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8D3

8D3
Name:	(6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
Formula:	C25 H37 Br O2
SMILES:	CC1=CC[CH]2[CH](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr
InChi:	InChI=1S/C25H37BrO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-14H2,1-5H3/t19-,20-/m1/s1
Definition date:	2017-06-12
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	(6~{a}~{R},10~{a}~{R})-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol

92Z

92Z
Name:	5-azanyl-3~{H}-pyridin-6-one
Formula:	C5 H6 N2 O
SMILES:	NC1=CCC=NC1=O
InChi:	InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h2-3H,1,6H2
Definition date:	2017-04-13
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	5-azanyl-3~{H}-pyridin-6-one

938

938
Name:	4-chloranylpyrimidin-5-amine
Formula:	C4 H4 Cl N3
SMILES:	Nc1cncnc1Cl
InChi:	InChI=1S/C4H4ClN3/c5-4-3(6)1-7-2-8-4/h1-2H,6H2
Definition date:	2017-04-13
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	4-chloranylpyrimidin-5-amine

93B

93B
Name:	1,3-diazinane-2-thione
Formula:	C4 H8 N2 S
SMILES:	S=C1NCCCN1
InChi:	InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
Definition date:	2017-04-13
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	1,3-diazinane-2-thione

93E

93E
Name:	3-chloranylpyridin-2-amine
Formula:	C5 H5 Cl N2
SMILES:	Nc1ncccc1Cl
InChi:	InChI=1S/C5H5ClN2/c6-4-2-1-3-8-5(4)7/h1-3H,(H2,7,8)
Definition date:	2017-04-13
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	3-chloranylpyridin-2-amine

93K

93K
Name:	3,4-bis(azanyl)benzamide
Formula:	C7 H9 N3 O
SMILES:	NC(=O)c1ccc(N)c(N)c1
InChi:	InChI=1S/C7H9N3O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H2,10,11)
Definition date:	2017-04-13
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	3,4-bis(azanyl)benzamide

93Q

93Q
Name:	3-methylpyridin-2-amine
Formula:	C6 H8 N2
SMILES:	Cc1cccnc1N
InChi:	InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)
Definition date:	2017-04-13
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	3-methylpyridin-2-amine

94H

94H
Name:	~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
Formula:	C20 H18 N4 O S
SMILES:	NC[CH](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4
InChi:	InChI=1S/C20H18N4OS/c21-10-17(13-5-2-1-3-6-13)24-20(25)18-9-14(12-26-18)16-11-23-19-15(16)7-4-8-22-19/h1-9,11-12,17H,10,21H2,(H,22,23)(H,24,25)/t17-/m0/s1
Definition date:	2017-04-18
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide

94K

94K
Name:	~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide
Formula:	C20 H19 Cl N2 O S
SMILES:	Cc1sc(cc1C(=O)N[CH](CN)c2ccccc2)c3ccccc3Cl
InChi:	InChI=1S/C20H19ClN2OS/c1-13-16(11-19(25-13)15-9-5-6-10-17(15)21)20(24)23-18(12-22)14-7-3-2-4-8-14/h2-11,18H,12,22H2,1H3,(H,23,24)/t18-/m0/s1
Definition date:	2017-04-18
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide

94N

94N
Name:	2,6-bis(bromanyl)phenol
Formula:	C6 H4 Br2 O
SMILES:	Oc1c(Br)cccc1Br
InChi:	InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
Definition date:	2016-10-31
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	2,6-bis(bromanyl)phenol

9EY

9EY
Name:	methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
Formula:	C27 H26 Cl N9 O4
SMILES:	[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)=O)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1
Definition date:	2017-05-04
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate

9F7

9F7
Name:	methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
Formula:	C29 H30 Cl N9 O4
SMILES:	c1c(cc2c(c1)c5cnc(C(CCCC(C(N2)=O)CC)NC(=O)[C@H]=[C@H]c3cc(ccc3n4nnnc4)Cl)n5)NC(OC)=O
InChi:	InChI=1S/C29H30ClN9O4/c1-3-17-5-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h7-17,22H,3-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b12-7+/t17-,22+/m1/s1
Definition date:	2017-05-04
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate

9FA

9FA
Name:	methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:	C29 H28 Cl N9 O4
SMILES:	[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(C)C=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C29H28ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h3-4,6-11,13-17,22H,5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b4-3+,11-6+/t17-,22-/m0/s1
Definition date:	2017-05-04
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

9FD

9FD
Name:	methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:	C29 H30 Cl N9 O4
SMILES:	[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(CCC2)C)=O)cn3)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C29H30ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h6-11,13-17,22H,3-5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b11-6+/t17-,22-/m0/s1
Definition date:	2017-05-04
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

9HG

9HG
Name:	N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
Formula:	C22 H33 N5 O2
SMILES:	c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CCCC4)OC)OC
InChi:	InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)
Definition date:	2017-05-12
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

9HJ

9HJ
Name:	6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
Formula:	C20 H31 N5 O2
SMILES:	c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC
InChi:	InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)
Definition date:	2017-05-12
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine

6VB

6VB
Name:	Bromo-trisulfonatocalix[4]arene
Formula:	C28 H23 Br O13 S3
SMILES:	Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(Br)c2)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
InChi:	InChI=1S/C28H23BrO13S3/c29-21-5-13-1-15-7-22(43(34,35)36)9-17(26(15)31)3-19-11-24(45(40,41)42)12-20(28(19)33)4-18-10-23(44(37,38)39)8-16(27(18)32)2-14(6-21)25(13)30/h5-12,30-33H,1-4H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)
Definition date:	2016-07-04
Last modified:	2017-07-07
Release date:	2017-07-12

6VJ

6VJ
Name:	Phenyl-trisulfonatocalix[4]arene
Formula:	C34 H28 O13 S3
SMILES:	Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c6ccccc6)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
InChi:	InChI=1S/C34H28O13S3/c35-31-20-6-19(18-4-2-1-3-5-18)7-21(31)9-23-13-29(49(42,43)44)15-25(33(23)37)11-27-17-30(50(45,46)47)16-26(34(27)38)10-24-14-28(48(39,40)41)12-22(8-20)32(24)36/h1-7,12-17,35-38H,8-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)
Definition date:	2016-07-05
Last modified:	2017-07-07
Release date:	2017-07-12

6VV

6VV
Name:	(1~{R},2~{R})-cyclopentane-1,2-diol
Formula:	C5 H10 O2
SMILES:	O[CH]1CCC[CH]1O
InChi:	InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5-/m1/s1
Definition date:	2016-07-08
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	(1~{R},2~{R})-cyclopentane-1,2-diol

DUB

DUB
Name:	2,6-dichlorophenol
Formula:	C6 H4 Cl2 O
SMILES:	Oc1c(Cl)cccc1Cl
InChi:	InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
Definition date:	2016-11-03
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	2,6-bis(chloranyl)phenol

G45

G45
Name:	5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide
Formula:	C24 H24 N6 O3 S2
SMILES:	CC(C)[C]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:	InChI=1S/C24H24N6O3S2/c1-13(2)24(18(12-26)22(27)33-23-21(24)14(3)28-29-23)17-9-15(11-25)8-16(10-17)19-6-7-20(34-19)35(31,32)30(4)5/h6-10,13H,27H2,1-5H3,(H,28,29)/t24-/m0/s1
Definition date:	2016-09-14
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide

G57

G57
Name:	2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid
Formula:	C26 H23 F3 N4 O3
SMILES:	CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:	InChI=1S/C26H23F3N4O3/c1-13(2)25(20(12-30)23(31)36-24-22(25)14(3)32-33-24)18-9-17(10-19(11-18)26(27,28)29)16-6-4-5-15(7-16)8-21(34)35/h4-7,9-11,13H,8,31H2,1-3H3,(H,32,33)(H,34,35)/t25-/m0/s1
Definition date:	2016-09-14
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid

G6F

G6F
Name:	3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid
Formula:	C26 H25 F N4 O3
SMILES:	CC(C)[C]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:	InChI=1S/C26H25FN4O3/c1-14(2)26(21(13-28)24(29)34-25-23(26)15(3)30-31-25)19-10-18(11-20(27)12-19)17-6-4-5-16(9-17)7-8-22(32)33/h4-6,9-12,14H,7-8,29H2,1-3H3,(H,30,31)(H,32,33)/t26-/m0/s1
Definition date:	2016-09-14
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid

GCF

GCF
Name:	3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
Formula:	C27 H25 F3 N4 O3
SMILES:	CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:	InChI=1S/C27H25F3N4O3/c1-14(2)26(21(13-31)24(32)37-25-23(26)15(3)33-34-25)19-10-18(11-20(12-19)27(28,29)30)17-6-4-5-16(9-17)7-8-22(35)36/h4-6,9-12,14H,7-8,32H2,1-3H3,(H,33,34)(H,35,36)/t26-/m0/s1
Definition date:	2016-09-14
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid

GI8

GI8
Name:	(4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile
Formula:	C24 H23 N5 O2 S
SMILES:	COCc1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N
InChi:	InChI=1S/C24H23N5O2S/c1-13(2)24(19(11-26)22(27)31-23-21(24)14(3)28-29-23)17-8-15(10-25)7-16(9-17)20-6-5-18(32-20)12-30-4/h5-9,13H,12,27H2,1-4H3,(H,28,29)/t24-/m0/s1
Definition date:	2016-09-14
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	(4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile

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