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HS0
HS0
Name:6-bromanyl-1~{H}-indazol-4-amine
Formula:C7 H6 Br N3
SMILES:Nc1cc(Br)cc2[nH]ncc12
InChi:InChI=1S/C7H6BrN3/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,9H2,(H,10,11)
Definition date:2021-01-29
Last modified:2021-07-16
Release date:2021-07-21
Identifier:6-bromanyl-1~{H}-indazol-4-amine
HU0
HU0
Name:4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol
Formula:C14 H12 Br N3 O
SMILES:Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
InChi:InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)
Definition date:2021-02-01
Last modified:2021-07-16
Release date:2021-07-21
Identifier:4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol
HU3
HU3
Name:(1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
Formula:C14 H18 Br N3 O
SMILES:O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23
InChi:InChI=1S/C14H18BrN3O/c15-10-5-12(11-8-17-18-13(11)6-10)16-7-9-3-1-2-4-14(9)19/h5-6,8-9,14,16,19H,1-4,7H2,(H,17,18)/t9-,14+/m1/s1
Definition date:2021-02-01
Last modified:2021-07-16
Release date:2021-07-21
Identifier:(1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
HU6
HU6
Name:(1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
Formula:C14 H18 Br N3 O
SMILES:O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23
InChi:InChI=1S/C14H18BrN3O/c15-10-5-12(11-8-17-18-13(11)6-10)16-7-9-3-1-2-4-14(9)19/h5-6,8-9,14,16,19H,1-4,7H2,(H,17,18)/t9-,14+/m0/s1
Definition date:2021-02-01
Last modified:2021-07-16
Release date:2021-07-21
Identifier:(1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
HU9
HU9
Name:(1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
Formula:C14 H18 Br N3 O
SMILES:O[CH]1CCCC[CH]1CNc2c(Br)ccc3[nH]ncc23
InChi:InChI=1S/C14H18BrN3O/c15-11-5-6-12-10(8-17-18-12)14(11)16-7-9-3-1-2-4-13(9)19/h5-6,8-9,13,16,19H,1-4,7H2,(H,17,18)/t9-,13+/m0/s1
Definition date:2021-02-01
Last modified:2021-07-16
Release date:2021-07-21
Identifier:(1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
HUC
HUC
Name:6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine
Formula:C14 H17 Br Cl N3
SMILES:Cl[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23
InChi:InChI=1S/C14H17BrClN3/c15-10-5-13(11-8-18-19-14(11)6-10)17-7-9-3-1-2-4-12(9)16/h5-6,8-9,12,17H,1-4,7H2,(H,18,19)/t9-,12-/m0/s1
Definition date:2021-02-01
Last modified:2021-07-16
Release date:2021-07-21
Identifier:6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine
V91
V91
Name:N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide
Formula:C16 H18 N4 O2 S2
SMILES:C(C1CCCN1)(Nc4ccc(C(N2CC(C2)c3nccs3)=O)s4)=O
InChi:InChI=1S/C16H18N4O2S2/c21-14(11-2-1-5-17-11)19-13-4-3-12(24-13)16(22)20-8-10(9-20)15-18-6-7-23-15/h3-4,6-7,10-11,17H,1-2,5,8-9H2,(H,19,21)/t11-/m0/s1
Definition date:2020-07-20
Last modified:2021-07-16
Release date:2021-07-21
Identifier:N-{5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl}-L-prolinamide
V9Z
V9Z
Name:N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide
Formula:C27 H30 N2 O3
SMILES:CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)c3cc(C)c(OC)c(C)c3
InChi:InChI=1S/C27H30N2O3/c1-19-15-23(16-20(2)26(19)32-4)27(31)29(18-25(30)28-3)17-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,24H,17-18H2,1-4H3,(H,28,30)
Synonyms:N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)benzamide
Definition date:2021-05-03
Last modified:2021-07-16
Release date:2021-07-21
Identifier:~{N}-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide
VBE
VBE
Name:1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide
Formula:C20 H25 N3 O3
SMILES:CNC(=O)CN(C[CH](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C
InChi:InChI=1S/C20H25N3O3/c1-14-10-17(12-22(4)19(14)25)20(26)23(13-18(24)21-3)11-15(2)16-8-6-5-7-9-16/h5-10,12,15H,11,13H2,1-4H3,(H,21,24)/t15-/m1/s1
Synonyms:1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide
Definition date:2021-05-04
Last modified:2021-07-16
Release date:2021-07-21
Identifier:1,5-dimethyl-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenylpropyl]pyridine-3-carboxamide
VBH
VBH
Name:N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide
Formula:C25 H27 N3 O3
SMILES:CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)C3=CN(C)C(=O)C(=C3)C
InChi:InChI=1S/C25H27N3O3/c1-18-14-21(15-27(3)24(18)30)25(31)28(17-23(29)26-2)16-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,22H,16-17H2,1-3H3,(H,26,29)
Synonyms:N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
Definition date:2021-05-04
Last modified:2021-07-16
Release date:2021-07-21
Identifier:~{N}-(2,2-diphenylethyl)-1,5-dimethyl-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide
06I
06I
Name:5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
Formula:C25 H18 Cl N5 O4 S
SMILES:O=C1NC=C(C(=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(cc(Cl)c1)OCc1ncsc1C
InChi:InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
Definition date:2021-06-03
Last modified:2021-07-16
Release date:2021-07-21
Identifier:5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
06N
06N
Name:4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol
Formula:C13 H14 N4 O S
SMILES:CCCNc1sc2ncc(n2n1)c3ccc(O)cc3
InChi:InChI=1S/C13H14N4OS/c1-2-7-14-12-16-17-11(8-15-13(17)19-12)9-3-5-10(18)6-4-9/h3-6,8,18H,2,7H2,1H3,(H,14,16)
Definition date:2021-05-31
Last modified:2021-07-16
Release date:2021-07-21
Identifier:4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol
07C
07C
Name:2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline
Formula:C12 H8 N4 O2 S
SMILES:CSc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O
InChi:InChI=1S/C12H8N4O2S/c1-19-12-14-6-8-4-7-5-13-3-2-9(7)11(16(17)18)10(8)15-12/h2-6H,1H3
Definition date:2021-06-01
Last modified:2021-07-16
Release date:2021-07-21
Identifier:2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline
VF2
VF2
Name:4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline
Formula:C22 H30 Cl N2
SMILES:CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCl)cc2)cc1
InChi:InChI=1S/C22H30ClN2/c1-24(2)22-12-10-20(11-13-22)8-9-21-14-18-25(19-15-21)17-7-5-3-4-6-16-23/h8-15,18-19H,3-7,16-17H2,1-2H3/q+1
Definition date:2021-05-12
Last modified:2021-07-16
Release date:2021-07-21
Identifier:4-[(~{E})-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-aniline
0EI
0EI
Name:4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide
Formula:C36 H37 F N8 O S
SMILES:CSc1nc(c2ccc(F)cc2)c(n1C)c3ccnc(Nc4ccc5N=Nc6ccc(NC(=O)CCCN(C)C)cc6CCc5c4)c3
InChi:InChI=1S/C36H37FN8OS/c1-44(2)19-5-6-33(46)40-29-14-16-31-25(21-29)8-7-24-20-28(13-15-30(24)42-43-31)39-32-22-26(17-18-38-32)35-34(41-36(47-4)45(35)3)23-9-11-27(37)12-10-23/h9-18,20-22H,5-8,19H2,1-4H3,(H,38,39)(H,40,46)/b43-42-
Definition date:2021-06-05
Last modified:2021-07-16
Release date:2021-07-21
Identifier:4-(dimethylamino)-~{N}-[(5~{Z})-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide
T7K
T7K
Name:neutral Yb(III)-caged complex
Formula:C21 H29 N4 O7 Yb
SMILES:Oc1ccc(CN2CCN3CCN4CCN(CC2)CC(=O)O[Yb](OC(=O)C4)OC(=O)C3)cc1
InChi:InChI=1S/C21H32N4O7.Yb/c26-18-3-1-17(2-4-18)13-22-5-7-23(14-19(27)28)9-11-25(16-21(31)32)12-10-24(8-6-22)15-20(29)30
Synonyms:8-[(4-hydroxyphenyl)methyl]-2,17,18-trioxa-5,8,11,14-tetraza-1(gamma)-ytterbatricyclo[9.6.3.25,14]docosane-3,16,19-trione
Definition date:2020-12-17
Last modified:2021-07-16
Release date:2021-07-21
X0Y
X0Y
Name:1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
Formula:C8 H9 N3 O2
SMILES:C1(N(C(=O)N(c2c1cnc2)C)C)=O
InChi:InChI=1S/C8H9N3O2/c1-10-6-4-9-3-5(6)7(12)11(2)8(10)13/h3-4,9H,1-2H3
Definition date:2020-11-20
Last modified:2021-07-16
Release date:2021-07-21
Identifier:1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
L9K
L9K
Name:(~{E})-~{N}-(1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-6~{H}-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
Formula:C21 H17 N5 O3 S
SMILES:C[S](=O)(=O)c1ccc(cc1)C2=CNC(=NCc3cccc4occc34)n5cnnc25
InChi:InChI=1S/C21H17N5O3S/c1-30(27,28)16-7-5-14(6-8-16)18-12-23-21(26-13-24-25-20(18)26)22-11-15-3-2-4-19-17(15)9-10-29-19/h2-10,12-13H,11H2,1H3,(H,22,23)
Definition date:2019-08-01
Last modified:2021-07-12
Release date:2019-09-25
Identifier:(~{E})-~{N}-(1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-6~{H}-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
G0X
G0X
Name:3-oxidanyl-2-[3,5,6-tris(chloranyl)-4-[(4-chlorophenyl)methylamino]pyridin-2-yl]carbonyl-cyclohex-2-en-1-one
Formula:C19 H14 Cl4 N2 O3
SMILES:OC1=C(C(=O)CCC1)C(=O)c2nc(Cl)c(Cl)c(NCc3ccc(Cl)cc3)c2Cl
InChi:InChI=1S/C19H14Cl4N2O3/c20-10-6-4-9(5-7-10)8-24-16-14(21)17(25-19(23)15(16)22)18(28)13-11(26)2-1-3-12(13)27/h4-7,26H,1-3,8H2,(H,24,25)
Definition date:2020-07-15
Last modified:2021-07-09
Release date:2021-07-14
Identifier:3-oxidanyl-2-[3,5,6-tris(chloranyl)-4-[(4-chlorophenyl)methylamino]pyridin-2-yl]carbonyl-cyclohex-2-en-1-one
XXV
XXV
Name:1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide
Formula:C19 H22 N6 O3 S
SMILES:C1(N(CCOC1)c5cc(C2(CC2)S(N)(=O)=O)nc(c4ccnc3c4ccn3)n5)C
InChi:InChI=1S/C19H22N6O3S/c1-12-11-28-9-8-25(12)16-10-15(19(4-5-19)29(20,26)27)23-18(24-16)14-3-7-22-17-13(14)2-6-21-17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,21,22)(H2,20,26,27)/t12-/m1/s1
Definition date:2021-01-18
Last modified:2021-07-09
Release date:2021-07-14
Identifier:1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide
YHP
YHP
Name:N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
Formula:C29 H25 F4 N5 O2
SMILES:FC(F)(F)c1cccc(c1)C(=O)NC1C(=O)N(CC)c2c(C1c1ccc(F)cc1)c(nn2c1ccccc1)CN
InChi:InChI=1S/C29H25F4N5O2/c1-2-37-27-24(22(16-34)36-38(27)21-9-4-3-5-10-21)23(17-11-13-20(30)14-12-17)25(28(37)40)35-26(39)18-7-6-8-19(15-18)29(31,32)33/h3-15,23,25H,2,16,34H2,1H3,(H,35,39)/t23-,25-/m0/s1
Definition date:2021-03-09
Last modified:2021-07-09
Release date:2021-07-14
Identifier:N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
ZL4
ZL4
Name:(1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name)
Formula:C37 H54 N5 O4
SMILES:CCC(O)(O)CCCCCC1NC(=O)C2CC32CCN(CCCCCCCC[n+]2ccc4cc(ccc4c2O)c2cnc1[NH]2)CC3
InChi:InChI=1S/C37H53N5O4/c1-2-37(45,46)16-9-7-8-12-31-33-38-26-32(39-33)28-13-14-29-27(24-28)15-21-42(35(29)44)20-11-6-4-3-5-10-19-41-22-17-36(18-23-41)25-30(36)34(43)40-31/h13-15,21,24,26,30-31,45-46H,2-12,16-20,22-23,25H2,1H3,(H2,38,39,40,43,44)/p+1/t30-,31+/m1/s1
Definition date:2021-05-04
Last modified:2021-07-09
Release date:2021-07-14
Identifier:(1S,3S,6S,27R)-6-(6,6-dihydroxyoctyl)-32-hydroxy-4-oxo-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16,18(32)-heptaen-18-ium (non-preferred name)
ZLS
ZLS
Name:(1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
Formula:C32 H46 N4 O3
SMILES:CN1CCC2(CC2C(=O)NC(CCCCCC(O)(O)CC)c2nc(c[NH]2)c2ccc3C4CCC(C4)c3c2)CC1
InChi:InChI=1S/C32H46N4O3/c1-3-32(38,39)12-6-4-5-7-27(35-30(37)26-19-31(26)13-15-36(2)16-14-31)29-33-20-28(34-29)23-10-11-24-21-8-9-22(17-21)25(24)18-23/h10-11,18,20-22,26-27,38-39H,3-9,12-17,19H2,1-2H3,(H,33,34)(H,35,37)/t21-,22+,26-,27+/m1/s1
Definition date:2021-05-05
Last modified:2021-07-09
Release date:2021-07-14
Identifier:(1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
ZLV
ZLV
Name:(3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one
Formula:C27 H40 N4 O4
SMILES:CCC(O)(O)CCCCCC1NC(=O)C2CCN2CCCCCOc2ccccc2c2cnc1[NH]2
InChi:InChI=1S/C27H40N4O4/c1-2-27(33,34)15-8-3-5-12-21-25-28-19-22(29-25)20-11-6-7-13-24(20)35-18-10-4-9-16-31-17-14-23(31)26(32)30-21/h6-7,11,13,19,21,23,33-34H,2-5,8-10,12,14-18H2,1H3,(H,28,29)(H,30,32)/t21-,23+/m0/s1
Definition date:2021-05-05
Last modified:2021-07-09
Release date:2021-07-14
Identifier:(3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one
Z3D
Z3D
Name:(1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside
Formula:C13 H25 N O9
SMILES:OCC1CC(N)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChi:InChI=1S/C13H25NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h4-13,15-21H,1-3,14H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-,13-/m1/s1
Definition date:2021-04-07
Last modified:2021-07-09
Release date:2021-07-14
Identifier:(1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside

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數據於2024-07-24公開中

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