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LCQ
LCQ
表記:2-phenylazanyl-9~{H}-purine-6-carbonitrile
組成式:C12 H8 N6
SMILES:N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13
InChi:InChI=1S/C12H8N6/c13-6-9-10-11(15-7-14-10)18-12(17-9)16-8-4-2-1-3-5-8/h1-5,7H,(H2,14,15,16,17,18)
定義日:2019-08-05
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:2-phenylazanyl-9~{H}-purine-6-carbonitrile
LCW
LCW
表記:2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide
組成式:C15 H14 N6 O
SMILES:NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1
InChi:InChI=1S/C15H14N6O/c1-2-11-13-14(18-8-17-13)21-15(20-11)19-10-5-3-9(4-6-10)7-12(16)22/h2-6,8H,1,7H2,(H2,16,22)(H2,17,18,19,20,21)
定義日:2019-08-05
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide
LD5
LD5
表記:4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide
組成式:C13 H12 N6 O2 S
SMILES:N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1
InChi:InChI=1S/C13H12N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h2-7H,1H2,(H2,14,20,21)(H2,15,16,17,18,19)
定義日:2019-08-05
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide
LF5
LF5
表記:4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
組成式:C12 H13 Cl N2 O S
SMILES:CC(C)Oc1ccc(Cl)c2cc(sc12)C(N)=N
InChi:InChI=1S/C12H13ClN2OS/c1-6(2)16-9-4-3-8(13)7-5-10(12(14)15)17-11(7)9/h3-6H,1-2H3,(H3,14,15)
定義日:2019-08-10
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
LFB
LFB
表記:7-methoxy-1-benzothiophene-2-carboximidamide
組成式:C10 H10 N2 O S
SMILES:COc1cccc2cc(sc12)C(N)=N
InChi:InChI=1S/C10H10N2OS/c1-13-7-4-2-3-6-5-8(10(11)12)14-9(6)7/h2-5H,1H3,(H3,11,12)
定義日:2019-08-12
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:7-methoxy-1-benzothiophene-2-carboximidamide
LFQ
LFQ
表記:5-methyl-4-phenyl-thiophene-2-carboximidamide
組成式:C12 H12 N2 S
SMILES:Cc1sc(cc1c2ccccc2)C(N)=N
InChi:InChI=1S/C12H12N2S/c1-8-10(7-11(15-8)12(13)14)9-5-3-2-4-6-9/h2-7H,1H3,(H3,13,14)
定義日:2019-08-13
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:5-methyl-4-phenyl-thiophene-2-carboximidamide
LJW
LJW
表記:4-(methylamino)-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
組成式:C13 H17 N3 O S
SMILES:CNc1ccc(OC(C)C)c2sc(cc12)C(N)=N
InChi:InChI=1S/C13H17N3OS/c1-7(2)17-10-5-4-9(16-3)8-6-11(13(14)15)18-12(8)10/h4-7,16H,1-3H3,(H3,14,15)
定義日:2019-08-20
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:4-(methylamino)-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
D43
D43
表記:~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
組成式:C19 H26 N2 O3
SMILES:CC(C)[CH]1N(CC[C]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C
InChi:InChI=1S/C19H26N2O3/c1-12(2)15-19(10-11-21(15)17(23)24-18(3,4)5)13-8-6-7-9-14(13)20-16(19)22/h6-9,12,15H,10-11H2,1-5H3,(H,20,22)/t15-,19-/m0/s1
定義日:2019-06-21
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
D9U
D9U
表記:1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine
組成式:C32 H54 N10 O5
SMILES:NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH](CCCCNC1=O)NC(N)=N)cc2
InChi:InChI=1S/C32H54N10O5/c33-16-4-1-8-24-29(45)37-18-6-3-10-25(42-32(35)36)30(46)38-19-7-11-27(43)39-21-23-14-12-22(13-15-23)20-28(44)40-26(31(47)41-24)9-2-5-17-34/h12-15,24-26H,1-11,16-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25-,26-/m0/s1
定義日:2019-07-25
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine
DE0
DE0
表記:1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine
組成式:C31 H52 N10 O5
SMILES:NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2
InChi:InChI=1S/C31H52N10O5/c32-14-4-1-10-23-28(44)36-16-6-3-12-24(41-31(34)35)29(45)37-17-13-26(42)38-20-22-9-7-8-21(18-22)19-27(43)39-25(30(46)40-23)11-2-5-15-33/h7-9,18,23-25H,1-6,10-17,19-20,32-33H2,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,46)(H4,34,35,41)/t23-,24+,25-/m0/s1
定義日:2019-07-30
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine
DE6
DE6
表記:1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
組成式:C31 H52 N10 O5
SMILES:C[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
InChi:InChI=1S/C31H52N10O5/c1-20-27(43)37-19-22-10-8-9-21(17-22)18-26(42)39-24(12-3-6-15-33)30(46)40-23(11-2-5-14-32)28(44)36-16-7-4-13-25(29(45)38-20)41-31(34)35/h8-10,17,20,23-25H,2-7,11-16,18-19,32-33H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,34,35,41)/t20-,23-,24-,25+/m0/s1
定義日:2019-07-30
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
MYW
MYW
表記: Nidocarborane
組成式:C5 H8 B9 N O2 S
SMILES:N[S](=O)(=O)CCC[C+]123[B]45[B+]67[B-]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
InChi:InChI=1S/C5H8B9NO2S/c15-18(16,17)3-1-2-5-4-6-8-7(5)11(5)9(4,5)10(4,6)12(6,8)13(7,8,11)14(9,10,11)12/h1-3H2,(H2,15,16,17)/q+1
定義日:2019-10-29
最終更新日:2020-06-12
公開日:2020-06-17
HEO
HEO
表記:HEME O
組成式:C49 H58 Fe N4 O5
SMILES:[Fe]321N4C5=CC8=[N+]1C(=Cc7n2c(C=C6[N+]3=C(C=C4C(=C5CCC(=O)O)C)C(=C6C(O)CCC=C(/CCC=C(CCC=C(C)C)C)C)C)c(c7C=C)C)C(=C8CCC(=O)O)C
InChi:InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40
定義日:2000-09-28
最終更新日:2020-06-11
識別子（ID）:[3,3'-{7-ethenyl-12-[(1S,4Z,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}di(propanoato)(2-)]iron(2+)
R3Y
R3Y
表記:1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione
組成式:C23 H21 Cl F N3 O3 S
SMILES:Cc4cc(Cl)cc(c2ccnc3cc(CN1C(CCC1=O)=O)sc23)c4OC5CNCC5F
InChi:InChI=1S/C23H21ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h4-8,17,19,26H,2-3,9-11H2,1H3/t17-,19+/m0/s1
定義日:2020-01-29
最終更新日:2020-06-08
公開日:2020-04-29
識別子（ID）:1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}pyrrolidine-2,5-dione
R44
R44
表記:1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione
組成式:C25 H23 Cl N4 O4 S
SMILES:c1(Cl)cc(c2c(c1)CC(O2)C(N3CCNCC3)=O)c5ccnc6cc(CN4C(=O)CCC4=O)sc56
InChi:InChI=1S/C25H23ClN4O4S/c26-15-9-14-10-20(25(33)29-7-5-27-6-8-29)34-23(14)18(11-15)17-3-4-28-19-12-16(35-24(17)19)13-30-21(31)1-2-22(30)32/h3-4,9,11-12,20,27H,1-2,5-8,10,13H2/t20-/m1/s1
定義日:2020-01-29
最終更新日:2020-06-08
公開日:2020-04-29
識別子（ID）:1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione
UPD
UPD
表記:1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide
組成式:C14 H19 N3 O3
SMILES:N(c1cnc(cc1)OC)C(C2CCN(C(C)=O)CC2)=O
InChi:InChI=1S/C14H19N3O3/c1-10(18)17-7-5-11(6-8-17)14(19)16-12-3-4-13(20-2)15-9-12/h3-4,9,11H,5-8H2,1-2H3,(H,16,19)
定義日:2020-05-26
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide
UPJ
UPJ
表記:1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide
組成式:C15 H20 N2 O2
SMILES:N(c1ccccc1)(C)C(C2CCN(C(C)=O)CC2)=O
InChi:InChI=1S/C15H20N2O2/c1-12(18)17-10-8-13(9-11-17)15(19)16(2)14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3
定義日:2020-05-26
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide
UQM
UQM
表記:N-[4-(2-amino-2-oxoethyl)phenyl]acetamide
組成式:C10 H12 N2 O2
SMILES:NC(Cc1ccc(NC(C)=O)cc1)=O
InChi:InChI=1S/C10H12N2O2/c1-7(13)12-9-4-2-8(3-5-9)6-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
定義日:2020-05-27
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:N-[4-(2-amino-2-oxoethyl)phenyl]acetamide
UQS
UQS
表記:N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine
組成式:C10 H10 F N3
SMILES:n2ncc(NCc1ccccc1F)c2
InChi:InChI=1S/C10H10FN3/c11-10-4-2-1-3-8(10)5-12-9-6-13-14-7-9/h1-4,6-7,12H,5H2,(H,13,14)
定義日:2020-05-27
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine
UQV
UQV
表記:[2-(acetylamino)phenyl]acetic acid
組成式:C10 H11 N O3
SMILES:c1ccc(CC(=O)O)c(NC(C)=O)c1
InChi:InChI=1S/C10H11NO3/c1-7(12)11-9-5-3-2-4-8(9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
定義日:2020-05-27
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:[2-(acetylamino)phenyl]acetic acid
UR4
UR4
表記:2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
組成式:C12 H12 N2 O2 S
SMILES:n1c(csc1NC(COC)=O)c2ccccc2
InChi:InChI=1S/C12H12N2O2S/c1-16-7-11(15)14-12-13-10(8-17-12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)
定義日:2020-05-27
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
NTQ
NTQ
表記:(1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide
組成式:C17 H20 F2 N4 O2
SMILES:Cc1[nH]nc2NC(=O)C=C([CH]3CC[CH](CC3)NC(=O)[CH]4CC4(F)F)c12
InChi:InChI=1S/C17H20F2N4O2/c1-8-14-11(6-13(24)21-15(14)23-22-8)9-2-4-10(5-3-9)20-16(25)12-7-17(12,18)19/h6,9-10,12H,2-5,7H2,1H3,(H,20,25)(H2,21,22,23,24)/t9-,10-,12-/m0/s1
定義日:2019-12-13
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:(1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide
NTW
NTW
表記:2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile
組成式:C15 H18 N4 O
SMILES:Cc1n[nH]c2NC(=O)C=C([CH]3CC[CH](CC3)CC#N)c12
InChi:InChI=1S/C15H18N4O/c1-9-14-12(8-13(20)17-15(14)19-18-9)11-4-2-10(3-5-11)6-7-16/h8,10-11H,2-6H2,1H3,(H2,17,18,19,20)/t10-,11-
定義日:2019-12-13
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile
US7
US7
表記:1-[4-(methylsulfonyl)phenyl]piperazine
組成式:C11 H16 N2 O2 S
SMILES:N2CCN(c1ccc(S(=O)(C)=O)cc1)CC2
InChi:InChI=1S/C11H16N2O2S/c1-16(14,15)11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3
定義日:2020-05-28
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:1-[4-(methylsulfonyl)phenyl]piperazine
T9S
T9S
表記:ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate
組成式:C10 H12 N2 O2
SMILES:c21CN(Cc1cncc2)C(=O)OCC
InChi:InChI=1S/C10H12N2O2/c1-2-14-10(13)12-6-8-3-4-11-5-9(8)7-12/h3-5H,2,6-7H2,1H3
定義日:2020-03-18
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate

223790

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