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PQF
PQF
Name:2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
Formula:C30 H32 F N5 O2
SMILES:CC(C)(O)c1cc2n(c3cc(cnc3c2cc1F)c1c(C)nnn1C)C(C1CCOCC1)c1ccccc1
InChi:InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1
Definition date:2022-05-29
Last modified:2022-08-12
Release date:2022-08-17
Identifier:2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
IR7
IR7
Name:(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
Formula:C19 H25 N3 O5
SMILES:O=C(O)COc1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
InChi:InChI=1S/C19H25N3O5/c23-17(14-1-3-16(4-2-14)27-13-19(25)26)11-22-10-9-21(12-18(22)24)15-5-7-20-8-6-15/h1-4,15,20H,5-13H2,(H,25,26)
Definition date:2022-01-26
Last modified:2022-08-12
Release date:2022-08-17
Identifier:(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
7OH
7OH
Name:Fe-Tetra(4-pyridyl)porphyrin
Formula:C40 H24 Fe N8
SMILES:[Fe]1N2C3=C(c4ccncc4)C5=NC(=C(c6ccncc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccncc9)c%10ccncc%10)C=C5
InChi:InChI=1S/C40H24N8.Fe/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25
Definition date:2021-10-08
Last modified:2022-08-12
Release date:2022-08-17
NXF
NXF
Name:(2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile
Formula:C26 H22 N6 O2 S
SMILES:NCC1=NNC(=O)c2c1cc(cc2C1CCCO1)c1cnn(C)c1c1sc2ccccc2c1C#N
InChi:InChI=1S/C26H22N6O2S/c1-32-24(25-18(11-27)15-5-2-3-7-22(15)35-25)19(13-29-32)14-9-16-20(12-28)30-31-26(33)23(16)17(10-14)21-6-4-8-34-21/h2-3,5,7,9-10,13,21H,4,6,8,12,28H2,1H3,(H,31,33)/t21-/m1/s1
Definition date:2022-04-13
Last modified:2022-08-12
Release date:2022-08-17
Identifier:(2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile
R5R
R5R
Name:Zolpidem
Formula:C19 H21 N3 O
SMILES:CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c1ccc(C)cc1
InChi:InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
Definition date:2022-06-20
Last modified:2022-08-12
Release date:2022-08-17
Identifier:N,N-dimethyl-2-[(4S)-6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
R63
R63
Name:methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
Formula:C17 H18 N2 O4
SMILES:O=C(OC)c1ncc2[NH]c3cc(OC)c(OC)cc3c2c1CC
InChi:InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3
Definition date:2022-06-20
Last modified:2022-08-12
Release date:2022-08-17
Identifier:methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
Y9P
Y9P
Name:4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one
Formula:C9 H13 Cl N4 O
SMILES:CN1N=CC(=C(Cl)C1=O)N[CH]2CCNC2
InChi:InChI=1S/C9H13ClN4O/c1-14-9(15)8(10)7(5-12-14)13-6-2-3-11-4-6/h5-6,11,13H,2-4H2,1H3/t6-/m1/s1
Definition date:2021-02-12
Last modified:2022-08-05
Release date:2022-08-10
Identifier:4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one
W9V
W9V
Name:(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol
Formula:C21 H32 N6 O7
SMILES:N(C1CC(C(C(C1O)O)O)(O)CO)CCCCCCNc2c([N+](=O)[O-])cc(cc2)n3nccn3
InChi:InChI=1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-24-9-10-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1
Definition date:2020-10-04
Last modified:2022-08-05
Release date:2021-09-29
Identifier:(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
YBV
YBV
Name:5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one
Formula:C8 H11 Cl N4 O
SMILES:CN1N=CC(=C(Cl)C1=O)NC2CNC2
InChi:InChI=1S/C8H11ClN4O/c1-13-8(14)7(9)6(4-11-13)12-5-2-10-3-5/h4-5,10,12H,2-3H2,1H3
Definition date:2021-02-17
Last modified:2022-08-05
Release date:2022-08-10
Identifier:5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one
YC4
YC4
Name:4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one
Formula:C9 H13 Cl N4 O
SMILES:CN1N=CC(=C(Cl)C1=O)N[CH]2CCNC2
InChi:InChI=1S/C9H13ClN4O/c1-14-9(15)8(10)7(5-12-14)13-6-2-3-11-4-6/h5-6,11,13H,2-4H2,1H3/t6-/m0/s1
Definition date:2021-02-17
Last modified:2022-08-05
Release date:2022-08-10
Identifier:4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one
TKO
TKO
Name:(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
Formula:C12 H8 Br N3 O
SMILES:Brc1cc2c(nc(N)nc2cc1)c1ccco1
InChi:InChI=1S/C12H8BrN3O/c13-7-3-4-9-8(6-7)11(16-12(14)15-9)10-2-1-5-17-10/h1-6H,(H2,14,15,16)
Definition date:2022-07-27
Last modified:2022-08-05
Release date:2022-08-10
Identifier:(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
I2S
I2S
Name:(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
Formula:C24 H20 Cl N3 O3 S
SMILES:Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=CC(=NCc4ccc(Cl)cc4)C(=O)c1c32
InChi:InChI=1S/C24H20ClN3O3S/c1-15-2-8-19(9-3-15)32(30,31)28-14-17-10-11-26-20-12-21(24(29)23(28)22(17)20)27-13-16-4-6-18(25)7-5-16/h2-9,12,14,26H,10-11,13H2,1H3/b27-21-
Definition date:2022-01-07
Last modified:2022-08-05
Release date:2022-08-10
Identifier:(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
I61
I61
Name:Inulanolide A
Formula:C34 H44 O9
SMILES:CC(=O)OC1C2C(C)=C3CC4C(=C)C(=O)OC4CC(C)C31CC12C(=O)OC2CC(C)=C(C(O)C21)C(C)CCCOC(C)=O
InChi:InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30-,33-,34-/m1/s1
Definition date:2022-01-13
Last modified:2022-08-05
Release date:2022-08-10
Identifier:(4R)-4-[(3R,3aR,3'aS,4R,6'S,7aS,8'aR,9'R,10'aR,11'R)-11'-(acetyloxy)-4-hydroxy-5',6,9'-trimethyl-3'-methylidene-2,2'-dioxo-2',3',3a,3'a,4,4',6',7,7a,9',10',10'a-dodecahydro-2H,8'H-spiro[[1]benzofuran-3,7'-[6,8a]methanobenzo[4,5]cyclohepta[1,2-b]furan]-5-yl]pentyl acetate
5E3
5E3
Name:~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
Formula:C17 H18 N2 O5 S
SMILES:CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccccc3OC)cc12
InChi:InChI=1S/C17H18N2O5S/c1-4-12-11-9-13(16(23-3)10-15(11)24-18-12)19-25(20,21)17-8-6-5-7-14(17)22-2/h5-10,19H,4H2,1-3H3
Definition date:2021-08-17
Last modified:2022-08-05
Release date:2022-08-10
Identifier:~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
5I2
5I2
Name:naphthalen-1-amine
Formula:C10 H9 N
SMILES:Nc1cccc2ccccc12
InChi:InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
Definition date:2021-08-17
Last modified:2022-08-05
Release date:2022-08-10
Identifier:naphthalen-1-amine
5IL
5IL
Name:5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide
Formula:C20 H20 N4 O4 S
SMILES:N[S](=O)(=O)c1cccc2C(=O)C=C(Nc3ccccc3N4CCNCC4)C(=O)c12
InChi:InChI=1S/C20H20N4O4S/c21-29(27,28)18-7-3-4-13-17(25)12-15(20(26)19(13)18)23-14-5-1-2-6-16(14)24-10-8-22-9-11-24/h1-7,12,22-23H,8-11H2,(H2,21,27,28)
Definition date:2021-08-19
Last modified:2022-08-05
Release date:2022-08-10
Identifier:5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide
6I2
6I2
Name:{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid
Formula:C46 H43 N3 O6
SMILES:O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)CNCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O
InChi:InChI=1S/C46H43N3O6/c1-31-9-13-41-37(23-31)39(27-45(50)51)43(54-41)15-11-33-5-3-7-35(25-33)29-47-17-18-48-19-21-49(22-20-48)30-36-8-4-6-34(26-36)12-16-44-40(28-46(52)53)38-24-32(2)10-14-42(38)55-44/h3-10,13-14,23-26,47H,17-22,27-30H2,1-2H3,(H,50,51)(H,52,53)
Definition date:2021-08-05
Last modified:2022-08-05
Release date:2022-08-10
Identifier:{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid
OO9
OO9
Name:oxidanyl dihydrogen phosphate
Formula:H3 O5 P
SMILES:OO[P](O)(O)=O
InChi:InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)
Definition date:2022-05-12
Last modified:2022-08-05
Release date:2022-08-10
Identifier:oxidanyl dihydrogen phosphate
JFL
JFL
Name:2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
Formula:C32 H32 F N3 O4
SMILES:CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCC4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O
InChi:InChI=1S/C32H32FN3O4/c1-17-11-21(33)12-18(2)28(17)39-26-10-9-20(32(3,4)38)13-22(26)24-16-36(5)31(37)23-14-27(40-29(23)24)25-15-34-30(35-25)19-7-6-8-19/h9-16,19,38H,6-8H2,1-5H3,(H,34,35)
Definition date:2022-01-18
Last modified:2022-08-05
Release date:2022-08-10
Identifier:2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
JFR
JFR
Name:2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
Formula:C33 H34 F N3 O4
SMILES:CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCCC4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O
InChi:InChI=1S/C33H34FN3O4/c1-18-12-22(34)13-19(2)29(18)40-27-11-10-21(33(3,4)39)14-23(27)25-17-37(5)32(38)24-15-28(41-30(24)25)26-16-35-31(36-26)20-8-6-7-9-20/h10-17,20,39H,6-9H2,1-5H3,(H,35,36)
Definition date:2022-01-18
Last modified:2022-08-05
Release date:2022-08-10
Identifier:2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
JFU
JFU
Name:~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide
Formula:C23 H23 F2 N5 O3 S
SMILES:CCN1C(=O)c2cc(nc3c(N[S](=O)(=O)c4ccc(F)cc4F)ccc1c23)N5CCN(C)CC5
InChi:InChI=1S/C23H23F2N5O3S/c1-3-30-18-6-5-17(27-34(32,33)19-7-4-14(24)12-16(19)25)22-21(18)15(23(30)31)13-20(26-22)29-10-8-28(2)9-11-29/h4-7,12-13,27H,3,8-11H2,1-2H3
Definition date:2022-01-18
Last modified:2022-08-05
Release date:2022-08-10
Identifier:~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide
JGF
JGF
Name:~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
Formula:C29 H26 F2 N4 O5 S
SMILES:CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6
InChi:InChI=1S/C29H26F2N4O5S/c1-3-41(37,38)34-18-8-10-24(39-25-9-7-17(30)11-22(25)31)19(12-18)21-15-35(2)29(36)20-13-26(40-27(20)21)23-14-32-28(33-23)16-5-4-6-16/h7-16,34H,3-6H2,1-2H3,(H,32,33)
Definition date:2022-01-25
Last modified:2022-08-05
Release date:2022-08-10
Identifier:~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
JGL
JGL
Name:~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
Formula:C25 H20 F2 N4 O5 S
SMILES:CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]cnc5
InChi:InChI=1S/C25H20F2N4O5S/c1-3-37(33,34)30-15-5-7-21(35-22-6-4-14(26)8-19(22)27)16(9-15)18-12-31(2)25(32)17-10-23(36-24(17)18)20-11-28-13-29-20/h4-13,30H,3H2,1-2H3,(H,28,29)
Definition date:2022-01-25
Last modified:2022-08-05
Release date:2022-08-10
Identifier:~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
JGR
JGR
Name:~{N}-[4-(4-fluoranyl-2,6-dimethyl-phenoxy)-3-[2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
Formula:C34 H35 F N2 O7 S
SMILES:CC[S](=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5cc(C)c(OCCO)c(C)c5
InChi:InChI=1S/C34H35FN2O7S/c1-7-45(40,41)36-25-8-9-29(43-32-21(4)14-24(35)15-22(32)5)26(16-25)28-18-37(6)34(39)27-17-30(44-33(27)28)23-12-19(2)31(20(3)13-23)42-11-10-38/h8-9,12-18,36,38H,7,10-11H2,1-6H3
Definition date:2022-01-26
Last modified:2022-08-05
Release date:2022-08-10
Identifier:~{N}-[4-(4-fluoranyl-2,6-dimethyl-phenoxy)-3-[2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
JGU
JGU
Name:7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
Formula:C33 H31 F2 N O6
SMILES:CN1C=C(c2oc(cc2C1=O)c3cc(C)c(OCCO)c(C)c3)c4cc(ccc4Oc5ccc(F)cc5F)C(C)(C)O
InChi:InChI=1S/C33H31F2NO6/c1-18-12-20(13-19(2)30(18)40-11-10-37)29-16-24-31(42-29)25(17-36(5)32(24)38)23-14-21(33(3,4)39)6-8-27(23)41-28-9-7-22(34)15-26(28)35/h6-9,12-17,37,39H,10-11H2,1-5H3
Definition date:2022-01-26
Last modified:2022-08-05
Release date:2022-08-10
Identifier:7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one

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數據於2025-06-04公開中

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