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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
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
P9Y
P9Y
表記:1-[3-(4-chlorophenoxy)propyl]-1H-imidazole
組成式:C12 H13 Cl N2 O
SMILES:c1(ccc(cc1)Cl)OCCCn2ccnc2
InChi:InChI=1S/C12H13ClN2O/c13-11-2-4-12(5-3-11)16-9-1-7-15-8-6-14-10-15/h2-6,8,10H,1,7,9H2
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-(4-chlorophenoxy)propyl]-1H-imidazole
PBY
PBY
表記:N~4~-(3-chlorophenyl)pyrimidine-4,6-diamine
組成式:C10 H9 Cl N4
SMILES:c1(cc(ccc1)Cl)Nc2cc(N)ncn2
InChi:InChI=1S/C10H9ClN4/c11-7-2-1-3-8(4-7)15-10-5-9(12)13-6-14-10/h1-6H,(H3,12,13,14,15)
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~4~-(3-chlorophenyl)pyrimidine-4,6-diamine
T9D
T9D
表記:5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one
組成式:C18 H17 F3 N4 O2
SMILES:C1(=C(C=NNC1=O)n2cc3c(c2)ccc(c3)OC4CCNCC4)C(F)(F)F
InChi:InChI=1S/C18H17F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-1-2-14(7-12(11)10-25)27-13-3-5-22-6-4-13/h1-2,7-10,13,22H,3-6H2,(H,24,26)
定義日:2020-03-17
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one
U0D
U0D
表記:4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
組成式:C31 H36 F3 N7
SMILES:n2(cnc(c1ccc(cc1)C(F)(F)F)c2c3ccnc(n3)Nc4cc(cc(c4)C)C)C5CCN(CC5)CCN(C)C
InChi:InChI=1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)
定義日:2020-04-07
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
JMC
JMC
表記:[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-3-methyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C11 H20 N3 O8 P
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C[CH](N)N(C)C2=O
InChi:InChI=1S/C11H20N3O8P/c1-13-7(12)3-4-14(11(13)16)10-9(20-2)8(15)6(22-10)5-21-23(17,18)19/h3-4,6-10,15H,5,12H2,1-2H3,(H2,17,18,19)/t6-,7-,8-,9-,10-/m1/s1
定義日:2020-06-29
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-3-methyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
UY4
UY4
表記:(2S,3S)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid
組成式:C15 H21 N6 O11 P
SMILES:c23n(C1OC(C(C1O)O)COP(O)(=O)O)cnc2c(ncn3)NC(NC(C(=O)O)C(C)O)=O
InChi:InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6+,7-,9+,10+,13+/m0/s1
定義日:2020-06-04
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:(2S,3S)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid (non-preferred name)
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
VVD
VVD
表記:5-(acetylamino)-2-fluorobenzoic acid
組成式:C9 H8 F N O3
SMILES:N(c1ccc(F)c(c1)C(=O)O)C(C)=O
InChi:InChI=1S/C9H8FNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
定義日:2020-09-17
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:5-(acetylamino)-2-fluorobenzoic acid
VVM
VVM
表記:4-amino-N-phenylbenzene-1-sulfonamide
組成式:C12 H12 N2 O2 S
SMILES:Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2
InChi:InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2
定義日:2020-09-17
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:4-amino-N-phenylbenzene-1-sulfonamide
VW1
VW1
表記:(2S)-2-(4-cyanophenoxy)propanamide
組成式:C10 H10 N2 O2
SMILES:N#Cc1ccc(OC(C(=O)N)C)cc1
InChi:InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H2,12,13)
定義日:2020-09-17
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:(2S)-2-(4-cyanophenoxy)propanamide
VW7
VW7
表記:N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide
組成式:C12 H16 N2 O
SMILES:N(c2ccc(C)c1NCCCc12)C(C)=O
InChi:InChI=1S/C12H16N2O/c1-8-5-6-11(14-9(2)15)10-4-3-7-13-12(8)10/h5-6,13H,3-4,7H2,1-2H3,(H,14,15)
定義日:2020-09-17
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide
VWG
VWG
表記:N-hydroxyquinoline-2-carboxamide
組成式:C10 H8 N2 O2
SMILES:N(O)C(=O)c1ccc2c(n1)cccc2
InChi:InChI=1S/C10H8N2O2/c13-10(12-14)9-6-5-7-3-1-2-4-8(7)11-9/h1-6,14H,(H,12,13)
定義日:2020-09-17
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:N-hydroxyquinoline-2-carboxamide
VWV
VWV
表記:ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate
組成式:C8 H15 N O4 S
SMILES:N1(CC(OCC)=O)CCS(CC1)(=O)=O
InChi:InChI=1S/C8H15NO4S/c1-2-13-8(10)7-9-3-5-14(11,12)6-4-9/h2-7H2,1H3
定義日:2020-09-17
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate
VWY
VWY
表記:N-ethyl-4-[(methylsulfonyl)amino]benzamide
組成式:C10 H14 N2 O3 S
SMILES:N(CC)C(c1ccc(cc1)NS(C)(=O)=O)=O
InChi:InChI=1S/C10H14N2O3S/c1-3-11-10(13)8-4-6-9(7-5-8)12-16(2,14)15/h4-7,12H,3H2,1-2H3,(H,11,13)
定義日:2020-09-17
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:N-ethyl-4-[(methylsulfonyl)amino]benzamide
VX4
VX4
表記:[(4S)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone
組成式:C11 H16 N2 O S
SMILES:N2(C(c1cscn1)=O)CCC(C)CCC2
InChi:InChI=1S/C11H16N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h7-9H,2-6H2,1H3/t9-/m0/s1
定義日:2020-09-17
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:[(4S)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone
VZ7
VZ7
表記:2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate
組成式:C11 H13 Cl O3
SMILES:CC(C)(c1cccc(c1)Cl)COC(=O)O
InChi:InChI=1S/C11H13ClO3/c1-11(2,7-15-10(13)14)8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,13,14)
定義日:2020-09-23
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate
E1L
E1L
表記:N-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
組成式:C19 H16 F3 N3 O S
SMILES:FC(F)(F)Oc1ccc(NC(=S)N2CCc3c(C2)[nH]c4ccccc34)cc1
InChi:InChI=1S/C19H16F3N3OS/c20-19(21,22)26-13-7-5-12(6-8-13)23-18(27)25-10-9-15-14-3-1-2-4-16(14)24-17(15)11-25/h1-8,24H,9-11H2,(H,23,27)
定義日:2019-10-01
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:~{N}-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
E2V
E2V
表記:(2R)-2-(hexadecanoyloxy)propyl nonadecanoate
組成式:C38 H74 O4
SMILES:C(CCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)C)CCCCCCCCC
InChi:InChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-33-37(39)41-35-36(3)42-38(40)34-32-30-28-26-24-21-17-15-13-11-9-7-5-2/h36H,4-35H2,1-3H3/t36-/m1/s1
定義日:2017-11-29
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:(2R)-2-(hexadecanoyloxy)propyl nonadecanoate
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
EGX
EGX
表記:1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione
組成式:C22 H19 N3 O2
SMILES:O=C1c2ccccc2C(=O)c3c1cccc3c4cnn(c4)C5CCNCC5
InChi:InChI=1S/C22H19N3O2/c26-21-17-4-1-2-5-18(17)22(27)20-16(6-3-7-19(20)21)14-12-24-25(13-14)15-8-10-23-11-9-15/h1-7,12-13,15,23H,8-11H2
定義日:2019-12-20
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione
EH0
EH0
表記:4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid
組成式:C28 H21 Cl F2 N2 O9
SMILES:OC(=O)CCCOc1c(F)cc(cc1F)c2c(onc2C(=O)NCc3ccc(cc3)C(O)=O)c4cc(Cl)c(O)cc4O
InChi:InChI=1S/C28H21ClF2N2O9/c29-17-10-16(20(34)11-21(17)35)25-23(15-8-18(30)26(19(31)9-15)41-7-1-2-22(36)37)24(33-42-25)27(38)32-12-13-3-5-14(6-4-13)28(39)40/h3-6,8-11,34-35H,1-2,7,12H2,(H,32,38)(H,36,37)(H,39,40)
定義日:2019-12-20
最終更新日:2020-09-25
公開日:2020-09-30
識別子（ID）:4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid

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