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48G
48G
表記:N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(naphthalen-1-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
組成式:C61 H106 N2 O10
SMILES:O=C(OCC1OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C1O)Nc3c2ccccc2ccc3
InChi:InChI=1S/C61H106N2O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-46-55(65)62-52(56(66)53(64)45-36-34-32-30-28-16-14-12-10-8-6-4-2)47-71-60-59(69)58(68)57(67)54(73-60)48-72-61(70)63-51-44-40-42-49-41-38-39-43-50(49)51/h38-44,52-54,56-60,64,66-69H,3-37,45-48H2,1-2H3,(H,62,65)(H,63,70)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1
定義日:2015-02-12
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(naphthalen-1-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
NKG
NKG
表記:N-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine
組成式:C18 H14 N2 O4
SMILES:O=C(NCC(=O)O)c1nc(ccc1O)c3c2ccccc2ccc3
InChi:InChI=1S/C18H14N2O4/c21-15-9-8-14(20-17(15)18(24)19-10-16(22)23)13-7-3-5-11-4-1-2-6-12(11)13/h1-9,21H,10H2,(H,19,24)(H,22,23)
定義日:2014-06-10
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:N-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine
GWX
GWX
表記:(2S)-6-AMINO-2-[[(1R)-1-(CYCLOHEXYLMETHYL)-2-OXO-2-[[(2S)-1,7,7-TRIMETHYLNORBORNAN-2-YL]AMINO]ETHYL]ARBAMOYLAMINO]HEXANOIC ACID
組成式:C26 H46 N4 O4
SMILES:CC1(C)[CH]2CC[C]1(C)[CH](C2)NC(=O)[CH](CC3CCCCC3)NC(=O)N[CH](CCCCN)C(O)=O
InChi:InChI=1S/C26H46N4O4/c1-25(2)18-12-13-26(25,3)21(16-18)30-22(31)20(15-17-9-5-4-6-10-17)29-24(34)28-19(23(32)33)11-7-8-14-27/h17-21H,4-16,27H2,1-3H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18-,19+,20-,21+,26+/m1/s1
定義日:2015-03-27
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:(2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-oxidanylidene-1-[[(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid
4EJ
4EJ
表記:4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
組成式:C20 H15 N5
SMILES:c1(ccc(cc1)c3n2nc(ccc2nc3)NCc4ccccc4)C#N
InChi:InChI=1S/C20H15N5/c21-12-15-6-8-17(9-7-15)18-14-23-20-11-10-19(24-25(18)20)22-13-16-4-2-1-3-5-16/h1-11,14H,13H2,(H,22,24)
定義日:2015-03-09
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
4EK
4EK
表記:6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine
組成式:C21 H18 F N5
SMILES:c1(cccc(c1)C5CCCN5c4nn3c(ncc3c2ncccc2)cc4)F
InChi:InChI=1S/C21H18FN5/c22-16-6-3-5-15(13-16)18-8-4-12-26(18)21-10-9-20-24-14-19(27(20)25-21)17-7-1-2-11-23-17/h1-3,5-7,9-11,13-14,18H,4,8,12H2/t18-/m1/s1
定義日:2015-03-10
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine
4F6
4F6
表記:4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile
組成式:C23 H18 F N5 O
SMILES:c5(cc(C4N(c3ccc1n(c(cn1)c2ccc(cc2)C#N)n3)CCOC4)ccc5)F
InChi:InChI=1S/C23H18FN5O/c24-19-3-1-2-18(12-19)21-15-30-11-10-28(21)23-9-8-22-26-14-20(29(22)27-23)17-6-4-16(13-25)5-7-17/h1-9,12,14,21H,10-11,15H2/t21-/m0/s1
定義日:2015-03-16
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile
4L4
4L4
表記:Hygromycin A
組成式:C23 H29 N O12
SMILES:CC(=O)C1OC(C(C1O)O)Oc2c(cc(cc2)[C@H]=C(C(NC4C(C3OCOC3C(O)C4O)O)=O)C)O
InChi:InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14-,15+,16+,17+,18+,19-,20-,21+,23-/m1/s1
定義日:2015-04-06
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:(2E)-3-{4-[(6-deoxy-beta-D-arabino-hexofuranosyl-5-ulose)oxy]-3-hydroxyphenyl}-2-methyl-N-[(3aR,4S,5R,6R,7S,7aS)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]prop-2-enamide
4M1
4M1
表記:2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
組成式:C26 H22 Cl2 N6 O
SMILES:c1ccc(cc1)C(c3nc2cc(c(cc2n3)C)C)CNC(c4c(cc(cc4Cl)n5cnnc5)Cl)=O
InChi:InChI=1S/C26H22Cl2N6O/c1-15-8-22-23(9-16(15)2)33-25(32-22)19(17-6-4-3-5-7-17)12-29-26(35)24-20(27)10-18(11-21(24)28)34-13-30-31-14-34/h3-11,13-14,19H,12H2,1-2H3,(H,29,35)(H,32,33)/t19-/m0/s1
定義日:2015-04-14
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
4M8
4M8
表記:(2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid
組成式:C5 H12 N O5 P
SMILES:O=P(CCC(C(O)=O)N)(O)OC
InChi:InChI=1S/C5H12NO5P/c1-11-12(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
定義日:2015-04-15
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:(2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid
4OK
4OK
表記:3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide
組成式:C24 H19 Cl2 N3 O3
SMILES:c1(ccc2c(c1)c4c(n2)c(C(=O)N)cc(c3cc(Cl)c(cc3)Cl)c4)C(N5CCOCC5)=O
InChi:InChI=1S/C24H19Cl2N3O3/c25-19-3-1-13(12-20(19)26)15-10-17-16-9-14(24(31)29-5-7-32-8-6-29)2-4-21(16)28-22(17)18(11-15)23(27)30/h1-4,9-12,28H,5-8H2,(H2,27,30)
定義日:2015-04-28
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide
0RW
0RW
表記:3-methyl-2H-indazole
組成式:C8 H8 N2
SMILES:n1c2ccccc2c(n1)C
InChi:InChI=1S/C8H8N2/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3,(H,9,10)
定義日:2012-05-10
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:3-methyl-2H-indazole
7DW
7DW
表記:11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
組成式:C41 H72 F N O9
SMILES:Fc1ccc(cc1)CCCCCCCCCCC(=O)NC(COC2OC(C(O)C(O)C2O)CO)C(O)C(O)CCCCCCCCCCCCCC
InChi:InChI=1S/C41H72FNO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-34(45)37(47)33(30-51-41-40(50)39(49)38(48)35(29-44)52-41)43-36(46)24-21-18-15-12-11-13-16-19-22-31-25-27-32(42)28-26-31/h25-28,33-35,37-41,44-45,47-50H,2-24,29-30H2,1H3,(H,43,46)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1
定義日:2015-02-13
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
1WA
1WA
表記:2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium
組成式:C10 H16 N5 O7 P
SMILES:O=P(O)(O)OCC3OC([n+]2c1NC(=NC(O)=[n+]1cc2)N)CC3O
InChi:InChI=1S/C10H14N5O7P/c11-8-12-9-14(1-2-15(9)10(17)13-8)7-3-5(16)6(22-7)4-21-23(18,19)20/h1-2,5-7,16H,3-4H2,(H4,11,13,17,18,19,20)/p+2/t5-,6+,7+/m0/s1
定義日:2013-06-28
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium
49Y
49Y
表記:(4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide
組成式:C46 H87 N O9
SMILES:O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCC=C/CCCCC2CC2CCCCCCCCCC
InChi:InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-39(49)42(51)38(35-55-46-45(54)44(53)43(52)40(34-48)56-46)47-41(50)32-28-24-20-19-22-26-30-37-33-36(37)29-25-21-17-12-10-8-6-4-2/h20,24,36-40,42-46,48-49,51-54H,3-19,21-23,25-35H2,1-2H3,(H,47,50)/b24-20-/t36-,37-,38+,39+,40-,42+,43+,44+,45-,46+/m1/s1
定義日:2015-02-18
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:(4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide
A5V
A5V
表記:(1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
組成式:C16 H25 N O2
SMILES:O(c1cc(ccc1)C(O)CCN)CC2CCCCC2
InChi:InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m0/s1
定義日:2015-01-07
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:(1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
A8V
A8V
表記:(1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
組成式:C16 H24 O3
SMILES:OC(CCO)c2cc(OCC1CCCCC1)ccc2
InChi:InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m0/s1
定義日:2015-04-27
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:(1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
A9V
A9V
表記:(1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
組成式:C16 H24 O3
SMILES:OC(c1cccc(c1)OCC2CCCCC2)CCO
InChi:InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m1/s1
定義日:2015-04-27
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:(1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
3C9
3C9
表記:1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
組成式:C16 H24 N6 O3 S
SMILES:O=S(=O)(N3CCCC(NC(=O)Nc1nc2c(nc1)ncc2)C3)CC(C)C
InChi:InChI=1S/C16H24N6O3S/c1-11(2)10-26(24,25)22-7-3-4-12(9-22)19-16(23)21-14-8-18-15-13(20-14)5-6-17-15/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,17,18)(H2,19,20,21,23)/t12-/m0/s1
定義日:2014-07-26
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CQ3
CQ3
表記:N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
組成式:C18 H22 Cl N5 O2
SMILES:CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl
InChi:InChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24)
定義日:2015-04-13
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
CQ6
CQ6
表記:7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
組成式:C14 H22 N4 O3 S
SMILES:CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1
InChi:InChI=1S/C14H22N4O3S/c1-2-22(19,20)18-6-3-11-9-15-14(17-13(11)10-18)16-12-4-7-21-8-5-12/h9,12H,2-8,10H2,1H3,(H,15,16,17)
定義日:2015-04-13
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CQ8
CQ8
表記:2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide
組成式:C18 H21 Cl N4 O2
SMILES:CNC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl
InChi:InChI=1S/C18H21ClN4O2/c1-20-18(24)13-4-2-3-5-15(13)23-16-10-17(21-11-14(16)19)22-12-6-8-25-9-7-12/h2-5,10-12H,6-9H2,1H3,(H,20,24)(H2,21,22,23)
定義日:2015-04-10
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide
TI9
TI9
表記:3-[(2S)-pyrrolidin-2-ylethynyl]pyridine
組成式:C11 H12 N2
SMILES:C1CCNC1C#Cc2cnccc2
InChi:InChI=1S/C11H12N2/c1-3-10(9-12-7-1)5-6-11-4-2-8-13-11/h1,3,7,9,11,13H,2,4,8H2/t11-/m0/s1
定義日:2015-05-13
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:3-[(2S)-pyrrolidin-2-ylethynyl]pyridine
4CE
4CE
表記:(2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
組成式:C30 H28 Cl2 N10 O4
SMILES:c1c(ccc2NC(C=C(c12)O)=O)c3c(nc(n3)C(NC(C=[C@H]c4cc(ccc4n5cnnn5)Cl)=O)CC(N6CCN(CC6)C)=O)Cl
InChi:InChI=1S/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/m0/s1
定義日:2015-02-27
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:(2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
4D5
4D5
表記:methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate
組成式:C28 H27 Cl2 N9 O5
SMILES:c1(ccc(cc1)c2c(nc(n2)C(NC(=O)[C@H]=[C@H]c3cc(ccc3n4cnnn4)Cl)CC(=O)N5CCOCC5)Cl)NC(OC)=O
InChi:InChI=1S/C28H27Cl2N9O5/c1-43-28(42)32-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-44-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-36-37-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,42)(H,33,40)(H,34,35)/b9-4+/t21-/m0/s1
定義日:2015-03-03
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate
4ED
4ED
表記:5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
組成式:C16 H14 N2 S
SMILES:c1ccncc1C=Cc3nc2cc(C)c(cc2s3)C
InChi:InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+
定義日:2015-03-06
最終更新日:2015-05-22
公開日:2015-05-27
識別子（ID）:5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole

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