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LS9
LS9
Name:pyridin-3-ylboronic acid
Formula:C5 H6 B N O2
SMILES:OB(O)c1cccnc1
InChi:InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H
Definition date:2022-07-11
Last modified:2023-08-11
Release date:2023-08-16
Identifier:pyridin-3-ylboronic acid
LUU
LUU
Name:1~{H}-indol-5-ylmethanamine
Formula:C9 H10 N2
SMILES:NCc1ccc2[nH]ccc2c1
InChi:InChI=1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2
Definition date:2022-07-13
Last modified:2023-08-11
Release date:2023-08-16
Identifier:1~{H}-indol-5-ylmethanamine
LWE
LWE
Name:(+)-menthone
Formula:C10 H18 O
SMILES:CC(C)[CH]1CC[CH](C)CC1=O
InChi:InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
Definition date:2022-07-14
Last modified:2023-08-11
Release date:2023-08-16
Identifier:(2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexan-1-one
LZO
LZO
Name:5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid
Formula:C15 H16 O3 S
SMILES:OC(=O)CCCCc1sc(cc1)c2cccc(O)c2
InChi:InChI=1S/C15H16O3S/c16-12-5-3-4-11(10-12)14-9-8-13(19-14)6-1-2-7-15(17)18/h3-5,8-10,16H,1-2,6-7H2,(H,17,18)
Definition date:2022-07-18
Last modified:2023-08-11
Release date:2023-08-16
Identifier:5-[5-(3-hydroxyphenyl)thiophen-2-yl]pentanoic acid
M1U
M1U
Name:(1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol
Formula:C10 H17 Cl O
SMILES:CC(=C)[CH]1CC[C](C)(O)[CH](Cl)C1
InChi:InChI=1S/C10H17ClO/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1
Definition date:2022-07-21
Last modified:2023-08-11
Release date:2023-08-16
Identifier:(1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol
O1U
O1U
Name:(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-4,8,13,17-tetramethyl-3-oxidanyl-19-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
Formula:C40 H54 O4
SMILES:CC(=CC=CC=C(C)C=CC=C(C)C(O)=CC(=O)[C]1(C)C[CH](O)CC1(C)C)C=CC=C(C)C#CC2=C(C)C[CH](O)CC2(C)C
InChi:InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1
Synonyms:mytiloxanthin
Definition date:2023-01-20
Last modified:2023-08-11
Release date:2023-08-16
Identifier:(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-4,8,13,17-tetramethyl-3-oxidanyl-19-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
OF9
OF9
Name:(2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide
Formula:C28 H32 F4 N4 O4
SMILES:O[CH]([CH](Cc1ccccc1)NC(=O)[CH]2CC(F)(F)CN2C(=O)C3CCC(F)(F)CC3)C(=O)NCc4ccccn4
InChi:InChI=1S/C28H32F4N4O4/c29-27(30)11-9-19(10-12-27)26(40)36-17-28(31,32)15-22(36)24(38)35-21(14-18-6-2-1-3-7-18)23(37)25(39)34-16-20-8-4-5-13-33-20/h1-8,13,19,21-23,37H,9-12,14-17H2,(H,34,39)(H,35,38)/t21-,22-,23+/m1/s1
Definition date:2023-01-31
Last modified:2023-08-11
Release date:2023-08-16
Identifier:(2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide
OX9
OX9
Name:~{N}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide
Formula:C19 H11 Cl2 I2 N O3
SMILES:Oc1c(I)cc(I)cc1C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2
InChi:InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
Synonyms:rafoxanide
Definition date:2023-02-24
Last modified:2023-08-11
Release date:2023-08-16
Identifier:~{N}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide
OYO
OYO
Name:(3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
Formula:C8 H14 O5
SMILES:CC1(C)O[CH]2O[CH](CO)[CH](O)[CH]2O1
InChi:InChI=1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1
Definition date:2023-02-24
Last modified:2023-08-11
Release date:2023-08-16
Identifier:(3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CGZ
CGZ
Name:N-[(5S)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide
Formula:C14 H19 N3 O3 S
SMILES:CS(=O)(=O)Nc1c(O)ccc2C(CCCc21)C1=NCCN1
InChi:InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/t11-/m0/s1
Definition date:2023-07-17
Last modified:2023-08-11
Release date:2023-08-16
Identifier:N-[(5S)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide
GH0
GH0
Name:2-azanylethyl hydrogen sulfate
Formula:C2 H7 N O4 S
SMILES:NCCO[S](O)(=O)=O
InChi:InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)
Definition date:2022-02-02
Last modified:2023-08-11
Release date:2023-08-16
Identifier:2-azanylethyl hydrogen sulfate
HZI
HZI
Name:Mangiferin
Formula:C19 H18 O11
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O
InChi:InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
Synonyms:2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one
Definition date:2022-02-07
Last modified:2023-08-11
Release date:2023-08-16
Identifier:2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one
IKD
IKD
Name:2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
Formula:C19 H21 N7
SMILES:CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N)cc3)n2
InChi:InChI=1S/C19H21N7/c1-19(2,3)15-12-17(26-25-15)23-16-9-11-21-18(24-16)22-14-6-4-13(5-7-14)8-10-20/h4-7,9,11-12H,8H2,1-3H3,(H3,21,22,23,24,25,26)
Definition date:2023-08-01
Last modified:2023-08-11
Release date:2023-08-16
Identifier:2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
IUX
IUX
Name:~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
Formula:C14 H17 N3 O
SMILES:CC1(C)C[C]1(C)NC(=O)c2cc3cccn3cn2
InChi:InChI=1S/C14H17N3O/c1-13(2)8-14(13,3)16-12(18)11-7-10-5-4-6-17(10)9-15-11/h4-7,9H,8H2,1-3H3,(H,16,18)/t14-/m0/s1
Definition date:2022-04-13
Last modified:2023-08-11
Release date:2023-08-16
Identifier:~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
ZQB
ZQB
Name:Pomotrelvir bound form
Formula:C23 H28 Cl N5 O3
SMILES:Clc1cccc2cc([NH]c21)C(=O)NC(CC1CC1)C(=O)NC(CC1CCCNC1=O)C=N
InChi:InChI=1S/C23H28ClN5O3/c24-17-5-1-3-14-11-19(28-20(14)17)23(32)29-18(9-13-6-7-13)22(31)27-16(12-25)10-15-4-2-8-26-21(15)30/h1,3,5,11-13,15-16,18,25,28H,2,4,6-10H2,(H,26,30)(H,27,31)(H,29,32)/b25-12-/t15-,16-,18-/m0/s1
Definition date:2023-06-30
Last modified:2023-08-04
Release date:2023-08-09
Identifier:7-chloro-N-[(2S)-3-cyclopropyl-1-({(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
ZQH
ZQH
Name:[(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone
Formula:C32 H40 N2 O
SMILES:CC1(C)CN(CCC1N)C(=O)C12CC3CC(CC(C1)C/3=CCc1ccccc1)(C2)c1ccccc1
InChi:InChI=1S/C32H40N2O/c1-30(2)22-34(16-15-28(30)33)29(35)32-19-24-17-31(21-32,26-11-7-4-8-12-26)18-25(20-32)27(24)14-13-23-9-5-3-6-10-23/h3-12,14,24-25,28H,13,15-22,33H2,1-2H3/b27-14-/t24-,25+,28+,31+,32-/m0/s1
Definition date:2023-07-01
Last modified:2023-08-04
Release date:2023-08-09
Identifier:[(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone
WUC
WUC
Name:(15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
Formula:C39 H41 Cl F N5 O5 S
SMILES:O=C(O)c1n(C)c2c3ccc(Cl)c2c2c(CSCc4nn(C)c(CCc5cc6cc(F)ccc6c(OCCCc31)c5)c4)c(COCCOC)nn2C
InChi:InChI=1S/C39H41ClFN5O5S/c1-44-36-30-11-12-32(40)35(36)37-31(33(43-46(37)3)20-50-15-14-49-4)22-52-21-26-19-27(45(2)42-26)9-7-23-16-24-18-25(41)8-10-28(24)34(17-23)51-13-5-6-29(30)38(44)39(47)48/h8,10-12,16-19H,5-7,9,13-15,20-22H2,1-4H3,(H,47,48)
Definition date:2023-05-18
Last modified:2023-08-04
Release date:2023-08-09
Identifier:(15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid (non-preferred name)
ZR5
ZR5
Name:N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide
Formula:C21 H19 N3 O4 S2
SMILES:COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
InChi:InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
Definition date:2023-03-22
Last modified:2023-08-04
Release date:2023-08-09
Identifier:N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide
YOZ
YOZ
Name:(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
Formula:C12 H22 N4 O3
SMILES:OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1
InChi:InChI=1S/C12H22N4O3/c13-12(19)4-1-10(16(7-12)8-17)11(18)15-9-2-5-14-6-3-9/h8-10,14,19H,1-7,13H2,(H,15,18)/t10-,12+/m0/s1
Synonyms:Relebactam, the acylated, desulfated, imine-hydrolysis intermediate
Definition date:2023-02-15
Last modified:2023-08-04
Release date:2023-08-09
Identifier:(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
ZTL
ZTL
Name:(1R,2s,3S,5s,7s)-N-[(1r,4r)-4-(aminomethyl)cyclohexyl]-5-phenyladamantane-2-carboxamide
Formula:C24 H34 N2 O
SMILES:O=C(NC1CCC(CC1)CN)C1C2CC3CC1CC(C3)(C2)c1ccccc1
InChi:InChI=1S/C24H34N2O/c25-15-16-6-8-21(9-7-16)26-23(27)22-18-10-17-11-19(22)14-24(12-17,13-18)20-4-2-1-3-5-20/h1-5,16-19,21-22H,6-15,25H2,(H,26,27)/t16-,17-,18-,19+,21-,22-,24-
Definition date:2023-07-04
Last modified:2023-08-04
Release date:2023-08-09
Identifier:(1R,2s,3S,5s,7s)-N-[(1r,4r)-4-(aminomethyl)cyclohexyl]-5-phenyladamantane-2-carboxamide
VYW
VYW
Name:~{N}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylmethyl)pyridazine-3-carboxamide
Formula:C22 H20 N4 O3
SMILES:O=C(NC1CC1)c2cccc(NC(=O)C3=NN(Cc4ccccc4)C(=O)C=C3)c2
InChi:InChI=1S/C22H20N4O3/c27-20-12-11-19(25-26(20)14-15-5-2-1-3-6-15)22(29)24-18-8-4-7-16(13-18)21(28)23-17-9-10-17/h1-8,11-13,17H,9-10,14H2,(H,23,28)(H,24,29)
Definition date:2023-04-14
Last modified:2023-08-04
Release date:2023-08-09
Identifier:~{N}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylmethyl)pyridazine-3-carboxamide
KKB
KKB
Name:Seladelpar
Formula:C21 H23 F3 O5 S
SMILES:CCO[CH](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OCC(O)=O)c(C)c2
InChi:InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1
Definition date:2019-05-30
Last modified:2023-08-04
Release date:2023-08-09
Identifier:2-[4-[(2~{R})-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-phenoxy]ethanoic acid
ZHF
ZHF
Name:N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[(1H-imidazol-1-yl)methyl]benzamide
Formula:C23 H26 N4 O2 S
SMILES:CCCC(NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N1CCc2sccc2C1
InChi:InChI=1S/C23H26N4O2S/c1-2-4-20(23(29)27-10-7-21-19(15-27)8-12-30-21)25-22(28)18-6-3-5-17(13-18)14-26-11-9-24-16-26/h3,5-6,8-9,11-13,16,20H,2,4,7,10,14-15H2,1H3,(H,25,28)/t20-/m0/s1
Definition date:2023-06-23
Last modified:2023-08-04
Release date:2023-08-09
Identifier:N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[(1H-imidazol-1-yl)methyl]benzamide
UER
UER
Name:1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propan-1-one
Formula:C21 H23 Cl F3 N3 O3 S
SMILES:FC(F)(F)c1ccc(nc1)S(=O)(=O)C(C)(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChi:InChI=1S/C21H23ClF3N3O3S/c1-20(2,32(30,31)18-8-5-16(13-26-18)21(23,24)25)19(29)28-11-9-27(10-12-28)14-15-3-6-17(22)7-4-15/h3-8,13H,9-12,14H2,1-2H3
Definition date:2022-08-17
Last modified:2023-08-04
Release date:2023-08-09
Identifier:1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propan-1-one
Y0E
Y0E
Name:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
Formula:C30 H27 N3 O2
SMILES:CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29+/m0/s1
Definition date:2022-12-19
Last modified:2023-08-04
Release date:2023-08-09
Identifier:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide

224931

数据于2024-09-11公开中

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