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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C23H28O5S/c1-5-13-8-9-16(14(6-2)10-13)17-20(24)18-19(21(17)25)23(4)11-15(22(18)28-23)12-29(26,27)7-3/h5,8-10,15,18-19,22,24H,1,6-7,11-12H2,2-4H3
ASJAMIKYAGCNME-UHFFFAOYSA-N
CCC1=C(C=CC(C=C)=C1)C1=C(O)C2C3OC(C)(CC3C[S](=O)(=O)CC)C2C1=O
C23H28O5S
CCC1=C(C=CC(C=C)=C1)C1=C(O)C2C3OC(C)(CC3CS(=O)(=O)CC)C2C1=O
null
8-[(ethanesulfonyl)methyl]-4-(4-ethenyl-2-ethylphenyl)-5-hydroxy-1-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C18H18F11NO2S3/c1-13(2,10-4-6-11(7-5-10)34-18(27,28)29)15(21,12(33)30-3)35(31,32)9-8-14(19,20)16(22,23)17(24,25)26/h4-7H,8-9H2,1-3H3,(H,30,33)
ASJDREMCHBRNGU-UHFFFAOYSA-N
CNC(=S)C(F)(C(C)(C)C1=CC=C(SC(F)(F)F)C=C1)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C18H18F11NO2S3
CNC(=S)C(F)(C(C)(C)C1=CC=C(SC(F)(F)F)C=C1)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
null
2-fluoro-2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)-N,3-dimethyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}butanethioamide
null
null
null
InChI=1S/C18H12F5IN4O2S/c1-30-17(29)28-27-15(12-3-2-4-31-12)10-7-25-26-14(10)8-5-9(16(19)20)13(24)11(6-8)18(21,22)23/h2-7,16H,1H3,(H,25,26)(H,28,29)
ASJDXPJHDNQTHR-UHFFFAOYSA-N
COC(=O)NN=C(C1=CC=CS1)C1=CNN=C1C1=CC(=C(I)C(=C1)C(F)F)C(F)(F)F
C18H12F5IN4O2S
null
null
N'-({3-[3-(difluoromethyl)-4-iodo-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}(thiophen-2-yl)methylidene)methoxycarbohydrazide
null
null
null
InChI=1S/C9H10BN6.C6H5BrN.C5H9.Cl.W/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;7-5-1-3-6(8)4-2-5;1-5(2,3)4;;/h1-10H;1-4,8H;1-3H3;;/q2*-1;-3;-1;+6
ASJFYQFSLKUCHD-UHFFFAOYSA-N
[H-][B+3]12[N-]3C=CC=[N]3[W+6]([Cl-])([NH-]C3=CC=C(Br)C=C3)(#[C-3]C(C)(C)C)([N]3=CC=C[N-]13)[N]1=CC=C[N-]21
C20H24BBrClN7W
null
null
null
null
null
null
InChI=1S/C6H14N4S.BrH/c1-2-3-4-11-6(9)10-5(7)8;/h2-4H2,1H3,(H5,7,8,9,10);1H
ASJGSLCERBOZHC-UHFFFAOYSA-N
CCCCSC(=NC(=N)N)N.Br
C6H15BrN4S
CCCCSC(=NC(=N)N)N.Br
butyl N'-carbamimidoylcarbamimidothioate;hydrobromide
N-[(butylsulfanyl)methanimidoyl]guanidine hydrobromide
{"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0003152","CHEMONTID:0003930","CHEMONTID:0000117","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000375","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMO...
{"ep":1,"us":1}
null
InChI=1S/C17H19NO3/c1-21-15-9-7-13(8-10-15)11-16(17(19)20)18-12-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3,(H,19,20)
ASJIPKSFPMVQFT-UHFFFAOYSA-N
COC1=CC=C(C=C1)CC(C(=O)O)NCC2=CC=CC=C2
C17H19NO3
COC1=CC=C(C=C1)CC(C(=O)O)NCC2=CC=CC=C2
2-(benzylamino)-3-(4-methoxyphenyl)propanoic acid
2-(benzylamino)-3-(4-methoxyphenyl)propanoic acid
null
null
null
InChI=1S/C10H14Cl2FN2O15P3/c1-26-5-2-3-15(7(16)14-5)6-9(11,12)10(17,18)8(13,28-6)4-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-3,6,17-18H,4H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t6-,8-/m1/s1
ASJPTKSTUCLIBA-HTRCEHHLSA-N
COC1=NC(=O)N(C=C1)[C@@H]1O[C@](F)(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C(O)(O)C1(Cl)Cl
C10H14Cl2FN2O15P3
null
null
({[({[(2S,5R)-4,4-dichloro-2-fluoro-3,3-dihydroxy-5-(4-methoxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
null
null
null
InChI=1S/C24H23F3N6O4S/c1-5-17(15-12-36-19-10-7-11-20(21(15)19)37-24(25,26)27)28-29-22(35-4)38-13-16-14(2)8-6-9-18(16)33-23(34)32(3)30-31-33/h6-12H,5,13H2,1-4H3
ASJQOXCYSFSENW-UHFFFAOYSA-N
CCC(=NN=C(OC)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=COC2=CC=CC(OC(F)(F)F)=C12
C24H23F3N6O4S
null
null
1-[2-({[methoxy(2-{1-[4-(trifluoromethoxy)-1-benzofuran-3-yl]propylidene}hydrazin-1-ylidene)methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H22N4O4/c1-27-19(34-2)11-16(29-33)26(35-27)30-17-9-5-3-7-13(17)21-22-15(12-28-25(22)32)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,19,26,33H,11-12H2,1-2H3,(H,28,32)/t19-,26-,27+/m1/s1
ASJZOJBDYYVGAH-MERSGSKISA-N
[H][C@@]12O[C@@](C)([C@@H](CC1=NO)OC)N1C3=CC=CC=C3C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CNC1=O
C27H22N4O4
[H]C12OC(C)(C(CC1=NO)OC)N1C3=CC=CC=C3C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CNC1=O
null
(2S,3R,6R)-5-(hydroxyimino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14(28),15(19),20(27),21,23,25-nonaen-16-one
null
null
null
InChI=1S/C20H13F5N6O4S/c1-26-36(32,33)18-16(17-27-12-9-11(34-19(21)22)2-3-13(12)35-17)28-15-8-10(4-6-30(15)18)31-7-5-14(29-31)20(23,24)25/h2-9,19,26H,1H3
ASJZTMBGVXEYDZ-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=CC(=N1)C(F)(F)F)C1=NC2=CC(OC(F)F)=CC=C2O1
C20H13F5N6O4S
null
null
2-[5-(difluoromethoxy)-1,3-benzoxazol-2-yl]-N-methyl-7-[3-(trifluoromethyl)-1H-pyrazol-1-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C28H30ClN7O8/c1-18(37)35-13-21(38)10-22(35)24(39)43-26(25(40)42-14-19-6-4-3-5-7-19)44-28(41)36-17-33(2)16-34(27(36)32-15-30)12-20-8-9-23(29)31-11-20/h3-9,11,21-22,26,38H,10,12-14,16-17H2,1-2H3/t21-,22+,26?/m1/s1
ASKGANFYELJTTJ-SGNGHUOJSA-N
CN1CN(CC2=CN=C(Cl)C=C2)C(=NC#N)N(C1)C(=O)OC(OC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)C(=O)OCC1=CC=CC=C1
C28H30ClN7O8
null
null
benzyl 2-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyloxy]-2-{3-[(6-chloropyridin-3-yl)methyl]-2-(cyanoimino)-5-methyl-1,3,5-triazinane-1-carbonyloxy}acetate
null
null
null
InChI=1S/C26H21F2N3O3S/c1-17-9-19(16-31-25(17)15-30)24(14-29)23(18-10-20(27)12-21(28)11-18)13-26(32)34-7-8-35(33)22-5-3-2-4-6-22/h2-6,9-12,16,23-24H,7-8,13H2,1H3/t23-,24-,35?/m1/s1
ASKHEHPUWPAFAZ-UIWAFEHPSA-N
CC1=CC(=CN=C1C#N)[C@@H](C#N)[C@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)C1=CC(F)=CC(F)=C1
C26H21F2N3O3S
null
null
2-(benzenesulfinyl)ethyl (3S,4S)-4-cyano-4-(6-cyano-5-methylpyridin-3-yl)-3-(3,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C22H16ClN5O4/c23-14-6-13-7-16(10-26-21(29)18-11-27-28-3-1-2-25-20(18)28)31-19(13)17(8-14)22(30)32-15-4-12(5-15)9-24/h1-3,6-8,11-12,15H,4-5,10H2,(H,26,29)
ASKHVBQVBHZRKN-UHFFFAOYSA-N
C1C(CC1OC(=O)C2=C3C(=CC(=C2)Cl)C=C(O3)CNC(=O)C4=C5N=CC=CN5N=C4)C#N
C22H16ClN5O4
C1C(CC1OC(=O)C2=C3C(=CC(=C2)Cl)C=C(O3)CNC(=O)C4=C5N=CC=CN5N=C4)C#N
(3-cyanocyclobutyl) 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
3-cyanocyclobutyl 5-chloro-2-[({pyrazolo[1,5-a]pyrimidin-3-yl}formamido)methyl]-1-benzofuran-7-carboxylate
null
null
null
InChI=1S/C18H26N2O5/c1-5-6-10-14(20-17(24)25-18(2,3)4)15(21)19-13-9-7-8-12(11-13)16(22)23/h7-9,11,14H,5-6,10H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)/t14-/m0/s1
ASKIBEDCSDAQLP-AWEZNQCLSA-N
CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1=CC(=CC=C1)C(O)=O
C18H26N2O5
null
null
3-[(2S)-2-{[(tert-butoxy)carbonyl]amino}hexanamido]benzoic acid
null
null
null
InChI=1S/C20H24ClN5O5/c1-5-16(18(26-29-4)15-12-22-20(21)24-15)31-23-11-13-9-7-8-10-14(13)17(25-28-3)19(27)30-6-2/h7-12,16H,5-6H2,1-4H3,(H,22,24)/b23-11+,25-17+,26-18+
ASKJGGUPIZSYFV-YDPSYEPXSA-N
CCOC(=O)C(=N\OC)\C1=C(/C=N/OC(CC)C(=N\OC)\C2=CN=C(Cl)N2)C=CC=C1
C20H24ClN5O5
null
null
ethyl (2E)-2-{2-[(3E,7E)-4-(2-chloro-1H-imidazol-5-yl)-5-ethyl-2,6-dioxa-3,7-diazaocta-3,7-dien-8-yl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-23-25(18-6-5-7-20(33)26(18)35)31(15-36,19-10-9-17(32)13-21(19)34)27(37-23)28(39)38-22-11-8-16(29(40)41)12-24(22)42-4/h5-13,23,25,27,37H,14H2,1-4H3,(H,38,39)(H,40,41)/t23-,25-,27-,31+/m0/s1
ASKKWIXTBZOITG-WFFSHSKKSA-N
COC1=C(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@H](C3=C(F)C(Cl)=CC=C3)[C@@]2(C#N)C2=C(F)C=C(Cl)C=C2)C=CC(=C1)C(O)=O
C31H29Cl2F2N3O4
null
null
4-[(2R,3R,4S,5S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido]-3-methoxybenzoic acid
null
null
null
InChI=1S/C20H16BrNO3S/c1-11-9-13(6-7-14(11)19-16(23)3-2-4-17(19)24)25-20-22-15-8-5-12(21)10-18(15)26-20/h5-10,23H,2-4H2,1H3
ASKMRDLRXOEGFN-UHFFFAOYSA-N
CC1=C(C=CC(OC2=NC3=CC=C(Br)C=C3S2)=C1)C1=C(O)CCCC1=O
C20H16BrNO3S
null
null
2-{4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2-methylphenyl}-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C24H23BrFN5OS/c1-5-16-9-10-27-23(15(16)3)17-12-19(25)22(11-14(17)2)33-13-18-20(26)7-6-8-21(18)31-24(32)30(4)28-29-31/h6-12H,5,13H2,1-4H3
ASKOSQXLIJAORO-UHFFFAOYSA-N
CCC1=CC=NC(=C1C)C1=CC(Br)=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1C
C24H23BrFN5OS
null
null
1-[2-({[2-bromo-4-(4-ethyl-3-methylpyridin-2-yl)-5-methylphenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C55H74FN15O14/c1-28(2)21-40(50(80)65-38(15-10-20-60-54(84)59-5)49(79)66-39(47(58)77)24-33-26-61-37-14-9-7-12-35(33)37)68-55(85)71-70-52(82)42(23-32-11-6-8-13-36(32)56)67-53(83)46(29(3)72)69-51(81)43(25-44(57)75)64-45(76)27-62-48(78)41(63-30(4)73)22-31-16-18-34(74)19-17-31/h6-9,11-14,16-19,26,28-29,38-43,46,61,...
ASKPPVSEPGWXLO-QIDZUKDQSA-N
CNC(=O)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](CC1=C(F)C=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(N)=O
C55H74FN15O14
null
null
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-[(methylcarbamoyl)amino]butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-(2-fluorophenyl)ethyl]carbamoyl}-2-hydroxypropyl]-2-{2-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}butanediamide
null
null
null
InChI=1S/C23H23F8N5O4/c1-10(32-21(37)12-9-35(2)34-18(12)20(24)25)19(40-5)17-13(38-3)6-11(7-14(17)39-4)36-16(23(29,30)31)8-15(33-36)22(26,27)28/h6-10,19-20H,1-5H3,(H,32,37)
ASKSJXFDGMVNOT-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=CN(C)N=C1C(F)F)C1=C(OC)C=C(C=C1OC)N1N=C(C=C1C(F)(F)F)C(F)(F)F
C23H23F8N5O4
COC(C(C)NC(=O)C1=CN(C)N=C1C(F)F)C1=C(OC)C=C(C=C1OC)N1N=C(C=C1C(F)(F)F)C(F)(F)F
null
N-(1-{4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,6-dimethoxyphenyl}-1-methoxypropan-2-yl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C27H27ClN6O2/c28-25-22(15-20-9-5-2-6-10-20)34(18-24(35)32-17-21-11-12-23(29)31-16-21)27(36)26(33-25)30-14-13-19-7-3-1-4-8-19/h1-12,16H,13-15,17-18H2,(H2,29,31)(H,30,33)(H,32,35)
ASKSUEGFPHXBNZ-UHFFFAOYSA-N
C1=CC=C(C=C1)CCNC2=NC(=C(N(C2=O)CC(=O)NCC3=CN=C(C=C3)N)CC4=CC=CC=C4)Cl
C27H27ClN6O2
C1=CC=C(C=C1)CCNC2=NC(=C(N(C2=O)CC(=O)NCC3=CN=C(C=C3)N)CC4=CC=CC=C4)Cl
N-[(6-aminopyridin-3-yl)methyl]-2-[2-benzyl-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
N-[(6-aminopyridin-3-yl)methyl]-2-{6-benzyl-5-chloro-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
null
null
InChI=1S/C57H36N4O/c1-5-17-37(18-6-1)40-32-34-51-49(35-40)45-33-31-41(36-52(45)62-51)56-58-55(39-21-9-3-10-22-39)59-57(60-56)48-29-15-26-43(38-19-7-2-8-20-38)53(48)47-28-16-27-46-44-25-13-14-30-50(44)61(54(46)47)42-23-11-4-12-24-42/h1-36H
ASKUPYDPYZPQKG-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C(C2=C3N(C4=CC=CC=C4C3=CC=C2)C2=CC=CC=C2)C(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C57H36N4O
O1C2=CC=C(C=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C(C2=C3N(C4=CC=CC=C4C3=CC=C2)C2=CC=CC=C2)C(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
9-phenyl-1-[3-(4-phenyl-6-{12-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-1,3,5-triazin-2-yl)-[1,1'-biphenyl]-2-yl]-9H-carbazole
null
null
null
InChI=1S/C19H20N2O3S/c1-15-5-11-19(12-6-15)25(22,23)21(2)17-9-7-16(8-10-17)20-14-18-4-3-13-24-18/h3-13,20H,14H2,1-2H3
ASKWXCSRFVMTBW-UHFFFAOYSA-N
CN(C1=CC=C(NCC2=CC=CO2)C=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C19H20N2O3S
null
null
N-(4-{[(furan-2-yl)methyl]amino}phenyl)-N,4-dimethylbenzene-1-sulfonamide
null
null
null
InChI=1S/C15H19BrClN3O4S/c1-6(18-14(22)24-15(2,3)4)9(21)10-7(16)8-11(23-10)12(25-5)20-13(17)19-8/h6,9,21H,1-5H3,(H,18,22)/t6-,9?/m0/s1
ASLACNNRPKZJAA-AADKRJSRSA-N
C[C@@H](C(C1=C(C2=C(O1)C(=NC(=N2)Cl)SC)Br)O)NC(=O)OC(C)(C)C
C15H19BrClN3O4S
CC(C(C1=C(C2=C(O1)C(=NC(=N2)Cl)SC)Br)O)NC(=O)OC(C)(C)C
tert-butyl N-[(2S)-1-(7-bromo-2-chloro-4-methylsulfanylfuro[3,2-d]pyrimidin-6-yl)-1-hydroxypropan-2-yl]carbamate
tert-butyl N-[(2S)-1-[7-bromo-2-chloro-4-(methylsulfanyl)furo[3,2-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]carbamate
null
null
null
InChI=1S/C20H24O2S/c1-15-7-11-18(12-8-15)23(22)14-20(21)19-13-17(19)10-9-16-5-3-2-4-6-16/h2-8,11-12,17,19-21H,9-10,13-14H2,1H3/t17-,19-,20+,23+/m1/s1
ASLDAVFKJMUICN-DBBLALLESA-N
[H][C@]1(C[C@H]1CCC1=CC=CC=C1)[C@@H](O)C[S@](=O)C1=CC=C(C)C=C1
C20H24O2S
null
null
(1R)-2-[(S)-4-methylbenzenesulfinyl]-1-[(1R,2R)-2-(2-phenylethyl)cyclopropyl]ethan-1-ol
null
null
null
InChI=1S/C25H22ClF4IN2O5S2/c1-3-39-23(22(35)37-10-6-9-31)40-19-8-5-4-7-17(19)38-18-12-16(15(27)11-14(18)26)33-21(34)13-20(25(28,29)30)32(2)24(33)36/h4-5,7-8,11-13,23H,3,6,9-10H2,1-2H3
ASLGPLOAYSKDAS-UHFFFAOYSA-N
CCSC(SC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC=C1)C(=O)OCCCI
C25H22ClF4IN2O5S2
null
null
3-iodopropyl 2-[(2-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}phenyl)sulfanyl]-2-(ethylsulfanyl)acetate
null
null
null
InChI=1S/C22H16ClF5N6O2/c1-33-21(35)34(32-31-33)16-4-2-3-11(10-5-6-10)13(16)9-36-17-8-15(23)12(7-14(17)22(26,27)28)18-19(24)30-20(25)29-18/h2-4,7-8,10H,5-6,9H2,1H3,(H,29,30)
ASLJLXXYOCZZAM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(F)N=C(F)N3)C(Cl)=C2)C(F)(F)F)C(=CC=C1)C1CC1
C22H16ClF5N6O2
null
null
1-(2-{[5-chloro-4-(2,4-difluoro-1H-imidazol-5-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-cyclopropylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H17NO3/c19-12-16(21-15-7-5-14(20)6-8-15)11-18-10-9-13-3-1-2-4-17(13)18/h1-10,16,19-20H,11-12H2
ASLNDQWRAWLFDJ-UHFFFAOYSA-N
OCC(CN1C=CC2=CC=CC=C12)OC1=CC=C(O)C=C1
C17H17NO3
OCC(CN1C=CC2=CC=CC=C12)OC1=CC=C(O)C=C1
null
4-{[1-hydroxy-3-(1H-indol-1-yl)propan-2-yl]oxy}phenol
null
null
null
InChI=1S/C16H7Cl5N2/c17-9-3-1-8(2-4-9)13-14(16(21)23-22-15(13)20)11-7-10(18)5-6-12(11)19/h1-7H
ASLONFCJZZRVTI-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=CC(Cl)=C1
C16H7Cl5N2
null
null
3,6-dichloro-4-(4-chlorophenyl)-5-(2,5-dichlorophenyl)pyridazine
null
null
null
InChI=1S/C26H31BrF3NS2/c1-4-5-6-7-11-19(2)20(3)33-25(16-17-32-24-15-9-8-14-23(24)27)31-22-13-10-12-21(18-22)26(28,29)30/h8-10,12-20H,4-7,11H2,1-3H3/b17-16+,31-25?
ASLTYHJWXMKVOH-WPGWXKEISA-N
CCCCCCC(C)C(C)SC(\C=C\SC1=C(Br)C=CC=C1)=NC1=CC(=CC=C1)C(F)(F)F
C26H31BrF3NS2
null
null
(2E)-3-[(2-bromophenyl)sulfanyl]-1-[(3-methylnonan-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H17BrF5NO2S3/c1-9(10-3-5-11(6-4-10)26(2)23)14(16,12(22)25)27(24)8-7-13(17,18)15(19,20)21/h3-6,9H,7-8H2,1-2H3,(H2,22,25)
ASLWMJWMBZTOCC-UHFFFAOYSA-N
CC(C1=CC=C(C=C1)[S](C)=O)C(Br)(C(N)=S)[S](=O)CCC(F)(F)C(F)(F)F
C15H17BrF5NO2S3
CC(C1=CC=C(C=C1)S(C)=O)C(Br)(C(N)=S)S(=O)CCC(F)(F)C(F)(F)F
null
2-bromo-3-(4-methanesulfinylphenyl)-2-(3,3,4,4,4-pentafluorobutanesulfinyl)butanethioamide
null
null
null
InChI=1S/C26H26N4O3S/c1-6-9-19-10-8-11-22(30-26(31)29(4)27-28-30)21(19)16-32-23-13-12-20(15-18(23)7-2)24-14-17(3)25(33-24)34-5/h8,10-15H,7,16H2,1-5H3
ASMCXRJLQKGSDE-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=CC(=C1)C1=CC(C)=C(O1)SC
C26H26N4O3S
null
null
1-[2-({2-ethyl-4-[4-methyl-5-(methylsulfanyl)furan-2-yl]phenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C67H42N4/c1-4-19-43(20-5-1)48-37-49(39-50(38-48)67-69-65(45-22-6-2-7-23-45)68-66(70-67)46-24-8-3-9-25-46)60-41-51(42-61-56-30-13-12-28-54(56)55-29-14-15-32-59(55)64(60)61)71-62-34-17-16-31-57(62)58-36-35-47(40-63(58)71)53-33-18-26-44-21-10-11-27-52(44)53/h1-42H
ASMDEEYSDYFWFE-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC7=C6C8=CC=CC=C8C9=CC=CC=C97)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC=CC2=CC=CC=C21
C67H42N4
C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC7=C6C8=CC=CC=C8C9=CC=CC=C97)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC=CC2=CC=CC=C21
9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]triphenylen-2-yl]-2-naphthalen-1-ylcarbazole
9-{4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,1'-biphenyl]-3-yl]triphenylen-2-yl}-2-(naphthalen-1-yl)-9H-carbazole
null
null
null
InChI=1S/C18H11Cl2N7O/c19-13-2-1-5-23-16(13)18(28)24-6-3-12-8-11(9-21)17(14(10-22)26-12)27-15(20)4-7-25-27/h1-2,4-5,7-8H,3,6H2,(H,24,28)
ASMGDAFKZNLZAV-UHFFFAOYSA-N
ClC1=CC=NN1C1=C(N=C(CCNC(=O)C2=C(Cl)C=CC=N2)C=C1C#N)C#N
C18H11Cl2N7O
null
null
3-chloro-N-{2-[5-(5-chloro-1H-pyrazol-1-yl)-4,6-dicyanopyridin-2-yl]ethyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C26H33NO6/c1-7-13-33-23-10-9-19(14-24(23)31-6)11-12-27-26(28)25(32-8-2)18(3)20-15-21(29-4)17-22(16-20)30-5/h1,9-10,14-18,25H,8,11-13H2,2-6H3,(H,27,28)
ASMKYULGGDBERU-UHFFFAOYSA-N
CCOC(C(C)C1=CC(OC)=CC(OC)=C1)C(=O)NCCC1=CC(OC)=C(OCC#C)C=C1
C26H33NO6
CCOC(C(C)C1=CC(OC)=CC(OC)=C1)C(=O)NCCC1=CC(OC)=C(OCC#C)C=C1
null
3-(3,5-dimethoxyphenyl)-2-ethoxy-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}butanamide
null
null
null
InChI=1S/C28H26O5/c1-3-31-27(29)25(28(30)32-4-2)18-12-11-17-24-19-23(21-13-7-5-8-14-21)20-26(33-24)22-15-9-6-10-16-22/h5-20H,3-4H2,1-2H3
ASMQALLMBVVGGT-UHFFFAOYSA-N
CCOC(=O)C(=CC=CC=C1OC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OCC
C28H26O5
CCOC(=O)C(=CC=CC=C1OC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OCC
null
1,3-diethyl 2-[4-(4,6-diphenyl-2H-pyran-2-ylidene)but-2-en-1-ylidene]propanedioate
null
null
null
InChI=1S/C18H21NO4S/c1-8-13-12(7-23-8)24-15(14(13)16(20)21)19-17(22)18-5-9-2-10(6-18)4-11(18)3-9/h8-11H,2-7H2,1H3,(H,19,22)(H,20,21)
ASMQFGZDBKDNOF-UHFFFAOYSA-N
CC1OCC2=C1C(C(O)=O)=C(NC(=O)C13CC4CC1CC(C3)C4)S2
C18H21NO4S
CC1OCC2=C1C(C(O)=O)=C(NC(=O)C13CC4CC1CC(C3)C4)S2
null
4-methyl-2-{tricyclo[3.3.1.0³,⁷]nonane-3-amido}-4H,6H-thieno[2,3-c]furan-3-carboxylic acid
null
null
null
InChI=1S/C28H27F10NS2/c1-17(2)18-10-12-20(13-11-18)41-24(39-23-9-4-3-8-22(23)26(31,32)33)14-15-40-21-7-5-6-19(16-21)25(29,30)27(34,35)28(36,37)38/h3-9,14-18,20H,10-13H2,1-2H3/b15-14+,39-24?
ASMVHHUXRQZDAH-GTMUIXFYSA-N
CC(C)C1CCC(CC1)SC(\C=C\SC1=CC(=CC=C1)C(F)(F)C(F)(F)C(F)(F)F)=NC1=C(C=CC=C1)C(F)(F)F
C28H27F10NS2
null
null
(2E)-3-{[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]sulfanyl}-1-{[4-(propan-2-yl)cyclohexyl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C18H29NO7S/c1-3-4-10-27-15(23)16(25-13(2)20)26-17(24)19-12-18(11-14(21)22)8-6-5-7-9-18/h16H,3-12H2,1-2H3,(H,19,24)(H,21,22)
ASMXHFUJSQRGSX-UHFFFAOYSA-N
CCCCSC(=O)C(OC(C)=O)OC(=O)NCC1(CC(O)=O)CCCCC1
C18H29NO7S
CCCCSC(=O)C(OC(C)=O)OC(=O)NCC1(CC(O)=O)CCCCC1
null
2-{1-[({[1-(acetyloxy)-2-(butylsulfanyl)-2-oxoethoxy]carbonyl}amino)methyl]cyclohexyl}acetic acid
null
null
null
InChI=1S/C33H44N4O6/c1-4-5-15-35(16-8-14-34(2)3)31(39)21-36-20-25(23-11-12-28-29(18-23)43-22-42-28)32(33(40)41)27(36)13-17-37-26-10-7-6-9-24(26)19-30(37)38/h6-7,9-12,18,25,27,32H,4-5,8,13-17,19-22H2,1-3H3,(H,40,41)/t25-,27+,32-/m1/s1
ASNDVQFUBQUFJW-UQXOEWSESA-N
CCCCN(CCCN(C)C)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCN2C(=O)CC3=CC=CC=C32)C(=O)O)C4=CC5=C(C=C4)OCO5
C33H44N4O6
CCCCN(CCCN(C)C)C(=O)CN1CC(C(C1CCN2C(=O)CC3=CC=CC=C32)C(=O)O)C4=CC5=C(C=C4)OCO5
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-({butyl[3-(dimethylamino)propyl]carbamoyl}methyl)-2-[2-(2-oxo-2,3-dihydro-1H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0000211","CHEMONTID:0002416","CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0004176","CHEMONTID:0000160","CHEMONTID:0002239","CHEMONTID:0001137","CHEMONTID:0004140","CHEMONTID:0001...
{"us":2}
null
InChI=1S/C25H20F3N5O2S/c1-31(2)17-10-7-15(8-11-17)16-9-12-20-30-22(24(36(3)35)32(20)13-16)33-14-29-21-18(23(33)34)5-4-6-19(21)25(26,27)28/h4-14H,1-3H3
ASNFCFSAXWULKG-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C1=CN2C(C=C1)=NC(N1C=NC3=C(C=CC=C3C1=O)C(F)(F)F)=C2[S](C)=O
C25H20F3N5O2S
null
null
3-{6-[4-(dimethylamino)phenyl]-3-methanesulfinylimidazo[1,2-a]pyridin-2-yl}-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C34H24ClF3N6O5S2/c1-43-24-15-9-8-12-20(24)16-25(43)30(45)48-32(31(46)50-22-13-6-3-7-14-22)49-33(47)41-28-26(19-10-4-2-5-11-19)29(51-39)42-44(28)27-23(35)17-21(18-40-27)34(36,37)38/h2-18,32H,39H2,1H3,(H,41,47)
ASNHLYKPYBWZAG-UHFFFAOYSA-N
CN1C(=CC2=CC=CC=C12)C(=O)OC(OC(=O)NC1=C(C(SN)=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C1=CC=CC=C1)C(=O)SC1=CC=CC=C1
C34H24ClF3N6O5S2
null
null
1-({[3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-phenyl-1H-pyrazol-5-yl]carbamoyl}oxy)-2-oxo-2-(phenylsulfanyl)ethyl 1-methyl-1H-indole-2-carboxylate
null
null
null
InChI=1S/C21H22F3N5O2S/c1-2-32(31)12-4-9-25-19-13-15(8-11-29(19)30)18-7-10-26-20(28-18)27-17-6-3-5-16(14-17)21(22,23)24/h3,5-8,10-11,13-14,25H,2,4,9,12H2,1H3,(H,26,27,28)
ASNITSNGOXKAKA-UHFFFAOYSA-N
CC[S](=O)CCCNC1=CC(=CC=[N]1=O)C1=NC(NC2=CC(=CC=C2)C(F)(F)F)=NC=C1
C21H22F3N5O2S
null
null
2-{[3-(ethanesulfinyl)propyl]amino}-4-(2-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C21H22FN5O4S/c1-21(2,3)31-20(30)24-13-4-6-26(10-13)18-15(22)8-14-16(29)12(11-28)9-27(17(14)25-18)19-23-5-7-32-19/h5,7-9,11,13H,4,6,10H2,1-3H3,(H,24,30)
ASNMJDHKQXZYBJ-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC1CCN(C1)C1=C(F)C=C2C(=O)C(C=O)=CN(C3=NC=CS3)C2=N1
C21H22FN5O4S
CC(C)(C)OC(=O)NC1CCN(C1)C1=C(F)C=C2C(=O)C(C=O)=CN(C3=NC=CS3)C2=N1
null
tert-butyl N-{1-[3-fluoro-6-formyl-5-oxo-8-(1,3-thiazol-2-yl)-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-yl}carbamate
null
null
null
InChI=1S/C25H35N3O4/c1-27(2)18-11-17-26-24(29)16-7-4-10-19-32-23-15-9-8-14-22(23)25(30)28(31)20-21-12-5-3-6-13-21/h3,5-6,8-9,12-15,31H,4,7,10-11,16-20H2,1-2H3,(H,26,29)
ASNYBOWAUMVKFU-UHFFFAOYSA-N
CN(C)CCCNC(=O)CCCCCOC1=C(C=CC=C1)C(=O)N(O)CC1=CC=CC=C1
C25H35N3O4
CN(C)CCCNC(=O)CCCCCOC1=CC=CC=C1C(=O)N(CC2=CC=CC=C2)O
N-benzyl-2-[6-[3-(dimethylamino)propylamino]-6-oxohexoxy]-N-hydroxybenzamide
N-benzyl-2-[(5-{[3-(dimethylamino)propyl]carbamoyl}pentyl)oxy]-N-hydroxybenzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001096","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000376","CHEMONTID:0000347","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
null
null
InChI=1S/C19H22N2O3/c1-20(2)16-8-7-14-5-3-4-6-18(14)19(13-16)24-17-11-9-15(10-12-17)21(22)23/h3-6,9-12,16,19H,7-8,13H2,1-2H3/t16-,19-/m1/s1
ASNYPHGOFQAGQM-JAXKJVMISA-N
CN(C)[C@@H]1CCC2=CC=CC=C2[C@@H](C1)OC1=CC=C(C=C1)[N](=O)=O
C19H22N2O3
CN(C)C1CCC2=CC=CC=C2C(C1)OC1=CC=C(C=C1)N(=O)=O
(5R,7R)-N,N-dimethyl-5-(4-nitrophenoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
(5R,7R)-N,N-dimethyl-5-(4-nitrophenoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004612","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002239","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004671","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":1,"us":3,"wo":1}
null
InChI=1S/C25H51ClN3.3BrH/c1-6-8-13-17-27(3)20-21-28(4,18-14-9-7-2)23-25-29(5,24-22-27)19-15-11-10-12-16-26;;;/h6-7H,1-2,8-25H2,3-5H3;3*1H/q+3;;;/p-3
ASNZJDMJTNADOJ-UHFFFAOYSA-K
[Br-].[Br-].[Br-].C[N+]1(CCCCCCCl)CC[N+](C)(CCCC=C)CC[N+](C)(CCCC=C)CC1
C25H51Br3ClN3
[Br-].[Br-].[Br-].C[N+]1(CCCCCCCl)CC[N+](C)(CCCC=C)CC[N+](C)(CCCC=C)CC1
null
7-(6-chlorohexyl)-1,4,7-trimethyl-1,4-bis(pent-4-en-1-yl)-1,4,7-triazonane-1,4,7-triium tribromide
null
null
null
InChI=1S/C21H31N3O3/c1-21(2,3)27-20(26)24(15-19(25)23-12-10-22(4)11-13-23)18-14-17(18)16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3/t17-,18+/m0/s1
ASNZPIJXZGLIIT-ZVOYONDMSA-N
CN1CCN(CC1)C(=O)CN([C@@H]1C[C@H]1C1=CC=CC=C1)C(=O)OC(C)(C)C
C21H31N3O3
null
null
tert-butyl N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
null
null
null
InChI=1S/C24H20Cl2N6O2/c1-3-28-14-22(33)30(2)16-7-8-21(19(26)12-16)31-10-9-18-20(13-27)29-32(23(18)24(31)34)17-6-4-5-15(25)11-17/h4-12,28H,3,14H2,1-2H3
ASOBAGVTKFCYOA-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CC(Cl)=C(C=C1)N1C=CC2=C(N(N=C2C#N)C2=CC(Cl)=CC=C2)C1=O
C24H20Cl2N6O2
null
null
N-{3-chloro-4-[1-(3-chlorophenyl)-3-cyano-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}-2-(ethylamino)-N-methylacetamide
null
null
null
InChI=1S/C25H27N5O3/c1-25(2,3)19-11-9-17(10-12-19)18-13-20(15-26-14-18)33-16-21-22(7-6-8-23(21)32-5)30-24(31)29(4)27-28-30/h6-15H,16H2,1-5H3
ASOBYKSWXLMNPB-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CN=CC(=C1)C1=CC=C(C=C1)C(C)(C)C
C25H27N5O3
null
null
1-[2-({[5-(4-tert-butylphenyl)pyridin-3-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H22BrFN2O3S/c1-3-29(27)9-8-28-20(26)11-17(16-7-5-4-6-14(16)2)18(12-24)15-10-19(23)21(22)25-13-15/h4-7,10,13,17-18H,3,8-9,11H2,1-2H3/t17-,18-,29?/m1/s1
ASOCUIYWFRRJLR-DJUHPNNNSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Br)C(F)=C1)C1=C(C)C=CC=C1
C21H22BrFN2O3S
null
null
2-(ethanesulfinyl)ethyl (3S,4S)-4-(6-bromo-5-fluoropyridin-3-yl)-4-cyano-3-(2-methylphenyl)butanoate
null
null
null
InChI=1S/C19H27Br/c1-5-6-12-18(17-10-8-7-9-11-17)16(2)15-19(3,4)13-14-20/h7-11,16,18H,5-6,12,15H2,1-4H3/t16-,18-/m0/s1
ASODAFRTMLVENQ-AWMLGPFDSA-N
CCCC[C@@H]([C@@H](C)CC(C)(C)C#CBr)C1=CC=CC=C1
C19H27Br
null
null
[(5S,6S)-10-bromo-6,8,8-trimethyldec-9-yn-5-yl]benzene
null
null
null
InChI=1S/C16H17BrN4O4S/c1-7-9(17)5-11(18-7)15(25)19-8-2-3-10-12(4-8)26-16(20-10)21-13(22)6-14(23)24/h5,8,18H,2-4,6H2,1H3,(H,19,25)(H,23,24)(H,20,21,22)/t8-/m0/s1
ASOJTPLUEGMQBM-QMMMGPOBSA-N
CC1=C(Br)C=C(N1)C(=O)N[C@H]1CCC2=C(C1)SC(NC(=O)CC(O)=O)=N2
C16H17BrN4O4S
CC1=C(Br)C=C(N1)C(=O)NC1CCC2=C(C1)SC(NC(=O)CC(O)=O)=N2
null
2-{[(6S)-6-(4-bromo-5-methyl-1H-pyrrole-2-amido)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}acetic acid
null
null
null
InChI=1S/C17H21N5OS/c1-5-24-16-14(12-8-19-17(18)21(4)15(12)23)20-13-7-6-11(10(2)3)9-22(13)16/h6-10H,5H2,1-4H3,(H2,18,19)
ASOLDCWJYHTPRQ-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(=CN12)C(C)C)C1=CN=C(N)N(C)C1=O
C17H21N5OS
null
null
2-amino-5-[3-(ethylsulfanyl)-6-(propan-2-yl)imidazo[1,2-a]pyridin-2-yl]-3-methyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C11H8N2O3/c14-9-6-8(7-4-2-1-3-5-7)10(13-16)11(15)12-9/h1-6,16H,(H,12,14,15)
ASOQZYAEYOBKQA-UHFFFAOYSA-N
ON=C1C(=O)NC(=O)C=C1C1=CC=CC=C1
C11H8N2O3
null
null
3-(hydroxyimino)-4-phenyl-1,2,3,6-tetrahydropyridine-2,6-dione
null
null
null
InChI=1S/C33H38F4N8O3/c1-15-24(33(35,36)37)19(9-22(38)39-15)26-25(34)27-23-29(45-11-18-3-4-20(40-18)28(45)16(2)48-30(23)41-26)43-31(42-27)47-14-32(6-7-32)13-44-10-17-5-8-46-21(17)12-44/h9,16-18,20-21,28,40H,3-8,10-14H2,1-2H3,(H2,38,39)/t16-,17-,18+,20-,21+,28+/m0/s1
ASORPWBFOWPYON-GDLKEXMZSA-N
[H][C@]12CC[C@]([H])(N1)[C@@]1([H])[C@H](C)OC3=NC(=C(F)C4=C3C(=NC(OCC3(CN5C[C@]6([H])CCO[C@]6([H])C5)CC3)=N4)N1C2)C1=CC(N)=NC(C)=C1C(F)(F)F
C33H38F4N8O3
[H]C12CCC([H])(N1)C1([H])C(C)OC3=NC(=C(F)C4=C3C(=NC(OCC3(CN5CC6([H])CCOC6([H])C5)CC3)=N4)N1C2)C1=CC(N)=NC(C)=C1C(F)(F)F
null
4-[(4R,7S,8S,9S)-17-[(1-{[(3aS,6aS)-hexahydro-2H-furo[2,3-c]pyrrol-5-yl]methyl}cyclopropyl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentaazapentacyclo[9.7.1.1⁴,⁷.0²,⁸.0¹⁵,¹⁹]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
null
null
null
InChI=1S/C17H29NO2.ClH/c1-2-3-4-5-6-7-8-9-10-15-20-16-18-13-11-17(19)12-14-18;/h11-14H,2-10,15-16H2,1H3;1H
ASOSLPSKMBYXPI-UHFFFAOYSA-N
[Cl-].CCCCCCCCCCCOC[N+]1=CC=C(O)C=C1
C17H30ClNO2
null
null
4-hydroxy-1-[(undecyloxy)methyl]pyridin-1-ium chloride
null
null
null
InChI=1S/C17H21ClN4O10/c1-21(13(9-22(27)28)20-8-11-3-4-12(18)19-7-11)17(26)32-16(15(24)25)31-14(23)10-30-6-5-29-2/h3-4,7,9,16,20H,5-6,8,10H2,1-2H3,(H,24,25)/b13-9+
ASOUKZJQUGVCSW-UKTHLTGXSA-N
COCCOCC(=O)OC(OC(=O)N(C)C(\NCC1=CN=C(Cl)C=C1)=C\[N](=O)=O)C(O)=O
C17H21ClN4O10
null
null
2-({[(E)-1-{[(6-chloropyridin-3-yl)methyl]amino}-2-nitroethenyl](methyl)carbamoyl}oxy)-2-{[2-(2-methoxyethoxy)acetyl]oxy}acetic acid
null
null
null
InChI=1S/C14H13F4N3O3S/c1-21(10-4-5-10)25(22,23)7-9-3-2-8(6-11(9)15)12-19-13(24-20-12)14(16,17)18/h2-3,6,10H,4-5,7H2,1H3
ASOVCBRHVGTIOV-UHFFFAOYSA-N
CN(C1CC1)[S](=O)(=O)CC1=C(F)C=C(C=C1)C1=NOC(=N1)C(F)(F)F
C14H13F4N3O3S
null
null
N-cyclopropyl-1-{2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-N-methylmethanesulfonamide
null
null
null
InChI=1S/C24H28N10O2/c1-32-8-10-33(11-9-32)19-5-3-2-4-15(19)13-25-22-29-20-16(12-18-21(35)30-24(36)28-18)14-26-34(20)23(31-22)27-17-6-7-17/h2-5,12,14,17H,6-11,13H2,1H3,(H2,25,27,29,31)(H2,28,30,35,36)/b18-12-
ASOVFWHPQGSMLQ-PDGQHHTCSA-N
CN1CCN(CC1)C1=C(CNC2=NC3=C(\C=C4/NC(=O)NC4=O)C=NN3C(NC3CC3)=N2)C=CC=C1
C24H28N10O2
CN1CCN(c2ccccc2CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1
(5Z)-5-[[4-(cyclopropylamino)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]imidazolidine-2,4-dione
(5Z)-5-{[4-(cyclopropylamino)-2-({[2-(4-methylpiperazin-1-yl)phenyl]methyl}amino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene}imidazolidine-2,4-dione
null
{"us":2}
null
InChI=1S/C17H27N3OS.C2HF3O2/c1-22-16-19-18-15(20(16)4-2-3-5-21)17-9-12-6-13(10-17)8-14(7-12)11-17;3-2(4,5)1(6)7/h12-14,21H,2-11H2,1H3;(H,6,7)
ASOZUJFXVKEGFG-UHFFFAOYSA-N
CSC1=NNC(=[N+]1CCCCO)C23CC4CC(C2)CC(C4)C3.C(=O)(C(F)(F)F)[O-]
C19H28F3N3O3S
CSC1=NNC(=[N+]1CCCCO)C23CC4CC(C2)CC(C4)C3.C(=O)(C(F)(F)F)[O-]
4-[5-(1-adamantyl)-3-methylsulfanyl-1H-1,2,4-triazol-4-ium-4-yl]butan-1-ol;2,2,2-trifluoroacetate
4-[3-(adamantan-1-yl)-5-(methylsulfanyl)-4H-1,2,4-triazol-4-yl]butan-1-ol; trifluoroacetic acid
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0003000","CHEMONTID:0003260","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
{"us":1}
null
InChI=1S/C25H21F5N4O4/c1-33-24(35)34(32-31-33)18-5-3-4-15(13-6-7-13)16(18)12-37-19-9-8-14(10-20(19)36-2)22-17(25(28,29)30)11-21(38-22)23(26)27/h3-5,8-11,13,23H,6-7,12H2,1-2H3
ASPBFGMMBJVLHA-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=CC(=C1)C1=C(C=C(O1)C(F)F)C(F)(F)F
C25H21F5N4O4
null
null
1-[3-cyclopropyl-2-({4-[5-(difluoromethyl)-3-(trifluoromethyl)furan-2-yl]-2-methoxyphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H25FN2O4S/c21-15-8-13(27-10-12-2-1-3-17(12)24)9-16-19(15)20(25)23-18(22-16)11-28-14-4-6-26-7-5-14/h8-9,12,14,17,24H,1-7,10-11H2,(H,22,23,25)/t12-,17-/m0/s1
ASPBKBOCHNGLJE-UPOXFFQJSA-N
O[C@H]1CCC[C@H]1COC1=CC(F)=C2C(=O)N=C(CSC3CCOCC3)NC2=C1
C20H25FN2O4S
OC1CCCC1COC1=CC(F)=C2C(=O)N=C(CSC3CCOCC3)NC2=C1
null
5-fluoro-7-{[(1S,2S)-2-hydroxycyclopentyl]methoxy}-2-[(oxan-4-ylsulfanyl)methyl]-1,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C22H23N3O5S2/c1-13-23-16-4-3-14(29-2)9-15(16)22(24-13)31-12-18(27)20-6-5-19(32-20)17-11-30-8-7-25(17)21(28)10-26/h3-6,9,17,26H,7-8,10-12H2,1-2H3
ASPGQXXDCCBRAU-UHFFFAOYSA-N
CC1=NC2=C(C=C(C=C2)OC)C(=N1)SCC(=O)C3=CC=C(S3)C4COCCN4C(=O)CO
C22H23N3O5S2
CC1=NC2=C(C=C(C=C2)OC)C(=N1)SCC(=O)C3=CC=C(S3)C4COCCN4C(=O)CO
2-hydroxy-1-[3-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]morpholin-4-yl]ethanone
2-hydroxy-1-[3-(5-{2-[(6-methoxy-2-methylquinazolin-4-yl)sulfanyl]acetyl}thiophen-2-yl)morpholin-4-yl]ethan-1-one
null
null
null
InChI=1S/C26H33N5O2S2/c1-17-23(18(2)32)35-25(28-17)29-24(33)30-26(8-3-9-26)10-13-31-11-6-19(7-12-31)14-20-4-5-22-21(15-20)27-16-34-22/h4-5,15-16,19H,3,6-14H2,1-2H3,(H2,28,29,30,33)
ASPIYIWAOZHNST-UHFFFAOYSA-N
CC(=O)C1=C(C)N=C(NC(=O)NC2(CCN3CCC(CC4=CC=C5SC=NC5=C4)CC3)CCC2)S1
C26H33N5O2S2
null
null
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-(2-{4-[(1,3-benzothiazol-5-yl)methyl]piperidin-1-yl}ethyl)cyclobutyl]urea
null
null
null
InChI=1S/C25H19N5O3/c1-15-21-22(16-6-10-19(31)11-7-16)20(14-26)24(33-25(21)29-28-15)27-23(32)17-4-8-18(9-5-17)30-12-2-3-13-30/h2-13,22,31H,1H3,(H,27,32)(H,28,29)
ASPLJEYRSNZDDQ-UHFFFAOYSA-N
CC1=NNC2=C1C(C1=CC=C(O)C=C1)C(C#N)=C(NC(=O)C1=CC=C(C=C1)N1C=CC=C1)O2
C25H19N5O3
null
null
N-[5-cyano-4-(4-hydroxyphenyl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazol-6-yl]-4-(1H-pyrrol-1-yl)benzamide
null
null
null
InChI=1S/C13H19O3P/c1-4-9-12-10-7-8-11-13(12)17(14,15-5-2)16-6-3/h4,7-8,10-11H,1,5-6,9H2,2-3H3
ASPLTVBWOKZYCL-UHFFFAOYSA-N
CCO[P](=O)(OCC)C1=C(CC=C)C=CC=C1
C13H19O3P
null
null
diethyl [2-(prop-2-en-1-yl)phenyl]phosphonate
null
null
null
InChI=1S/C11H13F3N2O/c12-11(13,14)5-6-16-10(17)9-3-1-8(7-15)2-4-9/h1-4H,5-7,15H2,(H,16,17)
ASPPFVLDMMCYQM-UHFFFAOYSA-N
C1=CC(=CC=C1CN)C(=O)NCCC(F)(F)F
C11H13F3N2O
C1=CC(=CC=C1CN)C(=O)NCCC(F)(F)F
4-(aminomethyl)-N-(3,3,3-trifluoropropyl)benzamide
4-(aminomethyl)-N-(3,3,3-trifluoropropyl)benzamide
{"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000178","intermediateNodes":[...
{"ep":1,"us":3}
null
InChI=1S/C30H34N6O3S/c1-20(2)26(27(37)35-39)36(19-21-7-5-15-31-17-21)28(38)30(13-6-14-30)25-18-33-29(40-25)32-16-12-23-11-10-22-8-3-4-9-24(22)34-23/h3-5,7-11,15,17-18,20,26,39H,6,12-14,16,19H2,1-2H3,(H,32,33)(H,35,37)/t26-/m1/s1
ASPPSSIMFVHKIZ-AREMUKBSSA-N
CC(C)[C@@H](N(CC1=CN=CC=C1)C(=O)C1(CCC1)C1=CN=C(NCCC2=NC3=C(C=CC=C3)C=C2)S1)C(=O)NO
C30H34N6O3S
CC(C)C(N(CC1=CN=CC=C1)C(=O)C1(CCC1)C1=CN=C(NCCC2=NC3=C(C=CC=C3)C=C2)S1)C(=O)NO
null
(2R)-N-hydroxy-3-methyl-2-{N-[(pyridin-3-yl)methyl]-1-[1-(2-{[2-(quinolin-2-yl)ethyl]amino}-1,3-thiazol-5-yl)cyclobutyl]formamido}butanamide
null
null
null
InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8,17-22,25,28,41-42H,9-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,25+,28+,29?,30+,31+,32+,33+,34+,35+/m1/s1
ASPQDRHYBCXBRG-MXFGLPLXSA-N
[H][C@]12C[C@]([H])([C@]3(C)O[C@]13C1(C)C(=O)[C@]3([H])OC[C@@]4([C@@H](C[C@H](OC(=O)C(\C)=C\C)[C@@]5(CO[C@](O)(C(=O)OC)[C@@]15[H])[C@@]34[H])OC(C)=O)C(=O)OC)[C@@]1(O)CCO[C@@]1([H])O2
C35H44O16
[H]C12CC([H])(C3(C)OC13C1(C)C(=O)C3([H])OCC4(C(CC(OC(=O)C(C)=CC)C5(COC(O)(C(=O)OC)C15[H])C34[H])OC(C)=O)C(=O)OC)C1(O)CCOC1([H])O2
null
4,11-dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-12-(acetyloxy)-4-hydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl]-6-methyl-14-{[(2E)-2-methylbut-2-enoyl]oxy}-7-oxo-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate
null
null
null
InChI=1S/C7H11NO3/c1-7(2)3-4(9)5(10)8-6(7)11/h4,9H,3H2,1-2H3,(H,8,10,11)
ASQBJOFIPVITSI-UHFFFAOYSA-N
CC1(C)CC(O)C(=O)NC1=O
C7H11NO3
CC1(CC(C(=O)NC1=O)O)C
5-hydroxy-3,3-dimethylpiperidine-2,6-dione
5-hydroxy-3,3-dimethylpiperidine-2,6-dione
null
null
null
InChI=1S/C46H73N9O16/c1-10-23(6)36(54-38(62)24(7)47)44(68)48-25(8)39(63)50-30(17-21(2)3)41(65)52-32(20-35(60)61)43(67)51-31(19-27-11-13-28(57)14-12-27)42(66)49-29(15-16-34(58)59)40(64)55-37(26(9)56)45(69)53-33(46(70)71)18-22(4)5/h11-14,21-26,29-33,36-37,56-57H,10,15-20,47H2,1-9H3,(H,48,68)(H,49,66)(H,50,63)(H,51,67)(H,...
ASQDSKMJINQXSB-HNWCOKQVSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
C46H73N9O16
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanamido]propanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C25H21NO4S/c1-15-4-8-20(9-5-15)31(28,29)26-14-19-13-18-12-17(25(27)30-3)7-11-21(18)22-10-6-16(2)24(26)23(19)22/h4-13H,14H2,1-3H3
ASQHBORIJRLRED-UHFFFAOYSA-N
COC(=O)C1=CC=C2C(C=C3CN(C4=C(C)C=CC2=C34)[S](=O)(=O)C2=CC=C(C)C=C2)=C1
C25H21NO4S
CC1=CC=C(C=C1)S(=O)(=O)N2CC3=C4C2=C(C=CC4=C5C=CC(=CC5=C3)C(=O)OC)C
null
methyl 13-methyl-11-(4-methylbenzenesulfonyl)-11-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,4,6,8,12,14-heptaene-5-carboxylate
null
null
null
InChI=1S/C19H20N4OS2/c1-3-11-23-18(14-7-9-20-10-8-14)21-22-19(23)26-13-17(24)15-5-4-6-16(12-15)25-2/h4-10,12H,3,11,13H2,1-2H3
ASQHUOIPLQWHGX-UHFFFAOYSA-N
CCCN1C(SCC(=O)C2=CC(SC)=CC=C2)=NN=C1C1=CC=NC=C1
C19H20N4OS2
null
null
1-[3-(methylsulfanyl)phenyl]-2-{[4-propyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
null
null
null
InChI=1S/C16H13BrClN5O/c17-14-7-20-10-21-16(14)9-24-22-15(8-23-6-5-19-11-23)12-1-3-13(18)4-2-12/h1-7,10-11H,8-9H2
ASQHVMLIEDXLDB-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(CN1C=CN=C1)=NOCC1=NC=NC=C1Br
C16H13BrClN5O
null
null
[(5-bromopyrimidin-4-yl)methoxy][1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethylidene]amine
null
null
null
InChI=1S/C31H38N4O6/c1-21-9-12-23-6-2-3-7-25(23)26(21)20-41-24-13-10-22(11-14-24)15-16-31(39)17-19-35(29(31)37)27(28(36)34-40)8-4-5-18-33-30(32)38/h2-3,6-7,9-14,27,39-40H,4-5,8,15-20H2,1H3,(H,34,36)(H3,32,33,38)/t27-,31?/m1/s1
ASQJXGTUQBRYCO-RCEYKGAOSA-N
CC1=C(COC2=CC=C(CCC3(O)CCN([C@H](CCCCNC(N)=O)C(=O)NO)C3=O)C=C2)C2=C(C=CC=C2)C=C1
C31H38N4O6
CC1=C(COC2=CC=C(CCC3(O)CCN(C(CCCCNC(N)=O)C(=O)NO)C3=O)C=C2)C2=C(C=CC=C2)C=C1
null
(2R)-6-(carbamoylamino)-N-hydroxy-2-[3-hydroxy-3-(2-{4-[(2-methylnaphthalen-1-yl)methoxy]phenyl}ethyl)-2-oxopyrrolidin-1-yl]hexanamide
null
null
null
InChI=1S/C24H29ClFNS2/c1-6-8-17(3)19(5)29-24(27-20-11-12-22(26)21(25)15-20)13-14-28-23-10-7-9-16(2)18(23)4/h7,9-15,17,19H,6,8H2,1-5H3/b14-13+,27-24?
ASQKPSQYUXHKOX-FZVZAPPZSA-N
CCCC(C)C(C)SC(\C=C\SC1=C(C)C(C)=CC=C1)=NC1=CC(Cl)=C(F)C=C1
C24H29ClFNS2
null
null
(2E)-N-(3-chloro-4-fluorophenyl)-3-[(2,3-dimethylphenyl)sulfanyl]-1-[(3-methylhexan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C24H46F2O2Si/c1-8-29(9-2,10-3)28-21-12-11-16-23(7)19(13-14-20(21)23)18(4)15-17-24(25,26)22(5,6)27/h18-21,27H,8-17H2,1-7H3/t18-,19-,20+,21+,23-/m1/s1
ASQOBSMYZWAPIC-UNRHHUQTSA-N
[H][C@@]1(CC[C@@]2([H])[C@H](CCC[C@]12C)O[Si](CC)(CC)CC)[C@H](C)CCC(F)(F)C(C)(C)O
C24H46F2O2Si
[H]C1(CCC2([H])C(CCCC12C)O[Si](CC)(CC)CC)C(C)CCC(F)(F)C(C)(C)O
null
(6R)-6-[(1R,3aR,4S,7aR)-7a-methyl-4-[(triethylsilyl)oxy]-octahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
null
null
null
InChI=1S/C22H25ClN2O6/c1-13-18(21(26)30-11-10-23)20(15-6-5-7-16(12-15)25(28)29)19(14(2)24-13)22(27)31-17-8-3-4-9-17/h5-7,12,17,20,24H,3-4,8-11H2,1-2H3
ASQODLAFLQHCAW-UHFFFAOYSA-N
CC1=C(C(C(=C(N1)C)C(=O)OC2CCCC2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCCl
C22H25ClN2O6
CC1=C(C(C(=C(N1)C)C(=O)OC2CCCC2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCCl
3-O-(2-chloroethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
3-(2-chloroethyl) 5-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0000346","CHEMONTID:0003890","CHEMONTID:0003626","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:0000470","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001026","CHEMONTID:000183...
{"ca":1,"us":3}
null
InChI=1S/C34H30N4O4/c1-3-28-27(18-38-25-13-14-26(38)20-41-19-25)30(22-7-5-4-6-8-22)34(23-11-9-21(16-35)10-12-23)33(28,39)31-29(42-34)15-24(17-36)37-32(31)40-2/h1,4-12,15,25-28,30,39H,13-14,18-20H2,2H3/t25?,26?,27-,28-,30+,33+,34-/m0/s1
ASQQNUZDCFGNFO-PJPHDXTMSA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](CN4C5CCC4COC5)[C@H](C#C)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=CC(=N1)C#N
C34H30N4O4
null
null
(2R,3R,4S,5S,6R)-6-(4-cyanophenyl)-3-ethynyl-2-hydroxy-12-methoxy-4-({3-oxa-8-azabicyclo[3.2.1]octan-8-yl}methyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-10-carbonitrile
null
null
null
InChI=1S/C21H13BrClF3N2O3/c1-9-19(29)17(20(30)28(2)27-9)16-14-7-10(22)3-5-12(14)18(23)13-6-4-11(8-15(13)16)31-21(24,25)26/h3-8,29H,1-2H3
ASQRRAFUABCVHP-UHFFFAOYSA-N
CN1N=C(C)C(O)=C(C1=O)C1=C2C=C(Br)C=CC2=C(Cl)C2=C1C=C(OC(F)(F)F)C=C2
C21H13BrClF3N2O3
null
null
4-[2-bromo-10-chloro-7-(trifluoromethoxy)anthracen-9-yl]-5-hydroxy-2,6-dimethyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C18H15F5N4O3S/c1-2-31(28,29)16-14(10-27(26-16)12-5-7-24-8-6-12)15-4-3-13(9-25-15)30-11-17(19,20)18(21,22)23/h3-10H,2,11H2,1H3
ASQRYZXDTQUEHZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=NN(C=C1C1=CC=C(OCC(F)(F)C(F)(F)F)C=N1)C1=CC=NC=C1
C18H15F5N4O3S
null
null
2-[3-(ethanesulfonyl)-1-(pyridin-4-yl)-1H-pyrazol-4-yl]-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
null
null
null
InChI=1S/C16H19NOSe.BrH/c1-11(2)10-14(17)16(18)19-15-9-5-7-12-6-3-4-8-13(12)15;/h3-9,11,14H,10,17H2,1-2H3;1H
ASQWIFLZNDMLEV-UHFFFAOYSA-N
Br.CC(C)CC(N)C(=O)[Se]C1=CC=CC2=C1C=CC=C2
C16H20BrNOSe
null
null
2-amino-4-methyl-1-(naphthalen-1-ylselanyl)pentan-1-one hydrobromide
null
null
null
InChI=1S/C20H24N2O2.Cu/c1-13-8-7-10-18(20(13)24)15(3)21-12-14(2)22-16(4)17-9-5-6-11-19(17)23;/h5-11,14,23-24H,12H2,1-4H3;/q;+2/p-2
ASRBHUSRIUCBDA-UHFFFAOYSA-L
CC1C[N]2=C(C)C3=CC=CC(C)=C3[O-][Cu++]22[O-]C3=CC=CC=C3C(C)=[N]12
C20H22CuN2O2
null
null
null
null
null
null
InChI=1S/C17H27N3O4Si/c1-11-9-20(16(22)19-15(11)21)14-7-12(8-18)13(24-14)10-23-25(5,6)17(2,3)4/h9,12-14H,7,10H2,1-6H3,(H,19,21,22)/t12-,13+,14+/m0/s1
ASRCITJDRZNWOT-BFHYXJOUSA-N
CC1=CN([C@H]2C[C@@H](C#N)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C(=O)NC1=O
C17H27N3O4Si
CC1=CN(C2CC(C#N)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)NC1=O
(2S,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carbonitrile
(2S,3S,5R)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolane-3-carbonitrile
null
null
null
InChI=1S/C18H25N5O/c1-10-6-11(2)14-9-13(8-12(14)7-10)20-17-22-15(18(3,4)24-5)21-16(19)23-17/h6-7,13H,8-9H2,1-5H3,(H3,19,20,21,22,23)
ASRKIAXPTZRBRV-UHFFFAOYSA-N
COC(C)(C)C1=NC(NC2CC3=CC(C)=CC(C)=C3C2)=NC(N)=N1
C18H25N5O
null
null
N2-(4,6-dimethyl-2,3-dihydro-1H-inden-2-yl)-6-(2-methoxypropan-2-yl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C34H59N11O12/c1-16(2)14-22(29(52)42-21(33(56)57)10-11-25(48)49)43-31(54)26(19(5)46)44-28(51)18(4)40-24(47)15-39-27(50)17(3)41-30(53)23-9-7-13-45(23)32(55)20(35)8-6-12-38-34(36)37/h16-23,26,46H,6-15,35H2,1-5H3,(H,39,50)(H,40,47)(H,41,53)(H,42,52)(H,43,54)(H,44,51)(H,48,49)(H,56,57)(H4,36,37,38)/t17-,18-,19+,20-...
ASRQLZQDPDBPNE-NCNMCPCJSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C34H59N11O12
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}propanamido]acetamido}propanamido]-3-hydroxybutanamido]-4-methylpentanamido]pentanedioic acid
null
null
null
InChI=1S/C22H18BrFN2O2/c1-3-12-7-5-8-13-15(12)11-16-14(9-6-10-17(16)24)18(13)19-20(27)21(23)25-26(4-2)22(19)28/h5-11,27H,3-4H2,1-2H3
ASRRUGJJIJFYPW-UHFFFAOYSA-N
CCN1N=C(Br)C(O)=C(C1=O)C1=C2C=CC=C(F)C2=CC2=C1C=CC=C2CC
C22H18BrFN2O2
null
null
6-bromo-2-ethyl-4-(4-ethyl-5-fluoroanthracen-9-yl)-5-hydroxy-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C19H23N5O5/c20-11-17-13-23(19(25)29-17)15-3-1-14(2-4-15)22-9-7-21(8-10-22)12-16-5-6-18(28-16)24(26)27/h1-6,17H,7-13,20H2/t17-/m0/s1
ASRSBDLPYINICP-KRWDZBQOSA-N
NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCN(CC2=CC=C(O2)[N](=O)=O)CC1
C19H23N5O5
null
null
(5S)-5-(aminomethyl)-3-(4-{4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl}phenyl)-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C48H42N4O4/c1-47(29-13-7-5-8-14-29)39-25-21-33(49-39)43(31-17-11-19-37(55-3)45(31)53)35-23-27-41(51-35)48(2,30-15-9-6-10-16-30)42-28-24-36(52-42)44(34-22-26-40(47)50-34)32-18-12-20-38(56-4)46(32)54/h5-28,39,41,49,52-54H,1-4H3/b43-33-,44-34-
ASRSGVMEPGAFFK-UWHCJZMVSA-N
COC1=CC=CC(=C1O)C1=C2\C=CC(=N2)C(C)(C2N\C(C=C2)=C(/C2=NC(C=C2)C(C)(C2=CC=C\1N2)C1=CC=CC=C1)C1=C(O)C(OC)=CC=C1)C1=CC=CC=C1
C48H42N4O4
COC1=CC=CC(=C1O)C1=C2C=CC(=N2)C(C)(C2NC(C=C2)=C(C2=NC(C=C2)C(C)(C2=CC=C1N2)C1=CC=CC=C1)C1=C(O)C(OC)=CC=C1)C1=CC=CC=C1
null
2-[(1Z,12Z)-12-(2-hydroxy-3-methoxyphenyl)-7,17-dimethyl-7,17-diphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,9,11(23),12,14,18(21),19-nonaen-2-yl]-6-methoxyphenol
null
null
null
InChI=1S/C30H24F7N3O6S/c31-21-8-11-23(12-9-21)47(43,44)40-22(15-25-38-39-26(46-25)16-27(41)45-17-18-4-2-1-3-5-18)10-6-19-14-20(7-13-24(19)40)28(42,29(32,33)34)30(35,36)37/h1-5,7-9,11-14,22,42H,6,10,15-17H2/t22-/m0/s1
ASRSSNZXTVVSLU-QFIPXVFZSA-N
OC(C1=CC=C2N([C@H](CC3=NN=C(CC(=O)OCC4=CC=CC=C4)O3)CCC2=C1)[S](=O)(=O)C1=CC=C(F)C=C1)(C(F)(F)F)C(F)(F)F
C30H24F7N3O6S
OC(C1=CC=C2N(C(CC3=NN=C(CC(=O)OCC4=CC=CC=C4)O3)CCC2=C1)S(=O)(=O)C1=CC=C(F)C=C1)(C(F)(F)F)C(F)(F)F
benzyl 2-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetate
benzyl 2-(5-{[(2S)-1-(4-fluorobenzenesulfonyl)-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4-tetrahydroquinolin-2-yl]methyl}-1,3,4-oxadiazol-2-yl)acetate
null
{"jp":1,"wo":1,"cn":1,"us":1}
null
InChI=1S/C20H16Cl3F3O4/c1-28-10-13(19(27)29-2)12-8-18(17(23)9-16(12)22)30-6-5-11-3-4-15(21)14(7-11)20(24,25)26/h3-4,7-10H,5-6H2,1-2H3/b13-10+
ASRWEZXTPJOEAA-JLHYYAGUSA-N
CO\C=C(\C(=O)OC)C1=CC(OCCC2=CC(=C(Cl)C=C2)C(F)(F)F)=C(Cl)C=C1Cl
C20H16Cl3F3O4
null
null
methyl (2E)-2-(2,4-dichloro-5-{2-[4-chloro-3-(trifluoromethyl)phenyl]ethoxy}phenyl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/2C20H21F2N2.C6H5NO2.Ir/c2*1-2-3-4-5-8-13-23-15-24(20-10-7-6-9-19(20)23)18-12-11-16(21)14-17(18)22;8-6(9)5-3-1-2-4-7-5;/h2*6-7,9-11,14H,2-5,8,13H2,1H3;1-4H,(H,8,9);/q2*-3;;+7/p-1
ASRZTVIFRKJMQL-UHFFFAOYSA-M
CCCCCCCN1C2=CC=CC=C2N2C3=C(F)C=C(F)C=[C-]3[Ir+7]34([O-]C(=O)C5=CC=CC=[N]35)(=[C--]3N(CCCCCCC)C5=CC=CC=C5N3C3=C(F)C=C(F)C=[C-]43)=[C--]12
C46H46F4IrN5O2
null
null
3',3'',5',5''-tetrafluoro-10',10''-diheptyl-3-oxo-2,3-dihydrospiro[1λ³-oxa-3λ⁵-aza-2-iridacyclopenta[3,4-a]pyridine-1,8':10,8''-bis([1,10]diaza-[8]iridatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane)]-1(9'),1(9''),2',2'',4',4'',6',6'',11',11'',13',13'',15',15''-tetradecaene-1,1,1,1,1,1,1-heptakis(ylium)-2-ide-7',7'',9',9',9''...
null
null
null
InChI=1S/C22H30N2O5S2/c1-21(2,3)29-20(25)24-12-10-22(4,11-13-24)19-23-16(15-30-19)14-28-17-6-8-18(9-7-17)31(5,26)27/h6-9,15H,10-14H2,1-5H3
ASSCEPJMGNTZTM-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(C)(CC1)C1=NC(COC2=CC=C(C=C2)[S](C)(=O)=O)=CS1
C22H30N2O5S2
CC1(CCN(CC1)C(=O)OC(C)(C)C)C2=NC(=CS2)COC3=CC=C(C=C3)S(=O)(=O)C
tert-butyl 4-methyl-4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
tert-butyl 4-{4-[(4-methanesulfonylphenoxy)methyl]-1,3-thiazol-2-yl}-4-methylpiperidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0002634","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"jp":4,"wo":3,"cn":3,"ep":4,"ca":1,"us":12}
null
InChI=1S/C54H81N11O14S/c1-29(2)25-38(51(75)64-45(31(5)66)54(78)79)62-52(76)42-13-10-23-65(42)53(77)41(26-30(3)4)63-50(74)39(27-32-11-8-7-9-12-32)61-48(72)37(22-24-80-6)59-49(73)40(28-33-14-16-34(67)17-15-33)60-47(71)36(19-21-44(57)69)58-46(70)35(55)18-20-43(56)68/h7-9,11-12,14-17,29-31,35-42,45,66-67H,10,13,18-28,55H2,...
ASSCGXCYPYNHGN-WAFUGYFXSA-N
[H]N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C54H81N11O14S
null
null
(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C22H16ClFN2O2/c23-20-14-26-11-10-16(20)18(12-22(27)28-15-6-2-1-3-7-15)19(13-25)17-8-4-5-9-21(17)24/h1-11,14,18-19H,12H2/t18-,19-/m1/s1
ASSCVQSUCMTBFF-RTBURBONSA-N
FC1=C(C=CC=C1)[C@@H](C#N)[C@H](CC(=O)OC1=CC=CC=C1)C1=CC=NC=C1Cl
C22H16ClFN2O2
null
null
phenyl (3S,4S)-3-(3-chloropyridin-4-yl)-4-cyano-4-(2-fluorophenyl)butanoate
null
null
null
InChI=1S/C17H18ClFN2O4/c1-24-17(23)13(11-22)7-12-8-15(3-4-16(12)18)25-6-2-5-21-10-14(19)9-20-21/h3-4,8-11,22H,2,5-7H2,1H3
ASSCXPCMVIXAJS-UHFFFAOYSA-N
COC(=O)C(CC1=CC(OCCCN2C=C(F)C=N2)=CC=C1Cl)=CO
C17H18ClFN2O4
null
null
methyl 2-({2-chloro-5-[3-(4-fluoro-1H-pyrazol-1-yl)propoxy]phenyl}methyl)-3-hydroxyprop-2-enoate
null
null
null
InChI=1S/C17H17Cl2NO4/c1-10(9-21)24-17-5-11(3-4-16(17)23-2)15(22)6-12-13(18)7-20-8-14(12)19/h3-5,7-8,10,21H,6,9H2,1-2H3
ASSHSCIBISXYQQ-UHFFFAOYSA-N
CC(CO)OC1=C(C=CC(=C1)C(=O)CC2=C(C=NC=C2Cl)Cl)OC
C17H17Cl2NO4
CC(CO)OC1=C(C=CC(=C1)C(=O)CC2=C(C=NC=C2Cl)Cl)OC
2-(3,5-dichloropyridin-4-yl)-1-[3-(1-hydroxypropan-2-yloxy)-4-methoxyphenyl]ethanone
2-(3,5-dichloropyridin-4-yl)-1-{3-[(1-hydroxypropan-2-yl)oxy]-4-methoxyphenyl}ethan-1-one
{"alternativeParents":["CHEMONTID:0003971","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000286","CHEMONTID:0001516","CHEMONTID:0000278","CHEMONTID:000455...
{"wo":1}
null
InChI=1S/C8H7ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h1-5H,6H2
ASSIBPWXBDEJKL-UHFFFAOYSA-N
ClC1=C(OCC=O)C=CC=C1
C8H7ClO2
C1=CC=C(C(=C1)OCC=O)Cl
2-(2-chlorophenoxy)acetaldehyde
2-(2-chlorophenoxy)acetaldehyde
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"ep":1,"gb":3,"us":2,"wo":1}
null
InChI=1S/C20H18ClF3N8O2S/c1-11-4-3-5-15(32-19(33)31(2)29-30-32)13(11)10-35-18(34-20(22,23)24)28-27-16(12-6-7-12)17-14(21)8-9-25-26-17/h3-5,8-9,12H,6-7,10H2,1-2H3
ASSINEDKTOMSMN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OC(F)(F)F)=NN=C(C2CC2)C2=C(Cl)C=CN=N2)C(C)=CC=C1
C20H18ClF3N8O2S
null
null
1-(2-{[({2-[(4-chloropyridazin-3-yl)(cyclopropyl)methylidene]hydrazin-1-ylidene}(trifluoromethoxy)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null