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JMB
JMB
表記:(3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium
組成式:C16 H19 Cl N
SMILES:CCC[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2
InChi:InChI=1S/C16H18ClN/c1-2-10-18-12-13-8-9-15(16(17)11-13)14-6-4-3-5-7-14/h3-9,11,18H,2,10,12H2,1H3/p+1
定義日:2016-12-08
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:(3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium
KXZ
KXZ
表記:3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid
組成式:C19 H21 Cl N2 O3
SMILES:OC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
InChi:InChI=1S/C19H21ClN2O3/c20-17-11-14(7-8-16(17)15-5-2-1-3-6-15)13-21-9-4-10-22-18(23)12-19(24)25/h1-3,5-8,11,21H,4,9-10,12-13H2,(H,22,23)(H,24,25)
定義日:2016-12-14
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid
OQC
OQC
表記:[3-chloranyl-4-(furan-3-yl)phenyl]methanamine
組成式:C11 H10 Cl N O
SMILES:NCc1ccc(c(Cl)c1)c2cocc2
InChi:InChI=1S/C11H10ClNO/c12-11-5-8(6-13)1-2-10(11)9-3-4-14-7-9/h1-5,7H,6,13H2
定義日:2016-12-14
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:[3-chloranyl-4-(furan-3-yl)phenyl]methanamine
RKN
RKN
表記:(3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium
組成式:C14 H15 Cl N
SMILES:C[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2
InChi:InChI=1S/C14H14ClN/c1-16-10-11-7-8-13(14(15)9-11)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3/p+1
定義日:2016-12-16
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:(3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium
BR9
BR9
表記:5-bromopyridine-2,3-diamine
組成式:C5 H6 Br N3
SMILES:Nc1cc(Br)cnc1N
InChi:InChI=1S/C5H6BrN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)
定義日:2016-12-14
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:5-bromanylpyridine-2,3-diamine
C8L
C8L
表記:Cucurbit[8]uril
組成式:C48 H48 N32 O16
SMILES:O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N](C[N]%18C%19C%20[N](C[N]%21C%22C%23[N](C[N]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
InChi:InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-
定義日:2017-02-05
最終更新日:2017-05-19
公開日:2017-05-24
C98
C98
表記:3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid
組成式:C26 H26 Cl N3 O4
SMILES:OC(=O)c1cccc(NC(=O)CC(=O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1
InChi:InChI=1S/C26H26ClN3O4/c27-23-14-18(10-11-22(23)19-6-2-1-3-7-19)17-28-12-5-13-29-24(31)16-25(32)30-21-9-4-8-20(15-21)26(33)34/h1-4,6-11,14-15,28H,5,12-13,16-17H2,(H,29,31)(H,30,32)(H,33,34)
定義日:2016-12-14
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid
DZ5
DZ5
表記:(2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid
組成式:C9 H7 F O2 S
SMILES:O=C(O)C(=Cc1ccc(cc1)F)S
InChi:InChI=1S/C9H7FO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-
定義日:2016-04-30
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:(2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid
H83
H83
表記:~{N}'-[(3-chloranyl-4-phenyl-phenyl)methyl]butane-1,4-diamine
組成式:C17 H21 Cl N2
SMILES:NCCCCNCc1ccc(c(Cl)c1)c2ccccc2
InChi:InChI=1S/C17H21ClN2/c18-17-12-14(13-20-11-5-4-10-19)8-9-16(17)15-6-2-1-3-7-15/h1-3,6-9,12,20H,4-5,10-11,13,19H2
定義日:2016-12-12
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:~{N}'-[(3-chloranyl-4-phenyl-phenyl)methyl]butane-1,4-diamine
4IH
4IH
表記:~{N}-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propyl]methanesulfonamide
組成式:C17 H21 Cl N2 O2 S
SMILES:C[S](=O)(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
InChi:InChI=1S/C17H21ClN2O2S/c1-23(21,22)20-11-5-10-19-13-14-8-9-16(17(18)12-14)15-6-3-2-4-7-15/h2-4,6-9,12,19-20H,5,10-11,13H2,1H3
定義日:2016-12-14
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:~{N}-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propyl]methanesulfonamide
6H8
6H8
表記:N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine
組成式:C9 H12 N6
SMILES:c12c(ccc(NC(=N)N)c1)nc(n2)NC
InChi:InChI=1S/C9H12N6/c1-12-9-14-6-3-2-5(13-8(10)11)4-7(6)15-9/h2-4H,1H3,(H4,10,11,13)(H2,12,14,15)
定義日:2016-04-11
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine
6H9
6H9
表記:2-(methylamino)-1H-benzimidazole-5-carbohydrazide
組成式:C9 H11 N5 O
SMILES:c2(nc1c(cc(cc1)C(=O)NN)n2)NC
InChi:InChI=1S/C9H11N5O/c1-11-9-12-6-3-2-5(8(15)14-10)4-7(6)13-9/h2-4H,10H2,1H3,(H,14,15)(H2,11,12,13)
定義日:2016-04-11
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:2-(methylamino)-1H-benzimidazole-5-carbohydrazide
6HD
6HD
表記:2-(methylamino)-1H-benzimidazole-5-carboxamide
組成式:C9 H10 N4 O
SMILES:O=C(N)c1ccc2c(c1)nc(n2)NC
InChi:InChI=1S/C9H10N4O/c1-11-9-12-6-3-2-5(8(10)14)4-7(6)13-9/h2-4H,1H3,(H2,10,14)(H2,11,12,13)
定義日:2016-04-11
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:2-(methylamino)-1H-benzimidazole-5-carboxamide
6K8
6K8
表記:N-(benzenecarbonyl)glycyl-L-arginine
組成式:C15 H21 N5 O4
SMILES:N/C(NCCCC(NC(=O)CNC(c1ccccc1)=O)C(O)=O)=N
InChi:InChI=1S/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t11-/m0/s1
定義日:2016-04-21
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:N-(benzenecarbonyl)glycyl-L-arginine
6MM
6MM
表記:6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name)
組成式:C21 H26 N6 O6
SMILES:C6(OCC4(OC(CNc3nc2cc1C(=O)NC(N)=Nc1cc2n3)C5OC(OC45)(C)C)O6)(C)C
InChi:InChI=1S/C21H26N6O6/c1-19(2)29-8-21(33-19)15-14(31-20(3,4)32-15)13(30-21)7-23-18-25-11-5-9-10(6-12(11)26-18)24-17(22)27-16(9)28/h5-6,13-15H,7-8H2,1-4H3,(H2,23,25,26)(H3,22,24,27,28)/t13-,14-,15-,21+/m1/s1
定義日:2016-05-09
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name)
6MQ
6MQ
表記:methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside
組成式:C18 H22 N6 O5
SMILES:COC4C5C(C(CNc3nc1c(cc2c(c1)N=C(NC2=O)N)n3)O4)OC(O5)(C)C
InChi:InChI=1S/C18H22N6O5/c1-18(2)28-12-11(27-15(26-3)13(12)29-18)6-20-17-22-9-4-7-8(5-10(9)23-17)21-16(19)24-14(7)25/h4-5,11-13,15H,6H2,1-3H3,(H2,20,22,23)(H3,19,21,24,25)/t11-,12-,13-,15-/m1/s1
定義日:2016-05-09
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside
6N1
6N1
表記:2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide
組成式:C14 H20 N6 O2
SMILES:c3(C(=O)NN)ccc1c(nc(n1)NCCN2CCOCC2)c3
InChi:InChI=1S/C14H20N6O2/c15-19-13(21)10-1-2-11-12(9-10)18-14(17-11)16-3-4-20-5-7-22-8-6-20/h1-2,9H,3-8,15H2,(H,19,21)(H2,16,17,18)
定義日:2016-05-10
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide
6N2
6N2
表記:N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine
組成式:C14 H21 N7 O
SMILES:NC(=N)Nc3ccc2nc(NCCN1CCOCC1)nc2c3
InChi:InChI=1S/C14H21N7O/c15-13(16)18-10-1-2-11-12(9-10)20-14(19-11)17-3-4-21-5-7-22-8-6-21/h1-2,9H,3-8H2,(H4,15,16,18)(H2,17,19,20)
定義日:2016-05-10
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine
6NK
6NK
表記:2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide
組成式:C14 H19 N5 O2
SMILES:c3(C(=O)N)ccc1c(nc(n1)NCCN2CCOCC2)c3
InChi:InChI=1S/C14H19N5O2/c15-13(20)10-1-2-11-12(9-10)18-14(17-11)16-3-4-19-5-7-21-8-6-19/h1-2,9H,3-8H2,(H2,15,20)(H2,16,17,18)
定義日:2016-05-11
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide
6PD
6PD
表記:[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]methanone
組成式:C41 H60 N6 O3
SMILES:O=C(N1CC[CH](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccc(OCN7CCCC7)cc6)c3
InChi:InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2
定義日:2016-05-18
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]methanone
74G
74G
表記:4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium
組成式:C38 H51 N6 O6 S2
SMILES:C12NC(NC1C(SC2)CCCCC(NCCOCCOCCOCCNC(=O)CN3C(Sc4c3cccc4)Cc5cc[n+](C)c6c5cccc6)=O)=O
InChi:InChI=1S/C38H50N6O6S2/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/h2-5,8-11,14,17,29,33,36-37H,6-7,12-13,15-16,18-26H2,1H3,(H3-,39,40,41,42,45,46,47)/p+1/t29-,33-,36-,37-/m0/s1
定義日:2016-08-23
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium
7G6
7G6
表記:6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one
組成式:C35 H35 F N6 O3
SMILES:CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2
InChi:InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
定義日:2016-10-19
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one
7G7
7G7
表記:6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one
組成式:C34 H37 F N8 O3
SMILES:CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2
InChi:InChI=1S/C34H37FN8O3/c1-34(2,3)23-14-22-18-38-43(33(46)30(22)26(35)15-23)31-25(19-44)24(8-11-36-31)27-16-28(32(45)42(5)40-27)39-29-7-6-21(17-37-29)20-9-12-41(4)13-10-20/h6-8,11,14-18,20,44H,9-10,12-13,19H2,1-5H3,(H,37,39)
定義日:2016-10-19
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one
7H8
7H8
表記:1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one
組成式:C28 H38 N5 O2
SMILES:C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[NH2+]1)CN5CCCC5=O
InChi:InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/p+1/t20-,23-/m1/s1
定義日:2016-10-25
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one
7H9
7H9
表記:1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
組成式:C29 H41 F N5 O2
SMILES:C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[CH](C[NH2+]1)CN5CCOC[CH]5C
InChi:InChI=1S/C29H40FN5O2/c1-20-15-34(25(14-31-20)16-33-9-10-37-18-21(33)2)17-27(36)35-19-29(3,4)28-26(35)12-23(13-32-28)11-22-5-7-24(30)8-6-22/h5-8,12-13,20-21,25,31H,9-11,14-19H2,1-4H3/p+1/t20-,21-,25-/m1/s1
定義日:2016-10-25
最終更新日:2017-05-19
公開日:2017-05-24
識別子（ID）:1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone

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