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3UP
3UP
Name:2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
Formula:C21 H18 N4 O2
SMILES:O=C(Nc1nccc(c1)C(=O)Nc3c(c2ccccc2)ccnc3)C4CC4
InChi:InChI=1S/C21H18N4O2/c26-20(15-6-7-15)25-19-12-16(8-11-23-19)21(27)24-18-13-22-10-9-17(18)14-4-2-1-3-5-14/h1-5,8-13,15H,6-7H2,(H,24,27)(H,23,25,26)
Definition date:2014-11-05
Last modified:2016-01-29
Release date:2016-02-03
Identifier:2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
7Y6
7Y6
Name:4-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
Formula:C21 H24 Cl N3 O3
SMILES:Clc3cc(OC1CCNCC1)c(C(=O)NC(=[N@H])Cc2cccc(OC)c2)cc3
InChi:InChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-6-5-15(22)13-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26)
Definition date:2013-10-10
Last modified:2016-01-29
Release date:2016-02-03
Identifier:4-chloro-N-[(1E)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)benzamide
44E
44E
Name:(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
Formula:C15 H29 O8 P
SMILES:O=C(OC(COP(=O)(O)O)COC(=O)CCCCC)CCCCC
InChi:InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
Definition date:2015-02-03
Last modified:2016-01-29
Release date:2016-02-03
Identifier:(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
44G
44G
Name:(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
Formula:C18 H35 O10 P
SMILES:O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCC)CCCCC
InChi:InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
Definition date:2015-02-03
Last modified:2016-01-29
Release date:2016-02-03
Identifier:(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
456
456
Name:N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
Formula:C13 H15 N5 O2 S
SMILES:O=C(Nc1nc3c(s1)CN(c2nc(OC)cnc2)CC3)C
InChi:InChI=1S/C13H15N5O2S/c1-8(19)15-13-16-9-3-4-18(7-10(9)21-13)11-5-14-6-12(17-11)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,16,19)
Definition date:2015-02-06
Last modified:2016-01-29
Release date:2016-02-03
Identifier:N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
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
4XR
4XR
Name:(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol
Formula:C6 H12 N2 O2
SMILES:OC1C(N)CC=C(O1)CN
InChi:InChI=1S/C6H12N2O2/c7-3-4-1-2-5(8)6(9)10-4/h1,5-6,9H,2-3,7-8H2/t5-,6+/m1/s1
Definition date:2015-06-18
Last modified:2016-01-29
Release date:2016-02-03
Identifier:(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol
54X
54X
Name:5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one
Formula:C10 H6 N2 O S2
SMILES:O=C1N=CNc2scc(c12)c3cccs3
InChi:InChI=1S/C10H6N2OS2/c13-9-8-6(7-2-1-3-14-7)4-15-10(8)12-5-11-9/h1-5H,(H,11,12,13)
Definition date:2015-07-24
Last modified:2016-01-29
Release date:2016-02-03
Identifier:5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one
55D
55D
Name:2-(butanoylamino)thiophene-3-carboxamide
Formula:C9 H12 N2 O2 S
SMILES:O=C(CCC)Nc1sccc1C(N)=O
InChi:InChI=1S/C9H12N2O2S/c1-2-3-7(12)11-9-6(8(10)13)4-5-14-9/h4-5H,2-3H2,1H3,(H2,10,13)(H,11,12)
Definition date:2015-07-28
Last modified:2016-01-29
Release date:2016-02-03
Identifier:2-(butanoylamino)thiophene-3-carboxamide
55G
55G
Name:4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Formula:C20 H13 N5 O S
SMILES:O=C1Nc5c(C(=C1)c2ccccc2)c(c3cnc(s3)c4cnccc4)nn5
InChi:InChI=1S/C20H13N5OS/c26-16-9-14(12-5-2-1-3-6-12)17-18(24-25-19(17)23-16)15-11-22-20(27-15)13-7-4-8-21-10-13/h1-11H,(H2,23,24,25,26)
Definition date:2015-07-28
Last modified:2016-01-29
Release date:2016-02-03
Identifier:4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
55H
55H
Name:3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Formula:C14 H9 N5 O S
SMILES:O=C1Nc4c(C=C1)c(c3sc(c2cnccc2)nc3)nn4
InChi:InChI=1S/C14H9N5OS/c20-11-4-3-9-12(18-19-13(9)17-11)10-7-16-14(21-10)8-2-1-5-15-6-8/h1-7H,(H2,17,18,19,20)
Definition date:2015-07-28
Last modified:2016-01-29
Release date:2016-02-03
Identifier:3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
H79
H79
Name:[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron
Formula:C20 H15 Fe N4 O2
SMILES:C[CH]1N[CH]([CH](O)[CH]1O)c2cn(CC=CC3([Fe])CCCC3)nn2.C4CCCC4
InChi:InChI=1S/C15H19N4O2.C5H5.Fe/c1-10-14(20)15(21)13(16-10)12-9-19(18-17-12)8-4-7-11-5-2-3-6-11
Definition date:2016-01-13
Last modified:2016-01-29
Release date:2016-02-03
Identifier:[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron
EVO
EVO
Name:(3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one
Formula:C14 H10 N2 O
SMILES:O=C2C(c1c(cccc1)N2)=[C@H]c3cnccc3
InChi:InChI=1S/C14H10N2O/c17-14-12(8-10-4-3-7-15-9-10)11-5-1-2-6-13(11)16-14/h1-9H,(H,16,17)/b12-8+
Definition date:2015-07-24
Last modified:2016-01-29
Release date:2016-02-03
Identifier:(3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one
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
4JX
4JX
Name:N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C19 H24 N4 O2
SMILES:Cc5cc(C)n1c(c(cn1)C(NC2C4CC3CC(CC2C3)(C4)O)=O)n5
InChi:InChI=1S/C19H24N4O2/c1-10-3-11(2)23-17(21-10)15(9-20-23)18(24)22-16-13-4-12-5-14(16)8-19(25,6-12)7-13/h3,9,12-14,16,25H,4-8H2,1-2H3,(H,22,24)/t12-,13-,14+,16-,19-
Definition date:2015-03-24
Last modified:2016-01-29
Release date:2016-02-03
Identifier:N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
4LO
4LO
Name:N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Formula:C30 H39 N7 O3 S
SMILES:CC(C)Oc1c(cc(C)c(c1)C2CCN(C)CC2)Nc5nc(Nc3c(cccc3)S(=O)(=O)C(C)C)c4cnnc4n5
InChi:InChI=1S/C30H39N7O3S/c1-18(2)40-26-16-22(21-11-13-37(6)14-12-21)20(5)15-25(26)33-30-34-28(23-17-31-36-29(23)35-30)32-24-9-7-8-10-27(24)41(38,39)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H3,31,32,33,34,35,36)
Definition date:2015-04-12
Last modified:2016-01-29
Release date:2016-02-03
Identifier:N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
4QJ
4QJ
Name:(11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
Formula:C29 H26 F N7 O
SMILES:CN1C(=O)c2c(Nc3ccccc3)n(Cc4ccc(cc4)c5cccc(F)n5)nc2N6[CH]7CCC[CH]7N=C16
InChi:InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1
Definition date:2016-01-13
Last modified:2016-01-29
Release date:2016-02-03
5KR
5KR
Name:2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid
Formula:C21 H17 Br N2 O5 S
SMILES:c1(cc(c(C)cc1)S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc3c(cccc3)C(O)=O
InChi:InChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27)
Definition date:2015-10-14
Last modified:2016-01-22
Release date:2016-01-27
Identifier:2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid
YC8
YC8
Name:3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid
Formula:C16 H16 N2 O3
SMILES:OC(=O)c1ccncc1NC(=O)CCCc2ccccc2
InChi:InChI=1S/C16H16N2O3/c19-15(8-4-7-12-5-2-1-3-6-12)18-14-11-17-10-9-13(14)16(20)21/h1-3,5-6,9-11H,4,7-8H2,(H,18,19)(H,20,21)
Definition date:2015-11-27
Last modified:2016-01-22
Release date:2016-01-27
Identifier:3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid
VKJ
VKJ
Name:2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)
Formula:C30 H28 N5 O10 P
SMILES:O=P(O)(O)OCC8OC(n7cnc6c7N=C(NC3c2c5c1c4c(ccc1cc2C(O)C(O)C3O)cccc4cc5)NC6=O)CC8O
InChi:InChI=1S/C30H28N5O10P/c36-17-9-19(45-18(17)10-44-46(41,42)43)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(37)27(39)26(23)38/h1-8,11,17-19,23,25-27,36-39H,9-10H2,(H2,41,42,43)(H2,32,33,34,40)/t17-,18+,19+,23-,25+,26+,27-/m0/s1
Definition date:2014-08-27
Last modified:2016-01-22
Release date:2016-01-27
Identifier:2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)
17Y
17Y
Name:(1R,2S)-cyclopentane-1,2-diol
Formula:C5 H10 O2
SMILES:OC1CCCC1O
InChi:InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5+
Definition date:2012-10-29
Last modified:2016-01-22
Release date:2016-01-27
Identifier:(1R,2S)-cyclopentane-1,2-diol
59T
59T
Name:8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:C25 H25 Cl N6 O3
SMILES:n1c(cccc1C)c2ccc(c(c2)Cl)C=3C(=O)N(c4nc(ncc4C=3)NC)CC5OCC(CO5)N
InChi:InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22-
Definition date:2015-08-27
Last modified:2016-01-22
Release date:2016-01-27
Identifier:8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
59U
59U
Name:6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:C28 H32 Cl N7 O
SMILES:c2(ccc(c1cncc(C)n1)cc2Cl)C=5C(N(c4nc(NCCC3CCN(CC3)C)ncc4C=5)CC)=O
InChi:InChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34)
Definition date:2015-08-27
Last modified:2016-01-22
Release date:2016-01-27
Identifier:6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

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