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SW5
SW5
表記:3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:C22 H22 F N5
SMILES:Fc1ccc(Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5)cc1
InChi:InChI=1S/C22H22FN5/c23-19-3-1-15(2-4-19)9-17-12-26-22-21(17)10-16(11-25-22)18-13-27-28(14-18)20-5-7-24-8-6-20/h1-4,10-14,20,24H,5-9H2,(H,25,26)
定義日:2020-12-02
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
SW8
SW8
表記:3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:C22 H22 F N5
SMILES:Fc1cccc(Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5)c1
InChi:InChI=1S/C22H22FN5/c23-19-3-1-2-15(9-19)8-17-12-26-22-21(17)10-16(11-25-22)18-13-27-28(14-18)20-4-6-24-7-5-20/h1-3,9-14,20,24H,4-8H2,(H,25,26)
定義日:2020-12-02
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
SWB
SWB
表記:3-(3-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1~{H}-pyrrolo[3,4-b]pyrrol-6-one
組成式:C14 H12 N4 O
SMILES:Cc1c[nH]c2ncc(cc12)c3c[nH]c4C(=O)NCc34
InChi:InChI=1S/C14H12N4O/c1-7-3-16-13-9(7)2-8(4-17-13)10-5-15-12-11(10)6-18-14(12)19/h2-5,15H,6H2,1H3,(H,16,17)(H,18,19)
定義日:2020-12-02
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:3-(3-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one
SWK
SWK
表記:3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:C22 H22 F N5
SMILES:Fc1ccccc1Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
InChi:InChI=1S/C22H22FN5/c23-21-4-2-1-3-15(21)9-17-12-26-22-20(17)10-16(11-25-22)18-13-27-28(14-18)19-5-7-24-8-6-19/h1-4,10-14,19,24H,5-9H2,(H,25,26)
定義日:2020-12-02
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
SWN
SWN
表記:3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:C22 H23 N5
SMILES:C1CC(CCN1)n2cc(cn2)c3cnc4[nH]cc(Cc5ccccc5)c4c3
InChi:InChI=1S/C22H23N5/c1-2-4-16(5-3-1)10-18-13-25-22-21(18)11-17(12-24-22)19-14-26-27(15-19)20-6-8-23-9-7-20/h1-5,11-15,20,23H,6-10H2,(H,24,25)
定義日:2020-12-02
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
QWN
QWN
表記:6-bromanyl-5-chloranyl-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
組成式:C5 H2 Br Cl N4
SMILES:Clc1nc2nn[nH]c2cc1Br
InChi:InChI=1S/C5H2BrClN4/c6-2-1-3-5(8-4(2)7)10-11-9-3/h1H,(H,8,9,10,11)
定義日:2020-08-14
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:6-bromanyl-5-chloranyl-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
QWW
QWW
表記:5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
組成式:C5 H Br3 N4
SMILES:Brc1nc2nn[nH]c2c(Br)c1Br
InChi:InChI=1S/C5HBr3N4/c6-1-2(7)4(8)9-5-3(1)10-12-11-5/h(H,9,10,11,12)
定義日:2020-08-17
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
QX2
QX2
表記:5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine
組成式:C6 H2 Br3 N3
SMILES:Brc1nc2nc[nH]c2c(Br)c1Br
InChi:InChI=1S/C6H2Br3N3/c7-2-3(8)5(9)12-6-4(2)10-1-11-6/h1H,(H,10,11,12)
定義日:2020-08-18
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine
VUG
VUG
表記:1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine
組成式:C22 H29 N3
SMILES:c4cc(N1CCN(CC1)C3CCC(c2cccc(C)c2)CC3)cnc4
InChi:InChI=1S/C22H29N3/c1-18-4-2-5-20(16-18)19-7-9-21(10-8-19)24-12-14-25(15-13-24)22-6-3-11-23-17-22/h2-6,11,16-17,19,21H,7-10,12-15H2,1H3/t19-,21+
定義日:2020-09-16
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine
VUJ
VUJ
表記:5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one
組成式:C23 H29 N3 O
SMILES:C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=CC(NC=4)=O
InChi:InChI=1S/C23H29N3O/c1-18-3-2-4-21(15-18)20-6-8-22(9-7-20)26-13-11-25(12-14-26)17-19-5-10-23(27)24-16-19/h2-6,8,10,15-16,20,22H,7,9,11-14,17H2,1H3,(H,24,27)/t20-,22+/m0/s1
定義日:2020-09-16
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one
VUM
VUM
表記:5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
組成式:C23 H28 F3 N3 O2
SMILES:C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc(ccc3)C(F)(F)F)CC4)=O
InChi:InChI=1S/C23H28F3N3O2/c24-23(25,26)19-3-1-2-18(14-19)22(31)8-6-20(7-9-22)29-12-10-28(11-13-29)16-17-4-5-21(30)27-15-17/h1-5,14-15,20,31H,6-13,16H2,(H,27,30)/t20-,22-
定義日:2020-09-16
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
WCS
WCS
表記:6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine
組成式:C22 H30 N6 O3 S
SMILES:c1(ccc(cc1)OCCCN(C)C)c2nc(S(C)(=O)=O)nc(c2)NCCCn3cccn3
InChi:InChI=1S/C22H30N6O3S/c1-27(2)13-6-16-31-19-9-7-18(8-10-19)20-17-21(26-22(25-20)32(3,29)30)23-11-4-14-28-15-5-12-24-28/h5,7-10,12,15,17H,4,6,11,13-14,16H2,1-3H3,(H,23,25,26)
定義日:2020-10-14
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine
WCV
WCV
表記:cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
組成式:C20 H21 N5 O
SMILES:c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC4)=O
InChi:InChI=1S/C20H21N5O/c1-2-10-21-20-22-11-9-18(24-20)23-16-8-7-14-4-3-12-25(17(14)13-16)19(26)15-5-6-15/h1,7-9,11,13,15H,3-6,10,12H2,(H2,21,22,23,24)
定義日:2020-10-14
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
VYM
VYM
表記:(7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone
組成式:C13 H16 N2 O
SMILES:C(C1CC1)(=O)N3CCCc2ccc(cc23)N
InChi:InChI=1S/C13H16N2O/c14-11-6-5-9-2-1-7-15(12(9)8-11)13(16)10-3-4-10/h5-6,8,10H,1-4,7,14H2
定義日:2020-09-22
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:(7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone
S9Q
S9Q
表記:5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one
組成式:C16 H14 Cl F3 N4 O2
SMILES:FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
InChi:InChI=1S/C16H14ClF3N4O2/c17-14-12(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-11(10)16(18,19)20/h1-4,7H,5-6,8-9H2,(H,22,26)
定義日:2020-11-13
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one
KLK
KLK
表記:~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
組成式:C12 H16 N2 O2
SMILES:CNC(=O)c1[nH]c(C)c2C(=O)CCCCc12
InChi:InChI=1S/C12H16N2O2/c1-7-10-8(5-3-4-6-9(10)15)11(14-7)12(16)13-2/h14H,3-6H2,1-2H3,(H,13,16)
定義日:2019-06-05
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
QBK
QBK
表記:5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione
組成式:C5 H2 N4 O2 S
SMILES:NC1=NC(=O)C2=NC(=O)SC2=N1
InChi:InChI=1S/C5H2N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H2,6,8,10)
定義日:2020-06-02
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione
RJH
RJH
表記:1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea
組成式:C21 H25 Cl N6 O4
SMILES:COC[CH]1COCCN1c2n3nc(C)cc3ncc2NC(=O)Nc4ccc(OC)c(Cl)c4
InChi:InChI=1S/C21H25ClN6O4/c1-13-8-19-23-10-17(25-21(29)24-14-4-5-18(31-3)16(22)9-14)20(28(19)26-13)27-6-7-32-12-15(27)11-30-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H2,24,25,29)/t15-/m0/s1
定義日:2020-09-30
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea
RJK
RJK
表記:1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea
組成式:C20 H19 Br Cl N5 O2
SMILES:NCc1cnn(c1)c2ccc(NC(=O)N[CH]3COc4ccc(Br)cc4C3)cc2Cl
InChi:InChI=1S/C20H19BrClN5O2/c21-14-1-4-19-13(5-14)6-16(11-29-19)26-20(28)25-15-2-3-18(17(22)7-15)27-10-12(8-23)9-24-27/h1-5,7,9-10,16H,6,8,11,23H2,(H2,25,26,28)/t16-/m1/s1
定義日:2020-09-30
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea
P5E
P5E
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C9 H15 N2 O14 P3 S
SMILES:O[CH]1[CH](O)[CH](O[CH]1CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
InChi:InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(23-8)3-22-28(21,29)25-27(19,20)24-26(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,29)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-,28+/m1/s1
定義日:2020-04-15
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate
P72
P72
表記:4-oxidanylbenzenecarboximidamide
組成式:C7 H8 N2 O
SMILES:NC(=N)c1ccc(O)cc1
InChi:InChI=1S/C7H8N2O/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H3,8,9)
定義日:2020-04-16
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:4-oxidanylbenzenecarboximidamide
VCJ
VCJ
表記:tetrakis(4-fluorophenyl)phosphanium
組成式:C24 H16 F4 P
SMILES:c1c(ccc(c1)F)[P+](c2ccc(cc2)F)(c3ccc(F)cc3)c4ccc(cc4)F
InChi:InChI=1S/C24H16F4P/c25-17-1-9-21(10-2-17)29(22-11-3-18(26)4-12-22,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24/h1-16H/q+1
定義日:2020-07-28
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:tetrakis(4-fluorophenyl)phosphanium
Q1V
Q1V
表記:2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
組成式:C21 H26 N13 O12 P2
SMILES:OP([n+]4c(n(P(O)(OC1COC(C1O)n2c3c(nc2)C(NC(N)=N3)=O)=O)cc4)N)(OC5C(C(OC5)n7c6N=C(N)NC(=O)c6nc7)O)=O
InChi:InChI=1S/C21H25N13O12P2/c22-19-27-13-9(15(37)29-19)25-5-31(13)17-11(35)7(3-43-17)45-47(39,40)33-1-2-34(21(33)24)48(41,42)46-8-4-44-18(12(8)36)32-6-26-10-14(32)28-20(23)30-16(10)38/h1-2,5-8,11-12,17-18,24,35-36H,3-4H2,(H8,22,23,27,28,29,30,37,38,39,40,41,42)/p+1/t7-,8-,11+,12+,17+,18+/m0/s1
定義日:2019-09-06
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
SJG
SJG
表記:ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
組成式:C28 H30 N6 O3
SMILES:CCOC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12
InChi:InChI=1S/C28H30N6O3/c1-3-36-28(35)34-23-10-4-8-21-20(23)12-11-18(2)25(21)37-26-22(9-6-15-30-26)24-13-16-31-27(33-24)32-19-7-5-14-29-17-19/h4,6,8-13,15-16,19,29H,3,5,7,14,17H2,1-2H3,(H,34,35)(H,31,32,33)/t19-/m0/s1
定義日:2020-03-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
SJK
SJK
表記:5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
組成式:C9 H11 N3 O2 S2
SMILES:SCCNC(=O)C1=CN=C2SCCN2C1=O
InChi:InChI=1S/C9H11N3O2S2/c13-7(10-1-3-15)6-5-11-9-12(8(6)14)2-4-16-9/h5,15H,1-4H2,(H,10,13)
定義日:2020-11-17
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

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