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A3H
A3H
Name:4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
Formula:C19 H16 N6
SMILES:Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1
InChi:InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
Definition date:2017-08-10
Last modified:2017-10-20
Release date:2017-10-25
Identifier:4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
A3K
A3K
Name:6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
Formula:C15 H12 N4
SMILES:Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23
InChi:InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)
Definition date:2017-08-10
Last modified:2017-10-20
Release date:2017-10-25
Identifier:6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
A3Q
A3Q
Name:4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
Formula:C14 H9 N3 O
SMILES:Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23
InChi:InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)
Definition date:2017-08-10
Last modified:2017-10-20
Release date:2017-10-25
Identifier:4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
Q2N
Q2N
Name:2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
Formula:C16 H12 F N3 O S
SMILES:Fc1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1
InChi:InChI=1S/C16H12FN3OS/c17-12-6-4-11(5-7-12)9-15(21)20-16-19-14(10-22-16)13-3-1-2-8-18-13/h1-8,10H,9H2,(H,19,20,21)
Definition date:2017-01-27
Last modified:2017-10-20
Release date:2017-10-25
Identifier:2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
C7Y
C7Y
Name:N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
Formula:C19 H20 N8
SMILES:c1(nc2c(cc1)ncc2)C(C)Nc3nccc(n3)Nc5cc(C4CC4)nn5
InChi:InChI=1S/C19H20N8/c1-11(13-4-5-14-15(23-13)6-8-20-14)22-19-21-9-7-17(25-19)24-18-10-16(26-27-18)12-2-3-12/h4-12,20H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t11-/m0/s1
Definition date:2017-09-18
Last modified:2017-10-20
Release date:2017-10-25
Identifier:N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
RD1
RD1
Name:{[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid)
Formula:C11 H13 O10 P3
SMILES:c1cc(cc2c1cc(cc2)C(P(O)(=O)O)P(O)(=O)O)OP(=O)(O)O
InChi:InChI=1S/C11H13O10P3/c12-22(13,14)11(23(15,16)17)9-2-1-8-6-10(21-24(18,19)20)4-3-7(8)5-9/h1-6,11H,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
Definition date:2016-10-13
Last modified:2017-10-20
Release date:2017-10-25
Identifier:{[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid)
RD2
RD2
Name:[(6-hydroxynaphthalen-2-yl)methylene]bis(phosphonic acid)
Formula:C11 H12 O7 P2
SMILES:Oc1ccc2c(c1)ccc(C(P(O)(O)=O)P(O)(=O)O)c2
InChi:InChI=1S/C11H12O7P2/c12-10-4-3-7-5-9(2-1-8(7)6-10)11(19(13,14)15)20(16,17)18/h1-6,11-12H,(H2,13,14,15)(H2,16,17,18)
Definition date:2016-10-13
Last modified:2017-10-20
Release date:2017-10-25
Identifier:[(6-hydroxynaphthalen-2-yl)methylene]bis(phosphonic acid)
RD3
RD3
Name:{[4-(phosphonooxy)phenyl]methylene}bis(phosphonic acid)
Formula:C7 H11 O10 P3
SMILES:C(c1ccc(cc1)OP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChi:InChI=1S/C7H11O10P3/c8-18(9,10)7(19(11,12)13)5-1-3-6(4-2-5)17-20(14,15)16/h1-4,7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)
Definition date:2016-10-14
Last modified:2017-10-20
Release date:2017-10-25
Identifier:{[4-(phosphonooxy)phenyl]methylene}bis(phosphonic acid)
CQ7
CQ7
Name:4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide
Formula:C28 H28 N6 O4
SMILES:Cc1nc2c(o1)cc(cc2)c3cnc5c3c(nc(Nc4c(OC)cc(cc4)C(NC)=O)n5)OC6CCCC6
InChi:InChI=1S/C28H28N6O4/c1-15-31-21-10-8-16(12-23(21)37-15)19-14-30-25-24(19)27(38-18-6-4-5-7-18)34-28(33-25)32-20-11-9-17(26(35)29-2)13-22(20)36-3/h8-14,18H,4-7H2,1-3H3,(H,29,35)(H2,30,32,33,34)
Definition date:2017-09-28
Last modified:2017-10-20
Release date:2017-10-25
Identifier:4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide
8WB
8WB
Name:2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
Formula:C17 H18 O5
SMILES:COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC
InChi:InChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3
Definition date:2017-03-16
Last modified:2017-10-20
Release date:2017-10-25
Identifier:2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
8WE
8WE
Name:(2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
Formula:C29 H45 N O6
SMILES:CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2C[CH](C)C[CH](CCCC(=O)C[CH](C)CCCC(=O)O1)O2)C
InChi:InChI=1S/C29H45NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-7,13,18,20-21,24-26,29,34H,8-12,14-17,19H2,1-4H3,(H,30,32)/b6-5+,13-7-,22-18+/t20-,21-,24+,25+,26+,29+/m1/s1
Definition date:2017-03-16
Last modified:2017-10-20
Release date:2017-10-25
Identifier:(2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
8JM
8JM
Name:4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol
Formula:C20 H18 N4 O
SMILES:c3(ncc(c1cc2c(cc1)nnc2)c(CC)c3c4ccc(cc4)O)N
InChi:InChI=1S/C20H18N4O/c1-2-16-17(13-5-8-18-14(9-13)10-23-24-18)11-22-20(21)19(16)12-3-6-15(25)7-4-12/h3-11,25H,2H2,1H3,(H2,21,22)(H,23,24)
Definition date:2017-02-09
Last modified:2017-10-20
Release date:2017-10-25
Identifier:4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol
8JP
8JP
Name:6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide
Formula:C20 H20 N4 O2
SMILES:c2(c1ccc(C(=O)NC)nc1)cnc(c(c2CC)c3ccc(cc3)O)N
InChi:InChI=1S/C20H20N4O2/c1-3-15-16(13-6-9-17(23-10-13)20(26)22-2)11-24-19(21)18(15)12-4-7-14(25)8-5-12/h4-11,25H,3H2,1-2H3,(H2,21,24)(H,22,26)
Definition date:2017-02-09
Last modified:2017-10-20
Release date:2017-10-25
Identifier:6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide
92V
92V
Name:1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
Formula:C15 H16 F3 N3 O2 S
SMILES:c1c(ccc(c1)n2c(c(cn2)C(NCCCS)=O)C(F)(F)F)OC
InChi:InChI=1S/C15H16F3N3O2S/c1-23-11-5-3-10(4-6-11)21-13(15(16,17)18)12(9-20-21)14(22)19-7-2-8-24/h3-6,9,24H,2,7-8H2,1H3,(H,19,22)
Definition date:2017-03-30
Last modified:2017-10-20
Release date:2017-10-25
Identifier:1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
6XT
6XT
Name:~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
Formula:C18 H20 N6 O
SMILES:CC(=O)Nc1cc(Nc2cc(NC3CC3)n4nccc4n2)ccc1C
InChi:InChI=1S/C18H20N6O/c1-11-3-4-14(9-15(11)20-12(2)25)21-16-10-18(22-13-5-6-13)24-17(23-16)7-8-19-24/h3-4,7-10,13,22H,5-6H2,1-2H3,(H,20,25)(H,21,23)
Definition date:2016-07-19
Last modified:2017-10-20
Release date:2017-10-25
Identifier:~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
HYV
HYV
Name:[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
Formula:C24 H29 N5 O S
SMILES:O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4)Cc5ccccc5
InChi:InChI=1S/C24H29N5OS/c30-22(27-14-8-20(9-15-27)18-19-6-2-1-3-7-19)21-10-16-29(17-11-21)24-26-25-23(31-24)28-12-4-5-13-28/h1-7,12-13,20-21H,8-11,14-18H2
Definition date:2017-01-27
Last modified:2017-10-20
Release date:2017-10-25
Identifier:[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
7EJ
7EJ
Name:1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide
Formula:C30 H44 N4 O4
SMILES:C(CCn3c(C(N(CC(C)C)C2CNCC(C(=O)N1CCOCC1)C2)=O)ccc3c4ccccc4)COC
InChi:InChI=1S/C30H44N4O4/c1-23(2)22-34(26-19-25(20-31-21-26)29(35)32-14-17-38-18-15-32)30(36)28-12-11-27(24-9-5-4-6-10-24)33(28)13-7-8-16-37-3/h4-6,9-12,23,25-26,31H,7-8,13-22H2,1-3H3/t25-,26+/m1/s1
Definition date:2016-10-14
Last modified:2017-10-13
Release date:2017-10-18
Identifier:1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide
7EK
7EK
Name:5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
Formula:C28 H42 N6 O4
SMILES:C(COC)CCc3c(C(N(CC(C)C)C2CNCC(C(N1CCOCC1)=O)C2)=O)nnn3c4ccccc4
InChi:InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1
Definition date:2016-10-14
Last modified:2017-10-13
Release date:2017-10-18
Identifier:5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
7EZ
7EZ
Name:(4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid
Formula:C22 H34 O4
SMILES:CC[C@H]=[C@H]CC(O)C(O)C[C@H]=CC/C=CC/C=CC/C=CCCC(=O)O
InChi:InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12-/t20-,21-/m1/s1
Definition date:2016-10-17
Last modified:2017-10-13
Release date:2017-10-18
Identifier:(4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid
7FN
7FN
Name:2,5 Furan Dicarboxylic Acid
Formula:C6 H4 O5
SMILES:OC(=O)c1ccc(o1)C(O)=O
InChi:InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
Definition date:2016-09-23
Last modified:2017-10-13
Release date:2017-10-18
Identifier:furan-2,5-dicarboxylic acid
LDG
LDG
Name:2'-deoxy-N-[(1,3-dimethoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]guanosine 5'-(dihydrogen phosphate)
Formula:C27 H26 N5 O11 P
SMILES:O=C5c1c(cc(c(c1OC)CNC4=Nc3n(C2CC(C(COP(O)(=O)O)O2)O)cnc3C(N4)=O)OC)C(=O)c6c5cccc6
InChi:InChI=1S/C27H26N5O11P/c1-40-17-7-14-20(23(35)13-6-4-3-5-12(13)22(14)34)24(41-2)15(17)9-28-27-30-25-21(26(36)31-27)29-11-32(25)19-8-16(33)18(43-19)10-42-44(37,38)39/h3-7,11,16,18-19,33H,8-10H2,1-2H3,(H2,37,38,39)(H2,28,30,31,36)/t16-,18+,19+/m0/s1
Definition date:2017-06-15
Last modified:2017-10-13
Release date:2017-10-18
Identifier:2'-deoxy-N-[(1,3-dimethoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]guanosine 5'-(dihydrogen phosphate)
87U
87U
Name:(3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(4-fluorophenyl)carbonylphenyl]methylidene]piperazine-2,5-dione
Formula:C26 H23 F N4 O3
SMILES:CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccc(F)cc4
InChi:InChI=1S/C26H23FN4O3/c1-26(2,3)23-19(28-14-29-23)13-21-25(34)30-20(24(33)31-21)12-15-5-4-6-17(11-15)22(32)16-7-9-18(27)10-8-16/h4-14H,1-3H3,(H,28,29)(H,30,34)(H,31,33)/b20-12-,21-13-
Definition date:2017-05-15
Last modified:2017-10-13
Release date:2017-10-18
Identifier:(3~{Z},6~{Z})-3-[(4-~{tert}-butyl-1~{H}-imidazol-5-yl)methylidene]-6-[[3-(4-fluorophenyl)carbonylphenyl]methylidene]piperazine-2,5-dione
9JD
9JD
Name:methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate
Formula:C29 H40 F N3 O5
SMILES:c2(cccc(C(O)(CCCNC(=O)OC)C1CCCN(C1)C(=O)CC(O)CN)c2c3cccc(CC)c3)F
InChi:InChI=1S/C29H40FN3O5/c1-3-20-8-4-9-21(16-20)27-24(11-5-12-25(27)30)29(37,13-7-14-32-28(36)38-2)22-10-6-15-33(19-22)26(35)17-23(34)18-31/h4-5,8-9,11-12,16,22-23,34,37H,3,6-7,10,13-15,17-19,31H2,1-2H3,(H,32,36)/t22-,23+,29+/m1/s1
Definition date:2017-05-15
Last modified:2017-10-13
Release date:2017-10-18
Identifier:methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate
7O7
7O7
Name:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:C33 H42 N4 O7 S2
SMILES:c2(nc1ccc(cc1s2)S(N(CC(C)C)CC(C(Cc3ccccc3)NC(=O)OC5C6COC4C6CC5CO4)O)(=O)=O)NC7CC7
InChi:InChI=1S/C33H42N4O7S2/c1-19(2)15-37(46(40,41)23-10-11-26-29(14-23)45-32(35-26)34-22-8-9-22)16-28(38)27(12-20-6-4-3-5-7-20)36-33(39)44-30-21-13-24-25(30)18-43-31(24)42-17-21/h3-7,10-11,14,19,21-22,24-25,27-28,30-31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,25-,27+,28-,30+,31+/m1/s1
Definition date:2016-11-21
Last modified:2017-10-13
Release date:2017-10-18
Identifier:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
7OA
7OA
Name:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
Formula:C33 H40 F2 N4 O7 S2
SMILES:c1c(cc(cc1F)F)CC(C(CN(CC(C)C)S(c2ccc3c(c2)sc(n3)NC4CC4)(=O)=O)O)NC(=O)OC5C7COC6C7CC5CO6
InChi:InChI=1S/C33H40F2N4O7S2/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)47-32(37-26)36-22-3-4-22)14-28(40)27(9-18-7-20(34)11-21(35)8-18)38-33(41)46-30-19-10-24-25(30)16-45-31(24)44-15-19/h5-8,11-12,17,19,22,24-25,27-28,30-31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,25-,27+,28-,30+,31+/m1/s1
Definition date:2016-11-21
Last modified:2017-10-13
Release date:2017-10-18
Identifier:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

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