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GYW
GYW
表記:3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
組成式:C20 H19 N7 O3
SMILES:OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N
InChi:InChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2
定義日:2018-10-24
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
H3T
H3T
表記:Phospholipid PG(16:0/cy17:0)
組成式:C39 H75 O10 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCC[CH]1C[CH]1CCCCCC
InChi:InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36-,37+/m0/s1
定義日:2018-11-14
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:[(2~{R})-3-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[8-[(1~{R},2~{S})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate
N37
N37
表記:9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine
組成式:C24 H27 N7 O6
SMILES:c12ncnc(c1ncn2C3OC(C(C3O)O)CC(C#Cc4cccc(c4)C(N)=O)CCC(N)C(O)=O)N
InChi:InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
定義日:2019-05-01
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine
M2B
M2B
表記:5-Amino-1-Phenylpyrazole-4-Carboxamide
組成式:C10 H10 N4 O
SMILES:NC(=O)c1cnn(c2ccccc2)c1N
InChi:InChI=1S/C10H10N4O/c11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7/h1-6H,11H2,(H2,12,15)
定義日:2019-10-02
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:5-azanyl-1-phenyl-pyrazole-4-carboxamide
DN0
DN0
表記:2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide
組成式:C26 H29 N3 O3
SMILES:O=C(Cc1ccc(cn1)c2ccc(OCCN3CCOCC3)cc2)NCc4ccccc4
InChi:InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)
定義日:2019-08-15
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide
DU0
DU0
表記:2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol
組成式:C32 H52 O5
SMILES:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCCC(CO)CO
InChi:InChI=1S/C32H52O5/c1-20-7-13-32(36-19-20)21(2)29-28(37-32)16-27-25-6-5-23-15-24(35-14-10-22(17-33)18-34)8-11-30(23,3)26(25)9-12-31(27,29)4/h5,20-22,24-29,33-34H,6-19H2,1-4H3/t20-,21+,24+,25-,26+,27+,28+,29+,30+,31+,32-/m1/s1
定義日:2019-08-27
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol
R29
R29
表記:1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea
組成式:C15 H16 B N2 O4
SMILES:O[B-]1(O)OCc2ccc(NC(=O)NCc3ccccc3)cc12
InChi:InChI=1S/C15H16BN2O4/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-22-16(20,21)14(12)8-13/h1-8,20-21H,9-10H2,(H2,17,18,19)/q-1
定義日:2019-06-03
最終更新日:2019-10-18
公開日:2019-08-28
識別子（ID）:1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea
OJ7
OJ7
表記:3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1H-indole
組成式:C15 H10 Cl F3 N2
SMILES:c31c(nc(c1c2c(Cl)cc(cn2)C(F)(F)F)C)cccc3
InChi:InChI=1S/C15H10ClF3N2/c1-8-13(10-4-2-3-5-12(10)21-8)14-11(16)6-9(7-20-14)15(17,18)19/h2-7,21H,1H3
定義日:2019-06-25
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1H-indole
OK3
OK3
表記:(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
組成式:C17 H18 B N2 O6
SMILES:NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
InChi:InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1
定義日:2015-12-08
最終更新日:2019-10-18
公開日:2016-08-10
識別子（ID）:(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
Q3P
Q3P
表記:N~6~-glycyl-L-lysine
組成式:C8 H17 N3 O3
SMILES:C(CN)(NCCCCC(N)C(O)=O)=O
InChi:InChI=1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1
定義日:2019-09-16
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:N~6~-glycyl-L-lysine
9GF
9GF
表記:2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
組成式:C24 H40 O3
SMILES:CCCCCCC(C)(C)c2ccc(C1C(CCC(C1)O)CCCO)c(c2)O
InChi:InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
定義日:2018-04-20
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
9GL
9GL
表記:5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
組成式:C24 H28 Cl N3 O
SMILES:CCc1c(nc2ccc(cc12)Cl)C(NCCc3ccc(cc3)N4CCCCC4)=O
InChi:InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
定義日:2018-04-20
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
9SF
9SF
表記:3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
組成式:C16 H19 N3 O3
SMILES:N=2c1ccccc1C(N(C=2)CC(=O)CC3NCCCC3O)=O
InChi:InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
定義日:2018-07-17
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
MVY
MVY
表記:methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
組成式:C14 H16 Cl F N2 O3
SMILES:c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2)=O
InChi:InChI=1S/C14H16ClFN2O3/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1
定義日:2019-04-22
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
MW4
MW4
表記:ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
組成式:C15 H18 Cl F N2 O3
SMILES:c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
InChi:InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
定義日:2019-04-22
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
MWA
MWA
表記:(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
組成式:C13 H16 Cl F N2 O3 S
SMILES:c2(NC(C1CN(CCC1)S(C)(=O)=O)=O)ccc(c(c2)F)Cl
InChi:InChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1
定義日:2019-04-23
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
MWD
MWD
表記:(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
組成式:C16 H21 Cl F N3 O2
SMILES:O=C(C1CCCN(C(NCCC)=O)C1)Nc2ccc(c(c2)F)Cl
InChi:InChI=1S/C16H21ClFN3O2/c1-2-7-19-16(23)21-8-3-4-11(10-21)15(22)20-12-5-6-13(17)14(18)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1
定義日:2019-04-23
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
O51
O51
表記:(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
組成式:C15 H20 Cl F N4 O2
SMILES:C(CNC(N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CCC2)=O)N
InChi:InChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1
定義日:2019-06-11
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
8HO
8HO
表記:2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
組成式:C19 H16 N2 O5
SMILES:Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
InChi:InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
定義日:2017-07-11
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
O71
O71
表記:(4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid
組成式:C25 H24 N4 O4
SMILES:c4(CC)c(C#CC(c1cc3c(c(c1)c2ccc(cc2)CC(O)=O)OCO3)C)c(nc(n4)N)N
InChi:InChI=1S/C25H24N4O4/c1-3-20-18(24(26)29-25(27)28-20)9-4-14(2)17-11-19(23-21(12-17)32-13-33-23)16-7-5-15(6-8-16)10-22(30)31/h5-8,11-12,14H,3,10,13H2,1-2H3,(H,30,31)(H4,26,27,28,29)/t14-/m1/s1
定義日:2019-06-17
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:(4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid
P6J
P6J
表記:N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide
組成式:C22 H21 F2 N5 O3 S
SMILES:COCC12C(C1)C(N=C(S2)N)(C)c3c(F)c(F)cc(c3)NC(=O)c4cnc(cn4)OCC#C
InChi:InChI=1S/C22H21F2N5O3S/c1-4-5-32-17-10-26-15(9-27-17)19(30)28-12-6-13(18(24)14(23)7-12)21(2)16-8-22(16,11-31-3)33-20(25)29-21/h1,6-7,9-10,16H,5,8,11H2,2-3H3,(H2,25,29)(H,28,30)/t16-,21+,22+/m0/s1
定義日:2019-08-01
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide
AH3
AH3
表記:7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
組成式:C13 H17 N O3
SMILES:c2c1c(CCN(C1)C=O)cc(c2OCC)OC
InChi:InChI=1S/C13H17NO3/c1-3-17-13-7-11-8-14(9-15)5-4-10(11)6-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
定義日:2018-11-01
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
AH6
AH6
表記:6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
組成式:C13 H17 N O3
SMILES:c2c1CN(CCc1cc(c2OC)OCC)C=O
InChi:InChI=1S/C13H17NO3/c1-3-17-13-6-10-4-5-14(9-15)8-11(10)7-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
定義日:2018-11-01
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
AH9
AH9
表記:6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
組成式:C12 H15 N O3
SMILES:c2c1CN(CCc1cc(c2OC)OC)C=O
InChi:InChI=1S/C12H15NO3/c1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2/h5-6,8H,3-4,7H2,1-2H3
定義日:2018-11-02
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
AJL
AJL
表記:(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
組成式:C21 H22 N2 O3
SMILES:c2c1C(N(CCc1cc(c2OC)OC)C=O)Cc3cnc4ccccc34
InChi:InChI=1S/C21H22N2O3/c1-25-20-10-14-7-8-23(13-24)19(17(14)11-21(20)26-2)9-15-12-22-18-6-4-3-5-16(15)18/h3-6,10-13,19,22H,7-9H2,1-2H3/t19-/m0/s1
定義日:2018-11-03
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

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