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5LJ

5LJ
Name:	(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
Formula:	C33 H49 N7 O6
SMILES:	OC[CH]1CCC(=O)NCCCCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2
InChi:	InChI=1S/C33H49N7O6/c41-22-26-15-16-30(42)34-17-9-1-2-10-18-40-21-27(38-39-40)20-29(37-33(45)46-23-25-13-7-4-8-14-25)32(44)36-28(31(43)35-26)19-24-11-5-3-6-12-24/h4,7-8,13-14,21,24,26,28-29,41H,1-3,5-6,9-12,15-20,22-23H2,(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t26-,28-,29-/m0/s1
Definition date:	2015-10-19
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

5OR

5OR
Name:	2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol
Formula:	C13 H9 I N2 O2
SMILES:	Oc1ccc(cc1)c2nc3ccc(O)cn3c2I
InChi:	InChI=1S/C13H9IN2O2/c14-13-12(8-1-3-9(17)4-2-8)15-11-6-5-10(18)7-16(11)13/h1-7,17-18H
Definition date:	2015-10-30
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol

5OS

5OS
Name:	3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol
Formula:	C16 H10 Cl2 O3
SMILES:	Oc1ccc(c(Cl)c1)c2cocc2c3ccc(O)cc3Cl
InChi:	InChI=1S/C16H10Cl2O3/c17-15-5-9(19)1-3-11(15)13-7-21-8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H
Definition date:	2015-10-30
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol

5P1

5P1
Name:	2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol
Formula:	C14 H9 F3 N2 O2
SMILES:	Oc1ccc(cc1)c2nc3ccc(O)cn3c2C(F)(F)F
InChi:	InChI=1S/C14H9F3N2O2/c15-14(16,17)13-12(8-1-3-9(20)4-2-8)18-11-6-5-10(21)7-19(11)13/h1-7,20-21H
Definition date:	2015-11-03
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol

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

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

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

5QO

5QO
Name:	macrocyclic quinoxaline-pyrrolodihydropiperidinone
Formula:	C21 H21 N5 O
SMILES:	C[CH]1Nc2nc3c(cccc3c4[nH]c5[CH](CNC(=O)c5c4)CC=C1)nc2C
InChi:	InChI=1S/C21H21N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11,13,25H,6,10H2,1-2H3,(H,22,27)(H,23,26)/b5-3-/t11-,13+/m1/s1
Definition date:	2015-11-10
Last modified:	2016-04-29
Release date:	2016-05-04

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

5RU

5RU
Name:	2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
Formula:	C12 H10 F N5 O S
SMILES:	NC1=Nc2[nH]c(SCc3ccccc3F)nc2C(=O)N1
InChi:	InChI=1S/C12H10FN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one

5RV

5RV
Name:	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
Formula:	C13 H10 N6 O S
SMILES:	NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N
InChi:	InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile

5RW

5RW
Name:	2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
Formula:	C12 H10 F N5 O S
SMILES:	NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3
InChi:	InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

5RX

5RX
Name:	2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
Formula:	C12 H10 Cl N5 O S
SMILES:	NC1=Nc2[nH]c(SCc3ccc(Cl)cc3)nc2C(=O)N1
InChi:	InChI=1S/C12H10ClN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one

5RY

5RY
Name:	4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile
Formula:	C13 H9 F N6 O S
SMILES:	NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1
InChi:	InChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile

5RZ

5RZ
Name:	2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one
Formula:	C13 H10 Br N5 O2 S
SMILES:	NC1=Nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2C(=O)N1
InChi:	InChI=1S/C13H10BrN5O2S/c14-7-3-1-6(2-4-7)8(20)5-22-13-16-9-10(18-13)17-12(15)19-11(9)21/h1-4H,5H2,(H4,15,16,17,18,19,21)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one

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

5SO

5SO
Name:	Fusicoccin A-THF derivative
Formula:	C30 H48 O8
SMILES:	COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(CC[C]5(C)C=C12)C(C)C
InChi:	InChI=1S/C30H48O8/c1-15(2)18-10-11-30(6)12-20-17(13-34-7)8-9-19(20)16(3)23(31)27(22(18)30)37-28-25(33)24(32)26-21(36-28)14-35-29(4,5)38-26/h12,15-17,19,21,23-28,31-33H,8-11,13-14H2,1-7H3/b20-12-/t16-,17-,19+,21-,23-,24-,25-,26-,27-,28+,30-/m1/s1
Definition date:	2015-11-24
Last modified:	2016-04-29
Release date:	2016-05-04

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

5U7

5U7
Name:	5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide
Formula:	C23 H28 N2 O8
SMILES:	CNC(=O)c1cc(cc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)c(C)c2)C(=O)NC
InChi:	InChI=1S/C23H28N2O8/c1-11-6-12(13-7-14(21(30)24-2)9-15(8-13)22(31)25-3)4-5-16(11)32-23-20(29)19(28)18(27)17(10-26)33-23/h4-9,17-20,23,26-29H,10H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+,20+,23+/m1/s1
Definition date:	2015-12-02
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide

5XJ

5XJ
Name:	6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine
Formula:	C18 H16 F2 N8 O2 S
SMILES:	CN(C)[S](=O)(=O)Nc1ccc(F)c(Nc2ncccc2c3ncnc4nc[nH]c34)c1F
InChi:	InChI=1S/C18H16F2N8O2S/c1-28(2)31(29,30)27-12-6-5-11(19)15(13(12)20)26-17-10(4-3-7-21-17)14-16-18(24-8-22-14)25-9-23-16/h3-9,27H,1-2H3,(H,21,26)(H,22,23,24,25)
Definition date:	2015-12-21
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine

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

18X

18X
Name:	methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
Formula:	C19 H13 F N2 O3 S
SMILES:	C(C(OC)=O)(C#N)=C1SCC(N1c2ccc(cc2F)c3ccccc3)=O
InChi:	InChI=1S/C19H13FN2O3S/c1-25-19(24)14(10-21)18-22(17(23)11-26-18)16-8-7-13(9-15(16)20)12-5-3-2-4-6-12/h2-9H,11H2,1H3/b18-14-
Definition date:	2015-05-08
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

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

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