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7MZ
7MZ
Name:1-(3-pyrimidin-2-yloxyphenyl)ethanone
Formula:C12 H10 N2 O2
SMILES:CC(=O)c1cccc(Oc2ncccn2)c1
InChi:InChI=1S/C12H10N2O2/c1-9(15)10-4-2-5-11(8-10)16-12-13-6-3-7-14-12/h2-8H,1H3
Definition date:2016-11-21
Last modified:2017-04-07
Release date:2017-04-12
Identifier:1-(3-pyrimidin-2-yloxyphenyl)ethanone
7O4
7O4
Name:3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid
Formula:C8 H6 N2 O3
SMILES:c1c(occ1)c2nnc(c2)C(=O)O
InChi:InChI=1S/C8H6N2O3/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)
Definition date:2016-11-21
Last modified:2017-04-07
Release date:2017-04-12
Identifier:3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid
88D
88D
Name:N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide
Formula:C21 H20 N2 O2 Se
SMILES:Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3[se]ccc3
InChi:InChI=1S/C21H20N2O2Se/c1-15-8-5-6-11-17(15)22-20(24)18(14-16-9-3-2-4-10-16)23-21(25)19-12-7-13-26-19/h2-13,18H,14H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1
Definition date:2017-01-11
Last modified:2017-04-07
Release date:2017-04-12
Identifier:N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide
88G
88G
Name:Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide
Formula:C23 H22 N2 O2
SMILES:Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3
InChi:InChI=1S/C23H22N2O2/c1-17-10-8-9-15-20(17)24-23(27)21(16-18-11-4-2-5-12-18)25-22(26)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3,(H,24,27)(H,25,26)/t21-/m1/s1
Definition date:2017-01-11
Last modified:2017-04-07
Release date:2017-04-12
Identifier:Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide
6FW
6FW
Name:2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
Formula:C16 H15 Cl N5 O7 P S
SMILES:C1(N=C(N)Nc2n(c(nc12)Sc3ccc(Cl)cc3)C5C(C4C(COP(=O)(O)O4)O5)O)=O
InChi:InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1
Definition date:2016-04-01
Last modified:2017-04-07
Release date:2017-04-12
Identifier:2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
6ZL
6ZL
Name:2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
Formula:C43 H80 O22
SMILES:C(CCCC(COC1C(C(C(C(O1)CO)OC2OC(CO)C(O)C(O)C2O)O)O)(COC3C(C(C(C(O3)CO)OC4OC(CO)C(O)C(O)C4O)O)O)CCCCCCCC)CCCC
InChi:InChI=1S/C43H80O22/c1-3-5-7-9-11-13-15-43(16-14-12-10-8-6-4-2,21-58-39-35(56)31(52)37(25(19-46)62-39)64-41-33(54)29(50)27(48)23(17-44)60-41)22-59-40-36(57)32(53)38(26(20-47)63-40)65-42-34(55)30(51)28(49)24(18-45)61-42/h23-42,44-57H,3-22H2,1-2H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
Definition date:2016-08-01
Last modified:2017-04-07
Release date:2017-04-12
Identifier:2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
8LY
8LY
Name:N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
Formula:C23 H22 Cl F N6
SMILES:c5c(Cl)cc(c4cc(Nc1c3c(ncc1)cn(CC2CCNCC2)n3)ccn4)c(F)c5
InChi:InChI=1S/C23H22ClFN6/c24-16-1-2-19(25)18(11-16)21-12-17(5-9-27-21)29-20-6-10-28-22-14-31(30-23(20)22)13-15-3-7-26-8-4-15/h1-2,5-6,9-12,14-15,26H,3-4,7-8,13H2,(H,27,29)
Definition date:2017-02-15
Last modified:2017-04-07
Release date:2017-04-12
Identifier:N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
8ND
8ND
Name:(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
Formula:C37 H73 N O5
SMILES:C(COCCN)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)42-34-35(33-41-32-31-38)43-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1
Definition date:2017-02-21
Last modified:2017-04-07
Release date:2017-04-12
Identifier:(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
I53
I53
Name:2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol
Formula:C21 H23 Cl2 N5 O
SMILES:OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc(Cl)cc14
InChi:InChI=1S/C21H23Cl2N5O/c22-14-10-17(23)16-12-15(28(8-9-29)20(16)11-14)13-24-6-3-7-25-21-26-18-4-1-2-5-19(18)27-21/h1-2,4-5,10-12,24,29H,3,6-9,13H2,(H2,25,26,27)
Definition date:2015-10-23
Last modified:2017-04-07
Release date:2017-04-12
Identifier:2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol
76X
76X
Name:pyridine-2,3-diamine
Formula:C5 H7 N3
SMILES:Nc1cccnc1N
InChi:InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)
Definition date:2016-09-08
Last modified:2017-03-31
Release date:2017-04-05
Identifier:pyridine-2,3-diamine
7HX
7HX
Name:7H-pyrrolo[2,3-d]pyrimidin-4-ol
Formula:C6 H5 N3 O
SMILES:Oc1c2c(ncn1)ncc2
InChi:InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
Definition date:2016-03-18
Last modified:2017-03-31
Release date:2017-04-05
Identifier:7H-pyrrolo[2,3-d]pyrimidin-4-ol
87J
87J
Name:(S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
Formula:C28 H22 Cl F3 N4 O4 S
SMILES:c1cc(ccc1c3c(c2cc(ccc2nc3OC)C(c4ccc(C(F)(F)F)nc4)(c5cncn5C)O)Cl)S(C)(=O)=O
InChi:InChI=1S/C28H22ClF3N4O4S/c1-36-15-33-14-23(36)27(37,18-7-11-22(34-13-18)28(30,31)32)17-6-10-21-20(12-17)25(29)24(26(35-21)40-2)16-4-8-19(9-5-16)41(3,38)39/h4-15,37H,1-3H3/t27-/m0/s1
Definition date:2017-01-10
Last modified:2017-03-31
Release date:2017-04-05
Identifier:(S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
88J
88J
Name:(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
Formula:C27 H24 Cl N5 O
SMILES:c1ccc(cc1)c3c(N(C)C)nc2ccc(cc2c3Cl)C(c4ccncc4)(c5cncn5C)O
InChi:InChI=1S/C27H24ClN5O/c1-32(2)26-24(18-7-5-4-6-8-18)25(28)21-15-20(9-10-22(21)31-26)27(34,19-11-13-29-14-12-19)23-16-30-17-33(23)3/h4-17,34H,1-3H3/t27-/m1/s1
Definition date:2017-01-10
Last modified:2017-03-31
Release date:2017-04-05
Identifier:(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
8A4
8A4
Name:(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
Formula:C31 H25 Cl2 N5 O2
SMILES:c1cc4c(cc1C(c2ccc(cc2)Cl)(c3cncn3C)O)c(c(c(OC)n4)Cc5ccc(cc5)n6cccn6)Cl
InChi:InChI=1S/C31H25Cl2N5O2/c1-37-19-34-18-28(37)31(39,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(36-27)40-2)16-20-4-11-24(12-5-20)38-15-3-14-35-38/h3-15,17-19,39H,16H2,1-2H3/t31-/m1/s1
Definition date:2017-01-16
Last modified:2017-03-31
Release date:2017-04-05
Identifier:(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
8EM
8EM
Name:N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide
Formula:C37 H31 N7 O3
SMILES:N4(Cc1ccc(cc1)c2c(cccc2)c3nnnn3)C(=Nc5ccc(cc5C4=O)N(C(c6ccccc6)=O)Cc7occc7)CCC
InChi:InChI=1S/C37H31N7O3/c1-2-9-34-38-33-20-19-28(43(24-29-12-8-21-47-29)36(45)27-10-4-3-5-11-27)22-32(33)37(46)44(34)23-25-15-17-26(18-16-25)30-13-6-7-14-31(30)35-39-41-42-40-35/h3-8,10-22H,2,9,23-24H2,1H3,(H,39,40,41,42)
Definition date:2017-02-01
Last modified:2017-03-31
Release date:2017-04-05
Identifier:N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide
8ES
8ES
Name:N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide
Formula:C36 H29 N7 O2 S
SMILES:N4(C(c3c(ccc(N(C(=O)c1cccs1)Cc2ccccc2)c3)N=C4CC)=O)Cc7ccc(c6ccccc6c5nnnn5)cc7
InChi:InChI=1S/C36H29N7O2S/c1-2-33-37-31-19-18-27(42(22-24-9-4-3-5-10-24)36(45)32-13-8-20-46-32)21-30(31)35(44)43(33)23-25-14-16-26(17-15-25)28-11-6-7-12-29(28)34-38-40-41-39-34/h3-21H,2,22-23H2,1H3,(H,38,39,40,41)
Definition date:2017-02-01
Last modified:2017-03-31
Release date:2017-04-05
Identifier:N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide
OMI
OMI
Name:1-methyl-1,2-dihydro-3H-indol-3-one
Formula:C9 H9 N O
SMILES:C1N(c2c(C1=O)cccc2)C
InChi:InChI=1S/C9H9NO/c1-10-6-9(11)7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
Definition date:2016-02-29
Last modified:2017-03-31
Release date:2017-04-05
Identifier:1-methyl-1,2-dihydro-3H-indol-3-one
P87
P87
Name:3-[(3S)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
Formula:C11 H19 N O2
SMILES:O=C(N1CCCC1)CCC2CCOC2
InChi:InChI=1S/C11H19NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h10H,1-9H2/t10-/m0/s1
Definition date:2016-03-30
Last modified:2017-03-31
Release date:2017-04-05
Identifier:3-[(3S)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
P93
P93
Name:N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide
Formula:C10 H14 N2 O2
SMILES:O=C(N1CCCC1)NCc2cocc2
InChi:InChI=1S/C10H14N2O2/c13-10(12-4-1-2-5-12)11-7-9-3-6-14-8-9/h3,6,8H,1-2,4-5,7H2,(H,11,13)
Definition date:2016-03-30
Last modified:2017-03-31
Release date:2017-04-05
Identifier:N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide
6F4
6F4
Name:N~2~-[(thiophen-2-yl)methyl]-1,3,4-thiadiazole-2,5-diamine
Formula:C7 H8 N4 S2
SMILES:c1ccsc1CNc2nnc(s2)N
InChi:InChI=1S/C7H8N4S2/c8-6-10-11-7(13-6)9-4-5-2-1-3-12-5/h1-3H,4H2,(H2,8,10)(H,9,11)
Definition date:2016-03-26
Last modified:2017-03-31
Release date:2017-04-05
Identifier:N~2~-[(thiophen-2-yl)methyl]-1,3,4-thiadiazole-2,5-diamine
R40
R40
Name:N~2~-[(benzyloxy)carbonyl]-L-arginine
Formula:C14 H20 N4 O4
SMILES:N=C(/NCCCC(NC(=O)OCc1ccccc1)C(=O)O)N
InChi:InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m0/s1
Definition date:2016-03-28
Last modified:2017-03-31
Release date:2017-04-05
Identifier:N~2~-[(benzyloxy)carbonyl]-L-arginine
6NQ
6NQ
Name:2'-Bromo-2'-deoxyadenosine 5'-[beta,gamma-imide]triphosphoric acid
Formula:C10 H16 Br N6 O11 P3
SMILES:c12c(c(N)ncn1)ncn2C3OC(COP(=O)(O)OP(O)(NP(O)(O)=O)=O)C(C3Br)O
InChi:InChI=1S/C10H16BrN6O11P3/c11-5-7(18)4(1-26-31(24,25)28-30(22,23)16-29(19,20)21)27-10(5)17-3-15-6-8(12)13-2-14-9(6)17/h2-5,7,10,18H,1H2,(H,24,25)(H2,12,13,14)(H4,16,19,20,21,22,23)/t4-,5-,7-,10-/m1/s1
Definition date:2016-05-11
Last modified:2017-03-31
Release date:2017-04-05
Identifier:2'-bromo-2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]adenosine
6OR
6OR
Name:3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
Formula:C6 H4 Cl2 O4 S
SMILES:c1c(c(c(cc1S(O)(=O)=O)Cl)O)Cl
InChi:InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)
Definition date:2016-05-16
Last modified:2017-03-31
Release date:2017-04-05
Identifier:3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
6OT
6OT
Name:3,5-dichlorobenzene-1-sulfonamide
Formula:C6 H5 Cl2 N O2 S
SMILES:NS(c1cc(cc(c1)Cl)Cl)(=O)=O
InChi:InChI=1S/C6H5Cl2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)
Definition date:2016-05-16
Last modified:2017-03-31
Release date:2017-04-05
Identifier:3,5-dichlorobenzene-1-sulfonamide
5VY
5VY
Name:2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
Formula:C26 H35 N7 O2 S
SMILES:CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2
InChi:InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-23(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-22(17-21)31-36(34,35)26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
Definition date:2015-12-14
Last modified:2017-03-31
Release date:2017-04-05
Identifier:2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide

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數據於2024-10-09公開中

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