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9YF
9YF
Name:(2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate
Formula:C44 H85 O13 P
SMILES:P(O)(OC1C(C(C(C(O)C1O)O)O)O)(OCC(COC(CCCCCCCC(C)CCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)=O
InChi:InChI=1S/C44H85O13P/c1-4-6-8-10-12-13-14-15-16-17-19-23-28-32-38(46)56-36(34-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)33-54-37(45)31-27-24-20-22-26-30-35(3)29-25-21-18-11-9-7-5-2/h35-36,39-44,47-51H,4-34H2,1-3H3,(H,52,53)/t35-,36+,39-,40+,41+,42+,43-,44-/m0/s1
Definition date:2018-08-30
Last modified:2018-11-09
Release date:2018-11-14
Identifier:(2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate
70J
70J
Name:3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione
Formula:C20 H23 N3 O4 S
SMILES:CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4
InChi:InChI=1S/C20H23N3O4S/c1-20(10-11-20)21-28(26,27)15-8-9-17-16(12-15)18(24)22(2)19(25)23(17)13-14-6-4-3-5-7-14/h3-9,12,21,26-27H,10-11,13H2,1-2H3
Definition date:2016-08-05
Last modified:2018-11-09
Release date:2018-11-14
Identifier:3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione
73L
73L
Name:1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
Formula:C23 H28 N6 O4 S2
SMILES:Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1
InChi:InChI=1S/C23H28N6O4S2/c1-14-20(34-15(2)25-14)13-28-19-6-5-17(35(32,33)26-23(3)7-8-23)9-18(19)21(30)29(22(28)31)12-16-10-24-27(4)11-16/h5-6,9-11,26,32-33H,7-8,12-13H2,1-4H3
Definition date:2016-08-19
Last modified:2018-11-09
Release date:2018-11-14
Identifier:1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
6JN
6JN
Name:3-oxopentanedioic acid
Formula:C5 H6 O5
SMILES:C(C(=O)O)C(CC(O)=O)=O
InChi:InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
Definition date:2016-04-15
Last modified:2018-11-09
Release date:2018-11-14
Identifier:3-oxopentanedioic acid
BY2
BY2
Name:[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
Formula:C14 H22 N2 O3
SMILES:CCN(C)C(=O)Oc1ccc(O)c(c1)[CH](C)N(C)C
InChi:InChI=1S/C14H22N2O3/c1-6-16(5)14(18)19-11-7-8-13(17)12(9-11)10(2)15(3)4/h7-10,17H,6H2,1-5H3/t10-/m1/s1
Definition date:2017-10-30
Last modified:2018-11-09
Release date:2018-11-14
Identifier:[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
DXS
DXS
Name:2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
Formula:C33 H33 Cl N4 O5 S
SMILES:c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCNS(c5c4cccc(c4ccc5)N(C)C)(=O)=O)=O
InChi:InChI=1S/C33H33ClN4O5S/c1-21-27(28-19-24(43-4)15-16-30(28)38(21)33(40)22-11-13-23(34)14-12-22)20-32(39)35-17-18-36-44(41,42)31-10-6-7-25-26(31)8-5-9-29(25)37(2)3/h5-16,19,36H,17-18,20H2,1-4H3,(H,35,39)
Definition date:2017-11-10
Last modified:2018-11-09
Release date:2018-11-14
Identifier:2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
DY1
DY1
Name:[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
Formula:C24 H23 F4 N O4 S
SMILES:c4c(S(C)(=O)=O)c2c(c1c(C(CC(O)=O)CCC1)n2C(C)c3ccc(cc3)C(F)(F)F)cc4F
InChi:InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1
Definition date:2017-11-13
Last modified:2018-11-09
Release date:2018-11-14
Identifier:[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
FFK
FFK
Name:[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate
Formula:C28 H49 N O12 P2
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
InChi:InChI=1S/C28H49NO12P2/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-38-42(34,35)41-43(36,37)40-28-25(29-23(6)31)27(33)26(32)24(18-30)39-28/h10,12,14,16,24-28,30,32-33H,7-9,11,13,15,17-18H2,1-6H3,(H,29,31)(H,34,35)(H,36,37)/b20-12-,21-14-,22-16-/t24-,25-,26-,27-,28-/m1/s1
Definition date:2018-06-27
Last modified:2018-11-09
Release date:2018-11-14
Identifier:[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate
D8N
D8N
Name:~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide
Formula:C11 H12 N2 O2
SMILES:CC(=O)Nc1ccc(cc1)[CH]2CC=NO2
InChi:InChI=1S/C11H12N2O2/c1-8(14)13-10-4-2-9(3-5-10)11-6-7-12-15-11/h2-5,7,11H,6H2,1H3,(H,13,14)/t11-/m1/s1
Definition date:2018-01-09
Last modified:2018-11-09
Release date:2018-11-14
Identifier:~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide
FUQ
FUQ
Name:Mo5 Cluster
Formula:H20 Mo5 O25
SMILES:O[Mo]1(O)(O)(O)O[Mo](O)(O)(O)(O)O[Mo](O)(O)(O)(O)O[Mo](O)(O)(O)(O)O[Mo](O)(O)(O)(O)O1
InChi:InChI=1S/5Mo.20H2O.5O/h
Definition date:2018-07-30
Last modified:2018-11-09
Release date:2018-11-14
Identifier:2,2,2,2,4,4,4,4,6,6,6,6,8,8,8,8,10,10,10,10-icosakis(oxidanyl)-1,3,5,7,9-pentaoxa-2$l^{6},4$l^{6},6$l^{6},8$l^{6},10$l^{6}-pentamolybdacyclodecane
G4A
G4A
Name:2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium
Formula:C19 H19 N2 O4 S2
SMILES:c4c3c(OC(=C/c2sc1ccccc1[n+]2CCCS(O)(=O)=O)N3C)ccc4
InChi:InChI=1S/C19H18N2O4S2/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3/p+1
Definition date:2018-05-04
Last modified:2018-11-09
Release date:2018-11-14
Identifier:2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium
G9V
G9V
Name:6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
Formula:C24 H25 N5 O3
SMILES:c3c(cc(C1=CN(CC[C@H]=C)C(c2nccc12)=O)c4c3n(C)cn4)C(N5CCOCC5)=O
InChi:InChI=1S/C24H25N5O3/c1-3-4-7-29-14-19(17-5-6-25-22(17)24(29)31)18-12-16(13-20-21(18)26-15-27(20)2)23(30)28-8-10-32-11-9-28/h3,5-6,12-15,25H,1,4,7-11H2,2H3
Definition date:2018-05-17
Last modified:2018-11-09
Release date:2018-11-14
Identifier:6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
L36
L36
Name:ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate
Formula:C15 H23 N3 O3
SMILES:CCCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC
InChi:InChI=1S/C15H23N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,20)
Definition date:2018-05-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate
H7P
H7P
Name:(2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
Formula:C24 H24 Cl F N2 O
SMILES:C3(c2c1c(ccc(c1)F)ncc2)CCC(CC3)C(C(Nc4ccc(cc4)Cl)=O)C
InChi:InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
Definition date:2018-06-12
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
HG4
HG4
Name:1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}
Formula:C34 H38 N12 O4
SMILES:c6(cc(C(Nc2n(c1c(cc(cc1)C(N)=O)n2)CCCCn5c(NC(c3n(CC)nc(c3)C)=O)nc4c5ccc(c4)C(=O)N)=O)n(CC)n6)C
InChi:InChI=1S/C34H38N12O4/c1-5-45-27(15-19(3)41-45)31(49)39-33-37-23-17-21(29(35)47)9-11-25(23)43(33)13-7-8-14-44-26-12-10-22(30(36)48)18-24(26)38-34(44)40-32(50)28-16-20(4)42-46(28)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3,(H2,35,47)(H2,36,48)(H,37,39,49)(H,38,40,50)
Definition date:2018-06-29
Last modified:2018-11-02
Release date:2018-11-07
Identifier:1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}
HGJ
HGJ
Name:2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide
Formula:C23 H24 N6 O3
SMILES:c1c3c(cc(c1)C(N)=O)nc(NC(c2cc(nn2CC)C)=O)n3CC(O)c4ccccc4
InChi:InChI=1S/C23H24N6O3/c1-3-29-19(11-14(2)27-29)22(32)26-23-25-17-12-16(21(24)31)9-10-18(17)28(23)13-20(30)15-7-5-4-6-8-15/h4-12,20,30H,3,13H2,1-2H3,(H2,24,31)(H,25,26,32)/t20-/m0/s1
Definition date:2018-06-29
Last modified:2018-11-02
Release date:2018-11-07
Identifier:2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide
HJP
HJP
Name:3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
Formula:C7 H6 O5
SMILES:O=C(O)C=1OC(C)=CC(C=1O)=O
InChi:InChI=1S/C7H6O5/c1-3-2-4(8)5(9)6(12-3)7(10)11/h2,9H,1H3,(H,10,11)
Definition date:2018-07-08
Last modified:2018-11-02
Release date:2018-11-07
Identifier:3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
HKD
HKD
Name:4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
Formula:C9 H8 O5
SMILES:OC(=O)C=1C=C(O)C(=O)C(=CC=1C)O
InChi:InChI=1S/C9H8O5/c1-4-2-6(10)8(12)7(11)3-5(4)9(13)14/h2-3H,1H3,(H,13,14)(H2,10,11,12)
Definition date:2018-07-09
Last modified:2018-11-02
Release date:2018-11-07
Identifier:4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
HWY
HWY
Name:(3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C34 H41 N3 O8 S
SMILES:C(N(CC(C(Cc1ccccc1)NC(=O)OC4CC2C(OC(=O)N2c3ccccc3)C4)O)S(c5ccc(cc5)OC)(=O)=O)C(C)C
InChi:InChI=1S/C34H41N3O8S/c1-23(2)21-36(46(41,42)28-16-14-26(43-3)15-17-28)22-31(38)29(18-24-10-6-4-7-11-24)35-33(39)44-27-19-30-32(20-27)45-34(40)37(30)25-12-8-5-9-13-25/h4-17,23,27,29-32,38H,18-22H2,1-3H3,(H,35,39)/t27-,29+,30+,31-,32-/m1/s1
Definition date:2018-07-27
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
J0S
J0S
Name:(3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C28 H37 N3 O8 S
SMILES:O(c1ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC3CC2OC(=O)NC2C3)=O)Cc4ccccc4)=O)C
InChi:InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
Definition date:2018-08-02
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
7N0
7N0
Name:2-[(1~{S})-2-oxidanylidenecyclopentyl]ethanoic acid
Formula:C7 H10 O3
SMILES:OC(=O)C[CH]1CCCC1=O
InChi:InChI=1S/C7H10O3/c8-6-3-1-2-5(6)4-7(9)10/h5H,1-4H2,(H,9,10)/t5-/m0/s1
Definition date:2016-11-22
Last modified:2018-11-02
Release date:2018-11-07
Identifier:2-[(1~{S})-2-oxidanylidenecyclopentyl]ethanoic acid
975
975
Name:4-(2-hydroxyethyl)benzene-1,2-diol
Formula:C8 H10 O3
SMILES:OCCc1ccc(O)c(O)c1
InChi:InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
Definition date:2017-04-26
Last modified:2018-11-02
Release date:2018-11-07
Identifier:4-(2-hydroxyethyl)benzene-1,2-diol
8XR
8XR
Name:(3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
Formula:C24 H29 N3 O2
SMILES:C[CH]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)C(=O)Nc4ccc(C)cc4C
InChi:InChI=1S/C24H29N3O2/c1-15-9-11-20(16(2)13-15)25-23(28)18-10-12-21-22(14-18)27(19-7-5-6-8-19)17(3)24(29)26(21)4/h9-14,17,19H,5-8H2,1-4H3,(H,25,28)/t17-/m1/s1
Definition date:2017-11-06
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
8XX
8XX
Name:(3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
Formula:C22 H25 N3 O2
SMILES:C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4
InChi:InChI=1S/C22H25N3O2/c1-14-5-8-17(9-6-14)23(3)22(27)16-7-12-19-20(13-16)25(18-10-11-18)15(2)21(26)24(19)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1
Definition date:2017-11-06
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
8L9
8L9
Name:5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid
Formula:C20 H14 Br Cl2 F N2 O6 S2
SMILES:Cc1cc(F)c(Br)cc1N[S](=O)(=O)c2ccc(N[S](=O)(=O)c3cc(Cl)cc(Cl)c3)cc2C(O)=O
InChi:InChI=1S/C20H14BrCl2FN2O6S2/c1-10-4-17(24)16(21)9-18(10)26-34(31,32)19-3-2-13(8-15(19)20(27)28)25-33(29,30)14-6-11(22)5-12(23)7-14/h2-9,25-26H,1H3,(H,27,28)
Definition date:2017-07-28
Last modified:2018-11-02
Release date:2018-11-07
Identifier:5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid

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数据于2024-07-31公开中

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