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V0G
V0G
表記:N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide
組成式:C31 H30 Cl N7 O2
SMILES:c1c(ccc(c1)NC(=O)CCCN(C)C)C(=O)Nc2cccc(c2)Nc3nc(c(Cl)cn3)c4c5c(nc4)cccc5
InChi:InChI=1S/C31H30ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-5,7-10,12-15,17-19,33H,6,11,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)
定義日:2020-06-10
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide
OOH
OOH
表記:3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione
組成式:C15 H14 O7
SMILES:CCCCC(=O)C1=C(O)C(=O)c2c(O)c(O)cc(O)c2C1=O
InChi:InChI=1S/C15H14O7/c1-2-3-4-6(16)10-13(20)9-7(17)5-8(18)12(19)11(9)15(22)14(10)21/h5,17-19,21H,2-4H2,1H3
定義日:2020-03-25
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione
OAX
OAX
表記:4-chloranyl-N-[[cyclopropylmethyl(methanoyl)amino]methyl]benzamide
組成式:C13 H15 Cl N2 O2
SMILES:Clc1ccc(cc1)C(=O)NCN(CC2CC2)C=O
InChi:InChI=1S/C13H15ClN2O2/c14-12-5-3-11(4-6-12)13(18)15-8-16(9-17)7-10-1-2-10/h3-6,9-10H,1-2,7-8H2,(H,15,18)
定義日:2019-09-11
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:4-chloranyl-~{N}-[[cyclopropylmethyl(methanoyl)amino]methyl]benzamide
LJT
LJT
表記:2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
組成式:C23 H30 Cl N3 O3 S
SMILES:COc1cc2Sc3ccc(Cl)cc3N(CCCN4CCN(CCO)CC4)c2cc1OC
InChi:InChI=1S/C23H30ClN3O3S/c1-29-20-15-19-23(16-21(20)30-2)31-22-5-4-17(24)14-18(22)27(19)7-3-6-25-8-10-26(11-9-25)12-13-28/h4-5,14-16,28H,3,6-13H2,1-2H3
定義日:2019-08-20
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
LK8
LK8
表記:(2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide
組成式:C25 H22 Cl2 F3 N3 O3
SMILES:CNC(=O)[CH]1CCCN1C(=O)c2ccc(Cl)c(COc3cccc4c(cc(C)nc34)C(F)(F)F)c2Cl
InChi:InChI=1S/C25H22Cl2F3N3O3/c1-13-11-17(25(28,29)30)14-5-3-7-20(22(14)32-13)36-12-16-18(26)9-8-15(21(16)27)24(35)33-10-4-6-19(33)23(34)31-2/h3,5,7-9,11,19H,4,6,10,12H2,1-2H3,(H,31,34)/t19-/m0/s1
定義日:2019-08-21
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:(2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide
LYE
LYE
表記:bromophenol blue
組成式:C19 H10 Br4 O5 S
SMILES:Oc1c(Br)cc(cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3[S](O)(=O)=O
InChi:InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28)
定義日:2019-09-27
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:2-[[3,5-bis(bromanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]methyl]benzenesulfonic acid
OWK
OWK
表記:Metala-Carborane di-ethyl-sulfonamide
組成式:C8 H15 B18 Co N2 O4 S2
SMILES:C[C++]1(CC[S](N)(=O)=O)[B]23B4B5B6[B]247[B-]38[B]679B%10[B]189[Co]5%10%11%12B%13[C++]%14(C[B]%11%15%16B%17B%18[B][B-]%14%18B%19[B]%15%17[B]%12%13%16%19)CC[S](N)(=O)=O
InChi:InChI=1S/2C4H8B9NO2S.Co/c1-4(2-3-17(14,15)16)9-6-12(9)8-5-7-10(4)11(9,12)13(7,8,10)12
定義日:2020-04-06
最終更新日:2020-09-04
公開日:2020-09-09
MV5
MV5
表記:(2~{R})-2-azanyl-3-[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]disulfanyl]propanamide
組成式:C6 H13 N3 O2 S2
SMILES:N[CH](CSSC[CH](N)C(N)=O)C=O
InChi:InChI=1S/C6H13N3O2S2/c7-4(1-10)2-12-13-3-5(8)6(9)11/h1,4-5H,2-3,7-8H2,(H2,9,11)/t4-,5+/m1/s1
定義日:2019-10-24
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:(2~{R})-2-azanyl-3-[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]disulfanyl]propanamide
OY5
OY5
表記:CA IX mimic
組成式:C8 H12 B18 Co N2 O4 S2
SMILES:N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O
InChi:InChI=1S/2C4H6B9NO2S.Co/c2*14-17(15,16)2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11
定義日:2020-04-07
最終更新日:2020-09-04
公開日:2020-09-09
LQ2
LQ2
表記:4-aminocarbonylbenzoic acid
組成式:C8 H7 N O3
SMILES:NC(=O)c1ccc(cc1)C(O)=O
InChi:InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
定義日:2019-08-30
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:4-aminocarbonylbenzoic acid
Q9D
Q9D
表記:benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
組成式:C18 H18 N2 O5
SMILES:c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-]
InChi:InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1
定義日:2019-10-07
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
9RX
9RX
表記:2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid
組成式:C18 H14 N6 O3 S
SMILES:OC(=O)c1ccccc1c2[nH]nc(SCC(=O)Nc3[nH]c4ccccc4n3)n2
InChi:InChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25)
定義日:2018-07-05
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:2-[3-[2-(1~{H}-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1~{H}-1,2,4-triazol-5-yl]benzoic acid
F00
F00
表記:(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol
組成式:C17 H32 O6
SMILES:OC[CH]1O[CH](O)[CH](O)[CH](OCCCCCCCCCC=C)[CH]1O
InChi:InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h2,13-21H,1,3-12H2/t13-,14-,15-,16+,17+/m1/s1
定義日:2020-02-28
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol
FWX
FWX
表記:2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
組成式:C22 H29 N5 O2
SMILES:CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc3ccc(cc3)C(C)C
InChi:InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)
定義日:2020-06-29
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-4-carboxamide
S49
S49
表記:(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
組成式:C29 H33 N5 O4 S
SMILES:C(S(=O)(=O)NC(Cc1ccccc1)C(N3C(C(=O)NCc2ccc(/C(N)=N)cc2)CCC3)=O)c4ccccc4
InChi:InChI=1S/C29H33N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,33H,7,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
定義日:2015-03-23
最終更新日:2020-09-03
公開日:2015-07-15
識別子（ID）:N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
K6G
K6G
表記:[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate
組成式:C24 H51 N O7 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N](C)(C)C
InChi:InChI=1S/C24H51NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3,(H,28,29)
定義日:2018-11-01
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate
UFJ
UFJ
表記:N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide
組成式:C14 H19 I N2 O3
SMILES:c1c(ccc(c1)NC(CCCCCCC(=O)NO)=O)I
InChi:InChI=1S/C14H19IN2O3/c15-11-7-9-12(10-8-11)16-13(18)5-3-1-2-4-6-14(19)17-20/h7-10,20H,1-6H2,(H,16,18)(H,17,19)
定義日:2020-05-14
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide
UFS
UFS
表記:N~1~-(4-{4-[(hex-5-ynoyl)amino]benzene-1-carbonyl}phenyl)-N~8~-hydroxyoctanediamide
組成式:C27 H31 N3 O5
SMILES:c1cc(NC(CCCCCCC(NO)=O)=O)ccc1C(c2ccc(cc2)NC(CCCC#C)=O)=O
InChi:InChI=1S/C27H31N3O5/c1-2-3-6-9-24(31)28-22-16-12-20(13-17-22)27(34)21-14-18-23(19-15-21)29-25(32)10-7-4-5-8-11-26(33)30-35/h1,12-19,35H,3-11H2,(H,28,31)(H,29,32)(H,30,33)
定義日:2020-05-14
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:N~1~-(4-{4-[(hex-5-ynoyl)amino]benzene-1-carbonyl}phenyl)-N~8~-hydroxyoctanediamide
N3Z
N3Z
表記:~{N}-[(10~{S})-3,4,5-trimethoxy-16-methylidene-14-oxatetracyclo[9.7.0.0^{2,7}.0^{13,17}]octadeca-1(18),2,4,6,11,13(17)-hexaen-10-yl]ethanamide
組成式:C23 H25 N O5
SMILES:COc1cc2CC[CH](NC(C)=O)c3cc4OCC(=C)c4cc3c2c(OC)c1OC
InChi:InChI=1S/C23H25NO5/c1-12-11-29-19-10-16-17(9-15(12)19)21-14(6-7-18(16)24-13(2)25)8-20(26-3)22(27-4)23(21)28-5/h8-10,18H,1,6-7,11H2,2-5H3,(H,24,25)/t18-/m0/s1
定義日:2019-11-11
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:~{N}-[(10~{S})-3,4,5-trimethoxy-16-methylidene-14-oxatetracyclo[9.7.0.0^{2,7}.0^{13,17}]octadeca-1(18),2,4,6,11,13(17)-hexaen-10-yl]ethanamide
U3J
U3J
表記:xanthosine diphosphate
組成式:C10 H14 N4 O12 P2
SMILES:N1C(=O)c2ncn(c2NC1=O)C3C(O)C(C(COP(O)(=O)OP(=O)(O)O)O3)O
InChi:InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5+,6+,9-/m1/s1
定義日:2020-04-13
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:9-{5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-beta-D-lyxofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
UXP
UXP
表記:[(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol
組成式:C17 H22 N8 O
SMILES:C1CC1c2cc(nn2)Nc4nc(nc3c4cnn3)N5C(CO)CCCC5
InChi:InChI=1S/C17H22N8O/c26-9-11-3-1-2-6-25(11)17-20-15(12-8-18-24-16(12)21-17)19-14-7-13(22-23-14)10-4-5-10/h7-8,10-11,26H,1-6,9H2,(H3,18,19,20,21,22,23,24)/t11-/m1/s1
定義日:2020-06-03
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:[(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol
UYD
UYD
表記:(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol
組成式:C21 H26 N8 O
SMILES:C(Nc3nc(Nc1nn(C)c(c1)C(C)(C)C)c2c(nnc2)n3)(CO)c4ccccc4
InChi:InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
定義日:2020-06-04
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol
UYS
UYS
表記:3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide
組成式:C16 H17 N7 O
SMILES:c1(c(N(C)C)nc(N)c(n1)C(N=C(/N)N)=O)C#Cc2ccccc2
InChi:InChI=1S/C16H17N7O/c1-23(2)14-11(9-8-10-6-4-3-5-7-10)20-12(13(17)21-14)15(24)22-16(18)19/h3-7H,1-2H3,(H2,17,21)(H4,18,19,22,24)
定義日:2020-06-08
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide
U67
U67
表記:4-methylpentan-1-amine
組成式:C6 H15 N
SMILES:CC(C)CCCN
InChi:InChI=1S/C6H15N/c1-6(2)4-3-5-7/h6H,3-5,7H2,1-2H3
定義日:2020-04-27
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:4-methylpentan-1-amine
SZS
SZS
表記:methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
組成式:C17 H22 O9
SMILES:C1(C(O)C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)OC
InChi:InChI=1S/C17H22O9/c1-23-17-15(22)16(14(21)11(8-18)25-17)26-13(20)7-12(19)24-9-10-5-3-2-4-6-10/h2-6,11,14-18,21-22H,7-9H2,1H3/t11-,14+,15-,16+,17-/m1/s1
定義日:2020-03-13
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside

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