c2(cc1COCC=CCCCCN(S(c1cc2)(=O)=O)CC(O)C(NC(OC3COC4OCCC34)=O)Cc5ccccc5)OC
InChi:	InChI=1S/C32H42N2O9S/c1-39-25-12-13-30-24(19-25)21-40-16-9-4-2-3-8-15-34(44(30,37)38)20-28(35)27(18-23-10-6-5-7-11-23)33-32(36)43-29-22-42-31-26(29)14-17-41-31/h4-7,9-13,19,26-29,31,35H,2-3,8,14-18,20-22H2,1H3,(H,33,36)/b9-4+/t26-,27-,28+,29-,31+/m0/s1
Definition date:	2017-07-28
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate

JAY

JAY
Name:	(2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one
Formula:	C35 H33 F2 N5 O2
SMILES:	Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F
InChi:	InChI=1S/C35H33F2N5O2/c36-28-13-5-1-9-24(28)32-38-30-15-7-3-11-26(30)34(43)41(32)22-21-40-19-17-23(18-20-40)42-33(25-10-2-6-14-29(25)37)39-31-16-8-4-12-27(31)35(42)44/h1-16,23,32-33,38-39H,17-22H2/t32-,33-/m1/s1
Definition date:	2017-02-27
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{R})-2-(2-fluorophenyl)-3-[2-[4-[(2~{R})-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-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

K35

K35
Name:	~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide
Formula:	C12 H23 N O6
SMILES:	CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C12H23NO6/c1-2-3-4-7(15)13-8-6(5-14)9(16)11(18)12(19)10(8)17/h6,8-12,14,16-19H,2-5H2,1H3,(H,13,15)/t6-,8+,9+,10-,11-,12-/m0/s1
Definition date:	2017-03-07
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide

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

OOO

OOO
Name:	ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate
Formula:	C32 H39 N5 O3
SMILES:	CCOC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:	InChI=1S/C32H39N5O3/c1-4-39-32(38)28(18-21(2)3)36-23-12-14-24(15-13-23)37-19-27(29-30(33)34-20-35-31(29)37)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,4,12-15,18H2,1-3H3,(H2,33,34,35)/t23-,24+,28-/m0/s1
Definition date:	2016-10-06
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate

OOS

OOS
Name:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide
Formula:	C30 H36 N6 O2
SMILES:	CC(C)C[CH](N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(N)=O
InChi:	InChI=1S/C30H36N6O2/c1-19(2)16-26(29(32)37)35-21-10-12-22(13-11-21)36-17-25(27-28(31)33-18-34-30(27)36)20-8-14-24(15-9-20)38-23-6-4-3-5-7-23/h3-9,14-15,17-19,21-22,26,35H,10-13,16H2,1-2H3,(H2,32,37)(H2,31,33,34)/t21-,22-,26-/m0/s1
Definition date:	2016-10-19
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide

OOU

OOU
Name:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide
Formula:	C31 H38 N6 O2
SMILES:	CNC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:	InChI=1S/C31H38N6O2/c1-20(2)17-27(31(38)33-3)36-22-11-13-23(14-12-22)37-18-26(28-29(32)34-19-35-30(28)37)21-9-15-25(16-10-21)39-24-7-5-4-6-8-24/h4-10,15-16,18-20,22-23,27,36H,11-14,17H2,1-3H3,(H,33,38)(H2,32,34,35)/t22-,23-,27-/m0/s1
Definition date:	2016-10-07
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide

OOV

OOV
Name:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide
Formula:	C32 H40 N6 O2
SMILES:	CC(C)C[CH](N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(=O)N(C)C
InChi:	InChI=1S/C32H40N6O2/c1-21(2)18-28(32(39)37(3)4)36-23-12-14-24(15-13-23)38-19-27(29-30(33)34-20-35-31(29)38)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,12-15,18H2,1-4H3,(H2,33,34,35)/t23-,24-,28-/m0/s1
Definition date:	2016-10-07
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide

P59

P59
Name:	(2R)-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
Formula:	C20 H15 F N2 O
SMILES:	Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2c4ccccc4
InChi:	InChI=1S/C20H15FN2O/c21-17-12-6-4-10-15(17)19-22-18-13-7-5-11-16(18)20(24)23(19)14-8-2-1-3-9-14/h1-13,19,22H/t19-/m1/s1
Definition date:	2017-02-27
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{R})-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one

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