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FWV
FWV
表記:N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide
組成式:C20 H18 Cl2 N4 O3 S
SMILES:C(=O)(Nc1cccc(Cl)c1Cl)N2CCN(CC2)S(c4c3ccncc3ccc4)(=O)=O
InChi:InChI=1S/C20H18Cl2N4O3S/c21-16-4-2-5-17(19(16)22)24-20(27)25-9-11-26(12-10-25)30(28,29)18-6-1-3-14-13-23-8-7-15(14)18/h1-8,13H,9-12H2,(H,24,27)
定義日:2018-04-23
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide
FWY
FWY
表記:hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium
組成式:C20 H19 N4 O5 S
SMILES:C(N1CCN(CC1)S(c2cccc3c2ccnc3)(=O)=O)(c4cccc([N+](O)=O)c4)=O
InChi:InChI=1S/C20H19N4O5S/c25-20(15-3-1-5-17(13-15)24(26)27)22-9-11-23(12-10-22)30(28,29)19-6-2-4-16-14-21-8-7-18(16)19/h1-8,13-14H,9-12H2,(H,26,27)/q+1
定義日:2018-04-23
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium
HZK
HZK
表記:(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide
組成式:C21 H19 Cl F N3 O4
SMILES:O[C]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4
InChi:InChI=1S/C21H19ClFN3O4/c22-14-7-12(8-15(23)10-14)11-24-19(28)21(30)5-6-26(20(21)29)16-2-3-17-13(9-16)1-4-18(27)25-17/h2-3,7-10,30H,1,4-6,11H2,(H,24,28)(H,25,27)/t21-/m0/s1
定義日:2019-01-08
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide
HZQ
HZQ
表記:5-chloranylquinolin-8-ol
組成式:C9 H6 Cl N O
SMILES:Oc1ccc(Cl)c2cccnc12
InChi:InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
定義日:2019-01-08
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:5-chloranylquinolin-8-ol
E1J
E1J
表記:N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide
組成式:C21 H30 N6 O3
SMILES:c21c(cc(c(c1)OCCN)OC)c(NCCCNC([C@H]=C)=O)nc(n2)N3CCCC3
InChi:InChI=1S/C21H30N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h3,13-14H,1,4-12,22H2,2H3,(H,23,28)(H,24,25,26)
定義日:2017-11-22
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide
KU1
KU1
表記:N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
組成式:C11 H9 N3 O4
SMILES:C(=O)(O)CNC(=O)C=2C(c1ccccc1NN=2)=O
InChi:InChI=1S/C11H9N3O4/c15-8(16)5-12-11(18)9-10(17)6-3-1-2-4-7(6)13-14-9/h1-4H,5H2,(H,12,18)(H,13,17)(H,15,16)
定義日:2019-01-14
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
04U
04U
表記:azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-azanium
組成式:C5 H9 N4 O2
SMILES:O=C(O)C1NCC(/N=[N+]=[N@H])C1
InChi:InChI=1S/C5H8N4O2/c6-9-8-3-1-4(5(10)11)7-2-3/h3-4,6-7H,1-2H2/p+1/t3-,4-/m0/s1
定義日:2012-10-02
最終更新日:2019-04-14
公開日:2013-03-13
識別子（ID）:(4S)-4-triaza-1,2-dien-2-ium-1-yl-L-proline
T6Z
T6Z
表記:[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
組成式:C11 H12 N O4 P
SMILES:CN2C(C=C(CP(O)(=O)O)c1ccccc12)=O
InChi:InChI=1S/C11H12NO4P/c1-12-10-5-3-2-4-9(10)8(6-11(12)13)7-17(14,15)16/h2-6H,7H2,1H3,(H2,14,15,16)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
J6E
J6E
表記:~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
組成式:C21 H23 F N6 O2
SMILES:Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn4c(cnc4n3)N5CCOCC5
InChi:InChI=1S/C21H23FN6O2/c22-17-4-3-15(24-21(29)27-6-1-2-7-27)13-16(17)18-5-8-28-19(14-23-20(28)25-18)26-9-11-30-12-10-26/h3-5,8,13-14H,1-2,6-7,9-12H2,(H,24,29)
定義日:2019-02-01
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
KED
KED
表記:[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
組成式:C10 H10 N O4 P
SMILES:C2(=O)C=C(CP(=O)(O)O)c1ccccc1N2
InChi:InChI=1S/C10H10NO4P/c12-10-5-7(6-16(13,14)15)8-3-1-2-4-9(8)11-10/h1-5H,6H2,(H,11,12)(H2,13,14,15)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
HZD
HZD
表記:4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
組成式:C38 H50 N6 O6 S2
SMILES:C(NCCOCCOCCOCCNC(CCCCC1SCC2NC(=O)NC12)=O)(C[n+]6c(Cc3cc[n+](C)c4c3cccc4)sc5c6cccc5)=O
InChi:InChI=1S/C38H48N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,37H,6-7,12-13,15-16,18-26H2,1H3,(H2-2,39,40,41,42,45,46,47)/p+2/t29-,33-,37-/m1/s1
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
HZG
HZG
表記:1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
組成式:C21 H20 N2 O S
SMILES:c3cc(Cc1[n+](CC(C)=O)c2c(s1)cccc2)c4c([n+]3C)cccc4
InChi:InChI=1S/C21H20N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-12H,13-14H2,1-2H3/q+2
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
M3Q
M3Q
表記:[(quinolin-8-yl)methyl]phosphonic acid
組成式:C10 H10 N O3 P
SMILES:C(c1cccc2cccnc12)P(O)(=O)O
InChi:InChI=1S/C10H10NO3P/c12-15(13,14)7-9-4-1-3-8-5-2-6-11-10(8)9/h1-6H,7H2,(H2,12,13,14)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(quinolin-8-yl)methyl]phosphonic acid
7SX
7SX
表記:[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
組成式:C12 H14 N O4 P
SMILES:Cc1cc2c(c(c1)C)C(CP(O)(O)=O)=CC(=O)N2
InChi:InChI=1S/C12H14NO4P/c1-7-3-8(2)12-9(6-18(15,16)17)5-11(14)13-10(12)4-7/h3-5H,6H2,1-2H3,(H,13,14)(H2,15,16,17)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
GQY
GQY
表記:2-methoxy-4-morpholin-4-yl-aniline
組成式:C11 H16 N2 O2
SMILES:COc1cc(ccc1N)N2CCOCC2
InChi:InChI=1S/C11H16N2O2/c1-14-11-8-9(2-3-10(11)12)13-4-6-15-7-5-13/h2-3,8H,4-7,12H2,1H3
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-methoxy-4-morpholin-4-yl-aniline
AEL
AEL
表記:2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
組成式:C27 H20 N4 O2
SMILES:C2(N(C(=O)c1c3c(ccc1)cccc23)CCc5n(c4ccc(C)cc4n5)c6ccncc6)=O
InChi:InChI=1S/C27H20N4O2/c1-17-8-9-23-22(16-17)29-24(31(23)19-10-13-28-14-11-19)12-15-30-26(32)20-6-2-4-18-5-3-7-21(25(18)20)27(30)33/h2-11,13-14,16H,12,15H2,1H3
定義日:2018-10-31
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
AEO
AEO
表記:2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
組成式:C22 H16 N4 O2 S
SMILES:c51c4c(ccc1)C(N(CCC=3N(c2ccccc2)C(=S)NN=3)C(c4ccc5)=O)=O
InChi:InChI=1S/C22H16N4O2S/c27-20-16-10-4-6-14-7-5-11-17(19(14)16)21(28)25(20)13-12-18-23-24-22(29)26(18)15-8-2-1-3-9-15/h1-11H,12-13H2,(H,24,29)
定義日:2018-10-31
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
D5Z
D5Z
表記:(4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
組成式:C29 H32 N6 O3
SMILES:COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc45)C(=O)[CH]6CC=CC[CH]26
InChi:InChI=1S/C29H32N6O3/c1-37-24-12-11-18(17-25(24)38-2)26-20-7-3-4-8-21(20)28(36)35(33-26)19-13-15-34(16-14-19)27-22-9-5-6-10-23(22)31-29(30)32-27/h3-6,9-12,17,19-21H,7-8,13-16H2,1-2H3,(H2,30,31,32)/t20-,21+/m0/s1
定義日:2017-12-28
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:(4~{a}~{S},8~{a}~{R})-2-[1-(2-azanylquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
FO4
FO4
表記:sphingomyelin
組成式:C47 H94 N2 O6 P
SMILES:CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50,52H,6-19,22-37,39,41-44H2,1-5H3/q-1/p+1/b21-20-,40-38+/t45-,46+/m0/s1
定義日:2018-04-10
最終更新日:2019-04-05
公開日:2019-04-10
GUG
GUG
表記:~{N}-propan-2-ylquinoline-2-carboxamide
組成式:C13 H14 N2 O
SMILES:CC(C)NC(=O)c1ccc2ccccc2n1
InChi:InChI=1S/C13H14N2O/c1-9(2)14-13(16)12-8-7-10-5-3-4-6-11(10)15-12/h3-9H,1-2H3,(H,14,16)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:~{N}-propan-2-ylquinoline-2-carboxamide
JJH
JJH
表記:cadazolid
組成式:C29 H29 F2 N3 O8
SMILES:OC[CH]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2
InChi:InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1
定義日:2019-02-28
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:1-cyclopropyl-6-fluoranyl-7-[4-[[2-fluoranyl-4-[(5~{R})-5-(hydroxymethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]phenoxy]methyl]-4-oxidanyl-piperidin-1-yl]-4-oxidanylidene-quinoline-3-carboxylic acid
JBS
JBS
表記:1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol
組成式:C30 H32 N6 O3
SMILES:O5CCN(c3c1cc(ccc1nc(c2cnn(CC(C)(O)C)c2)n3)c4c(C)onc4C)C(C5)c6ccccc6
InChi:InChI=1S/C30H32N6O3/c1-19-27(20(2)39-34-19)22-10-11-25-24(14-22)29(36-12-13-38-17-26(36)21-8-6-5-7-9-21)33-28(32-25)23-15-31-35(16-23)18-30(3,4)37/h5-11,14-16,26,37H,12-13,17-18H2,1-4H3/t26-/m1/s1
定義日:2018-08-29
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol
9SU
9SU
表記:2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
組成式:C20 H23 Cl N4 O
SMILES:C15(CNc2c1c(ccc2)Cl)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChi:InChI=1S/C20H23ClN4O/c21-14-5-3-7-16-17(14)20(12-22-16)8-10-25(11-9-20)19-23-15-6-2-1-4-13(15)18(26)24-19/h3,5,7,22H,1-2,4,6,8-12H2,(H,23,24,26)
定義日:2018-07-19
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
9GX
9GX
表記:2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
組成式:C19 H24 N4 O2
SMILES:c1(ccccc1OC)N4CCN(C=3NC(C=2CCCCC=2N=3)=O)CC4
InChi:InChI=1S/C19H24N4O2/c1-25-17-9-5-4-8-16(17)22-10-12-23(13-11-22)19-20-15-7-3-2-6-14(15)18(24)21-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,20,21,24)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
9H3
9H3
表記:1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one
組成式:C20 H21 N3 O3
SMILES:C15(C(Oc2c1cccc2)=O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChi:InChI=1S/C20H21N3O3/c24-17-13-5-1-3-7-15(13)21-19(22-17)23-11-9-20(10-12-23)14-6-2-4-8-16(14)26-18(20)25/h2,4,6,8H,1,3,5,7,9-12H2,(H,21,22,24)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one

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