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chemical-structure

Dataset card Data Studio Files
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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/C18H22F7N3O4S/c1-4-12(11-6-7-13(27-10-11)28(30)31)15(5-2,14(29)26-3)33(32)9-8-16(19,20)17(21,22)18(23,24)25/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,26,29)
ABNQNRBWFOYTQW-UHFFFAOYSA-N
CCC(C1=CN=C(C=C1)[N](=O)=O)C(CC)(C(=O)NC)[S](=O)CCC(F)(F)C(F)(F)C(F)(F)F
C18H22F7N3O4S
null
null
2-ethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-N-methyl-3-(6-nitropyridin-3-yl)pentanamide
null
null
null
InChI=1S/C13H13N.ClH/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;/h1-2,5-6,9H,3-4,7-8H2;1H
ABNSIGJLKXGAMN-UHFFFAOYSA-N
Cl.C1CCC2=C3C=CC=CC3=CN=C2C1
C13H14ClN
null
null
1,2,3,4-tetrahydrophenanthridine hydrochloride
null
null
null
InChI=1S/2C18H15P.C11H9NO3.Cu/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-2-3-7-4-5-8(11(14)15)10(13)9(7)12-6;/h2*1-15H;2-5,13H,1H3,(H,14,15);/q;;;+1/p-1
ABNTWWVBSCRKTP-UHFFFAOYSA-M
[H+].CC1=[N]2C3=C([O-][Cu+]2([P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=CC=C3C=C1)C([O-])=O |c:3,11,13,18,20,25,27,33,35,40,42,47,49,52,54,57,t:1,9,16,23,31,38,45,(8.58,,;7.98,14.3,;9.43,14.82,;10.61,13.81,;12.02,14.36,;13.07,13.28,;12.28,11.94,;10.78,12.26,;4.62,12.26,;3.08,12...
C47H38CuNO3P2
null
null
null
null
null
null
InChI=1S/C38H39N2O9P/c1-25-10-16-32(17-11-25)48-50(43)49-33-22-35(40-23-26(2)36(41)39-37(40)42)47-34(33)24-46-38(27-8-6-5-7-9-27,28-12-18-30(44-3)19-13-28)29-14-20-31(45-4)21-15-29/h5-21,23,33-35,50H,22,24H2,1-4H3,(H,39,41,42)/t33-,34+,35+/m0/s1
ABNXBLNCPYKHCF-BMPTZRATSA-N
COC1=CC=C(C=C1)C(OC[C@H]1O[C@H](C[C@@H]1O[PH](=O)OC1=CC=C(C)C=C1)N1C=C(C)C(=O)NC1=O)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
C38H39N2O9P
COC1=CC=C(C=C1)C(OCC1OC(CC1OP(=O)OC1=CC=C(C)C=C1)N1C=C(C)C(=O)NC1=O)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-methylphenoxy)phosphonoyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
(2R,3S,5R)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl 4-methylphenyl phosphonate
null
null
null
InChI=1S/C22H22N4/c1-15-9-10-16(2)20(11-15)25-22-19(13-23)17(3)12-21(26-22)24-14-18-7-5-4-6-8-18/h4-12H,14H2,1-3H3,(H2,24,25,26)
ABNYJZZRUMJTTJ-UHFFFAOYSA-N
CC1=CC(NC2=C(C#N)C(C)=CC(NCC3=CC=CC=C3)=N2)=C(C)C=C1
C22H22N4
null
null
6-(benzylamino)-2-[(2,5-dimethylphenyl)amino]-4-methylpyridine-3-carbonitrile
null
null
null
InChI=1S/C17H12O/c1-10-13-8-4-6-12-9-11-5-2-3-7-14(11)16(15(12)13)17(10)18/h2-10H,1H3
ABODDVSZUQCQOM-UHFFFAOYSA-N
CC1C2=CC=CC3=CC4=CC=CC=C4C(=C32)C1=O
C17H12O
CC1C2=CC=CC3=CC4=CC=CC=C4C(=C32)C1=O
2-methyl-2H-aceanthrylen-1-one
2-methyl-1,2-dihydroaceanthrylen-1-one
null
null
null
InChI=1S/C12H14ClF4N3OS/c1-12(2)3-8(19-21-12)22-5-6-9(11(16)17)20(4-7(14)15)18-10(6)13/h7,11H,3-5H2,1-2H3
ABOINNCGQSFQSV-UHFFFAOYSA-N
CC1(CC(=NO1)SCC2=C(N(N=C2Cl)CC(F)F)C(F)F)C
C12H14ClF4N3OS
CC1(CC(=NO1)SCC2=C(N(N=C2Cl)CC(F)F)C(F)F)C
3-[[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
3-({[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)-1H-pyrazol-4-yl]methyl}sulfanyl)-5,5-dimethyl-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C27H36ClF3N8O7S/c1-25(2,3)46-24(43)35-26(4,5)22(41)44-21(20(40)38(8)37(6)7)45-23(42)34-18-16(13-9-10-13)19(47-32)36-39(18)17-15(28)11-14(12-33-17)27(29,30)31/h11-13,21H,9-10,32H2,1-8H3,(H,34,42)(H,35,43)
ABOJOMIVRUTVCO-UHFFFAOYSA-N
CN(C)N(C)C(=O)C(OC(=O)NC1=C(C2CC2)C(SN)=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)OC(=O)C(C)(C)NC(=O)OC(C)(C)C
C27H36ClF3N8O7S
null
null
({[3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclopropyl-1H-pyrazol-5-yl]carbamoyl}oxy)(N,N',N'-trimethylhydrazinecarbonyl)methyl 2-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoate
null
null
null
InChI=1S/C18H10F6IN7O2S/c19-17(20,21)6-34-30-13(26)8-4-27-16-29-14(12(25)31(16)5-8)32-7-28-11-9(15(32)33)2-1-3-10(11)35-18(22,23)24/h1-5,7H,6H2,(H2,26,30)
ABONATSXHDLKDE-UHFFFAOYSA-N
FC(F)(F)CONC(=N)C1=CN2C(I)=C(N=C2N=C1)N1C=NC2=C(SC(F)(F)F)C=CC=C2C1=O
C18H10F6IN7O2S
FC(F)(F)CONC(=N)C1=CN2C(I)=C(N=C2N=C1)N1C=NC2=C(SC(F)(F)F)C=CC=C2C1=O
null
3-iodo-2-{4-oxo-8-[(trifluoromethyl)sulfanyl]-3,4-dihydroquinazolin-3-yl}-N-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyrimidine-6-carboximidamide
null
null
null
InChI=1S/C23H23ClF2N2/c1-4-22(2,3)17-10-8-16(9-11-17)13-23(25,26)21-18(14-27-15-19(21)24)20-7-5-6-12-28-20/h5-12,14-15H,4,13H2,1-3H3
ABORDAVTYXZAGT-UHFFFAOYSA-N
CCC(C)(C)C1=CC=C(CC(F)(F)C2=C(Cl)C=NC=C2C2=CC=CC=N2)C=C1
C23H23ClF2N2
null
null
5'-chloro-4'-{1,1-difluoro-2-[4-(2-methylbutan-2-yl)phenyl]ethyl}-2,3'-bipyridine
null
null
null
InChI=1S/C16H17F3N2O3Si/c1-25(2,3)24-16(23)8-6-21(7-4-5-7)14-9(15(8)22)13(20)11(18)10(17)12(14)19/h6-7H,4-5,20H2,1-3H3
ABORDPYBWVQROR-UHFFFAOYSA-N
C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(F)C(F)=C(F)C(N)=C2C1=O
C16H17F3N2O3Si
null
null
trimethylsilyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
null
null
null
InChI=1S/C11H14N2O.C6H3N3O7/c1-2-5-10(6-3-1)9-13-11-12-7-4-8-14-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-3,5-6H,4,7-9H2,(H,12,13);1-2,10H
ABOUJGNCTLGVNI-UHFFFAOYSA-N
C(NC1=NCCCO1)C1=CC=CC=C1.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C17H17N5O8
null
null
2,4,6-trinitrophenol; N-benzyl-5,6-dihydro-4H-1,3-oxazin-2-amine
null
null
null
InChI=1S/C50H98N8O12Si4/c1-13-59-71(60-14-2,61-15-3)37-25-33-55(34-26-38-72(62-16-4,63-17-5)64-18-6)43-49-45-57(53-51-49)41-47-29-31-48(32-30-47)42-58-46-50(52-54-58)44-56(35-27-39-73(65-19-7,66-20-8)67-21-9)36-28-40-74(68-22-10,69-23-11)70-24-12/h29-32,45-46H,13-28,33-44H2,1-12H3
ABOUTGWUULWJHH-UHFFFAOYSA-N
CCO[Si](CCCN(CCC[Si](OCC)(OCC)OCC)CC1=CN(CC2=CC=C(CN3C=C(CN(CCC[Si](OCC)(OCC)OCC)CCC[Si](OCC)(OCC)OCC)N=N3)C=C2)N=N1)(OCC)OCC
C50H98N8O12Si4
CCO[Si](CCCN(CCC[Si](OCC)(OCC)OCC)CC1=CN(CC2=CC=C(CN3C=C(CN(CCC[Si](OCC)(OCC)OCC)CCC[Si](OCC)(OCC)OCC)N=N3)C=C2)N=N1)(OCC)OCC
null
4-[(4,4,12,12-tetraethoxy-3,13-dioxa-8-aza-4,12-disilapentadecan-8-yl)methyl]-1-{[4-({4-[(4,4,12,12-tetraethoxy-3,13-dioxa-8-aza-4,12-disilapentadecan-8-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methyl}-1H-1,2,3-triazole
null
null
null
InChI=1S/C23H16BrF3N4O2/c24-18-11-10-17-19-22(13-33-20(17)29-18,14-4-2-1-3-5-14)12-31(30-19)21(32)28-16-8-6-15(7-9-16)23(25,26)27/h1-11H,12-13H2,(H,28,32)
ABPAPKIGVDEFJR-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(NC(=O)N2CC3(COC4=NC(Br)=CC=C4C3=N2)C2=CC=CC=C2)C=C1
C23H16BrF3N4O2
null
null
11-bromo-6-phenyl-N-[4-(trifluoromethyl)phenyl]-8-oxa-3,4,10-triazatricyclo[7.4.0.0²,⁶]trideca-1(13),2,9,11-tetraene-4-carboxamide
null
null
null
InChI=1S/C10H8N2O2S2/c13-8(14)6-15-10-9(11-12-16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
ABPFBFBLEXJGSV-UHFFFAOYSA-N
OC(=O)CSC1=C(N=NS1)C1=CC=CC=C1
C10H8N2O2S2
null
null
2-[(4-phenyl-1,2,3-thiadiazol-5-yl)sulfanyl]acetic acid
null
null
null
InChI=1S/C17H21ClN2O3S2/c1-11(2)6-7-25-17(24-5)20-13-8-15(19-10-12(13)3)23-14(9-18)16(21)22-4/h6,8-10H,7H2,1-5H3
ABPFHAPOLNRRCA-UHFFFAOYSA-N
COC(=O)C(OC1=CC(N=C(SC)SCC=C(C)C)=C(C)C=N1)=CCl
C17H21ClN2O3S2
null
null
methyl 3-chloro-2-{[5-methyl-4-({[(3-methylbut-2-en-1-yl)sulfanyl](methylsulfanyl)methylidene}amino)pyridin-2-yl]oxy}prop-2-enoate
null
null
null
InChI=1S/C31H35FN4O6S/c1-5-36(28(37)21-12-8-7-9-13-21)20-31(29(38)34-25-14-10-11-15-26(25)43(4,40)41)24(19-35(3)30(31)39)22-16-23(18-32)33-27(17-22)42-6-2/h7-17,24H,5-6,18-20H2,1-4H3,(H,34,38)
ABPHANXKBREDLF-UHFFFAOYSA-N
CCOC1=CC(=CC(CF)=N1)C1CN(C)C(=O)C1(CN(CC)C(=O)C1=CC=CC=C1)C(=O)NC1=C(C=CC=C1)[S](C)(=O)=O
C31H35FN4O6S
null
null
4-[2-ethoxy-6-(fluoromethyl)pyridin-4-yl]-3-[(N-ethyl-1-phenylformamido)methyl]-N-(2-methanesulfonylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C27H31F2N5O/c1-2-34-25(9-11-30-34)31-26(35)32-27(15-21-5-3-4-6-22(21)16-27)18-33-12-10-19(17-33)13-20-7-8-23(28)14-24(20)29/h3-9,11,14,19H,2,10,12-13,15-18H2,1H3,(H2,31,32,35)
ABPHRARYSCDIPP-UHFFFAOYSA-N
CCN1N=CC=C1NC(=O)NC1(CN2CCC(CC3=C(F)C=C(F)C=C3)C2)CC2=CC=CC=C2C1
C27H31F2N5O
null
null
1-[2-({3-[(2,4-difluorophenyl)methyl]pyrrolidin-1-yl}methyl)-2,3-dihydro-1H-inden-2-yl]-3-(1-ethyl-1H-pyrazol-5-yl)urea
null
null
null
InChI=1S/C25H19ClFN3O2/c1-16-9-21(25(27)30-14-16)22(13-29)20(18-7-8-23(26)19(10-18)12-28)11-24(31)32-15-17-5-3-2-4-6-17/h2-10,14,20,22H,11,15H2,1H3/t20-,22-/m0/s1
ABPNYUWIEYJRMX-UNMCSNQZSA-N
CC1=CC([C@@H](C#N)[C@@H](CC(=O)OCC2=CC=CC=C2)C2=CC(C#N)=C(Cl)C=C2)=C(F)N=C1
C25H19ClFN3O2
null
null
benzyl (3R,4S)-3-(4-chloro-3-cyanophenyl)-4-cyano-4-(2-fluoro-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C18H20ClFN4O2/c1-26-13-8-15(20)17(22-9-13)14-10-21-7-6-16(14)24-18(25)23-12-4-2-11(19)3-5-12/h2-5,8-9,14,16,21H,6-7,10H2,1H3,(H2,23,24,25)/t14-,16-/m1/s1
ABPUWPLARNPRKT-VTLFJGNJSA-N
COC1=CC(F)=C(N=C1)[C@@H]1CNCC[C@H]1NC(=O)NC1=CC=C(Cl)C=C1
C18H20ClFN4O2
null
null
1-(4-chlorophenyl)-3-[(3R,4R)-3-(3-fluoro-5-methoxypyridin-2-yl)piperidin-4-yl]urea
null
null
null
InChI=1S/C10H9NO6S2.Na/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);
ABPYYYVZWBYEAE-UHFFFAOYSA-N
[Na].NC1=CC=C(C2=C1C(=CC=C2)[S](O)(=O)=O)[S](O)(=O)=O
C10H9NNaO6S2
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)N)S(=O)(=O)O.[Na]
4-aminonaphthalene-1,5-disulfonic acid;sodium
4-aminonaphthalene-1,5-disulfonic acid sodium
{"alternativeparents":["CHEMONTID:0003598","CHEMONTID:0003075","CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0004099","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000023","directparent":"CHEMONTID:0003600","intermediatenodes":["CHEMONTID:0003310"],"kingdom":"CHEMONTID:0000000","...
{"us":1}
null
InChI=1S/C24H25Cl2N3O4/c1-7-29-22(30)19(21(17(11-27)28-29)33-23(31)24(3,4)5)18-15-9-13(32-6)10-16(25)14(15)8-12(2)20(18)26/h9-10,12H,7-8H2,1-6H3
ABQAACLQVLNWGK-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(Cl)C(C)CC2=C(Cl)C=C(OC)C=C12
C24H25Cl2N3O4
CCN1N=C(C#N)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(Cl)C(C)CC2=C(Cl)C=C(OC)C=C12
null
3-cyano-5-(2,5-dichloro-7-methoxy-3-methyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C20H23F3N2OS/c1-19(2)17(12-6-8-25(19)9-7-12)24-18(26)15-10-13-4-3-5-14(16(13)27-15)11-20(21,22)23/h3-5,10,12,17H,6-9,11H2,1-2H3,(H,24,26)/t17-/m1/s1
ABQBCLMQPXYHDS-QGZVFWFLSA-N
CC1([C@@H](C2CCN1CC2)NC(=O)C3=CC4=C(S3)C(=CC=C4)CC(F)(F)F)C
C20H23F3N2OS
CC1(C(C2CCN1CC2)NC(=O)C3=CC4=C(S3)C(=CC=C4)CC(F)(F)F)C
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
null
null
null
InChI=1S/C37H49F2N3O4/c1-24(2)33(42-35(44)46-37(6,7)8)18-17-32(41-34(43)45-36(3,4)5)23-40-22-25-19-28(26-9-13-30(38)14-10-26)21-29(20-25)27-11-15-31(39)16-12-27/h9-16,19-21,24,32-33,40H,17-18,22-23H2,1-8H3,(H,41,43)(H,42,44)/t32-,33?/m0/s1
ABQFJEDKYMPLCZ-JEFWXSHNSA-N
CC(C)C(CC[C@@H](CNCC1=CC(=CC(=C1)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
C37H49F2N3O4
CC(C)C(CCC(CNCC1=CC(=CC(=C1)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
tert-butyl N-[(2S)-1-[[3,5-bis(4-fluorophenyl)phenyl]methylamino]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
tert-butyl N-[(2S)-5-{[(tert-butoxy)carbonyl]amino}-1-({[4'-fluoro-5-(4-fluorophenyl)-[1,1'-biphenyl]-3-yl]methyl}amino)-6-methylheptan-2-yl]carbamate
null
null
null
InChI=1S/C28H21ClF6N2O2/c1-3-19-22(16-7-5-4-6-8-16)27(17-9-11-18(12-10-17)28(33,34)35)26(38,24(19)37(2)15-25(30,31)32)23-20(29)13-36-14-21(23)39-27/h1,4-14,19,22,24,38H,15H2,2H3/t19-,22-,24+,26+,27+/m1/s1
ABQIQRULUZGFLD-NPZJPVBQSA-N
CN(CC(F)(F)F)[C@H]1[C@H](C#C)[C@@H](C2=CC=CC=C2)[C@@]2(OC3=CN=CC(Cl)=C3[C@]12O)C1=CC=C(C=C1)C(F)(F)F
C28H21ClF6N2O2
null
null
(2S,3S,4S,5S,6R)-12-chloro-4-ethynyl-3-[methyl(2,2,2-trifluoroethyl)amino]-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C43H79N13O11S/c1-12-23(10)33(41(65)50-26(14-13-15-48-43(46)47)36(60)55-32(22(8)9)42(66)67)56-38(62)28(18-68)52-40(64)31(21(6)7)54-37(61)27(17-29(45)57)51-39(63)30(20(4)5)53-34(58)24(11)49-35(59)25(44)16-19(2)3/h19-28,30-33,68H,12-18,44H2,1-11H3,(H2,45,57)(H,49,59)(H,50,65)(H,51,63)(H,52,64)(H,53,58)(H,54,61)(H...
ABQIUDFUCDJGMG-QHKNUWIFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(O)=O
C43H79N13O11S
null
null
(2S)-2-[(2S)-2-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanamido]-3-methylbutanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C12H14FNO4S/c1-8-2-4-10(5-3-8)19(16,17)18-7-9-6-11(13)12(15)14-9/h2-5,9,11H,6-7H2,1H3,(H,14,15)/t9-,11?/m0/s1
ABQORYMWRIEMTE-FTNKSUMCSA-N
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CC(C(=O)N2)F
C12H14FNO4S
CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(C(=O)N2)F
[(2S)-4-fluoro-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
[(2S)-4-fluoro-5-oxopyrrolidin-2-yl]methyl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C17H36O2Si2/c1-17(2,3)21(7,8)18-14-10-12-15-11-9-13-16(15)19-20(4,5)6/h13,15H,9-12,14H2,1-8H3/t15-/m0/s1
ABQOUKPRDIBZGV-HNNXBMFYSA-N
CC(C)(C)[Si](C)(C)OCCC[C@@H]1CCC=C1O[Si](C)(C)C
C17H36O2Si2
CC(C)(C)[Si](C)(C)OCCCC1CCC=C1O[Si](C)(C)C
null
{[(5S)-5-{3-[(tert-butyldimethylsilyl)oxy]propyl}cyclopent-1-en-1-yl]oxy}trimethylsilane
null
null
null
InChI=1S/C35H27NO8S2/c1-43-31-14-8-6-12-29(31)33(36-44-35(38)26-10-4-3-5-11-26)24-16-20-27(21-17-24)46(41,42)28-22-18-25(19-23-28)34(37)30-13-7-9-15-32(30)45(2,39)40/h3-23H,1-2H3
ABQPDGSTZNOZIF-UHFFFAOYSA-N
COC1=C(C=CC=C1)C(=NOC(=O)C1=CC=CC=C1)C1=CC=C(C=C1)[S](=O)(=O)C1=CC=C(C=C1)C(=O)C1=C(C=CC=C1)[S](C)(=O)=O
C35H27NO8S2
COC1=C(C=CC=C1)C(=NOC(=O)C1=CC=CC=C1)C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)C(=O)C1=C(C=CC=C1)S(C)(=O)=O
null
({4-[4-(2-methanesulfonylbenzoyl)benzenesulfonyl]phenyl}(2-methoxyphenyl)methylidene)amino benzoate
null
null
null
InChI=1S/C13H4Cl4O2/c14-5-1-7-12(18)6-3-8(15)9(16)4-11(6)19-13(7)10(17)2-5/h1-4H
ABQRKZIUUZEHND-UHFFFAOYSA-N
ClC1=CC(Cl)=C2OC3=CC(Cl)=C(Cl)C=C3C(=O)C2=C1
C13H4Cl4O2
null
null
2,3,5,7-tetrachloro-9H-xanthen-9-one
null
null
null
InChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)26-12-10-25(11-13-26)18-5-7-19(8-6-18)27-16-24-20-9-4-17(15-28)14-21(20)27/h4-9,14-16H,10-13H2,1-3H3
ABQUTKXXMMKUCM-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(C=C1)N1C=NC2=CC=C(C=O)C=C12
C23H26N4O3
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)N3C=NC4=C3C=C(C=C4)C=O
tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate
tert-butyl 4-[4-(6-formyl-1H-1,3-benzodiazol-1-yl)phenyl]piperazine-1-carboxylate
{"alternativeParents":["CHEMONTID:0001984","CHEMONTID:0003359","CHEMONTID:0002327","CHEMONTID:0002410","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003213","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000330","...
{"wo":1}
null
InChI=1S/C12H18N2O5/c15-6-9(11(18)12(19)10(17)7-16)14-13-8-4-2-1-3-5-8/h1-5,10-13,15-19H,6-7H2/t10-,11+,12+/m0/s1
ABQWRFUOPMDQIQ-QJPTWQEYSA-N
OC[C@H](O)[C@@H](O)[C@H](O)C(CO)=NNC1=CC=CC=C1
C12H18N2O5
null
null
(2S,3S,4R)-5-(2-phenylhydrazin-1-ylidene)hexane-1,2,3,4,6-pentol
null
null
null
InChI=1S/C16H17NO3/c1-10(2)6-7-11-4-3-5-13-12(9-17-15(11)13)8-14(18)16(19)20/h3-6,9,17H,7-8H2,1-2H3,(H,19,20)
ABQWTXSJGCOAGV-UHFFFAOYSA-N
CC(=CCC1=C2C(=CC=C1)C(=CN2)CC(=O)C(=O)O)C
C16H17NO3
CC(=CCC1=C2C(=CC=C1)C(=CN2)CC(=O)C(=O)O)C
3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-oxopropanoic acid
3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-2-oxopropanoic acid
null
null
null
InChI=1S/C35H31N9O6/c36-17-20-4-1-5-21(16-20)23-18-37-31-30(23)32(39-19-38-31)43-14-12-42(13-15-43)28(47)9-3-8-26(45)40-24-7-2-6-22-29(24)35(50)44(34(22)49)25-10-11-27(46)41-33(25)48/h1-2,4-7,16,18-19,25H,3,8-15H2,(H,40,45)(H,37,38,39)(H,41,46,48)
ABQYIRMSMUIEPF-UHFFFAOYSA-N
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)CCCC(=O)N4CCN(CC4)C5=NC=NC6=C5C(=CN6)C7=CC=CC(=C7)C#N
C35H31N9O6
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)CCCC(=O)N4CCN(CC4)C5=NC=NC6=C5C(=CN6)C7=CC=CC(=C7)C#N
5-[4-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-5-oxopentanamide
5-{4-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl}-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-5-oxopentanamide
null
null
null
InChI=1S/C21H28O/c1-8-9-21(22)20-13-18(7)17(6)12-19(20)11-15(4)10-16(5)14(2)3/h8,12-13H,1,4,9-11H2,2-3,5-7H3
ABRAFDBPNCJZEK-UHFFFAOYSA-N
CC1=CC(=C(C=C1C)C(=O)CC=C)CC(=C)CC(=C(C)C)C
C21H28O
CC1=CC(=C(C=C1C)C(=O)CC=C)CC(=C)CC(=C(C)C)C
1-[2-(4,5-dimethyl-2-methylidenehex-4-enyl)-4,5-dimethylphenyl]but-3-en-1-one
1-[2-(4,5-dimethyl-2-methylidenehex-4-en-1-yl)-4,5-dimethylphenyl]but-3-en-1-one
null
null
null
InChI=1S/C19H17FN6O4S/c1-25-19(27)26(24-23-25)15-5-4-13(20)17(29-3)12(15)9-30-18-22-14(10-31-18)11-8-21-7-6-16(11)28-2/h4-8,10H,9H2,1-3H3
ABRAREUCSGZOQT-UHFFFAOYSA-N
COC1=CC=NC=C1C1=CSC(OCC2=C(C=CC(F)=C2OC)N2N=NN(C)C2=O)=N1
C19H17FN6O4S
null
null
1-[4-fluoro-3-methoxy-2-({[4-(4-methoxypyridin-3-yl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H15N2OS.BrH/c23-19(17-8-7-15-4-1-2-5-16(15)12-17)13-22-10-9-18(21-14-22)20-6-3-11-24-20;/h1-12,14H,13H2;1H/q+1;/p-1
ABRAYANBJFFBKS-UHFFFAOYSA-M
C1=CC=C2C=C(C=CC2=C1)C(=O)C[N+]3=CN=C(C=C3)C4=CC=CS4.[Br-]
C20H15BrN2OS
C1=CC=C2C=C(C=CC2=C1)C(=O)C[N+]3=CN=C(C=C3)C4=CC=CS4.[Br-]
1-naphthalen-2-yl-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone bromide
1-[2-(naphthalen-2-yl)-2-oxoethyl]-4-(thiophen-2-yl)pyrimidin-1-ium bromide
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0000075","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0003930","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C24H23F4N3O2/c1-29-22(32)15-9-8-14(11-18(15)26)12-31-13-16(21-17(25)5-4-6-19(21)31)23(33)30-20-7-2-3-10-24(20,27)28/h4-6,8-9,11,13,20H,2-3,7,10,12H2,1H3,(H,29,32)(H,30,33)
ABRFEIVLZSTIGP-UHFFFAOYSA-N
CNC(=O)C1=C(F)C=C(CN2C=C(C(=O)NC3CCCCC3(F)F)C3=C(F)C=CC=C23)C=C1
C24H23F4N3O2
CNC(=O)C1=C(C=C(C=C1)CN2C=C(C3=C2C=CC=C3F)C(=O)NC4CCCCC4(F)F)F
N-(2,2-difluorocyclohexyl)-4-fluoro-1-[[3-fluoro-4-(methylcarbamoyl)phenyl]methyl]indole-3-carboxamide
N-(2,2-difluorocyclohexyl)-4-fluoro-1-{[3-fluoro-4-(methylcarbamoyl)phenyl]methyl}-1H-indole-3-carboxamide
null
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C10H22Se2.10Cl.2Nb/c1-3-5-7-11-9-10-12-8-6-4-2;;;;;;;;;;;;/h3-10H2,1-2H3;;;;;;;;;;;;/q;10*-1;2*+5
ABRGMYNIIYFVJA-UHFFFAOYSA-N
CCCC[Se](CC[Se](CCCC)[Nb+5]([Cl-])([Cl-])([Cl-])([Cl-])[Cl-])[Nb+5]([Cl-])([Cl-])([Cl-])([Cl-])[Cl-]
C10H22Cl10Nb2Se2
null
null
null
null
null
null
InChI=1S/C58H77N11O12/c1-33(2)28-42(59)50(73)63-43(12-8-26-62-58(60)61)56(79)69-27-9-13-48(69)54(77)66-45(31-37-16-22-40(71)23-17-37)52(75)64-44(30-36-14-20-39(70)21-15-36)51(74)65-46(29-35-10-6-5-7-11-35)53(76)68-49(34(3)4)55(78)67-47(57(80)81)32-38-18-24-41(72)25-19-38/h5-7,10-11,14-25,33-34,42-49,70-72H,8-9,12-13,26...
ABRINVJBOLUBJB-XJIZABAQSA-N
[H]N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C58H77N11O12
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C18H14F4N4OS/c19-13-3-1-2-4-14(13)25-17(27)15-10(5-6-26-16(15)23-9-24-26)11-7-28-8-12(11)18(20,21)22/h1-4,7-10,15H,5-6H2,(H,25,27)
ABRMHJAVJLIWTH-UHFFFAOYSA-N
FC1=C(NC(=O)C2C(CCN3N=CN=C23)C2=CSC=C2C(F)(F)F)C=CC=C1
C18H14F4N4OS
null
null
N-(2-fluorophenyl)-7-[4-(trifluoromethyl)thiophen-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
null
null
null
InChI=1S/C10H5ClN4OS/c11-7-2-1-3-8(14-7)15-9(16)10-13-6(4-12)5-17-10/h1-3,5H,(H,14,15,16)
ABRRFTCRHVPJBC-UHFFFAOYSA-N
C1=CC(=NC(=C1)Cl)NC(=O)C2=NC(=CS2)C#N
C10H5ClN4OS
C1=CC(=NC(=C1)Cl)NC(=O)C2=NC(=CS2)C#N
N-(6-chloro-2-pyridinyl)-4-cyano-1,3-thiazole-2-carboxamide
N-(6-chloropyridin-2-yl)-4-cyano-1,3-thiazole-2-carboxamide
null
null
null
InChI=1S/C22H22F4N4O2/c23-12-6-1-2-7-13-31-29-19(14-16-8-4-3-5-9-16)18-11-10-17(15-27-18)20-28-21(32-30-20)22(24,25)26/h3-5,8-11,15H,1-2,6-7,12-14H2
ABRSNLPPBNCAJD-UHFFFAOYSA-N
FCCCCCCON=C(CC1=CC=CC=C1)C1=NC=C(C=C1)C1=NOC(=N1)C(F)(F)F
C22H22F4N4O2
null
null
[(6-fluorohexyl)oxy](2-phenyl-1-{5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl}ethylidene)amine
null
null
null
InChI=1S/C18H19BrF3N5O4S2/c1-4-6-26-10(14(28)25(3)9-18(20,21)22)7-23-12(15(26)29)13-16(33(30,31)5-2)27-8-11(19)32-17(27)24-13/h7-8H,4-6,9H2,1-3H3
ABRWVIDUVBSOEG-UHFFFAOYSA-N
CCCN1C(=O)C(=NC=C1C(=O)N(C)CC(F)(F)F)C1=C(N2C=C(Br)SC2=N1)[S](=O)(=O)CC
C18H19BrF3N5O4S2
null
null
5-[2-bromo-5-(ethanesulfonyl)imidazo[2,1-b][1,3]thiazol-6-yl]-N-methyl-6-oxo-1-propyl-N-(2,2,2-trifluoroethyl)-1,6-dihydropyrazine-2-carboxamide
null
null
null
InChI=1S/C16H11BrClFN2O2/c17-10-4-9(7-21-8-10)13(6-20)12(5-15(22)23)11-2-1-3-14(18)16(11)19/h1-4,7-8,12-13H,5H2,(H,22,23)/t12-,13+/m1/s1
ABSCQIMBTFLZRN-QWAQRTLVSA-N
OC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(Br)=C1)C1=C(F)C(Cl)=CC=C1
C16H11BrClFN2O2
null
null
(3S,4R)-4-(5-bromopyridin-3-yl)-3-(3-chloro-2-fluorophenyl)-4-cyanobutanoic acid
null
null
null
InChI=1S/C22H21F3N4O4/c1-22(2,3)33-21(32)27-7-6-14(11-27)29-19(30)15-8-12(23)10-26-18(15)28(20(29)31)13-4-5-16(24)17(25)9-13/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-/m0/s1
ABSCSWOEMVRDSC-AWEZNQCLSA-N
CC(C)(C)OC(=O)N1CC[C@@H](C1)N1C(=O)N(C2=CC(F)=C(F)C=C2)C2=NC=C(F)C=C2C1=O
C22H21F3N4O4
CC(C)(C)OC(=O)N1CCC(C1)N1C(=O)N(C2=CC(F)=C(F)C=C2)C2=NC=C(F)C=C2C1=O
tert-butyl (3S)-3-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyrrolidine-1-carboxylate
tert-butyl (3S)-3-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-3-yl]pyrrolidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0002416","CHEMONTID:0001100","CHEMONTID:0000291","CHEMONTID:0000089","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0003890","CHEMONTID:0000160","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C19H14ClF3N2O4S/c1-9(26)29-16-15(18(27)25(2)24-17(16)20)14-11-5-4-6-12(28-3)10(11)7-8-13(14)30-19(21,22)23/h4-8H,1-3H3
ABSCZNIJFKXWBK-UHFFFAOYSA-N
COC1=CC=CC2=C1C=CC(SC(F)(F)F)=C2C1=C(OC(C)=O)C(Cl)=NN(C)C1=O
C19H14ClF3N2O4S
null
null
3-chloro-5-{5-methoxy-2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C52H41N2.ClH/c1-38-34-47(50(42-20-9-3-10-21-42)43-22-11-4-12-23-43)52(48(35-38)51(44-24-13-5-14-25-44)45-26-15-6-16-27-45)53-36-46-28-17-29-49(54(46)37-53)41-32-30-40(31-33-41)39-18-7-2-8-19-39;/h2-37,50-51H,1H3;1H/q+1;/p-1
ABSDGLOFZSMNFM-UHFFFAOYSA-M
[Cl-].CC1=CC(C(C2=CC=CC=C2)C2=CC=CC=C2)=C(C(=C1)C(C1=CC=CC=C1)C1=CC=CC=C1)[N+]1=CN2C(=C1)C=CC=C2C1=CC=C(C=C1)C1=CC=CC=C1
C52H41ClN2
[Cl-].CC1=CC(C(C2=CC=CC=C2)C2=CC=CC=C2)=C(C(=C1)C(C1=CC=CC=C1)C1=CC=CC=C1)[N+]1=CN2C(=C1)C=CC=C2C1=CC=C(C=C1)C1=CC=CC=C1
null
5-{[1,1'-biphenyl]-4-yl}-2-[2,6-bis(diphenylmethyl)-4-methylphenyl]-2λ⁵-imidazo[1,5-a]pyridin-2-ylium chloride
null
null
null
InChI=1S/C23H22O6/c1-6-22(2,3)18-12(24)9-15-17(20(18)27)19(26)16-11-7-8-23(4,5)29-21(11)13(25)10-14(16)28-15/h6-10,24-25,27H,1H2,2-5H3
ABSJXNDYIGTGCH-UHFFFAOYSA-N
CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C(=C4O)C(C)(C)C=C)O)O)C
C23H22O6
CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C(=C4O)C(C)(C)C=C)O)O)C
5,9,11-trihydroxy-3,3-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-a]xanthen-12-one
6,8,12-trihydroxy-2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one
{"alternativeParents":["CHEMONTID:0003522","CHEMONTID:0000144","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003521","intermediateNodes":[...
null
null
InChI=1S/C43H70N12O12/c1-23(2)35(55-42(65)36(24(3)4)54-40(63)32(22-57)50-34(59)20-48-37(60)31(21-56)49-33(58)18-46)41(64)53-30(17-25-19-47-27-12-6-5-11-26(25)27)39(62)51-28(13-7-9-15-44)38(61)52-29(43(66)67)14-8-10-16-45/h5-6,11-12,19,23-24,28-32,35-36,47,56-57H,7-10,13-18,20-22,44-46H2,1-4H3,(H,48,60)(H,49,58)(H,50,59...
ABSKQSSRCWBPFS-ZFSDHPSQSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
C43H70N12O12
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]acetamido}-3-hydroxypropanamido]-3-methylbutanamido]-3-methylbutanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]hexanoic acid
null
null
null
InChI=1S/C24H18ClF9N6OS/c1-4-11-8-17(15(25)9-12(11)19-18(23(29,30)31)20(24(32,33)34)38(2)35-19)42-10-13-14(22(26,27)28)6-5-7-16(13)40-21(41)39(3)36-37-40/h5-9H,4,10H2,1-3H3
ABSKWGLMNLLZDM-UHFFFAOYSA-N
CCC1=C(C=C(Cl)C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)=C1)C1=NN(C)C(=C1C(F)(F)F)C(F)(F)F
C24H18ClF9N6OS
null
null
1-{2-[({2-chloro-5-ethyl-4-[1-methyl-4,5-bis(trifluoromethyl)-1H-pyrazol-3-yl]phenyl}sulfanyl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H31N5O7S3/c30-8-4-7-24(34)27-14-21(33)20(9-17-5-2-1-3-6-17)28(12-18-10-25-22(15-31)37-18)39(35,36)29(27)13-19-11-26-23(16-32)38-19/h1-3,5-6,10-11,20-21,30-33H,4,7-9,12-16H2/t20-,21-/m1/s1
ABSLHWOJPXYBJQ-NHCUHLMSSA-N
OCCCC(=O)N1C[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CN=C(CO)S2)[S](=O)(=O)N1CC1=CN=C(CO)S1
C24H31N5O7S3
null
null
(5R,6R)-6-benzyl-5-hydroxy-3-(4-hydroxybutanoyl)-2,7-bis({[2-(hydroxymethyl)-1,3-thiazol-5-yl]methyl})-1λ⁶,2,3,7-thiatriazepane-1,1-dione
null
null
null
InChI=1S/C19H20N2O6S/c1-28-12-11-15(20-19(23)26-13-14-7-3-2-4-8-14)18(22)27-17-10-6-5-9-16(17)21(24)25/h2-10,15H,11-13H2,1H3,(H,20,23)/t15-/m0/s1
ABSMNEKNTFPIGL-HNNXBMFYSA-N
CSCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)OC1=C(C=CC=C1)[N](=O)=O
C19H20N2O6S
CSCCC(NC(=O)OCC1=CC=CC=C1)C(=O)OC1=C(C=CC=C1)N(=O)=O
null
2-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
null
null
null
InChI=1S/C40H28O2/c41-27-29-19-23-33(24-20-29)39(31-11-3-1-4-12-31)35-15-7-9-17-37(35)40(32-13-5-2-6-14-32,38-18-10-8-16-36(38)39)34-25-21-30(28-42)22-26-34/h1-28H
ABSPTMWDLLXCOW-UHFFFAOYSA-N
O=CC1=CC=C(C=C1)C1(C2=CC=CC=C2)C2=CC=CC=C2C(C2=CC=CC=C2)(C2=CC=C(C=O)C=C2)C2=CC=CC=C12
C40H28O2
null
null
4-[10-(4-formylphenyl)-9,10-diphenyl-9,10-dihydroanthracen-9-yl]benzaldehyde
null
null
null
InChI=1S/C19H24S2/c1-19(2,3)18(20-14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3
ABSUQDJZQBAESX-UHFFFAOYSA-N
CC(C)(C)C(SCC1=CC=CC=C1)SCC1=CC=CC=C1
C19H24S2
null
null
({[1-(benzylsulfanyl)-2,2-dimethylpropyl]sulfanyl}methyl)benzene
null
null
null
InChI=1S/C21H22F2N4O/c1-12(2)24-25-16-7-8-17(13(3)10-16)20-21(14(4)26-27(20)5)28-19-9-6-15(22)11-18(19)23/h6-11,25H,1-5H3
ABSVWCCIYDIQRJ-UHFFFAOYSA-N
CN1N=C(C)C(OC2=C(F)C=C(F)C=C2)=C1C1=C(C)C=C(NN=C(C)C)C=C1
C21H22F2N4O
null
null
4-(2,4-difluorophenoxy)-1,3-dimethyl-5-{2-methyl-4-[2-(propan-2-ylidene)hydrazin-1-yl]phenyl}-1H-pyrazole
null
null
null
InChI=1S/C20H15F3N6O3S/c1-2-33(31,32)15-9-14(13-3-6-24-7-4-13)11-25-19(15)28-12-26-17(10-18(28)30)29-8-5-16(27-29)20(21,22)23/h3-12H,2H2,1H3
ABSWGXHZHGEOIE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=NC=C1)N1C=NC(=CC1=O)N1C=CC(=N1)C(F)(F)F
C20H15F3N6O3S
null
null
3-[5-(ethanesulfonyl)-[3,4'-bipyridin]-6-yl]-6-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C46H24N6O8/c53-34-20-31-37-27(13-7-15-29(37)43(55)51(45(31)57)24-9-3-1-4-10-24)39(34)48-47-36-19-23-17-18-26-33(41(23)60-36)22-59-42(26)50-49-40-28-14-8-16-30-38(28)32(21-35(40)54)46(58)52(44(30)56)25-11-5-2-6-12-25/h1-22,53-54H
ABTFIPJCYKRSMG-UHFFFAOYSA-N
OC1=C(N=NC2=CC3=C(O2)C2=COC(N=NC4=C(O)C=C5C(=O)N(C6=CC=CC=C6)C(=O)C6=CC=CC4=C56)=C2C=C3)C2=C3C(=CC=C2)C(=O)N(C2=CC=CC=C2)C(=O)C3=C1
C46H24N6O8
OC1=C(N=NC2=CC3=C(O2)C2=COC(N=NC4=C(O)C=C5C(=O)N(C6=CC=CC=C6)C(=O)C6=CC=CC4=C56)=C2C=C3)C2=C3C(=CC=C2)C(=O)N(C2=CC=CC=C2)C(=O)C3=C1
null
7-hydroxy-8-{2-[10-(2-{7-hydroxy-2,4-dioxo-3-phenyl-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-8-yl}diazen-1-yl)-3,11-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),4,7,9-pentaen-4-yl]diazen-1-yl}-3-phenyl-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
null
null
null
InChI=1S/C21H18ClF3N6O3S/c1-11-7-8-12(9-21(23,24)25)16(26-11)17-18(22)35-19(27-17)34-10-13-14(5-4-6-15(13)33-3)31-20(32)30(2)28-29-31/h4-8H,9-10H2,1-3H3
ABTGQSINZTZXCX-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(Cl)S1)C1=C(CC(F)(F)F)C=CC(C)=N1
C21H18ClF3N6O3S
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(Cl)S1)C1=C(CC(F)(F)F)C=CC(C)=N1
null
1-{2-[({5-chloro-4-[6-methyl-3-(2,2,2-trifluoroethyl)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C56H37N3/c1-56(2)49-21-10-9-20-45(49)46-28-27-42(33-50(46)56)54-57-53(41-17-11-16-38(31-41)39-25-22-34-12-3-4-14-37(34)30-39)58-55(59-54)48-32-40-15-6-8-19-44(40)52-47(48)29-26-36-24-23-35-13-5-7-18-43(35)51(36)52/h3-33H,1-2H3
ABTLHCWPVKJQHA-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC(=CC=C1)C1=CC2=C(C=CC=C2)C=C1)C1=CC2=CC=CC=C2C2=C3C(C=CC4=CC=CC=C34)=CC=C12
C56H37N3
null
null
2-(9,9-dimethyl-9H-fluoren-2-yl)-4-[3-(naphthalen-2-yl)phenyl]-6-{naphtho[2,1-c]phenanthren-2-yl}-1,3,5-triazine
null
null
null
InChI=1S/C17H11F6N5O2S/c1-2-31(29,30)12-6-10(17(21,22)23)7-25-13(12)15-27-11-5-9(16(18,19)20)8-26-14(11)28(15)4-3-24/h5-8H,2,4H2,1H3
ABTLUWUMSNKPLG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C(F)(F)F)C1=NC2=CC(=CN=C2N1CC#N)C(F)(F)F
C17H11F6N5O2S
null
null
2-{2-[3-(ethanesulfonyl)-5-(trifluoromethyl)pyridin-2-yl]-6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-3-yl}acetonitrile
null
null
null
InChI=1S/C22H31NO4/c1-5-13-25-15-9-8-10-19-16(4)23-20(17-11-12-17)18(7-3)21(19)27-22(24)26-14-6-2/h5-6,17H,1-2,7-15H2,3-4H3
ABTNQTVTMPIDFL-UHFFFAOYSA-N
CCC1=C(N=C(C)C(CCCCOCC=C)=C1OC(=O)OCC=C)C1CC1
C22H31NO4
null
null
2-cyclopropyl-3-ethyl-6-methyl-5-[4-(prop-2-en-1-yloxy)butyl]pyridin-4-yl prop-2-en-1-yl carbonate
null
null
null
InChI=1S/C17H26N4OS2/c1-9(2)7-13-11(5)18-16(23-13)20-15(22)21-17-19-12(6)14(24-17)8-10(3)4/h9-10H,7-8H2,1-6H3,(H2,18,19,20,21,22)
ABTSFRFINRTYHZ-UHFFFAOYSA-N
CC(C)CC1=C(C)N=C(NC(=O)NC2=NC(C)=C(CC(C)C)S2)S1
C17H26N4OS2
null
null
1,3-bis[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]urea
null
null
null
InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3
ABTUXHHGWUMMDY-UHFFFAOYSA-N
CCCCCCC=CCC=CCC=CCC=CCCCCC(=O)OC
C23H38O2
CCCCCCC=CCC=CCC=CCC=CCCCCC(=O)OC
methyl docosa-6,9,12,15-tetraenoate
methyl docosa-6,9,12,15-tetraenoate
{"alternativeParents":["CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003417","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000324","substituents":["Fatty aci...
null
null
InChI=1S/C18H22ClN3O2/c1-12-15(11-21-24-12)10-20-18(23)22-17(13-5-2-3-6-13)14-7-4-8-16(19)9-14/h4,7-9,11,13,17H,2-3,5-6,10H2,1H3,(H2,20,22,23)/t17-/m0/s1
ABTZKNDUMFBLAS-KRWDZBQOSA-N
CC1=C(CNC(=O)N[C@@H](C2CCCC2)C2=CC(Cl)=CC=C2)C=NO1
C18H22ClN3O2
null
null
1-[(S)-(3-chlorophenyl)(cyclopentyl)methyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea
null
null
null
InChI=1S/C11H22O3Si/c1-9(8-10(12)13-5)14-15(6,7)11(2,3)4/h8H,1-7H3/b9-8+
ABUAMPQKCILVJQ-CMDGGOBGSA-N
C/C(=C\C(=O)OC)/O[Si](C)(C)C(C)(C)C
C11H22O3Si
CC(=CC(=O)OC)O[Si](C)(C)C(C)(C)C
methyl (E)-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
methyl (2E)-3-[(tert-butyldimethylsilyl)oxy]but-2-enoate
{"alternativeParents":["CHEMONTID:0004479","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0002053","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C24H31N5O5S/c1-14(2)29-24(34)28(9-4-10-35(26-13-25)12-15-5-3-6-15)23(33)19(27-29)22(32)18-20(30)16-7-8-17(11-16)21(18)31/h14-17,30H,3-12H2,1-2H3
ABUAQZGBHCLPLB-UHFFFAOYSA-N
CC(C)N1N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N(CCC[S](CC2CCC2)=NC#N)C1=O
C24H31N5O5S
null
null
N-cyano-S-(cyclobutylmethyl)-S-[3-(6-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3,5-dioxo-2-(propan-2-yl)-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl)propyl]-λ⁴-sulfanimine
null
null
null
InChI=1S/C26H33ClFNS2/c1-4-6-7-8-9-10-22(5-2)31-26(29-21-13-16-24(27)25(28)19-21)17-18-30-23-14-11-20(3)12-15-23/h11-19,22H,4-10H2,1-3H3/b18-17-,29-26?
ABUARWISLXNKIH-SGRQIYEJSA-N
CCCCCCCC(CC)SC(\C=C/SC1=CC=C(C)C=C1)=NC1=CC(F)=C(Cl)C=C1
C26H33ClFNS2
null
null
(2Z)-N-(4-chloro-3-fluorophenyl)-1-(decan-3-ylsulfanyl)-3-[(4-methylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C34H27NO2/c1-34(2,3)25-16-18-26(19-17-25)35-32(36)29-11-7-10-28-27(20-21-30(31(28)29)33(35)37)24-14-12-23(13-15-24)22-8-5-4-6-9-22/h4-21H,1-3H3
ABUDRGALHRRLGC-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N1C(=O)C2=CC=CC3=C2C(=CC=C3C2=CC=C(C=C2)C2=CC=CC=C2)C1=O
C34H27NO2
null
null
8-{[1,1'-biphenyl]-4-yl}-3-(4-tert-butylphenyl)-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
null
null
null
InChI=1S/C26H26N4O/c1-19-11-12-21-23(17-19)27-25(22-9-5-6-10-24(22)31)28-26(21)30-15-13-29(14-16-30)18-20-7-3-2-4-8-20/h2-12,17,31H,13-16,18H2,1H3
ABUFJQYYGFPZBB-UHFFFAOYSA-N
CC1=CC2=C(C=C1)C(=NC(=N2)C3=CC=CC=C3O)N4CCN(CC4)CC5=CC=CC=C5
C26H26N4O
CC1=CC2=C(C=C1)C(=NC(=N2)C3=CC=CC=C3O)N4CCN(CC4)CC5=CC=CC=C5
2-[4-(4-benzylpiperazin-1-yl)-7-methylquinazolin-2-yl]phenol
2-[4-(4-benzylpiperazin-1-yl)-7-methylquinazolin-2-yl]phenol
null
null
null
InChI=1S/C20H25N3O3/c1-14-5-6-18(26-10-8-16-7-9-22-15(2)11-16)12-17(14)13-19(23-25-4)20(24)21-3/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,21,24)/b23-19+
ABURBUOMCFYFGR-FCDQGJHFSA-N
CNC(=O)C(\CC1=CC(OCCC2=CC=NC(C)=C2)=CC=C1C)=N\OC
C20H25N3O3
null
null
(2E)-2-(methoxyimino)-N-methyl-3-{2-methyl-5-[2-(2-methylpyridin-4-yl)ethoxy]phenyl}propanamide
null
null
null
InChI=1S/C45H70N2O12/c1-12-25(2)40-28(5)18-19-44(58-40)23-33-21-32(57-44)17-16-27(4)39(56-36-22-35(52-11)37(30(7)54-36)47(10)59-43(50)46(8)9)26(3)14-13-15-31-24-53-41-38(48)29(6)20-34(42(49)55-33)45(31,41)51/h13-16,20,25-26,28,30,32-41,48,51H,12,17-19,21-24H2,1-11H3/b14-13+,27-16+,31-15+/t25-,26-,28-,30-,32+,33-,34-,35...
ABUSBWKZAAOJIR-WUQILJTLSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@H]([C@H](C)O4)N(C)OC(=O)N(C)C)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@]([H])(O5)[C@@H](C)CC)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C45H70N2O12
null
null
[(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl](methyl)amino N,N-dimethylcarbamate
null
null
null
InChI=1S/C17H24N4O2/c1-6-23-16-9-7-8-14(10-16)13(2)21(19(3)4)17(22)15-11-18-20(5)12-15/h7-13H,6H2,1-5H3
ABUTYLZTABROHS-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C(C)N(N(C)C)C(=O)C1=CN(C)N=C1
C17H24N4O2
null
null
N-[1-(3-ethoxyphenyl)ethyl]-N',N',1-trimethyl-1H-pyrazole-4-carbohydrazide
null
null
null
InChI=1S/C21H18N4O4S/c1-12-17(13-7-5-4-6-8-13)24-25(21-22-15(11-30-21)20(26)27)18(12)14-9-10-16(28-2)23-19(14)29-3/h4-11H,1-3H3,(H,26,27)
ABUUKEDHWKQJHQ-UHFFFAOYSA-N
CC1=C(N(N=C1C2=CC=CC=C2)C3=NC(=CS3)C(=O)O)C4=C(N=C(C=C4)OC)OC
C21H18N4O4S
CC1=C(N(N=C1C2=CC=CC=C2)C3=NC(=CS3)C(=O)O)C4=C(N=C(C=C4)OC)OC
2-[5-(2,6-dimethoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
2-[5-(2,6-dimethoxypyridin-3-yl)-4-methyl-3-phenyl-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
null
{"us":1}
null
InChI=1S/C22H28ClN6O2/c1-2-27(12-16-29-13-9-26(10-14-29)11-15-29)20-7-8-22(21(23)17-20)25-24-18-3-5-19(6-4-18)28(30)31/h3-8,17H,2,9-16H2,1H3/q+1
ABUVRHFZSVKEHR-UHFFFAOYSA-N
CCN(CC[N+]12CCN(CC1)CC2)C3=CC(=C(C=C3)N=NC4=CC=C(C=C4)[N+](=O)[O-])Cl
C22H28ClN6O2
CCN(CC[N+]12CCN(CC1)CC2)C3=CC(=C(C=C3)N=NC4=CC=C(C=C4)[N+](=O)[O-])Cl
N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-chloro-N-ethyl-4-[(4-nitrophenyl)diazenyl]aniline
1-[2-({3-chloro-4-[2-(4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl]-1,4-diazabicyclo[2.2.2]octan-1-ium
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0004612","CHEMONTID:0001099","CHEMONTID:0003357","CHEMONTID:0001030","CHEMONTID:0004225","CHEMONTID:0002239","CHEMONTID:0000410","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0003865","CHEMONTID:0001516","CHEMONTID:000415...
null
null
InChI=1S/C27H31N2.2C16H11N2.Ir/c1-15(2)17-10-9-11-20-22(17)19-13-12-18(16(3)4)23-24(19)29-21(14-28-25(20)29)26(5,6)27(23,7)8;2*1-11-6-7-13-14(10-11)12-4-2-3-5-15(12)18-16(13)8-9-17-18;/h9-10,12-16H,1-8H3;2*2-4,6-10H,1H3;/q3*-1;+3/i5D3,6D3,7D3,8D3;;;
ABUWADOPSSYLSN-OWBQUIPKSA-N
[2H]C([2H])([2H])C1(C2=C[N]3=C4N2C2=C(C(=CC=C2C2=C4[C-](=CC=C2C(C)C)[Ir+3]3234[C-]5=CC=CC6=C5N5C(=CC=[N]25)C2=CC=C(C)C=C62)C(C)C)C1(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H].CC1=CC=C2C5=CC=[N]3N5C3=C(C=CC=[C-]43)C2=C1
C59H53IrN6
null
null
null
null
null
null
InChI=1S/C22H31ClN8O5/c1-29(19(33)14-24-8-11-32)16-6-9-30(10-7-16)28-21(34)20-26-18(13-25-22(35)36-2)27-31(20)17-5-3-4-15(23)12-17/h3-5,12,16,24,32H,6-11,13-14H2,1-2H3,(H,25,35)(H,28,34)
ABVBLETZYGGWBP-UHFFFAOYSA-N
COC(=O)NCC1=NN(C(=N1)C(=O)NN1CCC(CC1)N(C)C(=O)CNCCO)C1=CC(Cl)=CC=C1
C22H31ClN8O5
COC(=O)NCC1=NN(C(=N1)C(=O)NN1CCC(CC1)N(C)C(=O)CNCCO)C1=CC(Cl)=CC=C1
null
methyl N-{[1-(3-chlorophenyl)-5-[(4-{2-[(2-hydroxyethyl)amino]-N-methylacetamido}piperidin-1-yl)carbamoyl]-1H-1,2,4-triazol-3-yl]methyl}carbamate
null
null
null
InChI=1S/C24H28FNOS2/c1-17-8-13-21(16-22(17)25)28-15-14-24(29-23-7-5-4-6-18(23)2)26-19-9-11-20(27-3)12-10-19/h8-16,18,23H,4-7H2,1-3H3/b15-14+,26-24?
ABVBTIFFEUFVBC-QICVZPEBSA-N
COC1=CC=C(C=C1)N=C(SC1CCCCC1C)\C=C\SC1=CC(F)=C(C)C=C1
C24H28FNOS2
null
null
(2E)-3-[(3-fluoro-4-methylphenyl)sulfanyl]-N-(4-methoxyphenyl)-1-[(2-methylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C30H30N2O5S/c1-17-24-27(38-25(17)29(34)35)31-26-20(12-13-32(26)28(24)33)14-19-8-11-22(23(15-19)36-5)37-16-18-6-9-21(10-7-18)30(2,3)4/h6-11,14-15H,12-13,16H2,1-5H3,(H,34,35)
ABVCHFCIDFHYHI-UHFFFAOYSA-N
COC1=C(OCC2=CC=C(C=C2)C(C)(C)C)C=CC(C=C2CCN3C2=NC2=C(C(C)=C(S2)C(O)=O)C3=O)=C1
C30H30N2O5S
COC1=C(OCC2=CC=C(C=C2)C(C)(C)C)C=CC(C=C2CCN3C2=NC2=C(C(C)=C(S2)C(O)=O)C3=O)=C1
null
10-({4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl}methylidene)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0³,⁷]dodeca-3(7),4,8-triene-5-carboxylic acid
null
null
null
InChI=1S/C28H19BrF3N3O6/c1-2-34-25(37)23(22(16-33-34)40-27(39)18-11-7-4-8-12-18)26(38)35(24(36)17-9-5-3-6-10-17)19-13-14-20(29)21(15-19)41-28(30,31)32/h3-16H,2H2,1H3
ABVKTAYTEHNODH-UHFFFAOYSA-N
CCN1N=CC(OC(=O)C2=CC=CC=C2)=C(C(=O)N(C(=O)C2=CC=CC=C2)C2=CC(OC(F)(F)F)=C(Br)C=C2)C1=O
C28H19BrF3N3O6
null
null
5-({N-[4-bromo-3-(trifluoromethoxy)phenyl]-1-phenylformamido}carbonyl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl benzoate
null
null
null
InChI=1S/C23H22N2O3/c1-15(2)19-14-20-21(23(28)25(19)16-8-4-3-5-9-16)22(27)17-10-6-7-11-18(17)24(20)12-13-26/h3-11,14-15,26H,12-13H2,1-2H3
ABVOUNGKBVMVFP-UHFFFAOYSA-N
CC(C)C1=CC2=C(C(=O)N1C1=CC=CC=C1)C(=O)C1=CC=CC=C1N2CCO
C23H22N2O3
CC(C)C1=CC2=C(C(=O)C3=CC=CC=C3N2CCO)C(=O)N1C4=CC=CC=C4
5-(2-hydroxyethyl)-2-phenyl-3-propan-2-ylbenzo[b][1,6]naphthyridine-1,10-dione
5-(2-hydroxyethyl)-2-phenyl-3-(propan-2-yl)-1H,2H,5H,10H-benzo[b]1,6-naphthyridine-1,10-dione
null
{"wo":1}
null
InChI=1S/C20H20FN7O4S/c1-12-19(17(33(4)30)5-7-22-12)27-8-6-18(23-27)32-11-14-15(9-13(21)10-16(14)31-3)28-20(29)26(2)24-25-28/h5-10H,11H2,1-4H3
ABWAYMBTYPIGOR-UHFFFAOYSA-N
COC1=CC(F)=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(C)N=CC=C1[S](C)=O
C20H20FN7O4S
null
null
1-[5-fluoro-2-({[1-(4-methanesulfinyl-2-methylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H15F7N2O4S2/c1-8-7-10-9(5-4-6-11(10)20)12(15(8)33-19(24,25)26)13-14(32-34(3,30)31)16(18(21,22)23)27-28(2)17(13)29/h4-6,8H,7H2,1-3H3
ABWBCUCQAWIWAT-UHFFFAOYSA-N
CC1CC2=C(F)C=CC=C2C(=C1SC(F)(F)F)C1=C(O[S](C)(=O)=O)C(=NN(C)C1=O)C(F)(F)F
C19H15F7N2O4S2
CC1CC2=C(F)C=CC=C2C(=C1SC(F)(F)F)C1=C(OS(C)(=O)=O)C(=NN(C)C1=O)C(F)(F)F
null
5-{5-fluoro-3-methyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C13H13ClO4/c1-13(11(15)16)6-10(18-12(13)17)9-4-2-8(7-14)3-5-9/h2-5,10H,6-7H2,1H3,(H,15,16)/t10-,13+/m0/s1
ABWBRWLOBJJGTL-KQKSKQCLSA-N
C[C@@]1(C[C@H](OC1=O)C1=CC=C(CCl)C=C1)C(O)=O
C13H13ClO4
null
null
(3R,5S)-5-[4-(chloromethyl)phenyl]-3-methyl-2-oxooxolane-3-carboxylic acid
null
null
null
InChI=1S/C23H22ClN5O2/c1-16-7-5-11-21(29-23(30)28(2)26-27-29)19(16)15-31-22-12-6-9-18(25-22)14-13-17-8-3-4-10-20(17)24/h3-12H,13-15H2,1-2H3
ABWIEPWSPSRBCK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=CC(CCC3=C(Cl)C=CC=C3)=N2)C(C)=CC=C1
C23H22ClN5O2
null
null
1-{2-[({6-[2-(2-chlorophenyl)ethyl]pyridin-2-yl}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H19F3N10O2/c23-22(24,25)17-5-16(35(34-17)15-4-13-11(3-14(15)26)9-31-33-19(13)27)20(37)32-21-29-7-12(8-30-21)18(36)10-1-2-28-6-10/h3-5,7-10,28H,1-2,6,26H2,(H2,27,33)(H,29,30,32,37)
ABWNFUZFWWPJHO-UHFFFAOYSA-N
NC1=CC2=C(C=C1N1N=C(C=C1C(=O)NC1=NC=C(C=N1)C(=O)C1CCNC1)C(F)(F)F)C(N)=NN=C2
C22H19F3N10O2
null
null
1-(4,7-diaminophthalazin-6-yl)-N-[5-(pyrrolidine-3-carbonyl)pyrimidin-2-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C43H27N5/c44-28-29-11-9-16-34(25-29)35-17-10-18-36(26-35)42-41(45-37-19-7-8-20-38(37)46-42)32-21-23-33(24-22-32)43-47-39(30-12-3-1-4-13-30)27-40(48-43)31-14-5-2-6-15-31/h1-27H
ABWOESJNYUYTAR-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5N=C4C6=CC=CC(=C6)C7=CC=CC(=C7)C#N)C8=CC=CC=C8
C43H27N5
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5N=C4C6=CC=CC(=C6)C7=CC=CC(=C7)C#N)C8=CC=CC=C8
3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
3'-{3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl}-[1,1'-biphenyl]-3-carbonitrile
null
null
null
InChI=1S/C20H11F11N2O/c1-9-4-10(2-3-12(9)17(21,22)20(29,30)31)16(19(26,27)28)15-11(14-7-33-8-34-14)5-32-6-13(15)18(23,24)25/h2-8,16H,1H3
ABWSGGBDJLUDRB-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C(C1=C(C=NC=C1C1=CN=CO1)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
C20H11F11N2O
null
null
3-(1,3-oxazol-5-yl)-4-{2,2,2-trifluoro-1-[3-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl}-5-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C18H16Br2F2N4O2S/c1-3-25(17(27)11-5-10(15(21)22)7-23-8-11)16-18(29(28)4-2)26-9-13(20)12(19)6-14(26)24-16/h5-9,15H,3-4H2,1-2H3
ABWSGZOXRSHJSC-UHFFFAOYSA-N
CCN(C(=O)C1=CN=CC(=C1)C(F)F)C1=C(N2C=C(Br)C(Br)=CC2=N1)[S](=O)CC
C18H16Br2F2N4O2S
null
null
N-[6,7-dibromo-3-(ethanesulfinyl)imidazo[1,2-a]pyridin-2-yl]-5-(difluoromethyl)-N-ethylpyridine-3-carboxamide
null
null
null
InChI=1S/C20H24N6O3S/c27-10-4-7-21-20-24-17-16(18(25-20)26-8-11-30(28)12-9-26)22-14-23-19(17)29-13-15-5-2-1-3-6-15/h1-3,5-6,14,27H,4,7-13H2,(H,21,24,25)
ABWUAFCDYTXKSB-UHFFFAOYSA-N
OCCCNC1=NC2=C(N=CN=C2OCC2=CC=CC=C2)C(=N1)N1CC[S](=O)CC1
C20H24N6O3S
C1CS(=O)CCN1C2=NC(=NC3=C2N=CN=C3OCC4=CC=CC=C4)NCCCO
3-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-phenylmethoxypyrimido[5,4-d]pyrimidin-2-yl]amino]propan-1-ol
4-[8-(benzyloxy)-2-[(3-hydroxypropyl)amino]-[1,3]diazino[5,4-d]pyrimidin-4-yl]-1λ⁴-thiomorpholin-1-one
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0002288","CHEMONTID:0003886","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003901","...
{"fi":3,"no":1,"us":1}
null
InChI=1S/C10H9F5O5S.K.Na/c1-20-5-3-2-4-6(21(11,12,13,14)15)7(5)8(9(16)17)10(18)19;;/h2-4,8H,1H3,(H,16,17)(H,18,19);;/q;2*+1/p-2
ABWZALNDGJUMHQ-UHFFFAOYSA-L
[Na+].[K+].COC1=C(C(C([O-])=O)C([O-])=O)[C-](=CC=C1)[S+6]([F-])([F-])([F-])([F-])[F-]
C10H7F5KNaO5S
null
null
potassium sodium {[2-(dicarboxylatomethyl)-3-methoxybenzen-1-uid-1-yl]tetrakis(λ²-fluoranidyl)sulfanehexaiumyl}-λ²-fluoranide
null
null
null
InChI=1S/C12H9Cl2N5/c13-6-7-19-12-9(17-18-19)10(14)15-11(16-12)8-4-2-1-3-5-8/h1-5H,6-7H2
ABXAYWPKLFAKDW-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC3=C(C(=N2)Cl)N=NN3CCCl
C12H9Cl2N5
C1=CC=C(C=C1)C2=NC3=C(C(=N2)Cl)N=NN3CCCl
7-chloro-3-(2-chloroethyl)-5-phenyltriazolo[4,5-d]pyrimidine
7-chloro-3-(2-chloroethyl)-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
{"alternativeParents":["CHEMONTID:0001893","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001026"],"directParent":"CHEMONTID:0001443","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C32H44Cl2N4O6/c1-4-5-14-35-32(43)44-29(20(2)3)31(42)37-26(17-22-11-12-24(33)25(34)16-22)27(39)28(40)30(41)36-23-13-15-38(19-23)18-21-9-7-6-8-10-21/h6-12,16,20,23,26-29,39-40H,4-5,13-15,17-19H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t23-,26-,27?,28?,29-/m0/s1
ABXBMUUBAFZSEY-VWILHLLMSA-N
CCCCNC(=O)O[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC(Cl)=C(Cl)C=C1)C(O)C(O)C(=O)N[C@H]1CCN(CC2=CC=CC=C2)C1
C32H44Cl2N4O6
null
null
(1S)-1-{[(2S)-4-{[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}-1-(3,4-dichlorophenyl)-3,4-dihydroxybutan-2-yl]carbamoyl}-2-methylpropyl N-butylcarbamate
null
null
null
InChI=1S/C30H29F2N7O4S2/c1-16(2)34-14-19-7-4-5-10-21(19)20-12-22(31)25(23(32)13-20)37-28(40)26-27(44-24(36-26)15-35-45(3,41)42)17-8-6-9-18(11-17)29-38-39-30(33)43-29/h4-13,16,34-35H,14-15H2,1-3H3,(H2,33,39)(H,37,40)
ABXGOTOJBCWCGK-UHFFFAOYSA-N
CC(C)NCC1=C(C=CC=C1)C1=CC(F)=C(NC(=O)C2=C(SC(CN[S](C)(=O)=O)=N2)C2=CC(=CC=C2)C2=NN=C(N)O2)C(F)=C1
C30H29F2N7O4S2
null
null
5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,5-difluoro-2'-{[(propan-2-yl)amino]methyl}-[1,1'-biphenyl]-4-yl)-2-(methanesulfonamidomethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C20H40O2/c1-5-17(2)15-18(3)13-11-9-7-6-8-10-12-14-19(4)16-20(21)22/h17-19H,5-16H2,1-4H3,(H,21,22)
ABXJIHVPFZJLCD-UHFFFAOYSA-N
CCC(C)CC(C)CCCCCCCCCC(C)CC(O)=O
C20H40O2
null
null
3,13,15-trimethylheptadecanoic acid
null
null
null
InChI=1S/C18H20BrClN2O3S2/c1-3-17(23)22-7-5-12-9-13(14(19)10-16(12)22)11-21(4-2)27(24,25)18-15(20)6-8-26-18/h6,8-10H,3-5,7,11H2,1-2H3
ABXJUAMPYVFDFV-UHFFFAOYSA-N
CCN(CC1=C(Br)C=C2N(CCC2=C1)C(=O)CC)[S](=O)(=O)C1=C(Cl)C=CS1
C18H20BrClN2O3S2
null
null
N-[(6-bromo-1-propanoyl-2,3-dihydro-1H-indol-5-yl)methyl]-3-chloro-N-ethylthiophene-2-sulfonamide
null
null
null
InChI=1S/C23H24N2O4S/c1-6-9-19-20(16-12-15(7-2)10-11-18(16)30-19)21-17(29-23(27)28-14(4)5)13-24-25(8-3)22(21)26/h2,10-14H,6,8-9H2,1,3-5H3
ABXPJJNRCZYICT-UHFFFAOYSA-N
CCCC1=C(C2=CC(=CC=C2S1)C#C)C1=C(OC(=O)OC(C)C)C=NN(CC)C1=O
C23H24N2O4S
null
null
1-ethyl-5-(5-ethynyl-2-propyl-1-benzothiophen-3-yl)-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C69H110N28O25/c1-32(2)56(68(121)122)97-67(120)45(22-55(108)109)90-53(105)28-81-57(110)33(3)87-61(114)41(11-15-47(73)99)93-62(115)38(8-5-6-18-70)91-58(111)34(4)86-51(103)27-80-50(102)26-82-59(112)37(9-7-19-79-69(75)76)92-65(118)43(20-35-24-77-30-84-35)96-66(119)44(21-36-25-78-31-85-36)95-64(117)42(12-16-48(74)1...
ABXPLVHAKASIPL-OSXXGTASSA-N
CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CN)C(O)=O
C69H110N28O25
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(4S)-4-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-({[({[(1S)-1-{[(1S)-5-amino-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[({[(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}propyl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-4-carbami...
null
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null
InChI=1S/C16H7F12N3O2S/c17-7-1-6(2-8(3-7)34(33)16(27,28)15(24,25)26)12(32)31-30-11-9(13(18,19)20)4-29-5-10(11)14(21,22)23/h1-5H,(H,29,30)(H,31,32)
ABXQWJJKVMTJLL-UHFFFAOYSA-N
FC1=CC(=CC(=C1)[S](=O)C(F)(F)C(F)(F)F)C(=O)NNC1=C(C=NC=C1C(F)(F)F)C(F)(F)F
C16H7F12N3O2S
null
null
N'-[3,5-bis(trifluoromethyl)pyridin-4-yl]-3-fluoro-5-(1,1,2,2,2-pentafluoroethanesulfinyl)benzohydrazide
null
null
null
InChI=1S/C22H18ClF3N4O3/c23-19-6-4-16(11-18(19)22(24,25)26)29-13-14(12-27-29)21(31)17-10-15(5-7-20(17)30(32)33)28-8-2-1-3-9-28/h4-7,10-13H,1-3,8-9H2
ABXSVIIYKJDYOC-UHFFFAOYSA-N
FC(F)(F)C1=C(Cl)C=CC(=C1)N1C=C(C=N1)C(=O)C1=C(C=CC(=C1)N1CCCCC1)[N](=O)=O
C22H18ClF3N4O3
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null
1-(3-{1-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonyl}-4-nitrophenyl)piperidine
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null
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