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61Q
61Q
Name:4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid
Formula:C52 H52 N12 O11
SMILES:NCCCOc1cc(C(O)=O)nc2c1cccc2NC(=O)c3cc(OCCCN)c4c(n3)c(ccc4)NC(=O)c5nc6c(cccc6c(c5)OCCCN)NC(=O)c7cc(c8c(n7)c([N+]([O-])=O)ccc8)OCCCN
InChi:InChI=1S/C52H52N12O11/c53-17-5-21-72-41-25-36(57-46-30(41)10-2-14-34(46)62-51(67)38-27-43(74-23-7-19-55)32-12-4-16-40(64(70)71)48(32)59-38)49(65)61-33-13-1-9-29-42(73-22-6-18-54)26-37(58-45(29)33)50(66)63-35-15-3-11-31-44(75-24-8-20-56)28-39(52(68)69)60-47(31)35/h1-4,9-16,25-28H,5-8,17-24,53-56H2,(H,61,65)(H,62,67)(H,63,66)(H,68,69)
Definition date:2016-01-13
Last modified:2016-10-28
Release date:2016-11-02
Identifier:4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid
7OX
7OX
Name:7-oxo-simocyclinone D8
Formula:C46 H40 Cl N O18
SMILES:C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[CH]1OC(C)=O)c4ccc5C(=O)[C]67O[C]6([CH](O)C[C]8(O)CC(=CC(=O)[C]78O)C)C(=O)c5c4O
InChi:InChI=1S/C46H40ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,50,52,55-56,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4-,7-5+,10-8?,11-9+/t21-,27-,28-,30+,38-,43-,44+,45-,46-/m1/s1
Definition date:2016-05-27
Last modified:2016-09-30
Release date:2016-10-05
6J4
6J4
Name:COENZYME F420-3
Formula:C34 H43 N6 O21 P
SMILES:C(=O)(C(C)OP(O)(=O)OCC(C(C(O)CN2c1cc(O)ccc1C=C3C2=NC(NC3=O)=O)O)O)NC(C(O)=O)CCC(=O)NC(C(=O)O)CCC(NC(CCC(=O)O)C(=O)O)=O
InChi:InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1
Definition date:2016-04-12
Last modified:2016-07-08
Release date:2016-07-13
Identifier:(3S,8S,13S,16S,18S,21R,22S,23S)-18,21,22,23-tetrahydroxy-24-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-16-methyl-5,10,15-trioxo-17,19-dioxa-4,9,14-triaza-18-phosphatetracosane-1,3,8,13-tetracarboxylic acid 18-oxide (non-preferred name)
RKF
RKF
Name:(11,12-difluorodipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)
Formula:C38 H20 F2 N12 Ru
SMILES:c1cc2c3c4c1N=CC=[N]4[Ru+2]56([N]3=CC=N2)([N]7=C8C(=CC=C7)c9c(nc1cc(c(cc1n9)F)F)C1=CC=C[N]5=C18)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]61
InChi:InChI=1S/C18H8F2N4.2C10H6N4.Ru/c19-11-7-13-14(8-12(11)20)24-18-10-4-2-6-22-16(10)15-9(17(18)23-13)3-1-5-21-15
Definition date:2013-11-01
Last modified:2014-10-03
Release date:2014-10-08
Identifier:(11,12-difluorodipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)
F9K
F9K
Name:(1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE
Formula:C42 H51 F2 N7 O9 S
SMILES:O=C1N(C)CCCC1C(=O)NC5C(=O)N4CC(OC(=O)N3Cc2cccc(F)c2C3)CC4C(=O)NC7(C(=O)NS(=O)(=O)c6cc(F)ccc6NCCCCCCC5)CC7C=C
InChi:InChI=1S/C42H51F2N7O9S/c1-3-26-21-42(26)40(56)48-61(58,59)35-19-27(43)15-16-32(35)45-17-8-6-4-5-7-14-33(46-36(52)29-12-10-18-49(2)38(29)54)39(55)51-23-28(20-34(51)37(53)47-42)60-41(57)50-22-25-11-9-13-31(44)30(25)24-50/h3,9,11,13,15-16,19,26,28-29,33-34,45H,1,4-8,10,12,14,17-18,20-24H2,2H3,(H,46,52)(H,47,53)(H,48,56)/t26-,28-,29+,33+,34+,42-/m1/s1
Definition date:2011-11-23
Last modified:2014-09-05
Identifier:(1R,2S,2'R,6'S,24a'S)-2-ethenyl-17'-fluoro-6'-({[(3S)-1-methyl-2-oxopiperidin-3-yl]carbonyl}amino)-19',19'-dioxido-5',21',24'-trioxo-1',2',3',5',6',7',8',9',10',11',12',13',14',20',21',23',24',24a'-octadecahydrospiro[cyclopropane-1,22'-pyrrolo[2,1-g][1,2,5,8,18]benzothiatetraazacycloicosin]-2'-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate
Q4I
Q4I
Name:8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
Formula:C68 H64 N12 O16 S
SMILES:O=S(=O)(N)c1ccc(cc1)C(=O)NCc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cccc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O)O)cc(nc89)C(=O)O)ccc%10
InChi:InChI=1S/C68H64N12O16S/c1-37(2)35-95-56-32-52(75-62-44(56)16-9-20-49(62)80-68(90)71-26-3-4-27-93-40-12-5-11-38(29-40)34-72-63(84)39-21-23-41(24-22-39)97(70,91)92)66(87)77-46-17-6-13-42-54(81)30-50(73-59(42)46)64(85)78-47-18-7-14-43-55(94-28-10-25-69)31-51(74-60(43)47)65(86)79-48-19-8-15-45-57(96-36-58(82)83)33-53(67(88)89)76-61(45)48/h5-9,11-24,29-33,37H,3-4,10,25-28,34-36,69H2,1-2H3,(H,72,84)(H,73,81)(H,77,87)(H,78,85)(H,79,86)(H,82,83)(H,88,89)(H2,70,91,92)(H2,71,80,90)
Definition date:2013-10-11
Last modified:2013-10-18
Release date:2013-10-23
Identifier:8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
1XJ
1XJ
Name:4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
Formula:C47 H55 Cl F3 N5 O6 S3
SMILES:Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7
InChi:InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
Definition date:2013-07-29
Last modified:2013-08-09
Release date:2013-08-14
Identifier:4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
R8G
R8G
Name:2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Formula:C46 H72 N12 O4
SMILES:O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCN(CC7)C)CCCN8CCN(C)CC8
InChi:InChI=1S/C46H72N12O4/c1-49-17-25-53(26-18-49)11-5-9-47-37-33-35-40-39-36(44(60)57(45(61)41(37)39)15-7-13-55-29-21-51(3)22-30-55)34-38(48-10-6-12-54-27-19-50(2)20-28-54)42(40)46(62)58(43(35)59)16-8-14-56-31-23-52(4)24-32-56/h33-34,47-48H,5-32H2,1-4H3
Definition date:2011-06-17
Last modified:2012-02-10
Identifier:2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
IPF
IPF
Name:N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMIDE
Formula:C50 H64 N8 O8
SMILES:O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C4N(C(=O)C(NC(=O)C(NC(=O)C)Cc3c2ccccc2nc3)C(C)C)CCC4)C(C)C)Cc6c5ccccc5nc6)C
InChi:InChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
Definition date:2005-06-27
Last modified:2011-06-04
Identifier:N-acetyl-L-tryptophyl-N-{(1S,2S,3S)-3-[(2S)-1-(N-acetyl-L-tryptophyl-L-valyl)pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxypropyl}-L-valinamide
CYU
CYU
Name:CALYCULIN A
Formula:C50 H81 N4 O15 P
SMILES:N#CC=C(/C=C/C=C(/C(=C/C(C)C(O)C(C)C(O)CC(OC)C3OC1(OC(C(C(O)C1)C)CC=Cc2nc(oc2)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C3OP(=O)(O)O)(C)C)C)C)C
InChi:InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37?,38-,39+,40-,41-,42+,43?,44?,45+,46-,50+/m0/s1
Definition date:2002-01-16
Last modified:2011-06-04
Identifier:(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(1S)-3-{[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino}-1-methylpropyl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl dihydrogen phosphate (non-preferred name)
RIF
RIF
Name:RIFAMYCIN CGP 4832
Formula:C49 H65 N3 O15
SMILES:O=C(OCC(=O)OC5C(C)C(OC)C=COC2(OC=1C(=C(O)C3C(O)=C(C(=C(O)C3C=1C2=O)N4CCOCC4)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C5C)C)C)C)CC6=CN(C=CC6)C
InChi:InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,32-,35?,36+,40-,41+,45+,49-/m0/s1
Definition date:2000-08-21
Last modified:2011-06-04
Identifier:2-oxo-2-{[(2S,5aR,9aR,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-morpholin-4-yl-1,11-dioxo-1,2,5a,9a-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl]oxy}ethyl (1-methyl-1,4-dihydropyridin-3-yl)acetate
RU8
RU8
Name:bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+)
Formula:C34 H26 I N7 O Ru
SMILES:ICC(=O)Nc1cc7c6c2c1cccn2[Ru+2]%105(n3ccccc3c4ccccn45)(n6ccc7)n8ccccc8c9ccccn9%10
InChi:InChI=1S/C14H10IN3O.2C10H8N2.Ru/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14
Definition date:2010-07-20
Last modified:2011-06-04
Identifier:bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+)
SM8
SM8
Name:SIMOCYCLINONE D8
Formula:C46 H42 Cl N O18
SMILES:Clc2c(O)ccc1C(O)=C(C(=O)Oc12)NC(=O)C=CC=CC=CC=CC(=O)OC3CC(OC(C)C3OC(=O)C)c8ccc7C(=O)C56OC6(C(O)CC4(O)CC(=CC(=O)C45O)C)C(O)c7c8O
InChi:InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30+,38-,41+,43-,44+,45-,46-/m1/s1
Definition date:2009-06-19
Last modified:2011-06-04
Identifier:(1R)-4-O-acetyl-1,5-anhydro-3-O-{(2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoyl}-2,6-dideoxy-1-[(4aR,6S,6aS,7S,12aS,12bR)-4a,6,7,8,12b-pentahydroxy-3-methyl-1,12-dioxo-1,4,4a,5,6,7,12,12b-octahydro-6a,12a-epoxytetraphen-9-yl]-D-arabino-hexitol
PFG
PFG
Name:10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID
Formula:C39 H44 N8 O15
SMILES:O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)O
InChi:InChI=1S/C39H44N8O15/c1-2-17-47(19-20-3-8-24-23(18-20)34(54)46-39(40)45-24)22-6-4-21(5-7-22)33(53)44-28(38(61)62)11-15-31(50)42-26(36(57)58)9-13-29(48)41-25(35(55)56)10-14-30(49)43-27(37(59)60)12-16-32(51)52/h1,3-8,18,25-28H,9-17,19H2,(H,41,48)(H,42,50)(H,43,49)(H,44,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H3,40,45,46,54)/t25-,26-,27?,28-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)carbonyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamylglutamic acid
<123

 

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数据于2024-07-17公开中

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