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T6W
T6W
表記:2-[2-chloranyl-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
組成式:C12 H16 Cl N2 O4 S
SMILES:CC(C)(Oc1ccc(cc1Cl)[N+](O)=O)C(=O)NCCS
InChi:InChI=1S/C12H15ClN2O4S/c1-12(2,11(16)14-5-6-20)19-10-4-3-8(15(17)18)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2-,14,16,17,18,20)/p+1
定義日:2020-12-15
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:[3-chloranyl-4-[2-methyl-1-oxidanylidene-1-(2-sulfanylethylamino)propan-2-yl]oxy-phenyl]-oxidanyl-oxidanylidene-azanium
EJU
EJU
表記:8-[4-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
組成式:C23 H25 N5 O
SMILES:COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)c4nncn24
InChi:InChI=1S/C23H25N5O/c1-27(2)15-17-8-10-18(11-9-17)20-12-13-22(28-16-25-26-23(20)28)24-14-19-6-4-5-7-21(19)29-3/h4-13,16,24H,14-15H2,1-3H3
定義日:2020-01-08
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:8-[4-[(dimethylamino)methyl]phenyl]-~{N}-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
G2X
G2X
表記:6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
組成式:C18 H18 Cl F5 N6 O
SMILES:CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[CH](C)C(F)(F)F
InChi:InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1
定義日:2020-07-21
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
G3L
G3L
表記:Nomilin
組成式:C28 H34 O9
SMILES:CC(=O)O[CH]1CC(=O)OC(C)(C)[CH]2CC(=O)[C]3(C)[CH](CC[C]4(C)[CH](OC(=O)[CH]5O[C]345)c6cocc6)[C]12C
InChi:InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1
別名:[(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
定義日:2020-07-21
最終更新日:2021-07-02
公開日:2021-07-07
1KW
1KW
表記:ortho-carborane
組成式:C2 B10
SMILES:[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[C]%11%12%19[B]%13%14%15[C]%16%17%18%19
InChi:InChI=1S/C2B10/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11
定義日:2021-06-23
最終更新日:2021-07-02
公開日:2021-07-07
HNO
HNO
表記:N-tert-butyl-6,7-bis(chloranyl)quinoxalin-2-amine
組成式:C12 H13 Cl2 N3
SMILES:CC(C)(C)Nc1cnc2cc(Cl)c(Cl)cc2n1
InChi:InChI=1S/C12H13Cl2N3/c1-12(2,3)17-11-6-15-9-4-7(13)8(14)5-10(9)16-11/h4-6H,1-3H3,(H,16,17)
定義日:2021-01-20
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:~{N}-~{tert}-butyl-6,7-bis(chloranyl)quinoxalin-2-amine
HZ0
HZ0
表記:(10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-methyl-N-(3-(methylsulfinothioyl)propanoyl)-D-alaninate
組成式:C36 H50 Cl N3 O10 S2
SMILES:CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(=O)CCSSC)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4
InChi:InChI=1S/C36H50ClN3O10S2/c1-20-11-10-12-27(47-8)36(45)19-26(48-34(44)38-36)21(2)32-35(4,50-32)28(49-33(43)22(3)39(5)29(41)13-14-52-51-9)18-30(42)40(6)24-16-23(15-20)17-25(46-7)31(24)37/h10-12,16-17,21-22,26-28,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/b12-10+,20-11+/t21-,22-,26+,27-,28+,32+,35?,36+/m1/s1
定義日:2021-02-25
最終更新日:2021-07-02
公開日:2021-07-07
UJQ
UJQ
表記:9~{H}-xanthene-9-carboxylic acid
組成式:C14 H10 O3
SMILES:OC(=O)C1c2ccccc2Oc3ccccc13
InChi:InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)
定義日:2021-02-25
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:9~{H}-xanthene-9-carboxylic acid
UJZ
UJZ
表記:4-bromanyl-6-(trifluoromethyl)-1~{H}-benzimidazole
組成式:C8 H4 Br F3 N2
SMILES:FC(F)(F)c1cc(Br)c2nc[nH]c2c1
InChi:InChI=1S/C8H4BrF3N2/c9-5-1-4(8(10,11)12)2-6-7(5)14-3-13-6/h1-3H,(H,13,14)
定義日:2021-02-26
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:4-bromanyl-6-(trifluoromethyl)-1~{H}-benzimidazole
UK2
UK2
表記:(4-methyl-3-nitro-phenyl)-oxidanyl-oxidanylidene-boron
組成式:C7 H8 B N O4
SMILES:Cc1ccc(cc1[N+]([O-])=O)B(O)O
InChi:InChI=1S/C7H8BNO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4,10-11H,1H3
定義日:2021-02-26
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:(4-methyl-3-nitro-phenyl)boronic acid
UKE
UKE
表記:5-methoxy-1,3-benzoxazole-2-carboxylic acid
組成式:C9 H7 N O4
SMILES:COc1ccc2oc(nc2c1)C(O)=O
InChi:InChI=1S/C9H7NO4/c1-13-5-2-3-7-6(4-5)10-8(14-7)9(11)12/h2-4H,1H3,(H,11,12)
別名:5-Methoxybenzo[d]oxazole-2-carboxylic acid
定義日:2021-02-26
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:5-methoxy-1,3-benzoxazole-2-carboxylic acid
UKH
UKH
表記:p-nitrophenylboronic acid
組成式:C6 H6 B N O4
SMILES:OB(O)c1ccc(cc1)[N+]([O-])=O
InChi:InChI=1S/C6H6BNO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,9-10H
別名:(4-nitrophenyl)boronic acid
定義日:2021-02-26
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:(4-nitrophenyl)boronic acid
UKK
UKK
表記:6-phenoxy-3-pyridinamine
組成式:C11 H10 N2 O
SMILES:Nc1ccc(Oc2ccccc2)nc1
InChi:InChI=1S/C11H10N2O/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,12H2
別名:6-phenoxypyridin-3-amine
定義日:2021-02-27
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:6-phenoxypyridin-3-amine
WV1
WV1
表記:N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide
組成式:C12 H16 N2 O
SMILES:c2c(NC(=O)C1CC1)ccc(c2)C(C)N
InChi:InChI=1S/C12H16N2O/c1-8(13)9-4-6-11(7-5-9)14-12(15)10-2-3-10/h4-8,10H,2-3,13H2,1H3,(H,14,15)/t8-/m1/s1
定義日:2020-11-17
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide
WV4
WV4
表記:N-ethyl-2-fluoro-4-(methylsulfonyl)aniline
組成式:C9 H12 F N O2 S
SMILES:c1cc(NCC)c(cc1S(C)(=O)=O)F
InChi:InChI=1S/C9H12FNO2S/c1-3-11-9-5-4-7(6-8(9)10)14(2,12)13/h4-6,11H,3H2,1-2H3
定義日:2020-11-17
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:N-ethyl-2-fluoro-4-(methylsulfonyl)aniline
WVD
WVD
表記:4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
組成式:C9 H11 N3 O2 S
SMILES:C2NC(=O)CN(C(c1c(C)ncs1)=O)C2
InChi:InChI=1S/C9H11N3O2S/c1-6-8(15-5-11-6)9(14)12-3-2-10-7(13)4-12/h5H,2-4H2,1H3,(H,10,13)
定義日:2020-11-17
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
UMH
UMH
表記:6-methoxyquinoline-3-carboxylic acid
組成式:C11 H9 N O3
SMILES:COc1ccc2ncc(cc2c1)C(O)=O
InChi:InChI=1S/C11H9NO3/c1-15-9-2-3-10-7(5-9)4-8(6-12-10)11(13)14/h2-6H,1H3,(H,13,14)
定義日:2021-03-02
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:6-methoxyquinoline-3-carboxylic acid
J86
J86
表記:[(1S)-1-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]ethyl]phosphonic acid
組成式:C11 H13 Br N3 O5 P
SMILES:C[CH](NCc1cc(Br)cc2NC(=O)C(=O)Nc12)[P](O)(O)=O
InChi:InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/t5-/m0/s1
定義日:2021-04-23
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:[(1~{S})-1-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]ethyl]phosphonic acid
YP4
YP4
表記:N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
組成式:C22 H22 F3 N
SMILES:FC(F)(F)c1cccc(CCCNC(C)c2cccc3ccccc32)c1
InChi:InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1
定義日:2021-03-18
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
UOK
UOK
表記:2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile
組成式:C11 H10 N2 O
SMILES:COc1ccc2[nH]cc(CC#N)c2c1
InChi:InChI=1S/C11H10N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4H2,1H3
定義日:2021-03-03
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile
VYJ
VYJ
表記:11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C36 H46 N8 O3
SMILES:C1(CCN(CC1)C(c6cc(c(Nc4ncc3N(C(=O)c2ccccc2N(c3n4)C5CCCC5)C)cc6)OCC)=O)N7CCN(C)CC7
InChi:InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)
定義日:2020-09-21
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
YSG
YSG
表記:5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione
組成式:C23 H19 Cl N4 O4
SMILES:O=C1NC=C(C2=CN(c3cnccc3)C(=O)C(=C2)c2cc(OCCC)cc(Cl)c2)C(=O)N1
InChi:InChI=1S/C23H19ClN4O4/c1-2-6-32-18-8-14(7-16(24)10-18)19-9-15(20-12-26-23(31)27-21(20)29)13-28(22(19)30)17-4-3-5-25-11-17/h3-5,7-13H,2,6H2,1H3,(H2,26,27,29,31)
定義日:2021-03-30
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione
YSJ
YSJ
表記:5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
組成式:C27 H17 Cl2 F N4 O4
SMILES:Clc1ccccc1COc1cc(cc(Cl)c1F)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O
InChi:InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)
定義日:2021-03-30
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
YSM
YSM
表記:5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
組成式:C27 H18 Cl F N4 O4
SMILES:Fc1cccc(c1)COc1cc(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O
InChi:InChI=1S/C27H18ClFN4O4/c28-19-8-17(9-22(11-19)37-15-16-3-1-4-20(29)7-16)23-10-18(24-13-31-27(36)32-25(24)34)14-33(26(23)35)21-5-2-6-30-12-21/h1-14H,15H2,(H2,31,32,34,36)
定義日:2021-03-30
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
V4V
V4V
表記:7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
組成式:C23 H22 N4 O
SMILES:c4(N)ccc1c(cc(cc1)COc2cc(ccc2)CNCc3ccccn3)n4
InChi:InChI=1S/C23H22N4O/c24-23-10-9-19-8-7-18(13-22(19)27-23)16-28-21-6-3-4-17(12-21)14-25-15-20-5-1-2-11-26-20/h1-13,25H,14-16H2,(H2,24,27)
定義日:2020-06-26
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine

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