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GJE
GJE
Name:4-azido-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide
Formula:C10 H9 F3 N4 O
SMILES:FC(F)(F)CCNC(=O)c1ccc(cc1)N=[N+]=[N-]
InChi:InChI=1S/C10H9F3N4O/c11-10(12,13)5-6-15-9(18)7-1-3-8(4-2-7)16-17-14/h1-4H,5-6H2,(H,15,18)
Definition date:2018-09-17
Last modified:2018-12-21
Release date:2018-12-26
Identifier:4-azido-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide
L6T
L6T
Name:alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside
Formula:C24 H46 O11
SMILES:C1(OC(C(C(C1O)O)O)COCCCCCCCCCCCC)OC2C(C(C(C(CO)O2)O)O)O
InChi:InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-14-16-18(27)20(29)22(31)24(34-16)35-23-21(30)19(28)17(26)15(13-25)33-23/h15-31H,2-14H2,1H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
Definition date:2018-07-23
Last modified:2018-12-21
Release date:2018-12-26
Identifier:alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside
9ZF
9ZF
Name:1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea
Formula:C17 H19 F3 N2 O
SMILES:C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4CC(C2)CC3C4
InChi:InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)/t8-,9+,10-,11+,16-
Definition date:2018-09-07
Last modified:2018-12-21
Release date:2018-12-26
Identifier:N-[(1R,3S,5r,7r)-tricyclo[3.3.1.1~3,7~]decan-2-yl]-N'-(2,3,4-trifluorophenyl)urea
90C
90C
Name:4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
Formula:C30 H36 N2 O2
SMILES:CC(C)N1CCN(CC1)c2ccc(cc2)C(c3ccc(O)cc3)=C(CCCO)c4ccccc4
InChi:InChI=1S/C30H36N2O2/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(34)17-13-26)29(9-6-22-33)24-7-4-3-5-8-24/h3-5,7-8,10-17,23,33-34H,6,9,18-22H2,1-2H3/b30-29+
Definition date:2017-11-16
Last modified:2018-12-21
Release date:2018-12-26
Identifier:4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
960
960
Name:1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
Formula:C16 H11 Cl N8 O2 S
SMILES:c1(cnn(c1)C)c2cnc3c(c2)n(nc3)S(c5n4nc(Cl)ccc4nc5)(=O)=O
InChi:InChI=1S/C16H11ClN8O2S/c1-23-9-11(6-20-23)10-4-13-12(18-5-10)7-21-25(13)28(26,27)16-8-19-15-3-2-14(17)22-24(15)16/h2-9H,1H3
Definition date:2018-01-04
Last modified:2018-12-21
Release date:2018-12-26
Identifier:1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
2VN
2VN
Name:2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
Formula:C29 H46 N2 O3 S
SMILES:O=C(NC1CCCCC1)N(CCc2ccc(SC(C(=O)O)(C)C)cc2)CCCCC3CCCCC3
InChi:InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
Definition date:2014-02-26
Last modified:2018-12-21
Release date:2018-12-26
Identifier:2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
NY2
NY2
Name:3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one
Formula:C9 H5 Br N6 O3
SMILES:O=[N+](c1c(nnc1)C2=CN3C(N=C2)=C(Br)C(=O)N3)[O-]
InChi:InChI=1S/C9H5BrN6O3/c10-6-8-11-1-4(3-15(8)14-9(6)17)7-5(16(18)19)2-12-13-7/h1-3H,(H,12,13)(H,14,17)
Definition date:2018-01-23
Last modified:2018-12-21
Release date:2018-12-26
Identifier:3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one
E4K
E4K
Name:7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
Formula:C29 H29 N O3
SMILES:Cc1ccccc1c2cccc3c(CCCOc4cccc5CCCCc45)c([nH]c23)C(O)=O
InChi:InChI=1S/C29H29NO3/c1-19-9-2-4-12-21(19)23-14-7-15-24-25(28(29(31)32)30-27(23)24)16-8-18-33-26-17-6-11-20-10-3-5-13-22(20)26/h2,4,6-7,9,11-12,14-15,17,30H,3,5,8,10,13,16,18H2,1H3,(H,31,32)
Definition date:2018-02-19
Last modified:2018-12-21
Release date:2018-12-26
Identifier:7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
E4Q
E4Q
Name:7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
Formula:C34 H35 N5 O3 S
SMILES:Cn1nc(CSCc2nn(C)c(C)c2c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(O)=O)cc1C
InChi:InChI=1S/C34H35N5O3S/c1-21-18-24(36-38(21)3)19-43-20-29-31(22(2)39(4)37-29)28-14-8-13-26-27(33(34(40)41)35-32(26)28)15-9-17-42-30-16-7-11-23-10-5-6-12-25(23)30/h5-8,10-14,16,18,35H,9,15,17,19-20H2,1-4H3,(H,40,41)
Definition date:2018-02-19
Last modified:2018-12-21
Release date:2018-12-26
Identifier:7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
E4W
E4W
Name:AZD5991
Formula:C35 H34 Cl N5 O3 S2
SMILES:Cn1nc2CSCc3cc(CSc4cc(OCCCc5c6ccc(Cl)c(c6n(C)c5C(O)=O)c2c1C)c7ccccc7c4)n(C)n3
InChi:InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
Definition date:2018-02-19
Last modified:2018-12-21
Release date:2018-12-26
27I
27I
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
Formula:C16 H23 N9 O
SMILES:Cn1cc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:InChI=1S/C16H23N9O/c1-24-9-10(8-20-24)11-14(25-6-4-2-3-5-7-25)22-13(17)12(21-11)15(26)23-16(18)19/h8-9H,2-7H2,1H3,(H2,17,22)(H4,18,19,23,26)
Definition date:2018-02-15
Last modified:2018-12-14
Release date:2018-12-19
Identifier:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
28I
28I
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
Formula:C16 H21 N7 O2
SMILES:NC(=N)NC(=O)c1nc(c2cocc2)c(nc1N)N3CCCCCC3
InChi:InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-5-8-25-9-10)14(21-13)23-6-3-1-2-4-7-23/h5,8-9H,1-4,6-7H2,(H2,17,21)(H4,18,19,22,24)
Definition date:2018-02-15
Last modified:2018-12-14
Release date:2018-12-19
Identifier:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
HJG
HJG
Name:2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
Formula:C18 H18 Cl N3 O
SMILES:c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)ccc4Cl
InChi:InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
Definition date:2018-07-05
Last modified:2018-12-14
Release date:2018-12-19
Identifier:2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
G5J
G5J
Name:5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
Formula:C11 H18 N5 O14 P3
SMILES:C3(=NC(c2c(n(C1OC(C(O)C1O)COP(O)(=O)OP(O)(=O)OP(=O)(O)OC)cn2)N3)=O)N
InChi:InChI=1S/C11H18N5O14P3/c1-26-31(20,21)29-33(24,25)30-32(22,23)27-2-4-6(17)7(18)10(28-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
Definition date:2018-05-07
Last modified:2018-12-14
Release date:2018-12-19
Identifier:5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
FWH
FWH
Name:9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
Formula:C25 H20 N2
SMILES:Cn1c2ccccc2c3cc(ccc13)C(=C)c4cc(C)nc5ccccc45
InChi:InChI=1S/C25H20N2/c1-16-14-21(19-8-4-6-10-23(19)26-16)17(2)18-12-13-25-22(15-18)20-9-5-7-11-24(20)27(25)3/h4-15H,2H2,1,3H3
Definition date:2018-08-03
Last modified:2018-12-14
Release date:2018-12-19
Identifier:9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
GQ7
GQ7
Name:[5-(4-aminophenyl)furan-2-yl]methanol
Formula:C11 H11 N O2
SMILES:Nc1ccc(cc1)c2oc(CO)cc2
InChi:InChI=1S/C11H11NO2/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-6,13H,7,12H2
Definition date:2018-05-31
Last modified:2018-12-14
Release date:2018-12-19
Identifier:[5-(4-aminophenyl)furan-2-yl]methanol
GQJ
GQJ
Name:methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate
Formula:C11 H13 N O5
SMILES:COC(=O)[CH]1C[CH](O)CN1C(=O)c2occc2
InChi:InChI=1S/C11H13NO5/c1-16-11(15)8-5-7(13)6-12(8)10(14)9-3-2-4-17-9/h2-4,7-8,13H,5-6H2,1H3/t7-,8+/m1/s1
Definition date:2018-05-31
Last modified:2018-12-14
Release date:2018-12-19
Identifier:methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate
GQM
GQM
Name:5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol
Formula:C10 H10 N2 O2
SMILES:COc1ccc(c(O)c1)c2cc[nH]n2
InChi:InChI=1S/C10H10N2O2/c1-14-7-2-3-8(10(13)6-7)9-4-5-11-12-9/h2-6,13H,1H3,(H,11,12)
Definition date:2018-05-31
Last modified:2018-12-14
Release date:2018-12-19
Identifier:5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol
GQS
GQS
Name:N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
Formula:C9 H8 F N3 S
SMILES:n2nc(Nc1cccc(c1)F)sc2C
InChi:InChI=1S/C9H8FN3S/c1-6-12-13-9(14-6)11-8-4-2-3-7(10)5-8/h2-5H,1H3,(H,11,13)
Definition date:2018-05-31
Last modified:2018-12-14
Release date:2018-12-19
Identifier:N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
F97
F97
Name:N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
Formula:C21 H26 F2 N8
SMILES:c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5
InChi:InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
Definition date:2018-03-16
Last modified:2018-12-14
Release date:2018-12-19
Identifier:N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
ELQ
ELQ
Name:[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
Formula:C12 H14 F2 N2 O
SMILES:CN1CCN(CC1)C(=O)c2ccc(F)c(F)c2
InChi:InChI=1S/C12H14F2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3
Definition date:2018-03-27
Last modified:2018-12-14
Release date:2018-12-19
Identifier:[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
H28
H28
Name:(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
Formula:C23 H18 Cl2 F N3 O2
SMILES:Fc1c(Cl)cccc1[CH]2[CH]3[CH](C=NC3=O)N(CC4CC4)[C]25C(=O)Nc6cc(Cl)ccc56
InChi:InChI=1S/C23H18Cl2FN3O2/c24-12-6-7-14-16(8-12)28-22(31)23(14)19(13-2-1-3-15(25)20(13)26)18-17(9-27-21(18)30)29(23)10-11-4-5-11/h1-3,6-9,11,17-19H,4-5,10H2,(H,28,31)/t17-,18+,19-,23+/m0/s1
Definition date:2018-11-07
Last modified:2018-12-14
Release date:2018-12-19
Identifier:(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
K04
K04
Name:(2S,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name)
Formula:C8 H11 N3 O2 S
SMILES:n2cc(NC(C1OCCC1C)=O)sn2
InChi:InChI=1S/C8H11N3O2S/c1-5-2-3-13-7(5)8(12)10-6-4-9-11-14-6/h4-5,7H,2-3H2,1H3,(H,10,12)/t5-,7-/m0/s1
Definition date:2018-10-25
Last modified:2018-12-14
Release date:2018-12-19
Identifier:(2S,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name)
K07
K07
Name:5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine
Formula:C10 H14 Cl N3 O
SMILES:n2c(N(CC1COCC1)C)c(cnc2)Cl
InChi:InChI=1S/C10H14ClN3O/c1-14(5-8-2-3-15-6-8)10-9(11)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3/t8-/m1/s1
Definition date:2018-10-25
Last modified:2018-12-14
Release date:2018-12-19
Identifier:5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine
K0A
K0A
Name:(2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone
Formula:C10 H14 N2 O S
SMILES:N1(CCCC1)C(=O)c2c(sc(n2)C)C
InChi:InChI=1S/C10H14N2OS/c1-7-9(11-8(2)14-7)10(13)12-5-3-4-6-12/h3-6H2,1-2H3
Definition date:2018-10-25
Last modified:2018-12-14
Release date:2018-12-19
Identifier:(2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone

226707

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