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DJ0
DJ0
Name:3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
Formula:C16 H14 F2 O2
SMILES:Fc1cc(F)c(OCc2ccccc2)c(CCC=O)c1
InChi:InChI=1S/C16H14F2O2/c17-14-9-13(7-4-8-19)16(15(18)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2
Definition date:2019-07-31
Last modified:2020-03-20
Release date:2020-03-25
Identifier:3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
DJC
DJC
Name:3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal
Formula:C16 H12 F4 O
SMILES:Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F
InChi:InChI=1S/C16H12F4O/c17-13-7-8-15(16(18,19)20)14(10-13)12-5-3-11(4-6-12)2-1-9-21/h3-10H,1-2H2
Definition date:2019-07-31
Last modified:2020-03-20
Release date:2020-03-25
Identifier:3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal
DO9
DO9
Name:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
Formula:C19 H15 N5 S2
SMILES:S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
InChi:InChI=1S/C19H15N5S2/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)
Definition date:2019-08-20
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
DU6
DU6
Name:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
Formula:C19 H15 N5 O S
SMILES:O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
InChi:InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)
Definition date:2019-08-27
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
GZ0
GZ0
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
Formula:C17 H27 N5 O17 P2
SMILES:OP(OC1OC(C(C(C1O)O)O)C(O)CO)(=O)OP(=O)(O)OCC2C(O)C(C(O2)n3cnc4c3NC(=NC4=O)N)O
InChi:InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5+,7+,8-,9-,10+,11-,12-,15+,16+/m0/s1
Definition date:2020-01-31
Last modified:2020-03-20
Release date:2020-03-25
Identifier:[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S,5S,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
BQU
BQU
Name:3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
Formula:C19 H18 N2 O3 S
SMILES:Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2
InChi:InChI=1S/C19H18N2O3S/c20-16-8-6-14(10-13(16)7-9-19(22)23)17-12-25-18(21-17)11-24-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,20H2,(H,22,23)
Definition date:2019-03-05
Last modified:2020-03-20
Release date:2020-03-25
Identifier:3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
BS0
BS0
Name:6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
Formula:C19 H16 N2 O2 S
SMILES:O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3
InChi:InChI=1S/C19H16N2O2S/c22-18-9-7-13-10-14(6-8-16(13)20-18)17-12-24-19(21-17)11-23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11H2,(H,20,22)
Definition date:2019-03-05
Last modified:2020-03-20
Release date:2020-03-25
Identifier:6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1~{H}-quinolin-2-one
L5E
L5E
Name:[(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
Formula:C11 H14 Br2 N O2
SMILES:[NH3+][CH]1CCc2c(Br)ccc(Br)c2CC1(O)O
InChi:InChI=1S/C11H13Br2NO2/c12-8-2-3-9(13)7-5-11(15,16)10(14)4-1-6(7)8/h2-3,10,15-16H,1,4-5,14H2/p+1/t10-/m0/s1
Definition date:2019-07-22
Last modified:2020-03-20
Release date:2020-03-25
Identifier:[(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
DYC
DYC
Name:3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole
Formula:C11 H7 Br N2 S
SMILES:Brc1ccc(cc1)c2csc3nccn23
InChi:InChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-7H
Definition date:2019-09-18
Last modified:2020-03-20
Release date:2020-03-25
Identifier:3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole
M3A
M3A
Name:5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
Formula:C16 H13 N7 O
SMILES:c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3
InChi:InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22)
Definition date:2019-03-19
Last modified:2020-03-20
Release date:2020-03-25
Identifier:5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
M3J
M3J
Name:6-bromo-N~2~-phenylquinazoline-2,4-diamine
Formula:C14 H11 Br N4
SMILES:c3cc(Nc2nc1ccc(Br)cc1c(N)n2)ccc3
InChi:InChI=1S/C14H11BrN4/c15-9-6-7-12-11(8-9)13(16)19-14(18-12)17-10-4-2-1-3-5-10/h1-8H,(H3,16,17,18,19)
Definition date:2019-03-20
Last modified:2020-03-20
Release date:2020-03-25
Identifier:6-bromo-N~2~-phenylquinazoline-2,4-diamine
M3Y
M3Y
Name:5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide
Formula:C15 H15 N7 O3 S
SMILES:c3c(ccc(Nc2nc(N)n(C(Nc1ccccc1)=O)n2)c3)S(N)(=O)=O
InChi:InChI=1S/C15H15N7O3S/c16-13-20-14(18-11-6-8-12(9-7-11)26(17,24)25)21-22(13)15(23)19-10-4-2-1-3-5-10/h1-9H,(H,19,23)(H2,17,24,25)(H3,16,18,20,21)
Definition date:2019-03-21
Last modified:2020-03-20
Release date:2020-03-25
Identifier:5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide
M4G
M4G
Name:[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
Formula:C17 H17 N7 O6 S
SMILES:O(c3ccc(NC(n1nc(nc1N)Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O
InChi:InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)
Definition date:2019-03-21
Last modified:2020-03-20
Release date:2020-03-25
Identifier:[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
M4P
M4P
Name:[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
Formula:C18 H15 N7 O4
SMILES:OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O
InChi:InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24)
Definition date:2019-03-22
Last modified:2020-03-20
Release date:2020-03-25
Identifier:[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
M57
M57
Name:2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
Formula:C19 H16 N8 O6 S
SMILES:OC(=O)c1nc(oc1)c2ccc(cc2)NC(n3nc(nc3N)Nc4ccc(cc4)S(N)(=O)=O)=O
InChi:InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)
Definition date:2019-03-25
Last modified:2020-03-20
Release date:2020-03-25
Identifier:2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
NWT
NWT
Name:N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]heptanamide
Formula:C39 H52 F2 N6 O8
SMILES:CCCCC=CC(=O)N[CH](Cc1cc(F)cc(F)c1)C(=O)N[CH]2COC(=O)[CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH]4CCCCN4C(=O)[CH]5CCCN5C2=O
InChi:InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/t23-,24+,28+,29+,30+,31+,32+/m1/s1
Definition date:2020-01-06
Last modified:2020-03-20
Release date:2020-03-25
LWA
LWA
Name:(2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide
Formula:C12 H14 N2 O3
SMILES:NC(=O)c1ccc(NC(=O)[CH]2CCCO2)cc1
InChi:InChI=1S/C12H14N2O3/c13-11(15)8-3-5-9(6-4-8)14-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,13,15)(H,14,16)/t10-/m0/s1
Definition date:2019-03-15
Last modified:2020-03-20
Release date:2020-03-25
Identifier:(2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide
K0B
K0B
Name:~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine
Formula:C27 H22 F2 N8 O
SMILES:Fc1ccc2[nH]c(CNc3nc(nc4n(cnc34)c5ccc6ccccc6c5)N7CCOCC7)nc2c1F
InChi:InChI=1S/C27H22F2N8O/c28-19-7-8-20-23(22(19)29)33-21(32-20)14-30-25-24-26(35-27(34-25)36-9-11-38-12-10-36)37(15-31-24)18-6-5-16-3-1-2-4-17(16)13-18/h1-8,13,15H,9-12,14H2,(H,32,33)(H,30,34,35)
Definition date:2019-04-11
Last modified:2020-03-20
Release date:2020-03-25
Identifier:~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine
K0E
K0E
Name:~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine
Formula:C23 H19 F3 N8 O
SMILES:Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6
InChi:InChI=1S/C23H19F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32)
Definition date:2019-04-11
Last modified:2020-03-20
Release date:2020-03-25
Identifier:~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine
SIW
SIW
Name:Keggin (STA)
Formula:O40 Si W12
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.O1[W]234O[W]567O[W]89%10O[W]1%11%12O[W]%13%14(O8)O[W]%15%16%17O[W]%18(O2)(O%11)O[W]%19%20(O[W]%21(O3)(O5)O[W]%22%23(O%19)O[W]%24(O6)(O9)O[W](O%13)(O%15)(O%22)[O]%23%24[Si]([O]47%21)([O]%10%12%14)[O]%16%18%20)O%17
InChi:InChI=1S/O4Si.12H2O.24O.12W/c1-5(2,3)4
Definition date:2019-02-21
Last modified:2020-03-13
Release date:2020-03-18
Q5A
Q5A
Name:N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
Formula:C19 H23 F N4 O2 S
SMILES:Cc1nc(sc1)NC(C2CCN(CC2)C(N(C)Cc3ccc(cc3)F)=O)=O
InChi:InChI=1S/C19H23FN4O2S/c1-13-12-27-18(21-13)22-17(25)15-7-9-24(10-8-15)19(26)23(2)11-14-3-5-16(20)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,21,22,25)
Definition date:2019-09-23
Last modified:2020-03-13
Release date:2020-03-18
Identifier:N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
R0D
R0D
Name:(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
Formula:C21 H19 Cl N2 O3
SMILES:C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O
InChi:InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1
Definition date:2020-01-21
Last modified:2020-03-13
Release date:2020-03-18
Identifier:(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
R0G
R0G
Name:4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
Formula:C21 H23 N3 O
SMILES:c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4)C#N
InChi:InChI=1S/C21H23N3O/c22-13-15-7-9-18(10-8-15)25-21-19-6-2-1-4-16(19)12-20(21)24-11-3-5-17(23)14-24/h1-2,4,6-10,17,20-21H,3,5,11-12,14,23H2/t17-,20-,21-/m1/s1
Definition date:2020-01-21
Last modified:2020-03-13
Release date:2020-03-18
Identifier:4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
S9Y
S9Y
Name:2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
Formula:C18 H39 N O6 P
SMILES:CCCCCCCCCC(=O)O[CH](C)CO[P](O)(=O)OCC[N+](C)(C)C
InChi:InChI=1S/C18H38NO6P/c1-6-7-8-9-10-11-12-13-18(20)25-17(2)16-24-26(21,22)23-15-14-19(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1
Definition date:2020-03-06
Last modified:2020-03-13
Release date:2020-03-18
Identifier:2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
SBJ
SBJ
Name:[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate
Formula:C31 H62 N O8 P
SMILES:CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
InChi:InChI=1S/C31H62NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,35,36)/t29-/m0/s1
Definition date:2020-03-06
Last modified:2020-03-13
Release date:2020-03-18
Identifier:[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate

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数据于2025-12-03公开中

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