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25I
25I
Name:Fluzoparib
Formula:C22 H16 F4 N6 O2
SMILES:Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F
InChi:InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
Synonyms:SHR3162
Definition date:2022-12-06
Last modified:2024-04-26
Release date:2024-05-01
Identifier:4-[[4-fluoranyl-3-[[2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
7TN
7TN
Name:Iguratimod
Formula:C17 H14 N2 O6 S
SMILES:CS(=O)(=O)Nc1cc2OC=C(NC=O)C(=O)c2cc1Oc1ccccc1
InChi:InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)
Synonyms:T 614
Definition date:2021-08-20
Last modified:2024-04-26
Release date:2024-05-01
Identifier:N-{7-[(methanesulfonyl)amino]-4-oxo-6-phenoxy-4H-1-benzopyran-3-yl}formamide
9M5
9M5
Name:~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide
Formula:C27 H33 N5 O2
SMILES:CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4
InChi:InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m0/s1
Definition date:2021-11-19
Last modified:2024-04-26
Release date:2024-05-01
Identifier:~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide
A1AFH
A1AFH
Name:7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
Formula:C17 H19 N3 O4
SMILES:NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OCC
InChi:InChI=1S/C17H19N3O4/c1-2-23-14-8-12-10(7-13(14)16(18)22)5-6-19-17(12)24-9-11-3-4-15(21)20-11/h5-8,11H,2-4,9H2,1H3,(H2,18,22)(H,20,21)/t11-/m0/s1
Definition date:2024-02-23
Last modified:2024-04-26
Release date:2024-05-01
Identifier:7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
A1AFO
A1AFO
Name:7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
Formula:C16 H17 N3 O4
SMILES:NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC
InChi:InChI=1S/C16H17N3O4/c1-22-13-7-11-9(6-12(13)15(17)21)4-5-18-16(11)23-8-10-2-3-14(20)19-10/h4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20)/t10-/m0/s1
Definition date:2024-02-23
Last modified:2024-04-26
Release date:2024-05-01
Identifier:7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
A1APJ
A1APJ
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide
Formula:C24 H19 Cl2 F2 N5 O2
SMILES:Cn1cc(cn1)c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F
InChi:InChI=1S/C24H19Cl2F2N5O2/c1-33-11-13(9-31-33)23-22(15-4-3-14(25)7-19(15)28)16(10-30-23)24(35)32-20(8-21(29)34)12-2-5-18(27)17(26)6-12/h2-7,9-11,20,30H,8H2,1H3,(H2,29,34)(H,32,35)/t20-/m0/s1
Definition date:2024-04-22
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide
A1H14
A1H14
Name:Ibrutinib (unbound form)
Formula:C25 H24 N6 O2
SMILES:Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C
InChi:InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1
Synonyms:1-[(3S)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Definition date:2024-01-11
Last modified:2024-04-26
Release date:2024-05-01
Identifier:1-[(3~{S})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
A1H2H
A1H2H
Name:(2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid
Formula:C9 H9 F N2 O4
SMILES:N[CH](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O
InChi:InChI=1S/C9H9FN2O4/c10-6-3-5(4-7(11)9(13)14)1-2-8(6)12(15)16/h1-3,7H,4,11H2,(H,13,14)/t7-/m0/s1
Definition date:2024-01-18
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid
A1H2I
A1H2I
Name:(2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid
Formula:C11 H12 N2 O4
SMILES:N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O
InChi:InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1
Definition date:2024-01-18
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid
A1H6E
A1H6E
Name:7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine
Formula:C28 H27 Cl2 N3 O2 S2
SMILES:Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
InChi:InChI=1S/C28H27Cl2N3O2S2/c29-24-14-19(6-8-23(24)20-4-2-1-3-5-20)18-31-21-16-28(17-21)10-12-33(13-11-28)37(34,35)22-7-9-25-26(15-22)36-27(30)32-25/h1-9,14-15,21,31H,10-13,16-18H2
Synonyms:GW2331
Definition date:2024-03-20
Last modified:2024-04-26
Release date:2024-05-01
Identifier:7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine
A1H6F
A1H6F
Name:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine
Formula:C30 H32 Cl N3 O2 S
SMILES:Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1
InChi:InChI=1S/C30H32ClN3O2S/c1-22-18-26-8-5-9-29(30(26)33-20-22)37(35,36)34-16-13-23(14-17-34)12-15-32-21-24-10-11-27(28(31)19-24)25-6-3-2-4-7-25/h2-11,18-20,23,32H,12-17,21H2,1H3
Synonyms:SCH66336
Definition date:2024-03-20
Last modified:2024-04-26
Release date:2024-05-01
Identifier:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine
A1H6I
A1H6I
Name:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
Formula:C28 H30 Cl N3 O2 S2
SMILES:Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3
InChi:InChI=1S/C28H30ClN3O2S2/c1-20-31-27-10-8-24(18-28(27)35-20)36(33,34)32-15-12-21(13-16-32)11-14-30-19-22-7-9-25(26(29)17-22)23-5-3-2-4-6-23/h2-10,17-18,21,30H,11-16,19H2,1H3
Definition date:2024-03-20
Last modified:2024-04-26
Release date:2024-05-01
Identifier:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
A1H6J
A1H6J
Name:methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate
Formula:C28 H30 Cl N3 O4 S2
SMILES:COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3
InChi:InChI=1S/C28H30ClN3O4S2/c1-36-28(33)19-32(38(34,35)23-11-13-26-27(17-23)37-20-31-26)15-7-3-6-14-30-18-21-10-12-24(25(29)16-21)22-8-4-2-5-9-22/h2,4-5,8-13,16-17,20,30H,3,6-7,14-15,18-19H2,1H3
Synonyms:Antibiotic 1233A, Bound Form
Definition date:2024-03-20
Last modified:2024-04-26
Release date:2024-05-01
Identifier:methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate
A1H7J
A1H7J
Name:~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide
Formula:C12 H18 B N2 O5 S
SMILES:O[B]1(O)O[CH](CN[S](=O)(=O)N2CCCC2)c3ccccc13
InChi:InChI=1S/C12H18BN2O5S/c16-13(17)11-6-2-1-5-10(11)12(20-13)9-14-21(18,19)15-7-3-4-8-15/h1-2,5-6,12,14,16-17H,3-4,7-9H2/t12-/m0/s1
Definition date:2024-04-02
Last modified:2024-04-26
Release date:2024-05-01
Identifier:~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide
A1LXW
A1LXW
Name:3-methyl-4-oxidanyl-benzoic acid
Formula:C8 H8 O3
SMILES:Cc1cc(ccc1O)C(O)=O
InChi:InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
Definition date:2024-02-06
Last modified:2024-04-26
Release date:2024-05-01
Identifier:3-methyl-4-oxidanyl-benzoic acid
SD0
SD0
Name:(S)-5-amino-2-(4-(2-amino-2-carboxyethyl)phenyl)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborinan-2-uide
Formula:C13 H20 B N2 O6
SMILES:N[CH](Cc1ccc(cc1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O
InChi:InChI=1S/C13H20BN2O6/c15-11(12(18)19)5-9-1-3-10(4-2-9)14(20)21-7-13(16,6-17)8-22-14/h1-4,11,17,20H,5-8,15-16H2,(H,18,19)/q-1/t11-,13-,14+/m0/s1
Synonyms:(2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-$l^{3}-oxidanyl-1,3,2$l^{4}-dioxaborinan-2-yl]phenyl]propanal
Definition date:2023-08-30
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-oxidanyl-1,3-dioxa-2-boranuidacyclohex-2-yl]phenyl]propanoic acid
U0U
U0U
Name:[2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
Formula:C16 H16 F2 N O5 P
SMILES:O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2
InChi:InChI=1S/C16H16F2NO5P/c17-16(18,12-6-2-1-3-7-12)11-19-15(20)10-24-13-8-4-5-9-14(13)25(21,22)23/h1-9H,10-11H2,(H,19,20)(H2,21,22,23)
Definition date:2023-01-18
Last modified:2024-04-26
Release date:2024-05-01
Identifier:[2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
U5U
U5U
Name:~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine
Formula:C15 H15 N4 Pd S
SMILES:CN(C)C(=NN=C(c1ccccc1)c2ccccn2)S[Pd]
InChi:InChI=1S/C15H16N4S.Pd/c1-19(2)15(20)18-17-14(12-8-4-3-5-9-12)13-10-6-7-11-16-13
Definition date:2023-05-17
Last modified:2024-04-26
Release date:2024-05-01
Identifier:~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine
UAC
UAC
Name:(2S)-2-[[(2S)-2-[(6-chloranyl-1H-indol-3-yl)methyl-[(2S)-2-[[(2S)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-N-(3,3-dimethylbutyl)-N-[(2S)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide
Formula:C45 H65 Cl N8 O6
SMILES:C[CH](N(C)C(=O)[CH](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[CH](C)N(C)C(=O)[CH](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[CH](C)C(=O)N4CCNCC4
InChi:InChI=1S/C45H65ClN8O6/c1-29(43(59)52(22-19-45(7,8)9)33(5)42(58)51-23-20-47-21-24-51)49(10)41(57)32(4)54(28-36-26-48-39-25-37(46)17-18-38(36)39)44(60)30(2)50(11)40(56)31(3)53(34(6)55)27-35-15-13-12-14-16-35/h12-18,25-26,29-33,47-48H,19-24,27-28H2,1-11H3/t29-,30-,31-,32-,33-/m0/s1
Definition date:2023-05-25
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(2~{S})-2-[[(2~{S})-2-[(6-chloranyl-1~{H}-indol-3-yl)methyl-[(2~{S})-2-[[(2~{S})-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-~{N}-(3,3-dimethylbutyl)-~{N}-[(2~{S})-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide
UH9
UH9
Name:[2-[2-[[2,2-bis(fluoranyl)-2-(3-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
Formula:C16 H15 F3 N O5 P
SMILES:O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2cccc(F)c2
InChi:InChI=1S/C16H15F3NO5P/c17-12-5-3-4-11(8-12)16(18,19)10-20-15(21)9-25-13-6-1-2-7-14(13)26(22,23)24/h1-8H,9-10H2,(H,20,21)(H2,22,23,24)
Definition date:2023-02-03
Last modified:2024-04-26
Release date:2024-05-01
Identifier:[2-[2-[[2,2-bis(fluoranyl)-2-(3-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
UKX
UKX
Name:(2S)-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide
Formula:C8 H14 N2 O2
SMILES:CC[CH](N1CCCC1=O)C(N)=O
InChi:InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1
Synonyms:levetiracetam
Definition date:2023-06-09
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(2~{S})-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide
UTI
UTI
Name:(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol
Formula:C30 H33 Br F N3 O5
SMILES:COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC
InChi:InChI=1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1
Synonyms:TBAJ-587
Definition date:2023-06-21
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol
VHL
VHL
Name:Tricarbonyl di(imidazole) rhenium(I)
Formula:C9 H6 N4 O3 Re
SMILES:[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re+](n1ccnc1)n2ccnc2
InChi:InChI=1S/2C3H3N2.3CO.Re/c2*1-2-5-3-4-1
Synonyms:di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+)
Definition date:2023-09-12
Last modified:2024-04-26
Release date:2024-05-01
Identifier:di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+)
VLX
VLX
Name:(2S)-2-[(4R)-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide
Formula:C11 H20 N2 O2
SMILES:CCC[CH]1CN([CH](CC)C(N)=O)C(=O)C1
InChi:InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1
Definition date:2023-07-28
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(2~{S})-2-[(4~{R})-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide
VZW
VZW
Name:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
Formula:C24 H23 F N4 O6 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5
InChi:InChI=1S/C24H23FN4O6S/c25-19-11-17-20(29(15-3-4-15)13-18(22(17)30)24(32)33)12-21(19)27-7-9-28(10-8-27)23(31)14-1-5-16(6-2-14)36(26,34)35/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,32,33)(H2,26,34,35)
Definition date:2023-04-21
Last modified:2024-04-26
Release date:2024-05-01
Identifier:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid

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數據於2024-05-01公開中

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