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Q98
Q98
表記:11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one
組成式:C17 H17 N5 O2
SMILES:O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2
InChi:InChI=1S/C17H17N5O2/c23-17-13-3-1-2-12(10-13)14-11-20-22-7-4-15(21-16(14)22)18-5-8-24-9-6-19-17/h1-4,7,10-11H,5-6,8-9H2,(H,18,21)(H,19,23)
定義日:2020-05-27
最終更新日:2020-05-29
公開日:2020-06-03
Q9B
Q9B
表記:8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one
組成式:C18 H19 N5 O
SMILES:O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2
InChi:InChI=1S/C18H19N5O/c24-18-14-6-4-5-13(11-14)15-12-21-23-10-7-16(22-17(15)23)19-8-2-1-3-9-20-18/h4-7,10-12H,1-3,8-9H2,(H,19,22)(H,20,24)
定義日:2020-05-27
最終更新日:2020-05-29
公開日:2020-06-03
RM7
RM7
表記:2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
組成式:C20 H29 N5 O S2
SMILES:C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCCC3)=O)N4CCCCC4
InChi:InChI=1S/C20H29N5OS2/c21-18-17-14-7-3-1-4-8-15(14)28-19(17)24-20(23-18)27-13-16(26)22-9-12-25-10-5-2-6-11-25/h1-13H2,(H,22,26)(H2,21,23,24)
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
RMJ
RMJ
表記:2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
組成式:C18 H25 N5 O S2
SMILES:C(CNC(CSc1nc(N)c2c(n1)sc3c2CCC3)=O)N4CCCCC4
InChi:InChI=1S/C18H25N5OS2/c19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/h1-11H2,(H,20,24)(H2,19,21,22)
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
RMV
RMV
表記:2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
組成式:C17 H25 N5 O S2
SMILES:C(C)N(CCNC(CSc1nc(c2c(n1)sc3c2CCC3)N)=O)CC
InChi:InChI=1S/C17H25N5OS2/c1-3-22(4-2)9-8-19-13(23)10-24-17-20-15(18)14-11-6-5-7-12(11)25-16(14)21-17/h3-10H2,1-2H3,(H,19,23)(H2,18,20,21)
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
RN4
RN4
表記:(7S)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
組成式:C24 H30 N4 S2
SMILES:C1CCCCN1CCCSc2nc(N)c5c(n2)sc3c5CCC(C3)c4ccccc4
InChi:InChI=1S/C24H30N4S2/c25-22-21-19-11-10-18(17-8-3-1-4-9-17)16-20(19)30-23(21)27-24(26-22)29-15-7-14-28-12-5-2-6-13-28/h1,3-4,8-9,18H,2,5-7,10-16H2,(H2,25,26,27)/t18-/m0/s1
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(7S)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
RNJ
RNJ
表記:(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine
組成式:C19 H26 N4 S2
SMILES:C4CCCN(CCCSc1nc(c2c(n1)sc3c2C=CC(C3)C)N)C4
InChi:InChI=1S/C19H26N4S2/c1-13-6-7-14-15(12-13)25-18-16(14)17(20)21-19(22-18)24-11-5-10-23-8-3-2-4-9-23/h6-7,13H,2-5,8-12H2,1H3,(H2,20,21,22)/t13-/m1/s1
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine
RNM
RNM
表記:(7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
組成式:C18 H26 N4 S2
SMILES:Nc2nc(SCC1CCCN(C)C1)nc4c2c3CCC(Cc3s4)C
InChi:InChI=1S/C18H26N4S2/c1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12/h11-12H,3-10H2,1-2H3,(H2,19,20,21)/t11-,12-/m1/s1
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
RNV
RNV
表記:2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
組成式:C18 H27 N5 O S2
SMILES:C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCC3)=O)N(CC)CC
InChi:InChI=1S/C18H27N5OS2/c1-3-23(4-2)10-9-20-14(24)11-25-18-21-16(19)15-12-7-5-6-8-13(12)26-17(15)22-18/h3-11H2,1-2H3,(H,20,24)(H2,19,21,22)
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
ROG
ROG
表記:2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
組成式:C17 H24 N4 S2
SMILES:C1CCC(CN1C)CSc2nc(c3c(n2)sc4c3CCCC4)N
InChi:InChI=1S/C17H24N4S2/c1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20)/t11-/m0/s1
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
ROJ
ROJ
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R})-4-chloranyl-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
組成式:C15 H22 Cl N5 O12 P2
SMILES:C1(COC(C1O)COP(OP(O)(=O)OCC2C(C(C(O2)n3c4c(nc3)c(N)ncn4)O)O)(=O)O)Cl
InChi:InChI=1S/C15H22ClN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1
定義日:2020-02-18
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-chloro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
RQD
RQD
表記:methyl 4-fluoro-L-phenylalaninate
組成式:C10 H12 F N O2
SMILES:c1(ccc(F)cc1)CC(N)C(OC)=O
InChi:InChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
定義日:2020-02-20
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:methyl 4-fluoro-L-phenylalaninate
PQ5
PQ5
表記:7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid
組成式:C17 H16 N4 O4
SMILES:OC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
InChi:InChI=1S/C17H16N4O4/c22-17(23)12-2-1-11-9-14(12)25-8-7-24-6-4-18-15-3-5-21-16(20-15)13(11)10-19-21/h1-3,5,9-10H,4,6-8H2,(H,18,20)(H,22,23)
定義日:2020-04-27
最終更新日:2020-05-29
公開日:2020-06-03
O3H
O3H
表記:2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one
組成式:C19 H21 N5 O S
SMILES:O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4ccccn4
InChi:InChI=1S/C19H21N5OS/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,22,25)
定義日:2020-01-22
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one
O42
O42
表記:4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide
組成式:C18 H19 N3 O4 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3
InChi:InChI=1S/C18H19N3O4S/c19-26(24,25)16-8-6-15(7-9-16)18(23)21-12-10-20(11-13-21)17(22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,19,24,25)
定義日:2020-01-28
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide
T9G
T9G
表記:2-[(1R)-1-aminopropyl]phenol
組成式:C9 H13 N O
SMILES:c1cccc(O)c1C(N)CC
InChi:InChI=1S/C9H13NO/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,8,11H,2,10H2,1H3/t8-/m1/s1
定義日:2020-03-18
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[(1R)-1-aminopropyl]phenol
TBJ
TBJ
表記:N-cyclopentyl-N'-{[(2R)-oxolan-2-yl]methyl}urea
組成式:C11 H20 N2 O2
SMILES:C2C(NC(NCC1CCCO1)=O)CCC2
InChi:InChI=1S/C11H20N2O2/c14-11(13-9-4-1-2-5-9)12-8-10-6-3-7-15-10/h9-10H,1-8H2,(H2,12,13,14)/t10-/m1/s1
定義日:2020-03-19
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:N-cyclopentyl-N'-{[(2R)-oxolan-2-yl]methyl}urea
SY4
SY4
表記:~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide
組成式:C9 H12 F2 N2 O2 S
SMILES:CCC[S](=O)(=O)Nc1cc(N)c(F)cc1F
InChi:InChI=1S/C9H12F2N2O2S/c1-2-3-16(14,15)13-9-5-8(12)6(10)4-7(9)11/h4-5,13H,2-3,12H2,1H3
定義日:2020-03-13
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide
SY7
SY7
表記:2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine
組成式:C28 H30 N6 O4
SMILES:COc1cc(CN2[CH](N[CH]([CH]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5ccnc(OC)c5)ccn1
InChi:InChI=1S/C28H30N6O4/c1-35-22-13-18(5-9-29-22)17-34-27(20-7-11-31-24(15-20)37-3)26(19-6-10-30-23(14-19)36-2)33-28(34)21-8-12-32-25(16-21)38-4/h5-16,26-28,33H,17H2,1-4H3/t26-,27-,28-/m0/s1
定義日:2020-03-13
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine
SYA
SYA
表記:2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid
組成式:C8 H5 F3 O3
SMILES:COc1c(F)c(F)cc(C(O)=O)c1F
InChi:InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)
定義日:2020-03-13
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid
SYG
SYG
表記:2-[(1~{S})-1-azanylpropyl]phenol
組成式:C9 H13 N O
SMILES:CC[CH](N)c1ccccc1O
InChi:InChI=1S/C9H13NO/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,8,11H,2,10H2,1H3/t8-/m0/s1
定義日:2020-03-13
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[(1~{S})-1-azanylpropyl]phenol
SYJ
SYJ
表記:2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide
組成式:C11 H10 F N O3 S
SMILES:Fc1ccccc1[S](=O)(=O)NCc2occc2
InChi:InChI=1S/C11H10FNO3S/c12-10-5-1-2-6-11(10)17(14,15)13-8-9-4-3-7-16-9/h1-7,13H,8H2
定義日:2020-03-13
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide
SZ7
SZ7
表記:~{N}-[(~{E})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide
組成式:C9 H10 N2 O S
SMILES:O=C(NN=Cc1sccc1)C2CC2
InChi:InChI=1S/C9H10N2OS/c12-9(7-3-4-7)11-10-6-8-2-1-5-13-8/h1-2,5-7H,3-4H2,(H,11,12)/b10-6+
定義日:2020-03-13
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:~{N}-[(~{E})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide
SZA
SZA
表記:~{N}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide
組成式:C12 H12 N2 O S
SMILES:O=C(NCCc1sccc1)c2ccncc2
InChi:InChI=1S/C12H12N2OS/c15-12(10-3-6-13-7-4-10)14-8-5-11-2-1-9-16-11/h1-4,6-7,9H,5,8H2,(H,14,15)
定義日:2020-03-13
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:~{N}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide
U0A
U0A
表記:11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
組成式:C22 H19 N3 O4 S2
SMILES:c14c(cc(cc1)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)NC(c3ccccc3S4)=O
InChi:InChI=1S/C22H19N3O4S2/c23-31(28,29)16-8-5-14(6-9-16)11-12-24-21(26)15-7-10-20-18(13-15)25-22(27)17-3-1-2-4-19(17)30-20/h1-10,13H,11-12H2,(H,24,26)(H,25,27)(H2,23,28,29)
定義日:2020-04-06
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

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