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DO9
DO9
表記:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
組成式:C19 H15 N5 S2
SMILES:S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
InChi:InChI=1S/C19H15N5S2/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)
定義日:2019-08-20
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
Y35
Y35
表記:(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-)
組成式:C44 H46 B N4 O5
SMILES:O=C(N2CCC(c1cc(ccc1)CN)CC2)c3cccc(c3)c4cc(ccc4)[B-]5(Oc6c(O5)cc(cc6)C(=O)N7CCC(CC7)c8cc(ccc8)CN)O
InChi:InChI=1S/C44H46BN4O5/c46-28-30-5-1-7-34(23-30)32-15-19-48(20-16-32)43(50)38-11-3-9-36(25-38)37-10-4-12-40(26-37)45(52)53-41-14-13-39(27-42(41)54-45)44(51)49-21-17-33(18-22-49)35-8-2-6-31(24-35)29-47/h1-14,23-27,32-33,52H,15-22,28-29,46-47H2/q-1/t45-/m1/s1
定義日:2019-05-20
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-)
DU6
DU6
表記:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
組成式:C19 H15 N5 O S
SMILES:O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
InChi:InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)
定義日:2019-08-27
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
DYC
DYC
表記:3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole
組成式:C11 H7 Br N2 S
SMILES:Brc1ccc(cc1)c2csc3nccn23
InChi:InChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-7H
定義日:2019-09-18
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole
R0D
R0D
表記:(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
組成式:C21 H19 Cl N2 O3
SMILES:C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O
InChi:InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1
定義日:2020-01-21
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
R0G
R0G
表記:4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
組成式:C21 H23 N3 O
SMILES:c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4)C#N
InChi:InChI=1S/C21H23N3O/c22-13-15-7-9-18(10-8-15)25-21-19-6-2-1-4-16(19)12-20(21)24-11-3-5-17(23)14-24/h1-2,4,6-10,17,20-21H,3,5,11-12,14,23H2/t17-,20-,21-/m1/s1
定義日:2020-01-21
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
HYO
HYO
表記:[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
組成式:C17 H23 N O3
SMILES:CN1[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
InChi:InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1
定義日:2020-01-02
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-oxidanyl-2-phenyl-propanoate
S9Y
S9Y
表記:2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
組成式:C18 H39 N O6 P
SMILES:CCCCCCCCCC(=O)O[CH](C)CO[P](O)(=O)OCC[N+](C)(C)C
InChi:InChI=1S/C18H38NO6P/c1-6-7-8-9-10-11-12-13-18(20)25-17(2)16-24-26(21,22)23-15-14-19(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1
定義日:2020-03-06
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
SBJ
SBJ
表記:[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate
組成式:C31 H62 N O8 P
SMILES:CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
InChi:InChI=1S/C31H62NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,35,36)/t29-/m0/s1
定義日:2020-03-06
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate
SBM
SBM
表記:2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
組成式:C30 H61 N O8 P
SMILES:CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
InChi:InChI=1S/C30H60NO8P/c1-6-8-10-12-14-15-17-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-16-13-11-9-7-2/h28H,6-27H2,1-5H3/p+1/t28-/m0/s1
定義日:2020-03-06
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
SIW
SIW
表記:Keggin (STA)
組成式:O40 Si W12
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.O1[W]234O[W]567O[W]89%10O[W]1%11%12O[W]%13%14(O8)O[W]%15%16%17O[W]%18(O2)(O%11)O[W]%19%20(O[W]%21(O3)(O5)O[W]%22%23(O%19)O[W]%24(O6)(O9)O[W](O%13)(O%15)(O%22)[O]%23%24[Si]([O]47%21)([O]%10%12%14)[O]%16%18%20)O%17
InChi:InChI=1S/O4Si.12H2O.24O.12W/c1-5(2,3)4
定義日:2019-02-21
最終更新日:2020-03-13
公開日:2020-03-18
RL4
RL4
表記:(5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
組成式:C29 H33 N O2
SMILES:CC1CCCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
InChi:InChI=1S/C29H33NO2/c1-21-6-5-17-30(21)18-19-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-20-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,20-21,27,29,31H,5-6,11,15,17-19H2,1H3/t21-,27-,29+/m1/s1
定義日:2020-02-13
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:(5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
Q5A
Q5A
表記:N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
組成式:C19 H23 F N4 O2 S
SMILES:Cc1nc(sc1)NC(C2CCN(CC2)C(N(C)Cc3ccc(cc3)F)=O)=O
InChi:InChI=1S/C19H23FN4O2S/c1-13-12-27-18(21-13)22-17(25)15-7-9-24(10-8-15)19(26)23(2)11-14-3-5-16(20)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,21,22,25)
定義日:2019-09-23
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
JHK
JHK
表記:~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide
組成式:C21 H19 N5 O
SMILES:CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34
InChi:InChI=1S/C21H19N5O/c1-25(2)21(27)14-26-13-18(10-24-26)15-3-5-16(6-4-15)19-12-23-9-17-7-8-22-11-20(17)19/h3-13H,14H2,1-2H3
定義日:2019-02-26
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide
JHW
JHW
表記:8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one
組成式:C17 H12 N4 O S
SMILES:O=C1N(C=Nc2ccc3nc(sc3c12)c4cccnc4)C5CC5
InChi:InChI=1S/C17H12N4OS/c22-17-14-12(19-9-21(17)11-3-4-11)5-6-13-15(14)23-16(20-13)10-2-1-7-18-8-10/h1-2,5-9,11H,3-4H2
定義日:2019-02-27
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one
JJ2
JJ2
表記:1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one
組成式:C18 H19 Cl2 N3 O
SMILES:CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O
InChi:InChI=1S/C18H19Cl2N3O/c1-21(2)9-10-22-8-6-17-14(18(22)24)5-7-23(17)12-13-3-4-15(19)16(20)11-13/h3-8,11H,9-10,12H2,1-2H3
定義日:2019-02-27
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one
JJ5
JJ5
表記:1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one
組成式:C14 H10 Cl2 N2 O
SMILES:Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl
InChi:InChI=1S/C14H10Cl2N2O/c15-11-2-1-9(7-12(11)16)8-18-6-4-10-13(18)3-5-17-14(10)19/h1-2,4-7H,3,8H2
定義日:2019-02-27
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one
JJ8
JJ8
表記:1-[(3,4-dichlorophenyl)methyl]imidazole
組成式:C10 H8 Cl2 N2
SMILES:Clc1ccc(Cn2ccnc2)cc1Cl
InChi:InChI=1S/C10H8Cl2N2/c11-9-2-1-8(5-10(9)12)6-14-4-3-13-7-14/h1-5,7H,6H2
定義日:2019-02-27
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:1-[(3,4-dichlorophenyl)methyl]imidazole
JC8
JC8
表記:6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide
組成式:C17 H17 F N4 O
SMILES:NC(=O)c1ccc(nc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
InChi:InChI=1S/C17H17FN4O/c18-16-13(14-3-1-9(7-20-14)17(19)23)5-10(8-21-16)12-6-11-2-4-15(12)22-11/h1,3,5,7-8,11-12,15,22H,2,4,6H2,(H2,19,23)/t11-,12+,15+/m0/s1
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide
JCE
JCE
表記:5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine
組成式:C17 H15 N5
SMILES:Nc1cc([nH]n1)c2ccc3ccn(Cc4ccccn4)c3c2
InChi:InChI=1S/C17H15N5/c18-17-10-15(20-21-17)13-5-4-12-6-8-22(16(12)9-13)11-14-3-1-2-7-19-14/h1-10H,11H2,(H3,18,20,21)
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine
JCK
JCK
表記:5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C24 H24 N6
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N
InChi:InChI=1S/C24H24N6/c25-14-21-23(27-28-24(21)26)20-8-7-19-9-12-30(22(19)13-20)16-18-5-3-17(4-6-18)15-29-10-1-2-11-29/h3-9,12-13H,1-2,10-11,15-16H2,(H3,26,27,28)
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JCW
JCW
表記:2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide
組成式:C17 H17 F N4 O
SMILES:NC(=O)c1ccnc(c1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
InChi:InChI=1S/C17H17FN4O/c18-16-13(15-6-9(17(19)23)3-4-20-15)5-10(8-21-16)12-7-11-1-2-14(12)22-11/h3-6,8,11-12,14,22H,1-2,7H2,(H2,19,23)/t11-,12+,14+/m0/s1
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide
JCZ
JCZ
表記:3-(1~{H}-indol-6-yl)-1~{H}-pyrazol-5-amine
組成式:C11 H10 N4
SMILES:Nc1[nH]nc(c1)c2ccc3cc[nH]c3c2
InChi:InChI=1S/C11H10N4/c12-11-6-10(14-15-11)8-2-1-7-3-4-13-9(7)5-8/h1-6,13H,(H3,12,14,15)
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:3-(1~{H}-indol-6-yl)-1~{H}-pyrazol-5-amine
JD2
JD2
表記:5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C18 H14 N6
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N
InChi:InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)13-5-4-12-6-8-24(16(12)9-13)11-14-3-1-2-7-21-14/h1-9H,11H2,(H3,20,22,23)
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JDH
JDH
表記:5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C25 H27 N7
SMILES:CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
InChi:InChI=1S/C25H27N7/c1-30-10-12-31(13-11-30)16-18-2-4-19(5-3-18)17-32-9-8-20-6-7-21(14-23(20)32)24-22(15-26)25(27)29-28-24/h2-9,14H,10-13,16-17H2,1H3,(H3,27,28,29)
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

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