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ITC
ITC
Name:ISO-7-CHLORTETRACYCLINE
Formula:C22 H23 Cl N2 O8
SMILES:O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3(O)C(=O)C(C(=O)N)=C(O)C4N(C)C
InChi:InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,28,32H,6-7H2,1-3H3,(H2,24,30)/t8-,9-,16-,21-,22-/m0/s1
Synonyms:(4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBOXAMIDE
Definition date:2010-03-15
Last modified:2021-03-13
Identifier:(4S,4aS,6S,8aS)-6-[(1S)-7-chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxamide
ITY
ITY
Name:icosa-5,8,11,14-tetraynoic acid
Formula:C20 H24 O2
SMILES:CCCCCC#CCC#CCC#CCC#CCCCC(O)=O
InChi:InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)
Synonyms:5,8,11,14-eicosatetraynoic acid
Definition date:2018-07-10
Last modified:2021-03-13
Release date:2020-11-11
Identifier:icosa-5,8,11,14-tetraynoic acid
D92
D92
Name:N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE
Formula:C23 H26 Cl N5 O2 S
SMILES:Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O)c3nc4c(s3)CN(CC4)C
InChi:InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1
Synonyms:(-)-CIS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
Definition date:2007-03-16
Last modified:2021-03-13
Identifier:N-[(1R,2S)-2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}cyclohexyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
D93
D93
Name:N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE
Formula:C23 H26 Cl N5 O2 S
SMILES:Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O)c3nc4c(s3)CN(CC4)C
InChi:InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17-/m1/s1
Synonyms:TRANS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
Definition date:2007-03-16
Last modified:2021-03-13
Identifier:N-[(1R,2R)-2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}cyclohexyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
DAY
DAY
Name:1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone
Formula:C30 H36 N2 O4
SMILES:O=C(CO)C4(O)C(C)CC5C6C=C(C3=Cc1c(cnn1c2ccccc2)CC3(C6C(O)CC45C)C)C
InChi:InChI=1S/C30H36N2O4/c1-17-10-21-23-11-18(2)30(36,26(35)16-33)29(23,4)14-25(34)27(21)28(3)13-19-15-31-32(24(19)12-22(17)28)20-8-6-5-7-9-20/h5-10,12,15,18,21,23,25,27,33-34,36H,11,13-14,16H2,1-4H3/t18-,21+,23+,25+,27-,28+,29+,30+/m1/s1
Synonyms:Deacylcortivazol
Definition date:2008-01-02
Last modified:2021-03-13
Identifier:1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone
DDN
DDN
Name:3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
Formula:C9 H15 N2 O8 P
SMILES:O=C1NC(O)C=CN1C2OC(C(O)C2)COP(=O)(O)O
InChi:InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1
Synonyms:((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
Definition date:2004-12-14
Last modified:2021-03-13
Identifier:(4R)-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one
AVW
AVW
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Formula:C15 H22 F N5 O12 P2
SMILES:FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C15H22FN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7+,8+,10-,11+,12+,15+/m0/s1
Synonyms:ribosyl-2-fluoro-deoxy-adenosine diphosphate ribose
Definition date:2009-07-14
Last modified:2021-03-13
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
B42
B42
Name:N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
Formula:C24 H34 N4 O6 S2
SMILES:O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C3=C(O)C(C)(CCC(C)C)CN(C3=O)C4CCCC4)C
InChi:InChI=1S/C24H34N4O6S2/c1-15(2)11-12-24(3)14-28(17-7-5-6-8-17)23(30)20(21(24)29)22-25-18-10-9-16(26-35(4,31)32)13-19(18)36(33,34)27-22/h9-10,13,15,17,26,29H,5-8,11-12,14H2,1-4H3,(H,25,27)/t24-/m1/s1
Synonyms:N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide
Definition date:2009-04-09
Last modified:2021-03-13
Identifier:N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
IVC
IVC
Name:Isovaleryl-coenzyme A
Formula:C26 H44 N7 O17 P3 S
SMILES:OP(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(=O)(O)OCC(C)(C(O)C(=O)NCCC(NCCSC(CC(C)C)=O)=O)C)(O)=O)(O)=O
InChi:InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
Synonyms:S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate
Definition date:2015-07-16
Last modified:2021-03-13
Release date:2015-09-09
Identifier:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-methylbutanethioate (non-preferred name)
J14
J14
Name:N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
Formula:C21 H30 F N5
SMILES:Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20-/m1/s1
Synonyms:N1-{(3'S,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
Definition date:2009-09-23
Last modified:2021-03-13
Identifier:N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
J1F
J1F
Name:((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-N-(2-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid
Formula:C24 H32 N13 O10 P
SMILES:C(N(CC(NCC3C(C(C(n2cnc1c(ncnc12)N)O3)O)O)=O)C(=O)CNC(C=5C(C)(C)NC4=C(C(=O)NC(=N4)N)N=5)=O)P(O)(O)=O
InChi:InChI=1S/C24H32N13O10P/c1-24(2)16(32-13-18(35-24)33-23(26)34-20(13)42)21(43)28-4-11(39)36(8-48(44,45)46)5-10(38)27-3-9-14(40)15(41)22(47-9)37-7-31-12-17(25)29-6-30-19(12)37/h6-7,9,14-15,22,40-41H,3-5,8H2,1-2H3,(H,27,38)(H,28,43)(H2,25,29,30)(H2,44,45,46)(H4,26,33,34,35,42)/t9-,14-,15-,22-/m1/s1
Synonyms:5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine
Definition date:2017-08-17
Last modified:2021-03-13
Release date:2018-08-15
Identifier:5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine
J1I
J1I
Name:5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine
Formula:C24 H35 N12 O8 P S
SMILES:NC=1NC(=O)C=2N=C(C(C)(NC=2N=1)C)C(=O)NCCN(CCSCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CP(O)(O)=O
InChi:InChI=1S/C24H35N12O8PS/c1-24(2)16(31-13-18(34-24)32-23(26)33-20(13)39)21(40)27-3-4-35(10-45(41,42)43)5-6-46-7-11-14(37)15(38)22(44-11)36-9-30-12-17(25)28-8-29-19(12)36/h8-9,11,14-15,22,37-38H,3-7,10H2,1-2H3,(H,27,40)(H2,25,28,29)(H2,41,42,43)(H4,26,32,33,34,39)/t11-,14-,15-,22-/m1/s1
Synonyms:(((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)ethyl)(2-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)ethyl)amino)methyl)phosphonic acid
Definition date:2017-08-17
Last modified:2021-03-13
Release date:2018-08-15
Identifier:5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine
JFD
JFD
Name:6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
Formula:C4 H4 Br N3 O2
SMILES:BrC=1C(=O)NC(=O)NC=1N
InChi:InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)
Synonyms:6-amino-5-bromopyrimidine-2,4(1H,3H)-dione
Definition date:2008-08-05
Last modified:2021-03-13
Identifier:6-amino-5-bromopyrimidine-2,4(1H,3H)-dione
JI4
JI4
Name:N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
Formula:C21 H30 F N5
SMILES:Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
Synonyms:N1-[(3' S,4' S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
Definition date:2009-09-22
Last modified:2021-03-13
Identifier:N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
JN3
JN3
Name:CHENODEOXYCHOLIC ACID
Formula:C24 H40 O4
SMILES:O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
InChi:InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
Synonyms:(3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLAN-24-OIC ACID
Definition date:2007-01-02
Last modified:2021-03-13
Identifier:(3alpha,5alpha,7beta,8alpha,17alpha)-3,7-dihydroxycholan-24-oic acid
K0I
K0I
Name:3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
Formula:C22 H23 N5 O2
SMILES:O=C(O)CCNc2nc(c1ncccc1)nc(c2)N3CCc4c(CC3)cccc4
InChi:InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
Synonyms:3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
Definition date:2012-05-01
Last modified:2021-03-13
Identifier:N-[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)pyrimidin-4-yl]-beta-alanine
K25
K25
Name:4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE
Formula:C9 H7 Br4 N3
SMILES:Brc2c1nc(nc1c(Br)c(Br)c2Br)N(C)C
InChi:InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)
Synonyms:DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE
Definition date:2005-05-17
Last modified:2021-03-13
Identifier:4,5,6,7-tetrabromo-N,N-dimethyl-1H-benzimidazol-2-amine
T58
T58
Name:2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione
Formula:C43 H53 N O9
SMILES:COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OC)c(OCC=CCOc6cccc2c6)c5)cc1OC
InChi:InChI=1S/C43H53NO9/c1-47-36-21-19-29(25-37(36)48-2)18-20-35-31-15-12-16-33(26-31)51-23-10-11-24-52-39-28-32(27-38(49-3)41(39)50-4)40(30-13-6-5-7-14-30)42(45)44-22-9-8-17-34(44)43(46)53-35/h10-12,15-16,19,21,25-28,30,34-35,40H,5-9,13-14,17-18,20,22-24H2,1-4H3/b11-10+/t34-,35+,40-/m0/s1
Definition date:2020-12-15
Last modified:2021-03-12
Release date:2021-03-17
T5B
T5B
Name:2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione
Formula:C43 H55 N O11
SMILES:COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OC)c(OC[CH](O)[CH](O)COc6cccc2c6)c5)cc1OC
InChi:InChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-39-24-30(23-38(51-3)41(39)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34+,35+,40-/m0/s1
Definition date:2020-12-15
Last modified:2021-03-12
Release date:2021-03-17
T5H
T5H
Name:2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione
Formula:C43 H55 N O11
SMILES:COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OC[CH](O)[CH](O)COc6cccc2c6)c(OC)c5)cc1OC
InChi:InChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-41-38(51-3)23-30(24-39(41)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34-,35+,40-/m0/s1
Definition date:2020-12-15
Last modified:2021-03-12
Release date:2021-03-17
U72
U72
Name:2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine
Formula:C12 H15 N3
SMILES:CN1Cc2cccc3CCCN(C1=N)c23
InChi:InChI=1S/C12H15N3/c1-14-8-10-5-2-4-9-6-3-7-15(11(9)10)12(14)13/h2,4-5,13H,3,6-8H2,1H3/b13-12+
Synonyms:3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-imine
Definition date:2021-01-27
Last modified:2021-03-12
Release date:2021-03-17
Identifier:3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-imine
V2P
V2P
Name:(2~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]pyrrolidine-2-carboxylic acid
Formula:C15 H21 N6 O8 P
SMILES:C(C4N(P(O)(OCC3C(O)C(O)C(n1c2c(nc1)c(N)ncn2)O3)=O)CCC4)(O)=O
InChi:InChI=1S/C15H21N6O8P/c16-12-9-13(18-5-17-12)20(6-19-9)14-11(23)10(22)8(29-14)4-28-30(26,27)21-3-1-2-7(21)15(24)25/h5-8,10-11,14,22-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,10+,11+,14+/m0/s1
Definition date:2020-06-19
Last modified:2021-03-12
Release date:2021-03-17
Identifier:(2S)-1-[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]pyrrolidine-2-carboxylic acid (non-preferred name)
Q7G
Q7G
Name:2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
Formula:C56 H92 O25
SMILES:C6=1C(C5C(CC=1)C4CC3C(C(C2(CCC(CO2)C)O3)C)C4(C)CC5)(CCC(C6)OCCC(COC7C(O)C(O)C(C(O7)CO)OC8C(C(O)C(C(O8)CO)O)O)COC9OC(C(C(C9O)O)OC%10C(C(C(O)C(CO)O%10)O)O)CO)C
InChi:InChI=1S/C56H92O25/c1-24-7-13-56(74-21-24)25(2)37-32(81-56)16-31-29-6-5-27-15-28(8-11-54(27,3)30(29)9-12-55(31,37)4)71-14-10-26(22-72-50-46(69)42(65)48(35(19-59)77-50)79-52-44(67)40(63)38(61)33(17-57)75-52)23-73-51-47(70)43(66)49(36(20-60)78-51)80-53-45(68)41(64)39(62)34(18-58)76-53/h5,24-26,28-53,57-70H,6-23H2,1-4H3/t24-,25+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56-/m1/s1
Definition date:2019-09-30
Last modified:2021-03-12
Release date:2021-03-17
Identifier:2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
V2S
V2S
Name:(2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-3-phenyl-propanoic acid
Formula:C19 H23 N6 O8 P
SMILES:C(C(NP(=O)(O)OCC3OC(n2c1c(c(N)ncn1)nc2)C(O)C3O)Cc4ccccc4)(O)=O
InChi:InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/t11-,12+,14+,15+,18+/m0/s1
Definition date:2020-06-19
Last modified:2021-03-12
Release date:2021-03-17
Identifier:(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-phenylpropanoic acid (non-preferred name)
WEV
WEV
Name:(5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose
Formula:C35 H58 O9
SMILES:COC1C=CC=C(CC(C)C(C(C=C(C=C(C(OC1C(C)C(O)C(C)C2(CC(O)C(C(O2)C(C)C)C)O)=O)OC)C)C)O)C
InChi:InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23-,24+,25+,26+,27-,28+,30+,31-,32-,33-,35-/m1/s1
Definition date:2020-10-22
Last modified:2021-03-12
Release date:2021-03-17
Identifier:(5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose

223532

数据于2024-08-07公开中

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