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EX0
EX0
Name:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
Formula:C26 H29 F N8 O
SMILES:CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
InChi:InChI=1S/C26H29FN8O/c1-3-36-26-31-23(28)22-25(32-26)35(24(30-22)18-8-19(27)11-29-10-18)13-17-6-4-16(5-7-17)12-34-15-20-9-21(34)14-33(20)2/h4-8,10-11,20-21H,3,9,12-15H2,1-2H3,(H2,28,31,32)/t20-,21-/m0/s1
Definition date:2020-02-13
Last modified:2020-11-06
Release date:2020-11-11
Identifier:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
EX3
EX3
Name:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
Formula:C27 H30 F N7 O
SMILES:CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
InChi:InChI=1S/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/t22-,23-/m0/s1
Definition date:2020-02-13
Last modified:2020-11-06
Release date:2020-11-11
Identifier:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
F5A
F5A
Name:2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid
Formula:C17 H15 Cl O4
SMILES:C(C(=O)O)(C)(C)Oc1ccc(cc1)C(c2ccc(cc2)Cl)=O
InChi:InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
Definition date:2019-01-23
Last modified:2020-11-06
Release date:2020-11-11
Identifier:2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid
F80
F80
Name:N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine
Formula:C19 H25 N5 O
SMILES:CNc1cc(C)nc(Nc2ccc(OC)c(c2)C3=CCNCCC3)n1
InChi:InChI=1S/C19H25N5O/c1-13-11-18(20-2)24-19(22-13)23-15-6-7-17(25-3)16(12-15)14-5-4-9-21-10-8-14/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24)
Definition date:2020-04-08
Last modified:2020-11-06
Release date:2020-11-11
Identifier:~{N}2-[4-methoxy-3-(2,3,4,7-tetrahydro-1~{H}-azepin-5-yl)phenyl]-~{N}4,6-dimethyl-pyrimidine-2,4-diamine
QKJ
QKJ
Name:3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
Formula:C18 H24 N4 O4
SMILES:c1ccc(CCC(=O)O)cc1OCCCOc2c(CC)nc(nc2N)N
InChi:InChI=1S/C18H24N4O4/c1-2-14-16(17(19)22-18(20)21-14)26-10-4-9-25-13-6-3-5-12(11-13)7-8-15(23)24/h3,5-6,11H,2,4,7-10H2,1H3,(H,23,24)(H4,19,20,21,22)
Definition date:2019-11-06
Last modified:2020-11-06
Release date:2020-11-11
Identifier:3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
QR2
QR2
Name:5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
Formula:C9 H4 Cl F3 N2 O2
SMILES:FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2
InChi:InChI=1S/C9H4ClF3N2O2/c10-6-2-1-4(3-5(6)9(11,12)13)7-14-15-8(16)17-7/h1-3H,(H,15,16)
Definition date:2020-07-24
Last modified:2020-11-06
Release date:2020-11-11
Identifier:5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
RFT
RFT
Name:butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate
Formula:C15 H24 N2 O3 S3
SMILES:C(C(SC(SCCCC)=S)(C)C)(NCCN1C(CCC1=O)=O)=O
InChi:InChI=1S/C15H24N2O3S3/c1-4-5-10-22-14(21)23-15(2,3)13(20)16-8-9-17-11(18)6-7-12(17)19/h4-10H2,1-3H3,(H,16,20)
Definition date:2020-05-13
Last modified:2020-11-06
Release date:2020-11-11
Identifier:butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate
Q52
Q52
Name:~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
Formula:C23 H27 Cl N4 O
SMILES:COc1ccc2nccc(CCN3CCC(CC3)NCc4ccc(Cl)cc4)c2n1
InChi:InChI=1S/C23H27ClN4O/c1-29-22-7-6-21-23(27-22)18(8-12-25-21)9-13-28-14-10-20(11-15-28)26-16-17-2-4-19(24)5-3-17/h2-8,12,20,26H,9-11,13-16H2,1H3
Definition date:2020-05-13
Last modified:2020-11-06
Release date:2020-11-11
Identifier:~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
Q6K
Q6K
Name:~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
Formula:C28 H35 N7 O2
SMILES:CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:InChI=1S/C28H35N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h8-13,16-18H,7,14-15H2,1-6H3,(H,30,36)(H,29,31,32)
Definition date:2020-05-25
Last modified:2020-11-06
Release date:2020-11-11
Identifier:~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
RUZ
RUZ
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
Formula:C16 H23 N5 O9 S
SMILES:N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23
InChi:InChI=1S/C16H23N5O9S/c17-8-1-7(3-22)2-10-12(8)21(6-19-10)16-14(25)13(24)11(30-16)5-29-31(27,28)20-15(26)9(18)4-23/h1-2,6,9,11,13-14,16,22-25H,3-5,17-18H2,(H,20,26)/t9-,11+,13+,14+,16+/m0/s1
Synonyms:SerS7HMDDA
Definition date:2020-10-21
Last modified:2020-11-06
Release date:2020-11-11
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
NQD
NQD
Name:(2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
Formula:C27 H38 O4
SMILES:C(CC(=CCCC2(C)CCc1cc(cc(c1O2)C)O)C)[C@H]=C(C)CCC=C(/C(=O)O)C
InChi:InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13-/t27-/m1/s1
Synonyms:garcinoic acid
Definition date:2019-05-23
Last modified:2020-11-06
Release date:2020-04-01
Identifier:(2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
C5F
C5F
Name:2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
Formula:C13 H14 Cl2 O3
SMILES:C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)C
InChi:InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1
Definition date:2019-01-23
Last modified:2020-11-06
Release date:2020-11-11
Identifier:2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
CD0
CD0
Name:2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
Formula:C21 H32 O2
SMILES:c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O
InChi:InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1
Definition date:2018-05-09
Last modified:2020-11-06
Release date:2020-11-11
Identifier:2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
UA7
UA7
Name:Brodifacoum
Formula:C31 H23 Br O3
SMILES:C4C(c2ccc(c1ccc(cc1)Br)cc2)Cc3ccccc3C4C=5C(Oc6c(C=5O)cccc6)=O
InChi:InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/t23-,27-/m1/s1
Synonyms:3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
Definition date:2020-05-06
Last modified:2020-11-06
Release date:2020-11-11
Identifier:3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
UAJ
UAJ
Name:Chlorophacinone
Formula:C23 H15 Cl O3
SMILES:c1ccc(cc1)C(C(C3C(=O)c2ccccc2C3=O)=O)c4ccc(Cl)cc4
InChi:InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H/t19-/m1/s1
Synonyms:2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione
Definition date:2020-05-06
Last modified:2020-11-06
Release date:2020-11-11
Identifier:2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione
UAV
UAV
Name:(2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione
Formula:C31 H48 O3
SMILES:c12c(cccc1)C(=O)C(C[C@H]=C(CCCC(CCCC(CCCC(C)C)C)C)C)(C(C2=O)C)O
InChi:InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23?,24-,26-,31+/m0/s1
Definition date:2020-05-06
Last modified:2020-11-06
Release date:2020-11-11
Identifier:(2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione
GB9
GB9
Name:N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide
Formula:C12 H8 Cl F N2 O
SMILES:Fc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2
InChi:InChI=1S/C12H8ClFN2O/c13-11-6-5-10(7-15-11)16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17)
Synonyms:ztz240
Definition date:2020-08-17
Last modified:2020-11-05
Release date:2020-09-16
Identifier:~{N}-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide
4D6
4D6
Name:Vaborbactam
Formula:C12 H16 B N O5 S
SMILES:c2ccc(CC(NC1CCC(OB1O)CC(=O)O)=O)s2
InChi:InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
Synonyms:{(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid
Definition date:2015-03-03
Last modified:2020-11-04
Release date:2015-04-01
Identifier:{(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid
WFY
WFY
Name:4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
Formula:C15 H18 Cl F N4 O
SMILES:Clc1cc(C(=O)N)nc2c1c(C)cn2C(C)C3(CNCC3)F
InChi:InChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15-/m0/s1
Definition date:2020-10-27
Last modified:2020-10-30
Release date:2020-11-04
Identifier:4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
FB9
FB9
Name:(3S,4R,8R,9R,10S)-N-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
Formula:C34 H37 N3 O5
SMILES:COC[CH]1[CH]([CH]2CN(C[CH](O)[CH](O)CN12)C(=O)Nc3ccc(OC4CC4)cc3)c5ccc(cc5)C#Cc6ccccc6
InChi:InChI=1S/C34H37N3O5/c1-41-22-30-33(25-11-9-24(10-12-25)8-7-23-5-3-2-4-6-23)29-19-36(20-31(38)32(39)21-37(29)30)34(40)35-26-13-15-27(16-14-26)42-28-17-18-28/h2-6,9-16,28-33,38-39H,17-22H2,1H3,(H,35,40)/t29-,30+,31+,32-,33+/m0/s1
Definition date:2020-04-27
Last modified:2020-10-30
Release date:2020-11-04
Identifier:(3~{S},4~{R},8~{R},9~{R},10~{S})-~{N}-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
E6O
E6O
Name:5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)benzamide
Formula:C21 H21 Cl N4 O5 S
SMILES:C[CH]([CH](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c3cccc4CCCc34
InChi:InChI=1S/C21H21ClN4O5S/c1-11(14-6-2-4-12-5-3-7-15(12)14)18(20-24-25-21(28)31-20)26-32(29,30)17-9-8-13(22)10-16(17)19(23)27/h2,4,6,8-11,18,26H,3,5,7H2,1H3,(H2,23,27)(H,25,28)/t11-,18+/m1/s1
Definition date:2019-11-06
Last modified:2020-10-30
Release date:2020-11-04
Identifier:5-chloranyl-2-[[(1~{S},2~{R})-2-(2,3-dihydro-1~{H}-inden-4-yl)-1-(2-oxidanylidene-3~{H}-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzamide
EL6
EL6
Name:[(2S)-2-octadecanoyloxypropyl] octadecanoate
Formula:C39 H76 O4
SMILES:CCCCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C39H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1
Definition date:2020-01-10
Last modified:2020-10-30
Release date:2020-11-04
Identifier:[(2~{S})-2-octadecanoyloxypropyl] octadecanoate
GYX
GYX
Name:N-[(3-acetamidophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
Formula:C27 H31 N3 O2
SMILES:C[CH](N1CCC(CC1)C(=O)NCc2cccc(NC(C)=O)c2)c3cccc4ccccc34
InChi:InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
Definition date:2020-10-09
Last modified:2020-10-30
Release date:2020-11-04
Identifier:~{N}-[(3-acetamidophenyl)methyl]-1-[(1~{R})-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
N28
N28
Name:4-[[[4-(aminomethyl)phenyl]carbamoyl-(4-oxidanylbutyl)amino]methyl]-~{N}-oxidanyl-benzamide
Formula:C20 H26 N4 O4
SMILES:NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(cc2)C(=O)NO)cc1
InChi:InChI=1S/C20H26N4O4/c21-13-15-5-9-18(10-6-15)22-20(27)24(11-1-2-12-25)14-16-3-7-17(8-4-16)19(26)23-28/h3-10,25,28H,1-2,11-14,21H2,(H,22,27)(H,23,26)
Definition date:2019-11-07
Last modified:2020-10-30
Release date:2020-11-04
Identifier:4-[[[4-(aminomethyl)phenyl]carbamoyl-(4-oxidanylbutyl)amino]methyl]-~{N}-oxidanyl-benzamide
EYR
EYR
Name:(6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene
Formula:C40 H68
SMILES:CC[CH](C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C40H68/c1-11-34(4)20-13-22-36(6)24-15-26-38(8)28-17-30-40(10)32-18-31-39(9)29-16-27-37(7)25-14-23-35(5)21-12-19-33(2)3/h19,22-23,26-27,30-31,34H,11-18,20-21,24-25,28-29,32H2,1-10H3/b35-23+,36-22+,37-27+,38-26+,39-31+,40-30+/t34-/m1/s1
Definition date:2020-02-26
Last modified:2020-10-30
Release date:2020-11-04
Identifier:(6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene

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数据于2024-07-17公开中

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