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GB8

GB8
Name:	(2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Formula:	C20 H21 N7 O4
SMILES:	Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ncccc5c4)nc12
InChi:	InChI=1S/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/m1/s1
Definition date:	2015-09-24
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	(2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

ZME

ZME
Name:	6-(3-methyl-1H-pyrrol-1-yl)-9H-purine
Formula:	C10 H9 N5
SMILES:	Cc1ccn(c1)c2c3c(ncn2)ncn3
InChi:	InChI=1S/C10H9N5/c1-7-2-3-15(4-7)10-8-9(12-5-11-8)13-6-14-10/h2-6H,1H3,(H,11,12,13,14)
Definition date:	2016-01-12
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	6-(3-methyl-1H-pyrrol-1-yl)-9H-purine

ZND

ZND
Name:	Zinc (II) Deuteroporphyrin IX
Formula:	C30 H28 N4 O4 Zn
SMILES:	O=C(O)CCc1c(c2C=C5C(=CC=4C=C7C(=CC6=CC8=N3C(=Cc1n2[Zn]3(N=45)N67)C(=C8C)CCC(=O)O)C)C)C
InChi:	InChI=1S/C30H30N4O4.Zn/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20
Definition date:	2014-07-30
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]zinc

W77

W77
Name:	2,4-dichloro-N-(pyridin-3-yl)benzamide
Formula:	C12 H8 Cl2 N2 O
SMILES:	c2cc(NC(=O)c1ccc(Cl)cc1Cl)cnc2
InChi:	InChI=1S/C12H8Cl2N2O/c13-8-3-4-10(11(14)6-8)12(17)16-9-2-1-5-15-7-9/h1-7H,(H,16,17)
Definition date:	2016-04-26
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2,4-dichloro-N-(pyridin-3-yl)benzamide

OBB

OBB
Name:	3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C24 H19 Br O6 S
SMILES:	c1(O)ccc(cc1)C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(Oc5cccc(c5)Br)=O
InChi:	InChI=1S/C24H19BrO6S/c25-16-2-1-3-19(12-16)31-32(28,29)21-13-20-22(14-4-8-17(26)9-5-14)23(24(21)30-20)15-6-10-18(27)11-7-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
Definition date:	2015-05-07
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

OBM

OBM
Name:	4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C24 H19 Br O6 S
SMILES:	c1(ccc(cc1)C2=C(C3C(CC2O3)S(Oc4ccc(cc4)Br)(=O)=O)c5ccc(cc5)O)O
InChi:	InChI=1S/C24H19BrO6S/c25-16-5-11-19(12-6-16)31-32(28,29)21-13-20-22(14-1-7-17(26)8-2-14)23(24(21)30-20)15-3-9-18(27)10-4-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
Definition date:	2015-05-07
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

OFB

OFB
Name:	3-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C24 H19 F O6 S
SMILES:	c1(O)ccc(cc1)C2=C(C3OC2CC3S(=O)(Oc4cccc(c4)F)=O)c5ccc(cc5)O
InChi:	InChI=1S/C24H19FO6S/c25-16-2-1-3-19(12-16)31-32(28,29)21-13-20-22(14-4-8-17(26)9-5-14)23(24(21)30-20)15-6-10-18(27)11-7-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
Definition date:	2015-05-07
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	3-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

31E

31E
Name:	(Z)-[(furan-2-ylmethyl)imino]methanethiol
Formula:	C6 H7 N O S
SMILES:	SC=N/Cc1occc1
InChi:	InChI=1S/C6H7NOS/c9-5-7-4-6-2-1-3-8-6/h1-3,5H,4H2,(H,7,9)
Definition date:	2014-05-16
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(Z)-[(furan-2-ylmethyl)imino]methanethiol

79G

79G
Name:	(4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
Formula:	C31 H39 N3 O6 S
SMILES:	O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)c3ccc2OCCC(c2c3)N)Cc4ccccc4
InChi:	InChI=1S/C31H39N3O6S/c1-21(2)19-34(41(37,38)25-12-10-24(39-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-40-30/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28-,29-/m0/s1
Definition date:	2015-01-23
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

66U

66U
Name:	(1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C7 H15 N O5
SMILES:	C1(O)C(CO)C(C(C(C1O)O)O)N
InChi:	InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3-,4+,5+,6-,7-/m0/s1
Definition date:	2016-02-09
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

66V

66V
Name:	1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium
Formula:	C15 H31 N4 O5
SMILES:	C1(C(C(C(C(C1O)O)O)CO)NCCCCCCCCN=[N+]=N)O
InChi:	InChI=1S/C15H31N4O5/c16-19-18-8-6-4-2-1-3-5-7-17-11-10(9-20)12(21)14(23)15(24)13(11)22/h10-17,20-24H,1-9H2/q+1/t10-,11-,12+,13+,14-,15-/m0/s1
Definition date:	2016-02-09
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium

6BN

6BN
Name:	5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one
Formula:	C26 H31 Cl2 N3 O5
SMILES:	c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O)CC)Cl)OC4CCN(CC4)C(=O)C(O)C)Cl
InChi:	InChI=1S/C26H31Cl2N3O5/c1-4-16-11-14(2)29-24(33)19(16)13-31-10-7-18-20(27)12-21(23(28)22(18)26(31)35)36-17-5-8-30(9-6-17)25(34)15(3)32/h11-12,15,17,32H,4-10,13H2,1-3H3,(H,29,33)/t15-/m1/s1
Definition date:	2016-03-02
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one

6C0

6C0
Name:	methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
Formula:	C18 H16 Cl2 N2 O5
SMILES:	COC(c1c(c(c(cc1O)O)Cl)CCc2n(ccn2)Cc3oc(cc3)Cl)=O
InChi:	InChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3
Definition date:	2016-03-08
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate

5C4

5C4
Name:	4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol
Formula:	C27 H23 N O2
SMILES:	Oc1ccc(cc1)/C(c2ccc(cc2)O)=C(/c3cc(ccc3)Nc4ccccc4)C
InChi:	InChI=1S/C27H23NO2/c1-19(22-6-5-9-24(18-22)28-23-7-3-2-4-8-23)27(20-10-14-25(29)15-11-20)21-12-16-26(30)17-13-21/h2-18,28-30H,1H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol

5C6

5C6
Name:	4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol
Formula:	C32 H27 N O2
SMILES:	CC/C(c1cc(ccc1)Nc2cccc3c2cccc3)=C(/c4ccc(cc4)O)c5ccc(cc5)O
InChi:	InChI=1S/C32H27NO2/c1-2-29(32(23-13-17-27(34)18-14-23)24-15-19-28(35)20-16-24)25-9-5-10-26(21-25)33-31-12-6-8-22-7-3-4-11-30(22)31/h3-21,33-35H,2H2,1H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol

5C7

5C7
Name:	4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol
Formula:	C25 H26 O2
SMILES:	C/C(c1ccc(cc1)C(C)(C)C)=C(/c2ccc(cc2)O)c3ccc(O)cc3
InChi:	InChI=1S/C25H26O2/c1-17(18-5-11-21(12-6-18)25(2,3)4)24(19-7-13-22(26)14-8-19)20-9-15-23(27)16-10-20/h5-16,26-27H,1-4H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol

5C8

5C8
Name:	4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol
Formula:	C25 H20 O2
SMILES:	C/C(c1cc2c(cc1)cccc2)=C(/c3ccc(cc3)O)c4ccc(O)cc4
InChi:	InChI=1S/C25H20O2/c1-17(21-7-6-18-4-2-3-5-22(18)16-21)25(19-8-12-23(26)13-9-19)20-10-14-24(27)15-11-20/h2-16,26-27H,1H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol

5C9

5C9
Name:	4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol
Formula:	C29 H27 N O2
SMILES:	CCC(=C(/c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
InChi:	InChI=1S/C29H27NO2/c1-3-28(23-7-5-9-25(19-23)30-24-8-4-6-20(2)18-24)29(21-10-14-26(31)15-11-21)22-12-16-27(32)17-13-22/h4-19,30-32H,3H2,1-2H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol

5CC

5CC
Name:	4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol
Formula:	C28 H25 N O2
SMILES:	CC/C(c1cc(ccc1)Nc2ccccc2)=C(/c3ccc(cc3)O)c4ccc(cc4)O
InChi:	InChI=1S/C28H25NO2/c1-2-27(22-7-6-10-24(19-22)29-23-8-4-3-5-9-23)28(20-11-15-25(30)16-12-20)21-13-17-26(31)18-14-21/h3-19,29-31H,2H2,1H3
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol

5CE

5CE
Name:	(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol
Formula:	C17 H21 F3 O2
SMILES:	c1cc(c(cc1O)C(F)(F)F)C3CC2CCC(C2(CC3)C)O
InChi:	InChI=1S/C17H21F3O2/c1-16-7-6-10(8-11(16)2-5-15(16)22)13-4-3-12(21)9-14(13)17(18,19)20/h3-4,9-11,15,21-22H,2,5-8H2,1H3/t10-,11+,15-,16-/m0/s1
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol

5CJ

5CJ
Name:	(1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol
Formula:	C16 H19 F3 O2
SMILES:	CC32CCC(c1cc(c(O)c(F)c1F)F)CC3CCC2O
InChi:	InChI=1S/C16H19F3O2/c1-16-5-4-8(6-9(16)2-3-12(16)20)10-7-11(17)15(21)14(19)13(10)18/h7-9,12,20-21H,2-6H2,1H3/t8-,9+,12-,16-/m0/s1
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol

5CK

5CK
Name:	(1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
Formula:	C16 H20 F2 O2
SMILES:	C1C(CCC2(C1CCC2O)C)c3ccc(O)c(F)c3F
InChi:	InChI=1S/C16H20F2O2/c1-16-7-6-9(8-10(16)2-5-13(16)20)11-3-4-12(19)15(18)14(11)17/h3-4,9-10,13,19-20H,2,5-8H2,1H3/t9-,10+,13-,16-/m0/s1
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol

5CQ

5CQ
Name:	(1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol
Formula:	C17 H24 O2
SMILES:	c1c(O)cc(c(c1)C2CC3C(CC2)(C)C(CC3)O)C
InChi:	InChI=1S/C17H24O2/c1-11-9-14(18)4-5-15(11)12-7-8-17(2)13(10-12)3-6-16(17)19/h4-5,9,12-13,16,18-19H,3,6-8,10H2,1-2H3/t12-,13+,16-,17-/m0/s1
Definition date:	2015-09-04
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol

5DG

5DG
Name:	4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol
Formula:	C27 H22 F N O2
SMILES:	CC(=C(/c1ccc(O)cc1)c2ccc(cc2)O)c3cccc(c3)Nc4ccc(F)cc4
InChi:	InChI=1S/C27H22FNO2/c1-18(21-3-2-4-24(17-21)29-23-11-9-22(28)10-12-23)27(19-5-13-25(30)14-6-19)20-7-15-26(31)16-8-20/h2-17,29-31H,1H3
Definition date:	2015-09-09
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol

5DH

5DH
Name:	3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
Formula:	C21 H15 N O2
SMILES:	N#CC(=C(/c1ccc(O)cc1)c2ccc(cc2)O)c3ccccc3
InChi:	InChI=1S/C21H15NO2/c22-14-20(15-4-2-1-3-5-15)21(16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h1-13,23-24H
Definition date:	2015-09-09
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile

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