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JGN
JGN
Name:[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol
Formula:C18 H26 N2 O2
SMILES:CO[CH]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[CH](CO)C1
InChi:InChI=1S/C18H26N2O2/c1-12-8-13(2)18-16(4-6-19-18)17(12)10-20-7-5-15(22-3)9-14(20)11-21/h4,6,8,14-15,19,21H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1
Definition date:2019-02-25
Last modified:2019-03-22
Release date:2019-03-27
Identifier:[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol
JGQ
JGQ
Name:4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
Formula:C25 H30 N2 O4
SMILES:CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH](C1)c4ccc(cc4)C(O)=O
InChi:InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1
Definition date:2019-02-25
Last modified:2019-03-22
Release date:2019-03-27
Identifier:4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
JGT
JGT
Name:~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
Formula:C14 H14 Br N3
SMILES:Cc1cc(Br)c(NC2=NCCN2)c3ccccc13
InChi:InChI=1S/C14H14BrN3/c1-9-8-12(15)13(18-14-16-6-7-17-14)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H2,16,17,18)
Definition date:2019-02-25
Last modified:2019-03-22
Release date:2019-03-27
Identifier:~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
YT4
YT4
Name:methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
Formula:C12 H15 N O4 S
SMILES:COC(=O)[CH](CS)NC(=O)OCc1ccccc1
InChi:InChI=1S/C12H15NO4S/c1-16-11(14)10(8-18)13-12(15)17-7-9-5-3-2-4-6-9/h2-6,10,18H,7-8H2,1H3,(H,13,15)/t10-/m0/s1
Definition date:2018-03-20
Last modified:2019-03-15
Release date:2019-03-20
Identifier:methyl (2~{R})-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
G4K
G4K
Name:Borussertib
Formula:C36 H34 N6 O3
SMILES:CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1
InChi:InChI=1S/C36H34N6O3/c1-2-33(43)38-26-12-13-31-32(20-26)42(36(45)40-31)27-15-18-41(19-16-27)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-30(39-34)14-17-37-35(29)44/h3-14,17,20-21,27H,2,15-16,18-19,22H2,1H3,(H,37,44)(H,38,43)(H,40,45)
Definition date:2018-08-28
Last modified:2019-03-15
Release date:2019-03-20
Identifier:~{N}-[2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1~{H}-benzimidazol-5-yl]propanamide
G7J
G7J
Name:5-hydroxy-1,2-dihydro-6H-indol-6-one
Formula:C8 H7 N O2
SMILES:N1CC=C2C=C(O)C(C=C12)=O
InChi:InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1,3-4,9-10H,2H2
Definition date:2018-05-11
Last modified:2019-03-15
Release date:2019-03-20
Identifier:5-hydroxy-1,2-dihydro-6H-indol-6-one
X
X
Name:2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE
Formula:C27 H27 N5 O14 P
SMILES:P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C=4C(Oc5c6C7C8O)=O)OC
InChi:InChI=1S/C27H26N5O14P/c1-41-11-5-12-17(21-16(11)8-2-3-9(33)15(8)25(37)45-21)18-20(35)24(46-26(18)44-12)32-7-31(22-19(32)23(36)30-27(28)29-22)14-4-10(34)13(43-14)6-42-47(38,39)40/h5,7,10,13-14,18,20,24,26,34-35H,2-4,6H2,1H3,(H4-,28,29,30,36,38,39,40)/p+1/t10-,13+,14+,18+,20+,24+,26-/m0/s1
Definition date:1999-07-08
Last modified:2019-03-15
Identifier:2'-deoxy-7-[(6aS,8R,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-8-yl]guanosine 5'-(dihydrogen phosphate)
GMQ
GMQ
Name:6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
Formula:C34 H34 F N7 O5
SMILES:CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO
InChi:InChI=1S/C34H34FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-18,43H,10-13,19H2,1-4H3,(H,36,38)
Definition date:2018-09-28
Last modified:2019-03-15
Release date:2019-03-20
Identifier:6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
GMW
GMW
Name:(9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one
Formula:C37 H37 F N6 O5
SMILES:CN1C(=O)C(=CC2=C1C[CH](O)Cc3c(cccc23)N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)Nc6ccc(cn6)C(=O)N7CCOCC7
InChi:InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/m0/s1
Definition date:2018-09-28
Last modified:2019-03-15
Release date:2019-03-20
Identifier:(9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one
F8J
F8J
Name:2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
Formula:C30 H39 N7 O S
SMILES:n1(c3cc(ccc3c(c1)CN2CCN(C)CC2)NC(=S)NCCc4cnc5ccccc45)CC(=O)NC(C)C
InChi:InChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39)
Definition date:2018-03-15
Last modified:2019-03-15
Release date:2019-03-20
Identifier:2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
F9G
F9G
Name:5-bromo-2-methoxyphenol
Formula:C7 H7 Br O2
SMILES:c1(c(ccc(c1)Br)OC)O
InChi:InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
Definition date:2018-03-20
Last modified:2019-03-15
Release date:2019-03-20
Identifier:5-bromo-2-methoxyphenol
E6E
E6E
Name:4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
Formula:C34 H35 N5 O4 S
SMILES:COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37
InChi:InChI=1S/C34H35N5O4S/c1-41-28-10-6-3-7-23(28)20-43-30-19-22(11-12-29(30)42-2)31-25-8-4-5-9-26(25)34(40)39(37-31)24-13-16-38(17-14-24)33-32-27(15-18-44-32)35-21-36-33/h3-7,10-12,15,18-19,21,24-26H,8-9,13-14,16-17,20H2,1-2H3/t25-,26-/m1/s1
Definition date:2018-02-20
Last modified:2019-03-15
Release date:2019-03-20
Identifier:(4~{a}~{R},8~{a}~{R})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
E6N
E6N
Name:(4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one
Formula:C34 H37 N7 O6
SMILES:COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[CH]7CCCC[CH]37
InChi:InChI=1S/C34H37N7O6/c1-45-27-10-6-3-7-23(27)21-47-29-19-22(11-12-28(29)46-2)33-25-8-4-5-9-26(25)34(42)39(37-33)24-15-17-38(18-16-24)31-14-13-30-35-20-32(41(43)44)40(30)36-31/h3,6-7,10-14,19-20,24-26H,4-5,8-9,15-18,21H2,1-2H3/t25-,26-/m0/s1
Definition date:2018-02-20
Last modified:2019-03-15
Release date:2019-03-20
Identifier:(4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one
E6Z
E6Z
Name: 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide
Formula:C25 H29 N3 O3
SMILES:COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24
InChi:InChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1
Definition date:2018-02-22
Last modified:2019-03-15
Release date:2019-03-20
Identifier:3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]prop-2-ynamide
E8E
E8E
Name:(2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
Formula:C30 H38 N4 O5
SMILES:CC(C)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)C(=O)NCc3ccccc3
InChi:InChI=1S/C30H38N4O5/c1-20(2)17-25(33-26(35)14-13-21-9-5-3-6-10-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-11-7-4-8-12-22/h3-14,20,23-25,27,36H,15-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1
Definition date:2018-03-01
Last modified:2019-03-15
Release date:2019-03-20
Identifier:(2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
E8H
E8H
Name:1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
Formula:C27 H32 N4 O6
SMILES:COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[CH]5CC=CC[CH]25
InChi:InChI=1S/C27H32N4O6/c1-36-21-8-7-17(15-22(21)37-2)26-19-5-3-4-6-20(19)27(35)31(28-26)18-11-13-29(14-12-18)25(34)16-30-23(32)9-10-24(30)33/h3-4,7-8,15,18-20H,5-6,9-14,16H2,1-2H3/t19-,20+/m0/s1
Definition date:2018-03-02
Last modified:2019-03-15
Release date:2019-03-20
Identifier:1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-2,5-dione
E8N
E8N
Name:1-ethyl-1-methyl-cyclohexane
Formula:C9 H18
SMILES:CCC1(C)CCCCC1
InChi:InChI=1S/C9H18/c1-3-9(2)7-5-4-6-8-9/h3-8H2,1-2H3
Definition date:2018-03-04
Last modified:2019-03-15
Release date:2019-03-20
Identifier:1-ethyl-1-methyl-cyclohexane
E8W
E8W
Name:2-[methoxy(methyl)phosphoryl]oxypropane
Formula:C5 H13 O3 P
SMILES:CO[P](C)(=O)OC(C)C
InChi:InChI=1S/C5H13O3P/c1-5(2)8-9(4,6)7-3/h5H,1-4H3/t9-/m0/s1
Definition date:2018-03-05
Last modified:2019-03-15
Release date:2019-03-20
Identifier:2-[methoxy(methyl)phosphoryl]oxypropane
E9W
E9W
Name:azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
Formula:C15 H18 N9 O4 S
SMILES:Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCC#C)nc12
InChi:InChI=1S/C15H17N9O4S/c1-2-3-18-8(25)5-29-15-22-9-12(16)19-6-20-13(9)24(15)14-11(27)10(26)7(28-14)4-21-23-17/h1,6-7,10-11,14,17,26-27H,3-5H2,(H2-,16,18,19,20,25)/p+1/t7-,10-,11-,14-/m1/s1
Definition date:2018-03-12
Last modified:2019-03-15
Release date:2019-03-20
Identifier:azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
EAW
EAW
Name:N-(2-bromophenyl)pyrrolidine-1-sulfonamide
Formula:C10 H13 Br N2 O2 S
SMILES:Brc1ccccc1N[S](=O)(=O)N2CCCC2
InChi:InChI=1S/C10H13BrN2O2S/c11-9-5-1-2-6-10(9)12-16(14,15)13-7-3-4-8-13/h1-2,5-6,12H,3-4,7-8H2
Definition date:2018-03-12
Last modified:2019-03-15
Release date:2019-03-20
Identifier:~{N}-(2-bromophenyl)pyrrolidine-1-sulfonamide
FNJ
FNJ
Name:4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol
Formula:C22 H22 O2
SMILES:c1c(ccc(c1)O)C(CC)C(c2ccc(O)cc2)c3ccccc3
InChi:InChI=1S/C22H22O2/c1-2-21(16-8-12-19(23)13-9-16)22(17-6-4-3-5-7-17)18-10-14-20(24)15-11-18/h3-15,21-24H,2H2,1H3/t21-,22+/m0/s1
Definition date:2018-04-10
Last modified:2019-03-15
Release date:2019-03-20
Identifier:4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol
EJK
EJK
Name:4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile
Formula:C19 H14 Cl F4 N O6
SMILES:OC[CH]1O[CH](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C19H14ClF4NO6/c20-8-3-6(11-14(23)12(21)7(4-25)13(22)15(11)24)1-2-9(8)30-19-18(29)17(28)16(27)10(5-26)31-19/h1-3,10,16-19,26-29H,5H2/t10-,16-,17+,18+,19+/m1/s1
Definition date:2018-03-23
Last modified:2019-03-15
Release date:2019-03-20
Identifier:4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile
EJN
EJN
Name:(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
Formula:C18 H15 F5 O6
SMILES:OC[CH]1O[CH](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C18H15F5O6/c19-10-9(11(20)13(22)14(23)12(10)21)6-1-3-7(4-2-6)28-18-17(27)16(26)15(25)8(5-24)29-18/h1-4,8,15-18,24-27H,5H2/t8-,15-,16+,17+,18+/m1/s1
Definition date:2018-03-23
Last modified:2019-03-15
Release date:2019-03-20
Identifier:(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
KQY
KQY
Name:6-aminohexanamide
Formula:C6 H14 N2 O
SMILES:O=C(CCCCCN)N
InChi:InChI=1S/C6H14N2O/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H2,8,9)
Definition date:2019-01-08
Last modified:2019-03-15
Release date:2019-03-20
Identifier:6-aminohexanamide
KVD
KVD
Name:5-(phenylethynyl)pyridine-3-carboxylic acid
Formula:C14 H9 N O2
SMILES:c1(ccccc1)C#Cc2cncc(C(O)=O)c2
InChi:InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)
Definition date:2019-01-18
Last modified:2019-03-15
Release date:2019-03-20
Identifier:5-(phenylethynyl)pyridine-3-carboxylic acid

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數據於2024-07-17公開中

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