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60Z
60Z
表記:(3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione
組成式:C36 H51 N O7
SMILES:C14(OC(C(C(C(C)CC=CCC=CC(OC(C2CCCCN2C(=O)C1=O)=O)C(Cc3ccccc3)CC)O)C)CCC4C)O
InChi:InChI=1S/C36H51NO7/c1-5-28(23-27-16-10-8-11-17-27)31-19-12-7-6-9-15-24(2)32(38)26(4)30-21-20-25(3)36(42,44-30)33(39)34(40)37-22-14-13-18-29(37)35(41)43-31/h6,8-12,16-17,19,24-26,28-32,38,42H,5,7,13-15,18,20-23H2,1-4H3/b9-6+,19-12+/t24-,25-,26+,28-,29+,30+,31+,32+,36-/m1/s1
定義日:2016-01-12
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:(3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione
LXM
LXM
表記:[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone
組成式:C18 H17 N O3
SMILES:OC[CH]1CN([CH]2[CH]1Oc3ccccc23)C(=O)c4ccccc4
InChi:InChI=1S/C18H17NO3/c20-11-13-10-19(18(21)12-6-2-1-3-7-12)16-14-8-4-5-9-15(14)22-17(13)16/h1-9,13,16-17,20H,10-11H2/t13-,16-,17-/m0/s1
定義日:2019-03-15
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone
LZV
LZV
表記:ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate
組成式:C13 H20 N2 O3
SMILES:CCOC(=O)[CH]1CN2N(CCC2=O)C13CCCC3
InChi:InChI=1S/C13H20N2O3/c1-2-18-12(17)10-9-14-11(16)5-8-15(14)13(10)6-3-4-7-13/h10H,2-9H2,1H3/t10-/m0/s1
定義日:2019-03-15
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate
LZY
LZY
表記:8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
組成式:C11 H13 F N2 O
SMILES:CN1Cc2cc(F)ccc2NCCC1=O
InChi:InChI=1S/C11H13FN2O/c1-14-7-8-6-9(12)2-3-10(8)13-5-4-11(14)15/h2-3,6,13H,4-5,7H2,1H3
定義日:2019-03-15
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
S7G
S7G
表記:~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide
組成式:C11 H14 N2 O
SMILES:CC(=O)N[CH]1CNc2ccccc2C1
InChi:InChI=1S/C11H14N2O/c1-8(14)13-10-6-9-4-2-3-5-11(9)12-7-10/h2-5,10,12H,6-7H2,1H3,(H,13,14)/t10-/m1/s1
定義日:2020-03-05
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide
S7S
S7S
表記:~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide
組成式:C7 H13 N5 O
SMILES:CCCC(=O)Nc1nnn(CC)n1
InChi:InChI=1S/C7H13N5O/c1-3-5-6(13)8-7-9-11-12(4-2)10-7/h3-5H2,1-2H3,(H,8,10,13)
定義日:2020-03-05
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide
S8J
S8J
表記:3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
組成式:C11 H13 N5 O2
SMILES:CCOc1cccc(c1)C(=O)Nc2nnn(C)n2
InChi:InChI=1S/C11H13N5O2/c1-3-18-9-6-4-5-8(7-9)10(17)12-11-13-15-16(2)14-11/h4-7H,3H2,1-2H3,(H,12,14,17)
定義日:2020-03-05
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
M1R
M1R
表記:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
組成式:C30 H38 N6 O2
SMILES:c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6
InChi:InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1
定義日:2019-10-31
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
M1X
M1X
表記:{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
組成式:C32 H37 Cl F N7 O2
SMILES:n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl
InChi:InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1
定義日:2019-11-01
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
NR5
NR5
表記:5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
組成式:C25 H35 Cl N6 O3
SMILES:CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12
InChi:InChI=1S/C25H35ClN6O3/c1-23(2,34)10-11-32-19-12-16(8-9-18(19)30(7)22(32)33)28-20-17(26)13-27-21(29-20)31-14-24(3,4)35-25(5,6)15-31/h8-9,12-13,34H,10-11,14-15H2,1-7H3,(H,27,28,29)
定義日:2019-12-11
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
QH4
QH4
表記:{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
組成式:C32 H39 N7 O2
SMILES:C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C
InChi:InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/m0/s1
定義日:2019-11-01
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
D8M
D8M
表記:2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide
組成式:C13 H19 N3 O4
SMILES:OC2C(CC(=O)NCc1ccccn1)OC(C2O)CN
InChi:InChI=1S/C13H19N3O4/c14-6-10-13(19)12(18)9(20-10)5-11(17)16-7-8-3-1-2-4-15-8/h1-4,9-10,12-13,18-19H,5-7,14H2,(H,16,17)/t9-,10+,12-,13+/m0/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide (non-preferred name)
D8P
D8P
表記:[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
組成式:C12 H19 N3 O
SMILES:c21CNCCC(N(c1nc(cc2)C)C)CO
InChi:InChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
NT2
NT2
表記:2,3,4,6-TETRA-O-SULFOHEXOPYRANOSE
組成式:C6 H12 O18 S4
SMILES:O=S(=O)(O)OCC1OC(O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
InChi:InChI=1S/C6H12O18S4/c7-6-5(24-28(17,18)19)4(23-27(14,15)16)3(22-26(11,12)13)2(21-6)1-20-25(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4+,5-,6+/m1/s1
定義日:2004-04-20
最終更新日:2020-04-13
識別子（ID）:2,3,4,6-tetra-O-sulfo-alpha-D-glucopyranose
SXG
SXG
表記:2,3,4,5,6-pentafluoro-N-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)benzenesulfonamide
組成式:C12 H3 F9 N2 O4 S2
SMILES:N[S](=O)(=O)c1c(F)c(F)c(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChi:InChI=1S/C12H3F9N2O4S2/c13-1-2(14)6(18)12(7(19)3(1)15)29(26,27)23-10-4(16)8(20)11(28(22,24)25)9(21)5(10)17/h23H,(H2,22,24,25)
定義日:2019-07-26
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3,5,6-tetrakis(fluoranyl)-4-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]sulfonylamino]benzenesulfonamide
U0M
U0M
表記:5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine
組成式:C9 H12 F N3 S
SMILES:C=1CCN(CC=1F)Cc2nnc(C)s2
InChi:InChI=1S/C9H12FN3S/c1-7-11-12-9(14-7)6-13-4-2-3-8(10)5-13/h3H,2,4-6H2,1H3
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine
U1D
U1D
表記:N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
組成式:C11 H14 N2 O2 S
SMILES:N(NC(C)=O)C(c2cc1CCCCc1s2)=O
InChi:InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15)
定義日:2020-04-08
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
L1Q
L1Q
表記:2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide
組成式:C9 H9 F4 N O2 S
SMILES:CCCc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O
InChi:InChI=1S/C9H9F4NO2S/c1-2-3-4-5(10)7(12)9(17(14,15)16)8(13)6(4)11/h2-3H2,1H3,(H2,14,15,16)
定義日:2019-07-13
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide
L2K
L2K
表記:3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine
組成式:C11 H10 F2 N4
SMILES:Fc1ccc(cc1F)C2=NNC3=NCCN3C2
InChi:InChI=1S/C11H10F2N4/c12-8-2-1-7(5-9(8)13)10-6-17-4-3-14-11(17)16-15-10/h1-2,5H,3-4,6H2,(H,14,16)
定義日:2019-07-16
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine
KFH
KFH
表記:2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
組成式:C6 H3 F4 N O2 S
SMILES:N[S](=O)(=O)c1c(F)c(F)cc(F)c1F
InChi:InChI=1S/C6H3F4NO2S/c7-2-1-3(8)5(10)6(4(2)9)14(11,12)13/h1H,(H2,11,12,13)
定義日:2019-05-20
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
KGK
KGK
表記:2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide
組成式:C7 H5 F4 N O2 S
SMILES:Cc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O
InChi:InChI=1S/C7H5F4NO2S/c1-2-3(8)5(10)7(15(12,13)14)6(11)4(2)9/h1H3,(H2,12,13,14)
定義日:2019-05-21
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide
KJ5
KJ5
表記:4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
組成式:C8 H7 F4 N O2 S
SMILES:CCc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O
InChi:InChI=1S/C8H7F4NO2S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h2H2,1H3,(H2,13,14,15)
定義日:2019-05-22
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
OS8
OS8
表記:(4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
組成式:C24 H30 N4 O3
SMILES:COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)C[CH](C)Nc34)c2c1
InChi:InChI=1S/C24H30N4O3/c1-16-14-22(29)27-20-8-3-7-19(23(20)26-16)24(30)25-11-5-13-28-12-4-6-17-9-10-18(31-2)15-21(17)28/h3,7-10,15-16,26H,4-6,11-14H2,1-2H3,(H,25,30)(H,27,29)/t16-/m1/s1
定義日:2020-04-01
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:(4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
OSN
OSN
表記:(4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
組成式:C25 H31 N3 O2
SMILES:COc1ccc2CCCN(CCCC=Cc3cccc4NC(=O)C[CH](C)Nc34)c2c1
InChi:InChI=1S/C25H31N3O2/c1-18-16-24(29)27-22-11-6-9-20(25(22)26-18)8-4-3-5-14-28-15-7-10-19-12-13-21(30-2)17-23(19)28/h4,6,8-9,11-13,17-18,26H,3,5,7,10,14-16H2,1-2H3,(H,27,29)/b8-4+/t18-/m1/s1
定義日:2020-04-01
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:(4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
QBP
QBP
表記:5-[4-(trifluoromethyl)phenyl]-1H-tetrazole
組成式:C8 H5 F3 N4
SMILES:C(F)(F)(c2ccc(c1nnnn1)cc2)F
InChi:InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-5(2-4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
定義日:2019-10-10
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:5-[4-(trifluoromethyl)phenyl]-1H-tetrazole

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