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QA9
QA9
Name:1-(4-aminophenyl)sulfonylguanidine
Formula:C7 H10 N4 O2 S
SMILES:NC(=N)N[S](=O)(=O)c1ccc(N)cc1
InChi:InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)
Definition date:2022-10-17
Last modified:2023-03-03
Release date:2023-03-08
Identifier:1-(4-aminophenyl)sulfonylguanidine
QGL
QGL
Name:2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid
Formula:C16 H22 O4
SMILES:CCCC[CH](CC)COC(=O)c1ccccc1C(O)=O
InChi:InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m0/s1
Synonyms:MEHP
Definition date:2022-10-28
Last modified:2023-03-03
Release date:2023-03-08
Identifier:2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid
QOI
QOI
Name:1,3,8-tris(oxidanyl)anthracene-9,10-dione
Formula:C14 H8 O5
SMILES:Oc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:InChI=1S/C14H8O5/c15-6-4-8-12(10(17)5-6)14(19)11-7(13(8)18)2-1-3-9(11)16/h1-5,15-17H
Definition date:2022-11-10
Last modified:2023-03-03
Release date:2023-03-08
Identifier:1,3,8-tris(oxidanyl)anthracene-9,10-dione
QOT
QOT
Name:3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione
Formula:C16 H12 O5
SMILES:COc1cc(O)c2C(=O)c3c(OC)cccc3C(=O)c2c1
InChi:InChI=1S/C16H12O5/c1-20-8-6-10-13(11(17)7-8)16(19)14-9(15(10)18)4-3-5-12(14)21-2/h3-7,17H,1-2H3
Definition date:2022-11-10
Last modified:2023-03-03
Release date:2023-03-08
Identifier:3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione
QP3
QP3
Name:1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione
Formula:C16 H12 O5
SMILES:COc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:InChI=1S/C16H12O5/c1-20-8-6-10-14(12(7-8)21-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3
Definition date:2022-11-10
Last modified:2023-03-03
Release date:2023-03-08
Identifier:1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione
QPF
QPF
Name:1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione
Formula:C15 H10 O5
SMILES:COc1cc(O)cc2C(=O)c3cccc(O)c3C(=O)c12
InChi:InChI=1S/C15H10O5/c1-20-11-6-7(16)5-9-13(11)15(19)12-8(14(9)18)3-2-4-10(12)17/h2-6,16-17H,1H3
Definition date:2022-11-10
Last modified:2023-03-03
Release date:2023-03-08
Identifier:1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione
QPO
QPO
Name:3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione
Formula:C15 H10 O5
SMILES:COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:InChI=1S/C15H10O5/c1-20-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
Definition date:2022-11-10
Last modified:2023-03-03
Release date:2023-03-08
Identifier:3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione
QTX
QTX
Name:~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:C25 H19 Cl2 N7 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(Cl)cc(Cl)c4)nc(nc12)c5cccnc5
InChi:InChI=1S/C25H19Cl2N7O/c1-14-5-6-15(25(35)30-19-10-17(26)9-18(27)11-19)8-21(14)31-23-20-13-29-34(2)24(20)33-22(32-23)16-4-3-7-28-12-16/h3-13H,1-2H3,(H,30,35)(H,31,32,33)
Definition date:2022-11-15
Last modified:2023-03-03
Release date:2023-03-08
Identifier:~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
QU6
QU6
Name:~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:C26 H23 N7 O2
SMILES:COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)c1
InChi:InChI=1S/C26H23N7O2/c1-16-9-10-17(26(34)29-19-7-4-8-20(13-19)35-3)12-22(16)30-24-21-15-28-33(2)25(21)32-23(31-24)18-6-5-11-27-14-18/h4-15H,1-3H3,(H,29,34)(H,30,31,32)
Definition date:2022-11-15
Last modified:2023-03-03
Release date:2023-03-08
Identifier:~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
QUU
QUU
Name:~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
Formula:C26 H20 F3 N7 O
SMILES:Cn1ncc2c(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)nc(nc12)c5cccnc5
InChi:InChI=1S/C26H20F3N7O/c1-15-8-9-19(32-25(37)16-5-3-7-18(11-16)26(27,28)29)12-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-6-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
Definition date:2022-11-15
Last modified:2023-03-03
Release date:2023-03-08
Identifier:~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
R0O
R0O
Name:4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:C32 H32 F3 N9 O
SMILES:CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F
InChi:InChI=1S/C32H32F3N9O/c1-20-6-7-21(15-27(20)39-29-25-18-37-43(3)30(25)41-28(40-29)22-5-4-10-36-17-22)31(45)38-24-9-8-23(26(16-24)32(33,34)35)19-44-13-11-42(2)12-14-44/h4-10,15-18H,11-14,19H2,1-3H3,(H,38,45)(H,39,40,41)
Definition date:2022-11-21
Last modified:2023-03-03
Release date:2023-03-08
Identifier:4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
R0T
R0T
Name:4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:C30 H24 F3 N9 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5cnc(C)c5)nc(nc12)c6cccnc6
InChi:InChI=1S/C30H24F3N9O/c1-17-6-7-19(29(43)37-22-10-21(30(31,32)33)11-23(12-22)42-15-18(2)35-16-42)9-25(17)38-27-24-14-36-41(3)28(24)40-26(39-27)20-5-4-8-34-13-20/h4-16H,1-3H3,(H,37,43)(H,38,39,40)
Definition date:2022-11-21
Last modified:2023-03-03
Release date:2023-03-08
Identifier:4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
R0X
R0X
Name:~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:C27 H25 N7 O3
SMILES:COc1cc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)cc(OC)c1
InChi:InChI=1S/C27H25N7O3/c1-16-7-8-17(27(35)30-19-11-20(36-3)13-21(12-19)37-4)10-23(16)31-25-22-15-29-34(2)26(22)33-24(32-25)18-6-5-9-28-14-18/h5-15H,1-4H3,(H,30,35)(H,31,32,33)
Definition date:2022-11-21
Last modified:2023-03-03
Release date:2023-03-08
Identifier:~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
R3L
R3L
Name:4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:C26 H23 N7 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(C)c4)nc(nc12)c5cccnc5
InChi:InChI=1S/C26H23N7O/c1-16-6-4-8-20(12-16)29-26(34)18-10-9-17(2)22(13-18)30-24-21-15-28-33(3)25(21)32-23(31-24)19-7-5-11-27-14-19/h4-15H,1-3H3,(H,29,34)(H,30,31,32)
Definition date:2022-11-23
Last modified:2023-03-03
Release date:2023-03-08
Identifier:4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
R9H
R9H
Name:Anderson-Evans polyoxometalate (biotin-functionalised)
Formula:C28 H42 Mn Mo6 N6 O28 S2
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)NC(=O)CCC=C[CH]%19SC[CH]%20NC(=O)N[CH]%19%20
InChi:InChI=1S/C14H22N3O5S.C14H20N3O5S.Mn.6Mo.12H2O.6O/c2*18-6-14(7-19,8-20)17-11(21)4-2-1-3-10-12-9(5-23-10)15-13(22)16-12
Definition date:2022-11-28
Last modified:2023-03-03
Release date:2023-03-08
RJU
RJU
Name:Mn-Mo(6)-N(2)-O(24)-C(8) cluster
Formula:C8 H16 Mn Mo6 N2 O24
SMILES:NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2
InChi:InChI=1S/2C4H8NO3.Mn.6Mo.18O/c2*5-4(1-6,2-7)3-8
Synonyms:amine-functionalised Anderson-Evans polyoxometalate
Definition date:2022-11-30
Last modified:2023-03-03
Release date:2023-03-08
Identifier:1,1,3,3,15,15,17,17,19,19,21,21-dodecakis(oxidanylidene)-2,4$l^{4},8$l^{4},10$l^{4},14$l^{4},16,18,20,22,23$l^{4},25$l^{4},27-dodecaoxa-9$l^{6}-mangana-1$l^{8},3$l^{8},15$l^{8},17$l^{8},19$l^{8},21$l^{8}-hexamolybdahexadecacyclo[10.10.2.2^{6,15}.1^{3,15}.0^{1,4}.0^{3,14}.0^{4,9}.0^{8,19}.0^{8,21}.0^{9,14}.0^{9,23}.0^{10,17}.0^{10,19}.0^{21,23}.0^{9,25}.0^{17,25}]heptacosane-6,12-diamine
RLD
RLD
Name:2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
Formula:C24 H22 N4 O2
SMILES:C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)C)cn3)c4)=O)CC5
InChi:InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3
Definition date:2020-02-14
Last modified:2023-03-03
Release date:2023-03-08
Identifier:2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
XJI
XJI
Name:(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
Formula:C19 H14 Cl2 F2 N4 O2
SMILES:Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccc(Cl)cc1F
InChi:InChI=1S/C19H14Cl2F2N4O2/c20-10-2-3-11(15(23)6-10)18-12(8-25-27-18)19(29)26-16(7-17(24)28)9-1-4-14(22)13(21)5-9/h1-6,8,16H,7H2,(H2,24,28)(H,25,27)(H,26,29)/t16-/m0/s1
Definition date:2022-11-22
Last modified:2023-02-24
Release date:2023-03-01
Identifier:(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
XNR
XNR
Name:N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
Formula:C25 H31 F2 N3 O3 S
SMILES:Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N(CC2)C(=O)C2CCCC2)c1C
InChi:InChI=1S/C25H31F2N3O3S/c1-17-15-29(11-12-30(17)25(31)19-5-3-4-6-19)16-20-13-22(27)14-24(18(20)2)28-34(32,33)23-9-7-21(26)8-10-23/h7-10,13-14,17,19,28H,3-6,11-12,15-16H2,1-2H3/t17-/m0/s1
Definition date:2022-11-30
Last modified:2023-02-24
Release date:2023-03-01
Identifier:N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
XNX
XNX
Name:4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
Formula:C21 H11 Cl2 F N2 O3
SMILES:O=C(O)c1ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cccc1Cl
InChi:InChI=1S/C21H11Cl2FN2O3/c22-13-3-1-4-14(23)17(13)20(27)26-16-6-2-5-15(24)18(16)19(25-26)11-7-9-12(10-8-11)21(28)29/h1-10H,(H,28,29)
Definition date:2022-11-30
Last modified:2023-02-24
Release date:2023-03-01
Identifier:4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
XO5
XO5
Name:(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione
Formula:C22 H32 F N3 O3 S
SMILES:Fc1cc2CN3CCN(C(=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3
InChi:InChI=1S/C22H32FN3O3S/c1-16-18-12-19(23)13-21(16)24-30(28,29)10-4-2-3-5-20-15-25(14-18)8-9-26(20)22(27)11-17-6-7-17/h12-13,17,20,24H,2-11,14-15H2,1H3/t20-/m0/s1
Definition date:2022-11-30
Last modified:2023-02-24
Release date:2023-03-01
Identifier:(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione
Y7W
Y7W
Name:pirtobrutinib
Formula:C22 H21 F4 N5 O3
SMILES:FC(F)(F)C(C)n1nc(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C(N)=O
InChi:InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
Synonyms:5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
Definition date:2023-01-11
Last modified:2023-02-24
Release date:2023-03-01
Identifier:5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
UZC
UZC
Name:3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)
Formula:C4 B18 Fe
SMILES:B12[B+]34[B-]56[B]78[B]39%10[C]%11%12[C]%13%14[B]15([B]67%13[B]89%11%14)[Fe]%15%16([B]24%10%12)[B]%17%18%19[C]%20%21[C]%22%23[B]%20%24%25[B]%17%21%26[B]%24%27%28[B]%22%25%29[B]%27%30%31[B]%18%26%28[B]%15%19%30[B]%16%23%29%31
InChi:InChI=1S/2C2B9.Fe/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10
Definition date:2023-02-16
Last modified:2023-02-24
Release date:2023-03-01
Y8C
Y8C
Name:N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide
Formula:C19 H21 Cl N6 O
SMILES:Clc1cccc(c1)NCC(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12
InChi:InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24)/t15-/m1/s1
Definition date:2023-01-11
Last modified:2023-02-24
Release date:2023-03-01
Identifier:N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide
Y8H
Y8H
Name:2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one
Formula:C21 H24 Cl2 N6 O
SMILES:O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncnc2[NH]ccc21
InChi:InChI=1S/C21H24Cl2N6O/c1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16/h5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27)/t17-/m1/s1
Definition date:2023-01-11
Last modified:2023-02-24
Release date:2023-03-01
Identifier:2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one

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数据于2024-07-10公开中

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