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TK5
TK5
Name:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Formula:C34 H45 N7 O5 S
SMILES:C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3
InChi:InChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30+/m1/s1
Definition date:2020-12-23
Last modified:2021-02-26
Release date:2021-03-03
Identifier:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
TKB
TKB
Name:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide
Formula:C29 H43 N7 O5 S
SMILES:Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)N[CH]4CCCN(C4)[S](C)(=O)=O)c1N
InChi:InChI=1S/C29H43N7O5S/c1-35-26(30)24(18-32-35)28(38)31-17-21-10-13-22(14-11-21)27(37)34-25(15-12-20-7-4-3-5-8-20)29(39)33-23-9-6-16-36(19-23)42(2,40)41/h10-11,13-14,18,20,23,25H,3-9,12,15-17,19,30H2,1-2H3,(H,31,38)(H,33,39)(H,34,37)/t23-,25+/m1/s1
Definition date:2020-12-23
Last modified:2021-02-26
Release date:2021-03-03
Identifier:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide
RXH
RXH
Name:Naproxen Methyl Ester
Formula:C15 H16 O3
SMILES:COC(=O)[CH](C)c1ccc2cc(OC)ccc2c1
InChi:InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3/t10-/m0/s1
Synonyms:Methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Definition date:2020-10-29
Last modified:2021-02-26
Release date:2021-03-03
Identifier:methyl (2~{S})-2-(6-methoxynaphthalen-2-yl)propanoate
RXK
RXK
Name:cyclohexanecarboxylic acid
Formula:C7 H12 O2
SMILES:OC(=O)C1CCCCC1
InChi:InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
Definition date:2020-10-30
Last modified:2021-02-26
Release date:2021-03-03
Identifier:cyclohexanecarboxylic acid
SU5
SU5
Name:1~{H}-indol-2-yl(pyridin-3-yl)methanone
Formula:C14 H10 N2 O
SMILES:O=C(c1[nH]c2ccccc2c1)c3cccnc3
InChi:InChI=1S/C14H10N2O/c17-14(11-5-3-7-15-9-11)13-8-10-4-1-2-6-12(10)16-13/h1-9,16H
Definition date:2020-12-01
Last modified:2021-02-26
Release date:2021-03-03
Identifier:1~{H}-indol-2-yl(pyridin-3-yl)methanone
QU4
QU4
Name:3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)
Formula:C22 H14 O9
SMILES:c1c(O)c(cc(c1)/C(c2ccc(c(c2)C(O)=O)O)=C3/C=CC(C(=C3)C(O)=O)=O)C(O)=O
InChi:InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
Synonyms:Aurintricarboxylic acid
Definition date:2019-12-19
Last modified:2021-02-26
Release date:2021-03-03
Identifier:3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)
S0Y
S0Y
Name:2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid
Formula:C13 H10 O3
SMILES:Cc1ccc2oc(C#C)c(CC(O)=O)c2c1
InChi:InChI=1S/C13H10O3/c1-3-11-10(7-13(14)15)9-6-8(2)4-5-12(9)16-11/h1,4-6H,7H2,2H3,(H,14,15)
Definition date:2020-03-03
Last modified:2021-02-26
Release date:2021-03-03
Identifier:2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid
XQA
XQA
Name:UDP-di-N-acetyl-alpha-bacillosamine
Formula:C19 H30 N4 O16 P2
SMILES:O=C(NC3C(C)OC(OP(O)(=O)OP(OCC1OC(C(C1O)O)N2C(=O)NC(C=C2)=O)(=O)O)C(C3O)NC(C)=O)C
InChi:InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1
Definition date:2020-12-31
Last modified:2021-02-26
Release date:2021-03-03
Identifier:(2R,3R,4S,5S,6R)-3,5-bis(acetylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
V8M
V8M
Name:N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:C18 H24 N4 O5 S
SMILES:C(CCC(NCCc1cc(ccc1O)N(=O)=O)=O)CC3C2C(NC(N2)=O)CS3
InChi:InChI=1S/C18H24N4O5S/c23-14-6-5-12(22(26)27)9-11(14)7-8-19-16(24)4-2-1-3-15-17-13(10-28-15)20-18(25)21-17/h5-6,9,13,15,17,23H,1-4,7-8,10H2,(H,19,24)(H2,20,21,25)/t13-,15+,17+/m1/s1
Definition date:2020-07-17
Last modified:2021-02-26
Release date:2021-03-03
Identifier:N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
XQD
XQD
Name:[(2~{R},3~{R},4~{S},5~{S},6~{R})-3-acetamido-5-[[(1~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-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]ethylsulfanyl]-1-oxidanyl-ethyl]amino]-6-methyl-4-oxidanyl-oxan-2-yl] [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
Formula:C40 H66 N11 O32 P5 S
SMILES:N6(C5C(C(C(COP(OP(OC4OC(C(NC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(O)C(O1)n2c3c(nc2)c(N)ncn3)OP(O)(=O)O)(C)O)C(O)C4NC(C)=O)C)(O)=O)(O)=O)O5)O)O)C(NC(C=C6)=O)=O
InChi:InChI=1S/C40H66N11O32P5S/c1-17-23(27(56)24(47-18(2)52)37(77-17)81-88(72,73)83-86(68,69)74-12-19-26(55)28(57)35(78-19)50-10-7-22(54)48-38(50)61)49-40(5,62)89-11-9-42-21(53)6-8-43-34(60)31(59)39(3,4)14-76-87(70,71)82-85(66,67)75-13-20-30(80-84(63,64)65)29(58)36(79-20)51-16-46-25-32(41)44-15-45-33(25)51/h7,10,15-17,19-20,23-24,26-31,35-37,49,55-59,62H,6,8-9,11-14H2,1-5H3,(H,42,53)(H,43,60)(H,47,52)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,41,44,45)(H,48,54,61)(H2,63,64,65)/t17-,19-,20-,23-,24-,26-,27+,28-,29-,30-,31+,35-,36-,37-,40+/m1/s1
Definition date:2020-12-31
Last modified:2021-02-26
Release date:2021-03-03
Identifier:(2R,3R,4S,5S,6R)-3-(acetylamino)-5-({(3R,5S,9R,19S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-19-yl}amino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
U68
U68
Name:(4-nitrophenyl) (2~{S})-2-(6-methoxynaphthalen-2-yl)propanoate
Formula:C20 H19 N O5
SMILES:COc1ccc2cc(ccc2c1)[CH](C)C(=O)Oc3ccc(cc3)N(O)O
InChi:InChI=1S/C20H19NO5/c1-13(20(22)26-18-9-6-17(7-10-18)21(23)24)14-3-4-16-12-19(25-2)8-5-15(16)11-14/h3-13,23-24H,1-2H3/t13-/m0/s1
Definition date:2021-01-25
Last modified:2021-02-26
Release date:2021-03-03
Identifier:[4-[bis(oxidanyl)amino]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
TBK
TBK
Name:~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
Formula:C32 H42 N6 O5 S
SMILES:C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3
InChi:InChI=1S/C32H42N6O5S/c1-44(42,43)37-18-7-10-26(22-37)35-31(40)27(17-14-23-8-3-2-4-9-23)36-30(39)25-15-12-24(13-16-25)20-34-32(41)28-21-33-29-11-5-6-19-38(28)29/h5-6,11-13,15-16,19,21,23,26-27H,2-4,7-10,14,17-18,20,22H2,1H3,(H,34,41)(H,35,40)(H,36,39)/t26-,27-/m0/s1
Definition date:2020-12-20
Last modified:2021-02-26
Release date:2021-03-03
Identifier:~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
U6J
U6J
Name:(1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
Formula:C6 H18 O24 P6
SMILES:C1(OP(O)(=O)O)C(OP(O)(OP(O)(O)=O)=O)C(C(C(O)C1OP(O)(O)=O)OP(O)(O)=O)OP(=O)(O)O
InChi:InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+
Definition date:2020-04-28
Last modified:2021-02-26
Release date:2021-03-03
Identifier:(1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
U71
U71
Name:(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
Formula:C6 H19 O27 P7
SMILES:C1(C(C(OP(O)(O)=O)C(OP(O)(OP(O)(O)=O)=O)C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OP(O)(O)=O
InChi:InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m0/s1
Definition date:2020-04-29
Last modified:2021-02-26
Release date:2021-03-03
Identifier:(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
U78
U78
Name:~{N}-[2-(2-methylphenyl)ethyl]ethanamide
Formula:C11 H15 N O
SMILES:CC(=O)NCCc1ccccc1C
InChi:InChI=1S/C11H15NO/c1-9-5-3-4-6-11(9)7-8-12-10(2)13/h3-6H,7-8H2,1-2H3,(H,12,13)
Definition date:2021-01-26
Last modified:2021-02-26
Release date:2021-03-03
Identifier:~{N}-[2-(2-methylphenyl)ethyl]ethanamide
U82
U82
Name:3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine
Formula:C20 H19 N3 O
SMILES:CC(C)(C)c1ccc(cc1)c2coc3ccc(nc23)c4c[nH]nc4
InChi:InChI=1S/C20H19N3O/c1-20(2,3)15-6-4-13(5-7-15)16-12-24-18-9-8-17(23-19(16)18)14-10-21-22-11-14/h4-12H,1-3H3,(H,21,22)
Synonyms:3-(4-~{tert}-butylphenyl)-5-(1~{H}-pyrazol-4-yl)furo[3,2-b]pyridine
Definition date:2021-01-28
Last modified:2021-02-26
Release date:2021-03-03
Identifier:3-(4-~{tert}-butylphenyl)-5-(1~{H}-pyrazol-4-yl)furo[3,2-b]pyridine
YD1
YD1
Name:6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione
Formula:C15 H14 Cl2 N4 O3
SMILES:Clc1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
InChi:InChI=1S/C15H14Cl2N4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)
Definition date:2021-02-22
Last modified:2021-02-26
Release date:2021-03-03
Identifier:6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione
UEV
UEV
Name:(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
Formula:C6 H19 O27 P7
SMILES:C1(C(C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP(O)(=O)O)C1OP(=O)(O)O)OP(O)(O)=O)OP(=O)(O)O
InChi:InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4+,5-,6+
Definition date:2020-05-13
Last modified:2021-02-26
Release date:2021-03-03
Identifier:(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
G3C
G3C
Name:(1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Formula:C16 H16 Cl N O3
SMILES:Oc1ccc(cc1)[CH]2CNCCc3c(Cl)c(O)c(O)cc23
InChi:InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/t13-/m1/s1
Definition date:2020-07-21
Last modified:2021-02-26
Release date:2021-03-03
Identifier:(1~{R})-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol
G3O
G3O
Name:(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
Formula:C20 H27 N O3
SMILES:NC[CH]1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
InChi:InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11-,12+,13-,17-,18-,20-/m0/s1
Definition date:2020-07-21
Last modified:2021-02-26
Release date:2021-03-03
Identifier:(1~{R},3~{S})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol
G3U
G3U
Name:6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione
Formula:C19 H17 F2 N3 O4
SMILES:CN1C(=O)NC(=O)C(=C1c2ccc(Oc3ncccc3OC(F)F)cc2C)C
InChi:InChI=1S/C19H17F2N3O4/c1-10-9-12(27-17-14(28-18(20)21)5-4-8-22-17)6-7-13(10)15-11(2)16(25)23-19(26)24(15)3/h4-9,18H,1-3H3,(H,23,25,26)
Definition date:2020-07-21
Last modified:2021-02-26
Release date:2021-03-03
Identifier:6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione
G4C
G4C
Name:2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Formula:C24 H29 Cl2 N O3
SMILES:C[CH]1N([CH](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
InChi:InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1
Definition date:2020-07-21
Last modified:2021-02-26
Release date:2021-03-03
Identifier:2-[2,6-bis(chloranyl)phenyl]-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
F4X
F4X
Name:8-[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid
Formula:C32 H42 N O8
SMILES:CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)CCCCCCCC(O)=O
InChi:InChI=1S/C32H41NO8/c1-32(2)23-10-7-8-11-24(23)33(19-9-5-3-4-6-12-27(35)36)26(32)18-15-21-13-16-22(17-14-21)40-31-30(39)29(38)28(37)25(20-34)41-31/h7-8,10-11,13-18,25,28-31,34,37-39H,3-6,9,12,19-20H2,1-2H3/p+1/b18-15+/t25-,28+,29+,30-,31-/m1/s1
Definition date:2020-03-31
Last modified:2021-02-26
Release date:2021-03-03
Identifier:8-[2-[(~{E})-2-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid
F6L
F6L
Name:4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]methyl]benzoic acid
Formula:C32 H34 N O8
SMILES:CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)Cc5ccc(cc5)C(O)=O
InChi:InChI=1S/C32H33NO8/c1-32(2)23-5-3-4-6-24(23)33(17-20-7-12-21(13-8-20)30(38)39)26(32)16-11-19-9-14-22(15-10-19)40-31-29(37)28(36)27(35)25(18-34)41-31/h3-16,25,27-29,31,34-37H,17-18H2,1-2H3/p+1/b16-11+/t25-,27+,28+,29-,31-/m1/s1
Definition date:2020-04-02
Last modified:2021-02-26
Release date:2021-03-03
Identifier:4-[[2-[(~{E})-2-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]methyl]benzoic acid
FH0
FH0
Name:~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
Formula:C26 H28 N8 O
SMILES:CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4c5COCCn5nc4c6cccnc6)cc2
InChi:InChI=1S/C26H28N8O/c1-32-11-13-33(14-12-32)21-6-4-20(5-7-21)29-26-28-10-8-22(30-26)24-23-18-35-16-15-34(23)31-25(24)19-3-2-9-27-17-19/h2-10,17H,11-16,18H2,1H3,(H,28,29,30)
Definition date:2020-05-13
Last modified:2021-02-26
Release date:2021-03-03
Identifier:~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine

245663

數據於2025-12-03公開中

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