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PJD
PJD
表記:1,3-dichloro-2-[(methylsulfonyl)methyl]benzene
組成式:C8 H8 Cl2 O2 S
SMILES:c1(c(cccc1Cl)Cl)CS(C)(=O)=O
InChi:InChI=1S/C8H8Cl2O2S/c1-13(11,12)5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3
定義日:2019-08-07
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:1,3-dichloro-2-[(methylsulfonyl)methyl]benzene
PJG
PJG
表記:N~1~-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethane-1,2-diamine
組成式:C12 H22 N2
SMILES:C13(CC2CC(CC(C1)C2)C3)NCCN
InChi:InChI=1S/C12H22N2/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,14H,1-8,13H2/t9-,10+,11-,12-
定義日:2019-08-07
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:N~1~-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethane-1,2-diamine
PJP
PJP
表記:N,N-diethyl-4-methylbenzene-1-sulfonamide
組成式:C11 H17 N O2 S
SMILES:CCN(CC)S(c1ccc(cc1)C)(=O)=O
InChi:InChI=1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
定義日:2019-08-12
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:N,N-diethyl-4-methylbenzene-1-sulfonamide
PJS
PJS
表記:N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpyrimidine-4-carboxamide
組成式:C14 H13 Cl F N3 O
SMILES:Cc1nc(ccn1)C(N(Cc2c(F)cccc2Cl)C)=O
InChi:InChI=1S/C14H13ClFN3O/c1-9-17-7-6-13(18-9)14(20)19(2)8-10-11(15)4-3-5-12(10)16/h3-7H,8H2,1-2H3
定義日:2019-08-12
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpyrimidine-4-carboxamide
PJV
PJV
表記:3-(2-bromophenoxy)pyridazine
組成式:C10 H7 Br N2 O
SMILES:c1(Br)ccccc1Oc2cccnn2
InChi:InChI=1S/C10H7BrN2O/c11-8-4-1-2-5-9(8)14-10-6-3-7-12-13-10/h1-7H
定義日:2019-08-12
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:3-(2-bromophenoxy)pyridazine
PJY
PJY
表記:N,N-dimethyl-2-(methylsulfanyl)pyridine-3-carboxamide
組成式:C9 H12 N2 O S
SMILES:CSc1c(cccn1)C(=O)N(C)C
InChi:InChI=1S/C9H12N2OS/c1-11(2)9(12)7-5-4-6-10-8(7)13-3/h4-6H,1-3H3
定義日:2019-08-12
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:N,N-dimethyl-2-(methylsulfanyl)pyridine-3-carboxamide
PK7
PK7
表記:1-(3-chloro-4-fluorophenyl)methanamine
組成式:C7 H7 Cl F N
SMILES:C(c1ccc(F)c(c1)Cl)N
InChi:InChI=1S/C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2
定義日:2019-08-12
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:1-(3-chloro-4-fluorophenyl)methanamine
PKD
PKD
表記:(4S)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
組成式:C11 H10 Cl N O3 S
SMILES:C(C1CSCN1C(c2ccc(cc2)Cl)=O)(O)=O
InChi:InChI=1S/C11H10ClNO3S/c12-8-3-1-7(2-4-8)10(14)13-6-17-5-9(13)11(15)16/h1-4,9H,5-6H2,(H,15,16)/t9-/m1/s1
定義日:2019-08-12
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:(4S)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
EUX
EUX
表記:N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine
組成式:C31 H34 F3 N9 O3 S
SMILES:CC(C)n1c2cc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)ncc2c6c(OCC(F)(F)F)cc(cc16)N7CCN(C)CC7
InChi:InChI=1S/C31H34F3N9O3S/c1-19(2)43-24-14-28(38-27-6-7-35-30(39-27)20-15-37-42(17-20)47(44,45)22-4-5-22)36-16-23(24)29-25(43)12-21(41-10-8-40(3)9-11-41)13-26(29)46-18-31(32,33)34/h6-7,12-17,19,22H,4-5,8-11,18H2,1-3H3,(H,35,36,38,39)
定義日:2020-01-29
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine
F5O
F5O
表記:4-[[(1R)-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid
組成式:C32 H30 F5 N3 O5
SMILES:COc1cccc(c1F)C2=C(C)N(Cc3c(F)cccc3C(F)(F)F)C(=O)N(C[CH](NCCCC(O)=O)c4ccccc4)C2=O
InChi:InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1
定義日:2020-03-31
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:4-[[(1~{R})-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid
DSM
DSM
表記:3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE
組成式:C18 H22 N2
SMILES:c1cc3c(cc1)CCc2c(cccc2)N3CCCNC
InChi:InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
別名:Desipramine
定義日:2007-07-17
最終更新日:2020-09-29
識別子（ID）:3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine
IXX
IXX
表記:3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE
組成式:C19 H24 N2
SMILES:c1cc3c(cc1)CCc2c(cccc2)N3CCCN(C)C
InChi:InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
別名:5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine
定義日:2007-06-07
最終更新日:2020-09-28
識別子（ID）:3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine
YIC
YIC
表記:(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
組成式:C23 H32 N2 O4
SMILES:OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCCN2C(=O)CCC3CCCC3
InChi:InChI=1S/C23H32N2O4/c26-21(14-13-17-8-4-5-9-17)25-15-7-6-12-20(25)22(27)24-19(23(28)29)16-18-10-2-1-3-11-18/h1-3,10-11,17,19-20H,4-9,12-16H2,(H,24,27)(H,28,29)/t19-,20-/m0/s1
定義日:2019-10-08
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:(2~{S})-2-[[(2~{S})-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
FU6
FU6
表記:3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynyl-benzamide
組成式:C20 H16 N4 O2
SMILES:C=CC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCC#C
InChi:InChI=1S/C20H16N4O2/c1-3-9-21-20(26)14-10-13(11-15(12-14)22-18(25)4-2)19-16-7-5-6-8-17(16)23-24-19/h1,4-8,10-12H,2,9H2,(H,21,26)(H,22,25)(H,23,24)
定義日:2020-06-16
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:3-(1~{H}-indazol-3-yl)-5-(prop-2-enoylamino)-~{N}-prop-2-ynyl-benzamide
O72
O72
表記:1,7-naphthyridin-8-amine
組成式:C8 H7 N3
SMILES:Nc1nccc2cccnc12
InChi:InChI=1S/C8H7N3/c9-8-7-6(3-5-11-8)2-1-4-10-7/h1-5H,(H2,9,11)
定義日:2020-02-17
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:1,7-naphthyridin-8-amine
PUJ
PUJ
表記:(1E,3S)-1-{10-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5,5-dimethyldibenz o[b,e]silin-3(5H)-ylidene}-3-fluoroazetidin-1-ium
組成式:C39 H48 F2 N3 O5 Si
SMILES:c15c(ccc(c1)N2CC(F)C2)C(c3c(ccc(c3)C(NCCOCCOCCCCCC)=O)C(O)=O)=C6C=CC(=[N+]4/CC(F)C4)C=C6[Si]5(C)C
InChi:InChI=1S/C39H47F2N3O5Si/c1-4-5-6-7-15-48-17-18-49-16-14-42-38(45)26-8-11-31(39(46)47)34(19-26)37-32-12-9-29(43-22-27(40)23-43)20-35(32)50(2,3)36-21-30(10-13-33(36)37)44-24-28(41)25-44/h8-13,19-21,27-28H,4-7,14-18,22-25H2,1-3H3,(H-,42,45,46,47)/p+1
別名:JF635
定義日:2019-08-23
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:(1E,3S)-1-{10-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene}-3-fluoroazetidin-1-ium
PZJ
PZJ
表記:(3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
組成式:C14 H19 Cl N2 O3 S
SMILES:C1(CS(CC1N3CCN(c2c(cccc2)Cl)CC3)(=O)=O)O
InChi:InChI=1S/C14H19ClN2O3S/c15-11-3-1-2-4-12(11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-4,13-14,18H,5-10H2/t13-,14-/m0/s1
定義日:2019-08-29
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:(3R,4R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-4-hydroxy-1lambda~6~-thiolane-1,1-dione
570
570
表記:2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
組成式:C34 H30 N2 O5
SMILES:O=C(c1ccccc1)c2ccccc2NC(C(=O)O)Cc5ccc(OCCc3nc(oc3C)c4ccccc4)cc5
InChi:InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
別名:GI262570
定義日:2000-09-08
最終更新日:2020-09-25
識別子（ID）:O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N-[2-(phenylcarbonyl)phenyl]-L-tyrosine
LR5
LR5
表記:4-(trifluoromethyl)benzamide
組成式:C8 H6 F3 N O
SMILES:NC(=O)c1ccc(cc1)C(F)(F)F
InChi:InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
定義日:2019-09-02
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:4-(trifluoromethyl)benzamide
LR8
LR8
表記:6-morpholin-4-ylpyridine-3-carboxamide
組成式:C10 H13 N3 O2
SMILES:NC(=O)c1ccc(nc1)N2CCOCC2
InChi:InChI=1S/C10H13N3O2/c11-10(14)8-1-2-9(12-7-8)13-3-5-15-6-4-13/h1-2,7H,3-6H2,(H2,11,14)
定義日:2019-09-03
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:6-morpholin-4-ylpyridine-3-carboxamide
LRT
LRT
表記:5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine
組成式:C14 H18 N4 O2 S
SMILES:Nc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3
InChi:InChI=1S/C14H18N4O2S/c15-14-12-3-1-4-13(11(12)5-7-17-14)21(19,20)18-9-2-6-16-8-10-18/h1,3-5,7,16H,2,6,8-10H2,(H2,15,17)
定義日:2019-09-03
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine
LSZ
LSZ
表記:~{N}-[3-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
組成式:C32 H36 N6 O5
SMILES:CCOc1ccc(cc1NC(=O)c2cc(NC(=O)c3oc(CN4CCN(C)CC4)cc3)cc(c2)c5ccn(C)n5)C(C)=O
InChi:InChI=1S/C32H36N6O5/c1-5-42-29-8-6-22(21(2)39)19-28(29)34-31(40)24-16-23(27-10-11-37(4)35-27)17-25(18-24)33-32(41)30-9-7-26(43-30)20-38-14-12-36(3)13-15-38/h6-11,16-19H,5,12-15,20H2,1-4H3,(H,33,41)(H,34,40)
定義日:2019-09-03
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:~{N}-[3-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
LTW
LTW
表記:~{N}-[3-[[5-ethanoyl-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
組成式:C31 H31 N5 O6
SMILES:Cn1ccc(n1)c2cc(NC(=O)c3occc3)cc(c2)C(=O)Nc4cc(ccc4OCCN5CC6(COC6)C5)C(C)=O
InChi:InChI=1S/C31H31N5O6/c1-20(37)21-5-6-27(42-11-9-36-16-31(17-36)18-40-19-31)26(15-21)33-29(38)23-12-22(25-7-8-35(2)34-25)13-24(14-23)32-30(39)28-4-3-10-41-28/h3-8,10,12-15H,9,11,16-19H2,1-2H3,(H,32,39)(H,33,38)
定義日:2019-09-04
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:~{N}-[3-[[5-ethanoyl-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
LU5
LU5
表記:~{N}-[3-acetamido-5-[(3-methylcinnolin-5-yl)carbamoyl]phenyl]furan-2-carboxamide
組成式:C23 H19 N5 O4
SMILES:CC(=O)Nc1cc(NC(=O)c2occc2)cc(c1)C(=O)Nc3cccc4nnc(C)cc34
InChi:InChI=1S/C23H19N5O4/c1-13-9-18-19(5-3-6-20(18)28-27-13)26-22(30)15-10-16(24-14(2)29)12-17(11-15)25-23(31)21-7-4-8-32-21/h3-12H,1-2H3,(H,24,29)(H,25,31)(H,26,30)
定義日:2019-09-04
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:~{N}-[3-acetamido-5-[(3-methylcinnolin-5-yl)carbamoyl]phenyl]furan-2-carboxamide
LUE
LUE
表記:~{N}-[4-[5-[(dimethylamino)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-yl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,5-a]pyridin-7-amine
組成式:C22 H24 N10 O
SMILES:CN(C)Cc1cc(nn1C)c2ccnc(Nc3ccn4c(C)nc(c5oc(C)nn5)c4c3)n2
InChi:InChI=1S/C22H24N10O/c1-13-24-20(21-28-27-14(2)33-21)19-10-15(7-9-32(13)19)25-22-23-8-6-17(26-22)18-11-16(12-30(3)4)31(5)29-18/h6-11H,12H2,1-5H3,(H,23,25,26)
定義日:2019-09-06
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:~{N}-[4-[5-[(dimethylamino)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-yl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,5-a]pyridin-7-amine

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