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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
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
4QT
4QT
Name:5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
Formula:C6 H4 Br3 N O4
SMILES:c1(c(c(c(c(c1Br)OO)Br)OO)Br)N
InChi:InChI=1S/C6H4Br3NO4/c7-1-4(10)2(8)6(14-12)3(9)5(1)13-11/h11-12H,10H2
Definition date:2015-05-13
Last modified:2016-04-22
Release date:2016-04-27
Identifier:5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
6AE
6AE
Name:4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
Formula:C14 H19 N5 O3 S
SMILES:c2(S(N)(=O)=O)ccc(Nc1nc(ccn1)NC(C(C)O)C)cc2
InChi:InChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1
Definition date:2016-02-26
Last modified:2016-04-22
Release date:2016-04-27
Identifier:4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
4C8
4C8
Name:2,4-dibromophenyl 2,4,6-tribromophenyl ether
Formula:C12 H5 Br5 O
SMILES:1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
InChi:InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H
Definition date:2015-02-26
Last modified:2016-04-22
Release date:2016-04-27
Identifier:2,4-dibromophenyl 2,4,6-tribromophenyl ether
0PL
0PL
Name:(3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid
Formula:C24 H23 Cl N4 O4 S
SMILES:CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
InChi:InChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1
Definition date:2015-11-17
Last modified:2016-04-08
Release date:2016-04-13
Identifier:(3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
LNX
LNX
Name:2,2'-(5-(thiophen-2-yl)-1,3-phenylene)diacetic acid
Formula:C14 H12 O4 S
SMILES:C(C(O)=O)c1cc(cc(c1)c2cccs2)CC(=O)O
InChi:InChI=1S/C14H12O4S/c15-13(16)7-9-4-10(8-14(17)18)6-11(5-9)12-2-1-3-19-12/h1-6H,7-8H2,(H,15,16)(H,17,18)
Definition date:2016-01-21
Last modified:2016-03-25
Release date:2016-03-30
Identifier:2,2'-[5-(thiophen-2-yl)benzene-1,3-diyl]diacetic acid
LNY
LNY
Name:2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid
Formula:C17 H14 O5 S
SMILES:C(C(=O)O)c1cc(cc(c1)c2ccc(s2)C#CCO)CC(O)=O
InChi:InChI=1S/C17H14O5S/c18-5-1-2-14-3-4-15(23-14)13-7-11(9-16(19)20)6-12(8-13)10-17(21)22/h3-4,6-8,18H,5,9-10H2,(H,19,20)(H,21,22)
Definition date:2016-01-21
Last modified:2016-03-25
Release date:2016-03-30
Identifier:2,2'-{5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]benzene-1,3-diyl}diacetic acid
EYC
EYC
Name:2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid}
Formula:C18 H14 Cl2 N2 O8 S2
SMILES:O=C(CCl)Nc2ccc(C#Cc1c(cc(cc1)NC(=O)CCl)S(=O)(=O)O)c(c2)S(O)(=O)=O
InChi:InChI=1S/C18H14Cl2N2O8S2/c19-9-17(23)21-13-5-3-11(15(7-13)31(25,26)27)1-2-12-4-6-14(22-18(24)10-20)8-16(12)32(28,29)30/h3-8H,9-10H2,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)
Definition date:2015-07-07
Last modified:2016-03-25
Release date:2016-03-30
Identifier:2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid}
60W
60W
Name:3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Formula:C23 H20 F N7 O2 S
SMILES:c5(c1cc(C#N)ccc1)cc(C43C(CN(c2ncc(c(n2)OC)F)C3)C(=O)N(C(=N)N4)C)sc5
InChi:InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
60Y
60Y
Name:3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Formula:C22 H18 F N7 O S
SMILES:c1ccc(C#N)cc1c5cc(C34CN(c2ncc(F)cn2)CC3C(=O)N(C)C(=N)N4)sc5
InChi:InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
4EF
4EF
Name:3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
Formula:C17 H19 Cl N6 O3 S
SMILES:c43c(Nc2c(N1CCOCC1)ccc(c2)S(=O)(=O)NC)ncnc3ncc4Cl
InChi:InChI=1S/C17H19ClN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
Definition date:2015-03-06
Last modified:2016-03-11
Release date:2016-03-16
Identifier:3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
NS8
NS8
Name:trans beta nitrostyrene
Formula:C8 H7 N O2
SMILES:[O-][N+]([C@H]=Cc1ccccc1)=O
InChi:InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
Definition date:2015-07-16
Last modified:2016-03-04
Release date:2016-03-09
Identifier:[(E)-2-nitroethenyl]benzene
XBZ
XBZ
Name:1,2,4-trimethylbenzene
Formula:C9 H12
SMILES:c1c(ccc(c1C)C)C
InChi:InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
Definition date:2014-11-11
Last modified:2016-02-26
Release date:2016-03-02
Identifier:1,2,4-trimethylbenzene
5E7
5E7
Name:N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Formula:C36 H49 N5 O7 S
SMILES:CN(S(=O)(C)=O)c2cc(C(=O)NC(Cc1ccccc1)C(CNC(C(C)O)C(=O)NCC(C)C)O)cc(c2)C(=O)NC(C)c3ccccc3
InChi:InChI=1S/C36H49N5O7S/c1-23(2)21-38-36(46)33(25(4)42)37-22-32(43)31(17-26-13-9-7-10-14-26)40-35(45)29-18-28(19-30(20-29)41(5)49(6,47)48)34(44)39-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,31-33,37,42-43H,17,21-22H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)/t24-,25+,31+,32-,33+/m1/s1
Definition date:2015-09-15
Last modified:2016-02-12
Release date:2016-02-17
Identifier:N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
AZW
AZW
Name:4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
Formula:C14 H15 N2 O5 P
SMILES:P(O)(OCc1ccc(cc1)N=Nc2ccc(cc2)CO)(O)=O
InChi:InChI=1S/C14H15N2O5P/c17-9-11-1-5-13(6-2-11)15-16-14-7-3-12(4-8-14)10-21-22(18,19)20/h1-8,17H,9-10H2,(H2,18,19,20)/b16-15+
Definition date:2015-12-04
Last modified:2016-02-12
Release date:2016-02-17
Identifier:4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
S2O
S2O
Name:4-(2-hydroxyethyl)benzenesulfonamide
Formula:C8 H11 N O3 S
SMILES:O=S(=O)(N)c1ccc(cc1)CCO
InChi:InChI=1S/C8H11NO3S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2,(H2,9,11,12)
Definition date:2015-03-24
Last modified:2016-01-29
Release date:2016-02-03
Identifier:4-(2-hydroxyethyl)benzenesulfonamide
5TD
5TD
Name:4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile
Formula:C19 H25 N3 O
SMILES:O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)N3CCCC3
InChi:InChI=1S/C19H25N3O/c20-15-17-3-6-18(7-4-17)21-13-9-16(10-14-21)5-8-19(23)22-11-1-2-12-22/h3-4,6-7,16H,1-2,5,8-14H2
Definition date:2015-11-28
Last modified:2016-01-29
Release date:2016-02-03
Identifier:4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile
4B1
4B1
Name:N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
Formula:C30 H29 N5 O8 S2
SMILES:O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc([N+]([O-])=O)cc2)CNC3)Cc4ccccc4)c5cc([N+]([O-])=O)ccc5
InChi:InChI=1S/C30H29N5O8S2/c36-34(37)25-14-16-27(17-15-25)44(40,41)32(21-23-8-3-1-4-9-23)29-19-31-20-30(29)33(22-24-10-5-2-6-11-24)45(42,43)28-13-7-12-26(18-28)35(38)39/h1-18,29-31H,19-22H2/t29-,30-/m0/s1
Definition date:2015-02-23
Last modified:2016-01-29
Release date:2016-02-03
Identifier:N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
4J8
4J8
Name:4-methylbenzenesulfonamide
Formula:C7 H9 N O2 S
SMILES:c1(ccc(S(=O)(=O)N)cc1)C
InChi:InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
Definition date:2015-03-23
Last modified:2016-01-29
Release date:2016-02-03
Identifier:4-methylbenzenesulfonamide
4JC
4JC
Name:4-ethylbenzenesulfonamide
Formula:C8 H11 N O2 S
SMILES:O=S(N)(=O)c1ccc(cc1)CC
InChi:InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
Definition date:2015-03-23
Last modified:2016-01-29
Release date:2016-02-03
Identifier:4-ethylbenzenesulfonamide
4JE
4JE
Name:4-propylbenzenesulfonamide
Formula:C9 H13 N O2 S
SMILES:C(Cc1ccc(cc1)S(=O)(=O)N)C
InChi:InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)
Definition date:2015-03-23
Last modified:2016-01-29
Release date:2016-02-03
Identifier:4-propylbenzenesulfonamide
48M
48M
Name:4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile
Formula:C30 H27 Cl2 N5 O3
SMILES:CC(C)Oc1cc(ccc1C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N
InChi:InChI=1S/C30H27Cl2N5O3/c1-18(2)40-25-14-19(16-33)6-11-24(25)29-35-27(21-4-3-5-23(32)15-21)28(20-7-9-22(31)10-8-20)37(29)30(39)36-13-12-34-26(38)17-36/h3-11,14-15,18,27-28H,12-13,17H2,1-2H3,(H,34,38)/t27-,28+/m0/s1
Definition date:2015-03-28
Last modified:2016-01-22
Release date:2016-01-27
Identifier:4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile
4A6
4A6
Name:[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium
Formula:C10 H14 Ru
SMILES:[Ru]|1|2|3|4|5|C6=C|1[C]|2(=C|3C|4=[C]|56=C)=C(C)C
InChi:InChI=1S/C10H8.Ru/c1-8(2)10-6-4-9(3)5-7-10
Definition date:2015-02-27
Last modified:2016-01-22
Release date:2016-01-27
5CX
5CX
Name:2'-(propan-2-yl)biphenyl-4-sulfonamide
Formula:C15 H17 N O2 S
SMILES:S(=O)(N)(=O)c1ccc(cc1)c2ccccc2C(C)C
InChi:InChI=1S/C15H17NO2S/c1-11(2)14-5-3-4-6-15(14)12-7-9-13(10-8-12)19(16,17)18/h3-11H,1-2H3,(H2,16,17,18)
Definition date:2015-09-07
Last modified:2016-01-15
Release date:2016-01-20
Identifier:2'-(propan-2-yl)biphenyl-4-sulfonamide

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