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2NM
2NM
Name:3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
Formula:C11 H9 F3 N2 O
SMILES:FC(F)(F)c1cc(nn1)c2cc(OC)ccc2
InChi:InChI=1S/C11H9F3N2O/c1-17-8-4-2-3-7(5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
Definition date:2014-04-18
Last modified:2014-09-05
Release date:2014-06-25
Identifier:3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
2P7
2P7
Name:[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE
Formula:C16 H12 F3 I N2 O2
SMILES:O=C(c2c(Nc1ccc(I)cc1F)c(F)c(F)cc2)N3CC(O)C3
InChi:InChI=1S/C16H12F3IN2O2/c17-11-3-2-10(16(24)22-6-9(23)7-22)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23H,6-7H2
Definition date:2012-03-16
Last modified:2014-09-05
Release date:2012-12-14
Identifier:{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}(3-hydroxyazetidin-1-yl)methanone
ONZ
ONZ
Name:2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid
Formula:C10 H9 N O5
SMILES:O=C(O)CNC(=O)c1cccc2OCOc12
InChi:InChI=1S/C10H9NO5/c12-8(13)4-11-10(14)6-2-1-3-7-9(6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)
Definition date:2013-12-04
Last modified:2014-09-05
Release date:2013-12-11
Identifier:N-(1,3-benzodioxol-4-ylcarbonyl)glycine
2SS
2SS
Name:(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C29 H34 N2 O7
SMILES:O=C(NCC1CCC1)c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
InChi:InChI=1S/C29H34N2O7/c1-2-14-31(16-20-8-3-4-9-23(20)28(34)30-15-19-6-5-7-19)17-21-10-12-24-27(26(21)29(35)36)37-18-22(38-24)11-13-25(32)33/h2-4,8-10,12,19,22H,1,5-7,11,13-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
Definition date:2013-11-11
Last modified:2014-09-05
Release date:2013-11-20
Identifier:(2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclobutylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OR8
OR8
Name:2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE
Formula:C17 H19 Cl N4 O3 S
SMILES:Clc1n(nc(c1S(=O)(=O)NCc3ccc(c2c(onc2C)C)cc3)C)C
InChi:InChI=1S/C17H19ClN4O3S/c1-10-15(12(3)25-21-10)14-7-5-13(6-8-14)9-19-26(23,24)16-11(2)20-22(4)17(16)18/h5-8,19H,9H2,1-4H3
Definition date:2011-06-15
Last modified:2014-09-05
Identifier:5-chloro-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
ORB
ORB
Name:N-{(1R)-1-[4-(2-CHLORO-5-FLUOROPYRIDIN-3-YL)PHENYL]ETHYL}-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE
Formula:C18 H17 Cl F N3 O3 S
SMILES:O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2cc(F)cnc2Cl)cc3)C
InChi:InChI=1S/C18H17ClFN3O3S/c1-10(23-27(24,25)17-11(2)22-26-12(17)3)13-4-6-14(7-5-13)16-8-15(20)9-21-18(16)19/h4-10,23H,1-3H3/t10-/m1/s1
Definition date:2011-06-15
Last modified:2014-09-05
Identifier:N-{(1R)-1-[4-(2-chloro-5-fluoropyridin-3-yl)phenyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
ORC
ORC
Name:(R)-N-[1-[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]ETHYL]-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE
Formula:C18 H21 N3 O4 S
SMILES:O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2c(onc2C)C)cc3)C
InChi:InChI=1S/C18H21N3O4S/c1-10(21-26(22,23)18-12(3)20-25-14(18)5)15-6-8-16(9-7-15)17-11(2)19-24-13(17)4/h6-10,21H,1-5H3/t10-/m1/s1
Definition date:2011-06-15
Last modified:2014-09-05
Identifier:N-{(1R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
2U9
2U9
Name:N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
Formula:C16 H18 N2 O4 S2
SMILES:O=S3(=O)CCC(NC(=O)c1nc(sc1)COc2ccc(cc2)C)C3
InChi:InChI=1S/C16H18N2O4S2/c1-11-2-4-13(5-3-11)22-8-15-18-14(9-23-15)16(19)17-12-6-7-24(20,21)10-12/h2-5,9,12H,6-8,10H2,1H3,(H,17,19)/t12-/m0/s1
Definition date:2014-05-06
Last modified:2014-09-05
Release date:2014-06-25
Identifier:N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
2UB
2UB
Name:(Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
Formula:C9 H7 Cl O2 S
SMILES:Clc1ccc(C=C(S)C(=O)O)cc1
InChi:InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+
Definition date:2014-05-07
Last modified:2014-09-05
Release date:2014-08-13
Identifier:(2E)-3-(4-chlorophenyl)-2-sulfanylprop-2-enoic acid
2UD
2UD
Name:3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid
Formula:C11 H8 Br N O2 S
SMILES:O=C(O)C(=S)Cc2c1cc(Br)ccc1nc2
InChi:InChI=1S/C11H8BrNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-2,4-5,13H,3H2,(H,14,15)
Definition date:2014-05-07
Last modified:2014-09-05
Release date:2014-08-13
Identifier:3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid
2UF
2UF
Name:L-gulonate
Formula:C6 H12 O7
SMILES:O=C(O)C(O)C(O)C(O)C(O)CO
InChi:InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1
Definition date:2014-05-07
Last modified:2014-09-05
Release date:2014-05-14
Identifier:L-gulonic acid
2W1
2W1
Name:1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone
Formula:C24 H21 N3 O3
SMILES:O=C(c2nc1ccccc1n2)c5ccc(Oc3ncccc3C4CCOCC4)cc5
InChi:InChI=1S/C24H21N3O3/c28-22(23-26-20-5-1-2-6-21(20)27-23)17-7-9-18(10-8-17)30-24-19(4-3-13-25-24)16-11-14-29-15-12-16/h1-10,13,16H,11-12,14-15H2,(H,26,27)
Definition date:2014-05-09
Last modified:2014-09-05
Release date:2014-08-06
Identifier:1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone
2W4
2W4
Name:4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:C25 H24 N4 O3
SMILES:O=C(N1CCC(C1)CC2=NNC(=O)N2c5ccc(c4cc3c(occ3)cc4)cc5)C6CC6
InChi:InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
Definition date:2014-05-09
Last modified:2014-09-05
Release date:2014-07-23
Identifier:4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
2XE
2XE
Name:4-bromobenzenethiol
Formula:C6 H5 Br S
SMILES:Brc1ccc(S)cc1
InChi:InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
Definition date:2014-04-04
Last modified:2014-09-05
Release date:2014-09-10
Identifier:4-bromobenzenethiol
2XK
2XK
Name:4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
Formula:C17 H14 N2 O5
SMILES:N#Cc1ccc(cc1)C(=O)Cc2c(cc(OC)c(OC)c2)[N+]([O-])=O
InChi:InChI=1S/C17H14N2O5/c1-23-16-8-13(14(19(21)22)9-17(16)24-2)7-15(20)12-5-3-11(10-18)4-6-12/h3-6,8-9H,7H2,1-2H3
Definition date:2014-05-12
Last modified:2014-09-05
Release date:2014-07-02
Identifier:4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
2YB
2YB
Name:[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
Formula:C29 H32 O7 S
SMILES:O=S(=O)(C)CCCOc1cc(c(c(c1)C)c2cccc(c2)COc4ccc3c(OCC3CC(=O)O)c4)C
InChi:InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
Definition date:2014-05-12
Last modified:2014-09-05
Release date:2014-07-16
Identifier:[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
9TH
9TH
Name:pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride
Formula:C28 H31 Cl Ir N3 O4 S2
SMILES:O=S(=O)(N)c1ccc(cc1)c2cc3n(cc2)[Ir+3]9876([Cl-])([N-](C3)S(=O)(=O)c4ccccc4)c5(c9(c8(c7(C)[C-]56C)C)C)C
InChi:InChI=1S/C18H16N3O4S2.C10H15.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18
Definition date:2013-02-27
Last modified:2014-09-05
Release date:2013-10-30
Identifier:chloro[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienylato][4-(2-{[(phenylsulfonyl)amino-kappaN]methyl}pyridin-4-yl-kappaN)benzenesulfonamidato]iridium
9UN
9UN
Name:5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
Formula:C22 H22 N4 O7
SMILES:O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NC4CCN(C)CC4
InChi:InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
Definition date:2012-08-21
Last modified:2014-09-05
Release date:2013-05-29
Identifier:5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
P1F
P1F
Name:2-(2-azanylphenoxy)-5-hexyl-phenol
Formula:C18 H23 N O2
SMILES:O(c1c(N)cccc1)c2ccc(cc2O)CCCCCC
InChi:InChI=1S/C18H23NO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8,19H2,1H3
Definition date:2013-05-15
Last modified:2014-09-05
Release date:2013-06-05
Identifier:2-(2-aminophenoxy)-5-hexylphenol
P2F
P2F
Name:5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide
Formula:C38 H52 N4 O6 S
SMILES:O=S4(=O)N(c3cc(C(=O)NC(Cc1ccccc1)C(O)CNC(c2cccc(OC)c2)(C)C)cc(C(=O)N(CCC)CCC)c3)CCCC4
InChi:InChI=1S/C38H52N4O6S/c1-6-18-41(19-7-2)37(45)30-23-29(24-32(25-30)42-20-11-12-21-49(42,46)47)36(44)40-34(22-28-14-9-8-10-15-28)35(43)27-39-38(3,4)31-16-13-17-33(26-31)48-5/h8-10,13-17,23-26,34-35,39,43H,6-7,11-12,18-22,27H2,1-5H3,(H,40,44)/t34-,35+/m0/s1
Definition date:2014-01-08
Last modified:2014-09-05
Release date:2014-06-18
Identifier:5-(1,1-dioxido-1,2-thiazinan-2-yl)-N'-[(2S,3R)-3-hydroxy-4-{[2-(3-methoxyphenyl)propan-2-yl]amino}-1-phenylbutan-2-yl]-N,N-dipropylbenzene-1,3-dicarboxamide
P3J
P3J
Name:3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE
Formula:C8 H8 N4
SMILES:n1cccc(c1)c2nnc(c2)N
InChi:InChI=1S/C8H8N4/c9-8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,(H3,9,11,12)
Definition date:2012-10-05
Last modified:2014-09-05
Release date:2013-06-26
Identifier:3-(pyridin-3-yl)-1H-pyrazol-5-amine
P43
P43
Name:1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine
Formula:C25 H23 F N2 O2
SMILES:O=C(c2oc(C#Cc1ccccc1F)cc2)N4CCC(c3cccc(c3)CN)CC4
InChi:InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2
Definition date:2011-11-04
Last modified:2014-09-05
Identifier:{4-[3-(aminomethyl)phenyl]piperidin-1-yl}{5-[(2-fluorophenyl)ethynyl]furan-2-yl}methanone
P51
P51
Name:2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol
Formula:C25 H31 I N2 O2
SMILES:Ic2c(O)c(cc(C#CCOc1ccccc1)c2)CN3CCC(N(CC)CC)CC3
InChi:InChI=1S/C25H31IN2O2/c1-3-28(4-2)22-12-14-27(15-13-22)19-21-17-20(18-24(26)25(21)29)9-8-16-30-23-10-6-5-7-11-23/h5-7,10-11,17-18,22,29H,3-4,12-16,19H2,1-2H3
Definition date:2012-01-30
Last modified:2014-09-05
Identifier:2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol
P74
P74
Name:TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE
Formula:C24 H36 I N3 O3
SMILES:O=C(OC(C)(C)C)NCC#Cc1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2
InChi:InChI=1S/C24H36IN3O3/c1-6-28(7-2)20-10-13-27(14-11-20)17-19-15-18(16-21(25)22(19)29)9-8-12-26-23(30)31-24(3,4)5/h15-16,20,29H,6-7,10-14,17H2,1-5H3,(H,26,30)
Definition date:2012-01-30
Last modified:2014-09-05
Identifier:tert-butyl [3-(3-{[4-(diethylamino)piperidin-1-yl]methyl}-4-hydroxy-5-iodophenyl)prop-2-yn-1-yl]carbamate
P85
P85
Name:N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
Formula:C25 H27 F N2 O
SMILES:Fc1ccc(cc1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4
InChi:InChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1
Definition date:2014-01-29
Last modified:2014-09-05
Release date:2014-04-23
Identifier:N-(4-fluorobenzyl)-1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide

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