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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/C24H28ClF2N3O2/c25-17-5-1-15(2-6-17)11-16-3-7-18(8-4-16)28-22-13-32-14-23(22)30-24(31)29-19-9-10-20(26)21(27)12-19/h1-2,5-6,9-10,12,16,18,22-23,28H,3-4,7-8,11,13-14H2,(H2,29,30,31)
BKIXGYMZEGRAOF-UHFFFAOYSA-N
FC1=C(F)C=C(NC(=O)NC2COCC2NC2CCC(CC3=CC=C(Cl)C=C3)CC2)C=C1
C24H28ClF2N3O2
null
null
3-[4-({4-[(4-chlorophenyl)methyl]cyclohexyl}amino)oxolan-3-yl]-1-(3,4-difluorophenyl)urea
null
null
null
InChI=1S/C19H14N4O6S/c24-15(9-21-17(26)11-5-1-2-6-12(11)18(21)27)20-22-16(25)10-30-19(22)13-7-3-4-8-14(13)23(28)29/h1-8,19H,9-10H2,(H,20,24)
BKIYVFDHUICADP-UHFFFAOYSA-N
O=C(CN1C(=O)C2=CC=CC=C2C1=O)NN1C(SCC1=O)C1=C(C=CC=C1)[N](=O)=O
C19H14N4O6S
null
null
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[2-(2-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
null
null
null
InChI=1S/C24H24F7N5O4S/c1-13-9-15(31(23(25,26)27)24(28,29)30)10-14(2)19(13)34-20(37)16-7-6-8-17(36(39)40)18(16)21(38)35-22(3,4)11-41(5)33-12-32/h6-10H,11H2,1-5H3,(H,34,37)(H,35,38)
BKIYVLMINPHDOQ-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1NC(=O)C1=C(C(=O)NC(C)(C)C[S](C)=NC#N)C(=CC=C1)[N](=O)=O)[F](C(F)(F)F)C(F)(F)F
C24H24F7N5O4S
null
null
N1-{4-[bis(trifluoromethyl)-λ³-fluoranyl]-2,6-dimethylphenyl}-N2-[1-(N-cyano-S-methylsulfinimidoyl)-2-methylpropan-2-yl]-3-nitrobenzene-1,2-dicarboxamide
null
null
null
InChI=1S/C17H24N6O2/c1-2-25-14-8-4-3-7-13(14)19-16-20-15(18-9-12-24)21-17(22-16)23-10-5-6-11-23/h3-4,7-8,24H,2,5-6,9-12H2,1H3,(H2,18,19,20,21,22)
BKIZPCXJZRNQDH-UHFFFAOYSA-N
CCOC1=C(NC2=NC(=NC(NCCO)=N2)N2CCCC2)C=CC=C1
C17H24N6O2
CCOc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1
2-[[4-(2-ethoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
2-({4-[(2-ethoxyphenyl)amino]-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl}amino)ethan-1-ol
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003080","CHEMONTID:0000128","CHEMONTID:0004105","CHEMONTID:0000218","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002341","intermediateNodes":[...
null
null
InChI=1S/C18H12F3N3O4/c19-10-6-23-17(24-7-10)28-12-3-1-2-11-14(12)15(13(5-22)27-16(11)25)26-8-9-4-18(9,20)21/h1-3,6-7,9,13,15H,4,8H2
BKJAEJSGNQPWPM-UHFFFAOYSA-N
FC1=CN=C(OC2=C3C(OCC4CC4(F)F)C(OC(=O)C3=CC=C2)C#N)N=C1
C18H12F3N3O4
null
null
4-[(2,2-difluorocyclopropyl)methoxy]-5-[(5-fluoropyrimidin-2-yl)oxy]-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carbonitrile
null
null
null
InChI=1S/C28H46O5Si/c1-12-14-20(5)17-18-28(9)23(19(3)4)26(33-34(10,11)27(6,7)8)25(31)24(28)21(29)15-16-22(30)32-13-2/h12,14,19,21,23-24,26,29H,1,13,17-18H2,2-11H3/b20-14+/t21?,23-,24?,26-,28+/m0/s1
BKJAJMXETZHTDP-UVLKZEJXSA-N
CCOC(=O)C#CC(O)C1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(C)C)[C@@]1(C)CC\C(C)=C\C=C
C28H46O5Si
CCOC(=O)C#CC(O)C1C(=O)C(O[Si](C)(C)C(C)(C)C)C(C(C)C)C1(C)CCC(C)=CC=C
ethyl 4-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-[(3E)-3-methylhexa-3,5-dienyl]-5-oxo-3-propan-2-ylcyclopentyl]-4-hydroxybut-2-ynoate
ethyl 4-[(2R,3R,4S)-4-[(tert-butyldimethylsilyl)oxy]-2-methyl-2-[(3E)-3-methylhexa-3,5-dien-1-yl]-5-oxo-3-(propan-2-yl)cyclopentyl]-4-hydroxybut-2-ynoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0003627","CHEMONTID:0004479","CHEMONTID:0003200","CHEMONTID:0001661","CHEMONTID:0003487","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001550","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C32H34N4O3/c1-4-5-6-14-24(38)34-17-15-31-21-11-7-8-12-22(21)33-28-32(31)16-18-35(29(31)34)26(27-30(2,3)39-27)20-10-9-13-23(25(20)32)36(28)19-37/h4-14,19,26-29,33H,15-18H2,1-3H3/b5-4+,14-6+/t26-,27-,28+,29+,31-,32-/m0/s1
BKJFWWFPUSKVTE-SESOALTRSA-N
[H][C@]1(OC1(C)C)[C@@]1([H])N2CC[C@]34C5=C1C=CC=C5N(C=O)[C@@]3([H])NC1=CC=CC=C1[C@]41CCN(C(=O)\C=C\C=C\C)[C@]21[H]
C32H34N4O3
[H]C1(OC1(C)C)C1([H])N2CCC34C5=C1C=CC=C5N(C=O)C3([H])NC1=CC=CC=C1C41CCN(C(=O)C=CC=CC)C21[H]
null
(2S,6R,14R,22R,25S)-25-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde
null
null
null
InChI=1S/2C24H20P.2C2H3O.2CO.6I.2Rh/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-2-3;2*1-2;;;;;;;;/h2*1-20H;2*1H3;;;;;;;;;;/q2*+1;2*-1;;;6*-1;2*+3
BKJGEWDRSOFZRS-UHFFFAOYSA-N
C[C-](=O)[Rh+3]([I-])([I-])([I-])(C#[O])[Rh+3]([I-])([I-])([I-])(C#[O])[C-](C)=O.C1=CC=C(C=C1)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:17,19,21,27,29,34,36,41,43,t:25,32,39,(.62,14.63,;1.95,15.4,;1.95,16.94,;3.29,14.63,;1.95,13.86,;3.29,16.17,;3.29,13.09,;5.95,16.17,;7.29,16.94,;5.95,13.09,;7.29,13.86,;5.95,11.55,;...
C54H46I6O4P2Rh2
null
null
null
null
null
null
InChI=1S/C19H18Br2F3N5O2S2/c1-28-17(30)29(27-26-28)14-3-2-4-15(31-19(22,23)24)12(14)9-32-16-25-13(10-33-16)11-5-7-18(20,21)8-6-11/h2-4,10-11H,5-9H2,1H3
BKJJPXQBBMMTJP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=NC(=CS2)C2CCC(Br)(Br)CC2)C(OC(F)(F)F)=CC=C1
C19H18Br2F3N5O2S2
null
null
1-[2-({[4-(4,4-dibromocyclohexyl)-1,3-thiazol-2-yl]sulfanyl}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H13N5/c1-4-8-10-9(12-11-8)14-7(3)5-6(2)13-14/h5H,4H2,1-3H3,(H,10,11,12)
BKJLZFRIGHGEHF-UHFFFAOYSA-N
CCC1=NC(=NN1)N2C(=CC(=N2)C)C
C9H13N5
CCC1=NC(=NN1)N2C(=CC(=N2)C)C
3-(3,5-dimethylpyrazol-1-yl)-5-ethyl-1H-1,2,4-triazole
3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-ethyl-4H-1,2,4-triazole
{"alternativeParents":["CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0000099...
null
null
InChI=1S/C15H16N2O4S.Li/c1-11-3-9-14(10-4-11)22(19,20)17-16-15(18)12-5-7-13(21-2)8-6-12;/h3-10,17H,1-2H3,(H,16,18);
BKJOAOKPJJJOGC-UHFFFAOYSA-N
[Li].COC1=CC=C(C=C1)C(=O)NN[S](=O)(=O)C1=CC=C(C)C=C1
C15H16LiN2O4S
null
null
4-methoxy-N'-(4-methylbenzenesulfonyl)benzohydrazide lithium
null
null
null
InChI=1S/C42H51ClN12O5/c1-24(2)55-39-27(19-33(41(55)59)60-23-35(57)44-4)18-28(20-45-39)47-38-31(43)21-46-42(49-38)53-15-13-52(14-16-53)22-26-11-12-54(25(3)17-26)32-8-6-7-29-36(50-51(5)37(29)32)30-9-10-34(56)48-40(30)58/h6-8,18-21,24-26,30H,9-17,22-23H2,1-5H3,(H,44,57)(H,46,47,49)(H,48,56,58)
BKJRDWQVTDOVEW-UHFFFAOYSA-N
CC1CC(CCN1C2=CC=CC3=C2N(N=C3C4CCC(=O)NC4=O)C)CN5CCN(CC5)C6=NC=C(C(=N6)NC7=CN=C8C(=C7)C=C(C(=O)N8C(C)C)OCC(=O)NC)Cl
C42H51ClN12O5
CC1CC(CCN1C2=CC=CC3=C2N(N=C3C4CCC(=O)NC4=O)C)CN5CCN(CC5)C6=NC=C(C(=N6)NC7=CN=C8C(=C7)C=C(C(=O)N8C(C)C)OCC(=O)NC)Cl
2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
2-{[6-({5-chloro-2-[4-({1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-1H-indazol-7-yl]-2-methylpiperidin-4-yl}methyl)piperazin-1-yl]pyrimidin-4-yl}amino)-2-oxo-1-(propan-2-yl)-1,2-dihydro-1,8-naphthyridin-3-yl]oxy}-N-methylacetamide
null
null
null
InChI=1S/C16H14ClNO2/c1-3-20-16(19)11-6-4-5-10-12-7-9(2)13(17)8-14(12)18-15(10)11/h4-8,18H,3H2,1-2H3
BKJULXAGOYSYHN-UHFFFAOYSA-N
CCOC(=O)C1=CC=CC2=C1NC3=C2C=C(C(=C3)Cl)C
C16H14ClNO2
CCOC(=O)C1=CC=CC2=C1NC3=C2C=C(C(=C3)Cl)C
ethyl 7-chloro-6-methyl-9H-carbazole-1-carboxylate
ethyl 7-chloro-6-methyl-9H-carbazole-1-carboxylate
null
{"ca":1,"de":1,"gb":1,"us":2}
null
InChI=1S/C11H14N4O4/c1-11(18)7(3-16)19-10(8(11)17)15-5-14-6-2-12-4-13-9(6)15/h2,4-5,7-8,10,16-18H,3H2,1H3/t7-,8+,10?,11-/m1/s1
BKJWBFMQFSRUNL-SMYWFIIOSA-N
C[C@@]1(O)[C@@H](CO)OC([C@@H]1O)N1C=NC2=CN=CN=C12
C11H14N4O4
CC1(O)C(CO)OC(C1O)N1C=NC2=CN=CN=C12
null
(2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-(9H-purin-9-yl)oxolane-3,4-diol
null
{"gb":1,"nl":1}
null
InChI=1S/C23H22F3N3O3S/c1-6-13-8-7-9-14-17(16(33-23(24,25)26)10-22(3,4)19(13)14)18-20(32-12(2)30)15(11-27)28-29(5)21(18)31/h7-9H,6,10H2,1-5H3
BKJYMVOPZAOWPM-UHFFFAOYSA-N
CCC1=C2C(=CC=C1)C(=C(CC2(C)C)SC(F)(F)F)C1=C(OC(C)=O)C(=NN(C)C1=O)C#N
C23H22F3N3O3S
null
null
3-cyano-5-{5-ethyl-4,4-dimethyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C13H9ClN2O2S/c14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12/h1-9H
BKKBVYRYQZHHTM-UHFFFAOYSA-N
ClC1=CN=C2N(C=CC2=C1)[S](=O)(=O)C1=CC=CC=C1
C13H9ClN2O2S
ClC1=CN=C2N(C=CC2=C1)S(=O)(=O)C1=CC=CC=C1
1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine
1-(benzenesulfonyl)-5-chloro-1H-pyrrolo[2,3-b]pyridine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0004233","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"wo":2}
null
InChI=1S/C21H16F5N3O/c22-16-2-1-3-17(23)19(16)20(30)27-18-8-9-29(28-18)11-14-10-13(12-4-5-12)6-7-15(14)21(24,25)26/h1-3,6-10,12H,4-5,11H2,(H,27,28,30)
BKKCWSVSEWDCJJ-UHFFFAOYSA-N
C1CC1C2=CC(=C(C=C2)C(F)(F)F)CN3C=CC(=N3)NC(=O)C4=C(C=CC=C4F)F
C21H16F5N3O
C1CC1C2=CC(=C(C=C2)C(F)(F)F)CN3C=CC(=N3)NC(=O)C4=C(C=CC=C4F)F
N-[1-[[5-cyclopropyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide
N-(1-{[5-cyclopropyl-2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-3-yl)-2,6-difluorobenzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0003888","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000...
{"us":3}
null
InChI=1S/C25H30N4O7.C2H3N.2ClHO4.Cu/c1-28-13-24(22(31)35-5)19(17-11-15(33-3)7-9-26-17)29(2)20(18-12-16(34-4)8-10-27-18)25(14-28,21(24)30)23(32)36-6;1-2-3;2*2-1(3,4)5;/h7-12,19-20H,13-14H2,1-6H3;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
BKKDXGPUKIHYHI-UHFFFAOYSA-L
[O-][Cl](=O)(=O)=O.COC(=O)C12C[N]3(C)CC(C4C5=CC(OC)=CC=[N]5[Cu++]33([N]#CC)[N]5=CC=C(OC)C=C5C1[N]43C)(C(=O)OC)C2=O |c:19,21,35,t:15,29,31,(6.68,3.08,;6.68,1.54,;5.14,1.54,;8.22,1.54,;6.68,,;8.56,17.84,;8.09,16.38,;6.58,16.06,;5.55,17.2,;6.11,14.59,;4.7,14.28,;4.24,13.08,;3.19,14.2,;4.8,14.28,;3.97,13.02,;5.2,11.55,;5.0...
C27H33Cl2CuN5O15
null
null
null
null
null
null
InChI=1S/C44H85NO10/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-36(47)39(49)35(34-54-44-42(52)41(51)40(50)38(33-46)55-44)45-43(53)37(48)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,35-42,44,46-52H,3-16,19-34H2,1-2H3,(H,45,53)
BKKFDSTXHRQKIS-UHFFFAOYSA-N
CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCC=CCCCCCCCC)O)O)O
C44H85NO10
CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCC=CCCCCCCCC)O)O)O
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxyhexadecanamide
N-(3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docos-13-en-2-yl)-2-hydroxyhexadecanamide
{"alternativeParents":["CHEMONTID:0003861","CHEMONTID:0002125","CHEMONTID:0001498","CHEMONTID:0002207","CHEMONTID:0001096","CHEMONTID:0002012","CHEMONTID:0001661","CHEMONTID:0001663","CHEMONTID:0002286","CHEMONTID:0001656","CHEMONTID:0004140","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C8H13P/c1-2-4-6-8-7(9-8)5-3-1/h1-2,7-9H,3-6H2/b2-1-
BKKGZIGUDNHNGX-UPHRSURJSA-N
C1CC2PC2CC\C=C/1
C8H13P
null
null
(4Z)-9-phosphabicyclo[6.1.0]non-4-ene
null
null
null
InChI=1S/C24H29ClN2O3S/c1-16-20(25)9-6-10-22(16)31(29,30)26-18-11-12-21-19(13-18)24(2,3)14-23(28)27(21)15-17-7-4-5-8-17/h6,9-13,17,26H,4-5,7-8,14-15H2,1-3H3
BKKHEXQBYJPCPT-UHFFFAOYSA-N
CC1=C(C=CC=C1Cl)[S](=O)(=O)NC1=CC=C2N(CC3CCCC3)C(=O)CC(C)(C)C2=C1
C24H29ClN2O3S
null
null
3-chloro-N-[1-(cyclopentylmethyl)-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-2-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C23H17ClF6N8O8S/c1-37-6-4-5-11(37)18(40)44-19(17(39)36-43-2)45-21(41)33-16-13(47(3)42)12(14-32-20(46-35-14)23(28,29)30)34-38(16)15-10(24)7-9(8-31-15)22(25,26)27/h4-8,19H,1-3H3,(H,33,41)(H,36,39)
BKKJEDHQJLWNMW-UHFFFAOYSA-N
CONC(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)[S](C)=O)OC(=O)C1=CC=CN1C
C23H17ClF6N8O8S
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-methanesulfinyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy](methoxycarbamoyl)methyl 1-methyl-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C14H11Cl2FN2O3.C10H12N2O3S/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2;1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-5H,1-2H3,(H2,18,19);3-7,11H,1-2H3
BKKJVHWXDFFHNF-UHFFFAOYSA-N
CC(C)N1C(=O)C2=CC=CC=C2N[S]1(=O)=O.COC(=O)C1=NC(=CC(N)=C1Cl)C1=C(F)C(OC)=C(Cl)C=C1
C24H23Cl2FN4O6S
null
null
3-(propan-2-yl)-3,4-dihydro-1H-2λ⁶,1,3-benzothiadiazine-2,2,4-trione; methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
null
null
null
InChI=1S/C18H22FN5O/c1-4-15(19)16-22-17(20)24-18(23-16)21-10-13-7-5-11(2)14(9-13)8-6-12(3)25/h5,7,9,12,15,25H,4,10H2,1-3H3,(H3,20,21,22,23,24)
BKKNUOUOVXEECJ-UHFFFAOYSA-N
CCC(F)C1=NC(NCC2=CC(C#CC(C)O)=C(C)C=C2)=NC(N)=N1
C18H22FN5O
null
null
4-[5-({[4-amino-6-(1-fluoropropyl)-1,3,5-triazin-2-yl]amino}methyl)-2-methylphenyl]but-3-yn-2-ol
null
null
null
InChI=1S/C20H34NO2.HI/c1-6-15-20(4,18-13-10-9-11-14-18)19(22)23-17-12-16-21(5,7-2)8-3;/h9-11,13-14H,6-8,12,15-17H2,1-5H3;1H/q+1;/p-1
BKKOFAVCXAAWNT-UHFFFAOYSA-M
[I-].CCCC(C)(C(=O)OCCC[N+](C)(CC)CC)C1=CC=CC=C1
C20H34INO2
null
null
diethyl(methyl){3-[(2-methyl-2-phenylpentanoyl)oxy]propyl}azanium iodide
null
null
null
InChI=1S/C16H14ClN3O4S/c1-24-12-6-3-10(4-7-12)15(21)19-14-16(25(2,22)23)20-9-11(17)5-8-13(20)18-14/h3-9H,1-2H3,(H,19,21)
BKKUJNWKSZDYGV-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=O)NC1=C(N2C=C(Cl)C=CC2=N1)[S](C)(=O)=O
C16H14ClN3O4S
null
null
N-{6-chloro-3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}-4-methoxybenzamide
null
null
null
InChI=1S/C25H20F4N4O3/c1-35-19-12-18(32-25(36-2)21(19)33-11-9-14(13-33)22(26)27)15-6-3-4-8-17(15)31-24(34)20-16(23(28)29)7-5-10-30-20/h3-13,22-23H,1-2H3,(H,31,34)
BKLGHMGGLWCDQH-UHFFFAOYSA-N
COC1=CC(=NC(OC)=C1N1C=CC(=C1)C(F)F)C1=C(NC(=O)C2=C(C=CC=N2)C(F)F)C=CC=C1
C25H20F4N4O3
null
null
3-(difluoromethyl)-N-(2-{5-[3-(difluoromethyl)-1H-pyrrol-1-yl]-4,6-dimethoxypyridin-2-yl}phenyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C23H19BrF3N5O2S/c1-12-10-14(20-19(13-6-7-13)28-21(35-20)23(25,26)27)8-9-18(12)34-11-15-16(24)4-3-5-17(15)32-22(33)31(2)29-30-32/h3-5,8-10,13H,6-7,11H2,1-2H3
BKLHHWJNQKFFKA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=C(N=C(S2)C(F)(F)F)C2CC2)C(Br)=CC=C1
C23H19BrF3N5O2S
null
null
1-[3-bromo-2-({4-[4-cyclopropyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H19NO/c1-15(8-6-7-9-16(2)14-19)12-13-18-17-10-4-3-5-11-17/h3-14,18H,1-2H3/b7-6+,13-12+,15-8+,16-9+
BKLIUNHRKFDBRN-GAENVIDASA-N
C\C(C=O)=C/C=C/C=C(\C)/C=C/NC1=CC=CC=C1
C17H19NO
CC(C=O)=CC=CC=C(C)C=CNC1=CC=CC=C1
null
(2E,4E,6E,8E)-2,7-dimethyl-9-(phenylamino)nona-2,4,6,8-tetraenal
null
null
null
InChI=1S/C17H21NO4/c1-5-9-21-10-8-14-12(3)18-15(13-6-7-13)11(2)16(14)22-17(19)20-4/h1,13H,6-10H2,2-4H3
BKLMKEBECZYQKL-UHFFFAOYSA-N
COC(=O)OC1=C(C)C(=NC(C)=C1CCOCC#C)C1CC1
C17H21NO4
null
null
2-cyclopropyl-3,6-dimethyl-5-[2-(prop-2-yn-1-yloxy)ethyl]pyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C20H13F3N4/c1-11-17(9-12-5-6-15(22)19(23)20(12)26-11)27-16-4-2-3-14(21)18(16)13-7-8-24-25-10-13/h2-10,27H,1H3
BKLPDDFZRSTNAY-UHFFFAOYSA-N
CC1=NC2=C(C=CC(F)=C2F)C=C1NC1=C(C(F)=CC=C1)C1=CN=NC=C1
C20H13F3N4
null
null
7,8-difluoro-N-[3-fluoro-2-(pyridazin-4-yl)phenyl]-2-methylquinolin-3-amine
null
null
null
InChI=1S/C38H32F5N5O5S/c1-3-4-12-32-28(34(21-44)48(46-32)33-20-25(45-36(49)22-53-2)16-17-29(33)38(41,42)43)18-24-15-14-23(19-31(24)40)26-9-6-8-13-35(26)54(51,52)47-37(50)27-10-5-7-11-30(27)39/h5-11,13-17,19-20H,3-4,12,18,22H2,1-2H3,(H,45,49)(H,47,50)
BKLPZSUEEOYGMM-UHFFFAOYSA-N
CCCCC1=NN(C(=C1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4F)F)C#N)C5=C(C=CC(=C5)NC(=O)COC)C(F)(F)F
C38H32F5N5O5S
CCCCC1=NN(C(=C1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4F)F)C#N)C5=C(C=CC(=C5)NC(=O)COC)C(F)(F)F
N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
N-{[4'-({3-butyl-5-cyano-1-[5-(2-methoxyacetamido)-2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}methyl)-3'-fluoro-[1,1'-biphenyl]-2-yl]sulfonyl}-2-fluorobenzamide
{"alternativeParents":["CHEMONTID:0002019","CHEMONTID:0004551","CHEMONTID:0003098","CHEMONTID:0000031","CHEMONTID:0000285","CHEMONTID:0004233","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0000270","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:000166...
{"us":1}
null
InChI=1S/C27H24ClN3O3S/c28-21-11-9-20(10-12-21)27(32,18-31-14-13-29-26(31)35)25-17-24(34-30-25)16-19-5-4-8-23(15-19)33-22-6-2-1-3-7-22/h1-15,24,32H,16-18H2,(H,29,35)
BKLQCJFOFNUPBC-UHFFFAOYSA-N
OC(CN1C=CNC1=S)(C1=NOC(CC2=CC(OC3=CC=CC=C3)=CC=C2)C1)C1=CC=C(Cl)C=C1
C27H24ClN3O3S
OC(CN1C=CNC1=S)(C1=NOC(CC2=CC(OC3=CC=CC=C3)=CC=C2)C1)C1=CC=C(Cl)C=C1
null
1-[2-(4-chlorophenyl)-2-hydroxy-2-{5-[(3-phenoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl}ethyl]-2,3-dihydro-1H-imidazole-2-thione
null
null
null
InChI=1S/C13H19NO2/c1-13(2)8-11(15)14(12(13)16)9-10-6-4-3-5-7-10/h3-4,10H,5-9H2,1-2H3
BKLSROILJMNKPV-UHFFFAOYSA-N
CC1(C)CC(=O)N(CC2CCC=CC2)C1=O
C13H19NO2
null
null
1-[(cyclohex-3-en-1-yl)methyl]-3,3-dimethylpyrrolidine-2,5-dione
null
null
null
InChI=1S/C15H20N2O4/c1-20-13-4-2-3-12(11-13)5-6-16-14(18)15(19)17-7-9-21-10-8-17/h2-4,11H,5-10H2,1H3,(H,16,18)
BKLUUYJMKTWVJV-UHFFFAOYSA-N
COC1=CC=CC(=C1)CCNC(=O)C(=O)N2CCOCC2
C15H20N2O4
COC1=CC=CC(=C1)CCNC(=O)C(=O)N2CCOCC2
N-[2-(3-methoxyphenyl)ethyl]-2-morpholin-4-yl-2-oxoacetamide
N-[2-(3-methoxyphenyl)ethyl]-2-(morpholin-4-yl)-2-oxoacetamide
null
null
null
InChI=1S/C32H35BrN2O5S2/c1-21-8-13-24(14-9-21)41(37,38)20-27-30(42(39,40)25-15-10-22(2)11-16-25)29-7-5-4-6-18-35(29)32(27)26-19-23(33)12-17-28(26)34(3)31(32)36/h8-17,19,27,29-30H,4-7,18,20H2,1-3H3/t27-,29-,30-,32-/m1/s1
BKLVCRISYVUXSZ-KUYCYAOUSA-N
[H][C@]12CCCCCN1[C@]1([C@H](C[S](=O)(=O)C3=CC=C(C)C=C3)[C@H]2[S](=O)(=O)C2=CC=C(C)C=C2)C(=O)N(C)C2=CC=C(Br)C=C12
C32H35BrN2O5S2
null
null
(1'R,2'R,3S,9'aR)-5-bromo-1-methyl-1'-(4-methylbenzenesulfonyl)-2'-[(4-methylbenzenesulfonyl)methyl]-1,1',2,2',5',6',7',8',9',9'a-decahydrospiro[indole-3,3'-pyrrolo[1,2-a]azepin]-2-one
null
null
null
InChI=1S/C61H85N15O12/c1-31(2)23-44(70-52(79)34(7)62)54(81)73-47(26-36-29-67-41-15-10-8-13-39(36)41)57(84)72-46(25-35-18-20-38(77)21-19-35)56(83)69-43(17-12-22-66-61(64)65)53(80)75-49(28-50(63)78)58(85)71-45(24-32(3)4)55(82)74-48(59(86)76-51(33(5)6)60(87)88)27-37-30-68-42-16-11-9-14-40(37)42/h8-11,13-16,18-21,29-34,43-...
BKLVKVLOQGFKBW-NCPKSIPMSA-N
CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C(C)C)C(O)=O
C61H85N15O12
CC(C)CC(NC(=O)C(C)N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(C(C)C)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C8H8N2O3/c1-4-2-5-3-9-7(11)6(5)8(12)13-10-4/h2,6,10H,1,3H2,(H,9,11)
BKLWPKSNJMAXID-UHFFFAOYSA-N
C=C1NOC(=O)C2C(=O)NCC2=C1
C8H8N2O3
C=C1C=C2CNC(=O)C2C(=O)ON1
4-methylidene-7,8a-dihydro-6H-pyrrolo[3,4-e]oxazepine-1,8-dione
4-methylidene-1H,3H,4H,6H,7H,8H,8aH-pyrrolo[3,4-e][1,2]oxazepine-1,8-dione
null
null
null
InChI=1S/C11H15N3O4/c1-13(2)9(15)4-3-5-14-7-12-6-8(10(14)16)11(17)18/h6-7H,3-5H2,1-2H3,(H,17,18)
BKLYBPXCXRBZET-UHFFFAOYSA-N
CN(C)C(=O)CCCN1C=NC=C(C(O)=O)C1=O
C11H15N3O4
null
null
1-[3-(dimethylcarbamoyl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C15H12Cl2N2O3S/c1-19-13(10-6-3-7-23-10)11(15(21)22-19)14(20)18-9-5-2-4-8(16)12(9)17/h2-7,11,13H,1H3,(H,18,20)
BKLZQGJHOCXHMI-UHFFFAOYSA-N
CN1OC(=O)C(C1C1=CC=CS1)C(=O)NC1=C(Cl)C(Cl)=CC=C1
C15H12Cl2N2O3S
CN1OC(=O)C(C1C1=CC=CS1)C(=O)NC1=C(Cl)C(Cl)=CC=C1
null
N-(2,3-dichlorophenyl)-2-methyl-5-oxo-3-(thiophen-2-yl)-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C12H7BrClN5OS/c1-6-4-15-12(16-5-6)20-7-2-3-8(14)17-9(7)10-11(13)21-19-18-10/h2-5H,1H3
BKLZTCUQGUNGTI-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=C(Cl)C=C2)C2=C(Br)SN=N2)N=C1
C12H7BrClN5OS
null
null
2-{[2-(5-bromo-1,2,3-thiadiazol-4-yl)-6-chloropyridin-3-yl]oxy}-5-methylpyrimidine
null
null
null
InChI=1S/C15H14BrN5O2S/c1-22-12-3-4-14(23-15-17-6-10(16)7-18-15)13(5-12)21-8-11(9-24-2)19-20-21/h3-8H,9H2,1-2H3
BKMAPDQJAQNSSS-UHFFFAOYSA-N
COC1=CC(N2C=C(CSC)N=N2)=C(OC2=NC=C(Br)C=N2)C=C1
C15H14BrN5O2S
null
null
5-bromo-2-(4-methoxy-2-{4-[(methylsulfanyl)methyl]-1H-1,2,3-triazol-1-yl}phenoxy)pyrimidine
null
null
null
InChI=1S/C19H16BrN3O4/c1-4-23-19(25)17(18(27-11(3)24)14(8-21)22-23)16-10(2)9-26-15-7-12(20)5-6-13(15)16/h5-7H,4,9H2,1-3H3
BKMCVIZSJCDAPP-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(C)=O)=C(C1=O)C1=C(C)COC2=CC(Br)=CC=C12
C19H16BrN3O4
null
null
5-(7-bromo-3-methyl-2H-chromen-4-yl)-3-cyano-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C13H8N.10CO.3Os.H/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;10*1-2;;;;/h1-7,9H;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;2*+1;-1
BKMFIHBXSGDDTH-UHFFFAOYSA-N
[Os]1([Os+]23([Os+]1([H-]2)(C#[O])(C#[O])(C#[O])[N]1=CC2=CC=CC=C2C2=C1[C-]3=CC=C2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O]
C23H9NO10Os3
null
null
null
null
null
null
InChI=1S/C22H21F3N6O3S/c1-4-13-8-6-10-16(31-21(32)30(3)28-29-31)14(13)12-34-20-27-18(19(35-20)22(23,24)25)15-9-7-11-17(26-15)33-5-2/h6-11H,4-5,12H2,1-3H3
BKMLSHHWAIRDKT-UHFFFAOYSA-N
CCOC1=NC(=CC=C1)C1=C(SC(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)=N1)C(F)(F)F
C22H21F3N6O3S
null
null
1-[2-({[4-(6-ethoxypyridin-2-yl)-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H41N3O2/c1-24-6-4-15-31(23-24)16-5-21-35-29-13-11-28(12-14-29)32-17-19-33(20-18-32)30(34)27-10-9-25-7-2-3-8-26(25)22-27/h9-14,22,24H,2-8,15-21,23H2,1H3
BKMLVZCMCJRNIL-UHFFFAOYSA-N
CC1CCCN(CCCOC2=CC=C(C=C2)N2CCN(CC2)C(=O)C2=CC=C3CCCCC3=C2)C1
C30H41N3O2
CC1CCCN(C1)CCCOC2=CC=C(C=C2)N3CCN(CC3)C(=O)C4=CC5=C(CCCC5)C=C4
[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
1-{4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl}-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001984","CHEMONTID:0003359","CHEMONTID:0000048","CHEMONTID:0004670","CHEMONTID:0004742","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:000...
{"us":2}
null
InChI=1S/C18H18FN3O2S/c1-13-4-7-15(8-5-13)25(23,24)22-17(10-11-20-22)14-6-9-16(19)18(12-14)21(2)3/h4-12H,1-3H3
BKMOEQBEFHFCOP-UHFFFAOYSA-N
CN(C)C1=C(F)C=CC(=C1)C1=CC=NN1[S](=O)(=O)C1=CC=C(C)C=C1
C18H18FN3O2S
null
null
2-fluoro-N,N-dimethyl-5-[1-(4-methylbenzenesulfonyl)-1H-pyrazol-5-yl]aniline
null
null
null
InChI=1S/C29H33F8NS2/c1-5-9-19(2)10-8-11-21(4)40-26(38-22-15-14-20(3)24(30)18-22)16-17-39-25-13-7-6-12-23(25)27(31,32)28(33,34)29(35,36)37/h6-7,12-19,21H,5,8-11H2,1-4H3/b17-16+,38-26?
BKMULPWGCKJGNN-HPDLTLHMSA-N
CCCC(C)CCCC(C)SC(\C=C\SC1=C(C=CC=C1)C(F)(F)C(F)(F)C(F)(F)F)=NC1=CC(F)=C(C)C=C1
C29H33F8NS2
null
null
(2E)-N-(3-fluoro-4-methylphenyl)-3-{[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]sulfanyl}-1-[(6-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H18Cl2N2O2/c1-14-5-7-16(8-6-14)19(13-25)18(9-10-27-21(26)20(22)23)17-4-2-3-15(11-17)12-24/h2-8,11,18-20H,9-10H2,1H3/t18-,19+/m1/s1
BKMURIZVBSRKRP-MOPGFXCFSA-N
CC1=CC=C(C=C1)[C@H](C#N)[C@H](CCOC(=O)C(Cl)Cl)C1=CC(=CC=C1)C#N
C21H18Cl2N2O2
null
null
(3S,4R)-4-cyano-3-(3-cyanophenyl)-4-(4-methylphenyl)butyl 2,2-dichloroacetate
null
null
null
InChI=1S/C13H28OSi2/c1-15(2,3)10-8-13(16(4,5)6)11-12-7-9-14-12/h8,10,12-13H,7,9,11H2,1-6H3/b10-8+/t12-,13+/m0/s1
BKMUUFDHCSYTHQ-GCTWYKEXSA-N
C[Si](C)(C)\C=C\[C@H](C[C@@H]1CCO1)[Si](C)(C)C
C13H28OSi2
C[Si](C)(C)C=CC(CC1CCO1)[Si](C)(C)C
null
trimethyl[(1E,3S)-4-[(2S)-oxetan-2-yl]-3-(trimethylsilyl)but-1-en-1-yl]silane
null
null
null
InChI=1S/C19H12BrN5/c20-19-21-11-15(12-22-19)18-24-16(13-7-3-1-4-8-13)23-17(25-18)14-9-5-2-6-10-14/h1-12H
BKMUWMQCRCPIAI-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CN=C(N=C3)Br)C4=CC=CC=C4
C19H12BrN5
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CN=C(N=C3)Br)C4=CC=CC=C4
2-(2-bromopyrimidin-5-yl)-4,6-diphenyl-1,3,5-triazine
2-(2-bromopyrimidin-5-yl)-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C21H21FN2O5/c1-13-16(7-4-8-18(13)22)19-23-12-17(20(26)24(19)9-10-28-2)21(27)29-15-6-3-5-14(25)11-15/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3
BKMVGNLUYXFPHD-UHFFFAOYSA-N
COCCN1C(=O)C(=CN=C1C1=C(C)C(F)=CC=C1)C(=O)OC1=CC(=O)CCC1
C21H21FN2O5
null
null
3-oxocyclohex-1-en-1-yl 2-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C14H12F6O3S/c15-13(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)23-24(21,22)14(18,19)20/h5-8H,1-4H2
BKMWFINXGWNJLS-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C=C1)C1=C(CCCC1)O[S](=O)(=O)C(F)(F)F
C14H12F6O3S
null
null
2-[4-(trifluoromethyl)phenyl]cyclohex-1-en-1-yl trifluoromethanesulfonate
null
null
null
InChI=1S/C19H19N3O5/c1-26-9-10-27-19(23)11-17(14-4-6-16(7-5-14)22(24)25)18(12-20)15-3-2-8-21-13-15/h2-8,13,17-18H,9-11H2,1H3/t17-,18-/m1/s1
BKMYEPTXWGRBTA-YTXKPMTASA-N
COCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=CC=C1)C1=CC=C(C=C1)[N](=O)=O
C19H19N3O5
null
null
2-methoxyethyl (3S,4S)-4-cyano-3-(4-nitrophenyl)-4-(pyridin-3-yl)butanoate
null
null
null
InChI=1S/C9H10N2O4S/c1-7(13)11-16(14,15)9-4-2-8(3-5-9)10-6-12/h2-6H,1H3,(H,10,12)(H,11,13)
BKNFEYLLVHYJCA-UHFFFAOYSA-N
CC(=O)N[S](=O)(=O)C1=CC=C(NC=O)C=C1
C9H10N2O4S
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC=O
N-(4-formamidophenyl)sulfonylacetamide
N-(4-formamidobenzenesulfonyl)acetamide
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0000270","CHEMONTID:0003137","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":1}
null
InChI=1S/C18H16N4O3/c1-12-8-9-15-19-14(10-16(23)22(15)11-12)17(18(24)25-2)21-20-13-6-4-3-5-7-13/h3-11,20H,1-2H3/b21-17+
BKNFLKJGJPZEFJ-HEHNFIMWSA-N
COC(=O)C(=N\NC1=CC=CC=C1)\C1=CC(=O)N2C=C(C)C=CC2=N1
C18H16N4O3
COC(=O)C(=NNC1=CC=CC=C1)C1=CC(=O)N2C=C(C)C=CC2=N1
null
methyl (2E)-2-{7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}-2-(2-phenylhydrazin-1-ylidene)acetate
null
null
null
InChI=1S/C22H22N8O4/c1-5-15-7-6-8-17(30-22(32)28(3)26-27-30)16(15)13-34-19-10-12-29(25-19)20-18(33-4)9-11-23-21(20)24-14(2)31/h5-12H,1,13H2,2-4H3,(H,23,24,31)
BKNIFDPVFAWXTB-UHFFFAOYSA-N
COC1=CC=NC(NC(C)=O)=C1N1C=CC(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)=N1
C22H22N8O4
null
null
N-[3-(3-{[2-ethenyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-4-methoxypyridin-2-yl]acetamide
null
null
null
InChI=1S/C12H13FO2/c13-10-4-1-5-11-12(10)9(6-7-14)3-2-8-15-11/h1,4-5,7,9H,2-3,6,8H2
BKNILIURGVDJIG-UHFFFAOYSA-N
FC1=C2C(CC=O)CCCOC2=CC=C1
C12H13FO2
null
null
2-(6-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetaldehyde
null
null
null
InChI=1S/C20H19N3O4S/c1-11-8-14(18(24)15-9-23-27-19(15)13-4-5-13)12(2)20(28(3,25)26)17(11)16-6-7-21-10-22-16/h6-10,13H,4-5H2,1-3H3
BKNJBCGZHHUSOW-UHFFFAOYSA-N
CC1=CC(C(=O)C2=C(ON=C2)C2CC2)=C(C)C(=C1C1=NC=NC=C1)[S](C)(=O)=O
C20H19N3O4S
null
null
4-[4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methanesulfonyl-3,6-dimethylphenyl]pyrimidine
null
null
null
InChI=1S/C16H14N2O4S2/c1-3-9-5-7-11(23-9)15(19)13-14(18(21)22-17-13)16(20)12-8-6-10(4-2)24-12/h5-8H,3-4H2,1-2H3
BKNJYHASKAQTOS-UHFFFAOYSA-N
CCC1=CC=C(S1)C(=O)C1=NO[N](=O)=C1C(=O)C1=CC=C(CC)S1
C16H14N2O4S2
null
null
bis(5-ethylthiophene-2-carbonyl)-1,2λ⁵,5-oxadiazol-2-one
null
null
null
InChI=1S/C19H15N7/c1-12-7-9-14(10-8-12)22-18-24-25-19-23-16(13-5-3-2-4-6-13)15(11-20)17(21)26(18)19/h2-10H,21H2,1H3,(H,22,24)
BKNLGKQDJLQFOT-UHFFFAOYSA-N
CC1=CC=C(NC2=NN=C3N=C(C4=CC=CC=C4)C(C#N)=C(N)N23)C=C1
C19H15N7
null
null
5-amino-3-[(4-methylphenyl)amino]-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
null
null
null
InChI=1S/C30H24Cl2F9N5O5/c1-15(14-28(33,34)35)25(48)50-26(24(47)45(4)44(2)3)51-27(49)42-23-18(11-10-16-8-6-5-7-9-16)22(30(39,40)41)43-46(23)21-19(31)12-17(13-20(21)32)29(36,37)38/h5-9,12-13,15,26H,14H2,1-4H3,(H,42,49)
BKNORDILWZMLGX-UHFFFAOYSA-N
CC(CC(F)(F)F)C(=O)OC(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)C(=O)N(C)N(C)C
C30H24Cl2F9N5O5
null
null
[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy](N,N',N'-trimethylhydrazinecarbonyl)methyl 4,4,4-trifluoro-2-methylbutanoate
null
null
null
InChI=1S/C36H20N2S/c37-21-23-5-7-27-15-29(11-9-25(27)13-23)32-17-33(30-12-10-26-14-24(22-38)6-8-28(26)16-30)19-34(18-32)36-20-31-3-1-2-4-35(31)39-36/h1-20H
BKNOXTPRFSXCOP-UHFFFAOYSA-N
N#CC1=CC2=C(C=C1)C=C(C=C2)C1=CC(=CC(=C1)C1=CC2=CC=CC=C2S1)C1=CC2=C(C=C1)C=C(C=C2)C#N
C36H20N2S
null
null
6-[3-(1-benzothiophen-2-yl)-5-(6-cyanonaphthalen-2-yl)phenyl]naphthalene-2-carbonitrile
null
null
null
InChI=1S/C32H46N4O5/c1-5-7-17-36(29-15-16-33-28(34-29)10-6-2)30(37)20-35-19-24(23-13-14-26-27(18-23)41-21-40-26)31(32(38)39)25(35)12-9-8-11-22(3)4/h13-16,18,22,24-25,31H,5-12,17,19-21H2,1-4H3,(H,38,39)/t24-,25+,31-/m1/s1
BKNSTURTFCRUTB-UALAUUDGSA-N
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCCCC(C)C)C(O)=O)C1=CC=C2OCOC2=C1)C1=NC(CCC)=NC=C1
C32H46N4O5
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[butyl(2-propylpyrimidin-4-yl)carbamoyl]methyl}-2-(5-methylhexyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C35H46N4O6Si/c1-22-18-29(42-6)30(25-13-14-38(31(22)25)34(41)45-35(3,4)5)26(17-23(2)33(40)43-7)32-37-27-19-24(20-36)11-12-28(27)39(32)21-44-15-16-46(8,9)10/h11-14,18-19,23,26H,15-17,21H2,1-10H3
BKNUNRUTZRNBFB-UHFFFAOYSA-N
COC(=O)C(C)CC(C1=NC2=CC(=CC=C2N1COCC[Si](C)(C)C)C#N)C1=C2C=CN(C(=O)OC(C)(C)C)C2=C(C)C=C1OC
C35H46N4O6Si
CC1=CC(=C(C2=C1N(C=C2)C(=O)OC(C)(C)C)C(CC(C)C(=O)OC)C3=NC4=C(N3COCC[Si](C)(C)C)C=CC(=C4)C#N)OC
tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-methoxy-3-methyl-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate
tert-butyl 4-[1-(5-cyano-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazol-2-yl)-4-methoxy-3-methyl-4-oxobutyl]-5-methoxy-7-methyl-1H-indole-1-carboxylate
null
{"us":3}
null
InChI=1S/C26H33NO4/c1-5-8-13-24(28)30-22-15-19-17-27(4)26-18(7-3)11-10-12-20(26)21(19)16-23(22)31-25(29)14-9-6-2/h10-12,15-16H,5-9,13-14,17H2,1-4H3
BKOFSAIXJKUHCD-UHFFFAOYSA-N
CCCCC(=O)OC1=C(OC(=O)CCCC)C=C2C(CN(C)C3=C(CC)C=CC=C23)=C1
C26H33NO4
null
null
4-ethyl-5-methyl-8-(pentanoyloxy)-5,6-dihydrophenanthridin-9-yl pentanoate
null
{"wo":1}
null
InChI=1S/2C7H8NS2.2Ni/c2*9-4-6-2-1-3-7(5-10)8-6;;/h2*1-3,9H,4-5H2;;/q2*-1;;+3/p-2
BKOHAESUMSSGEQ-UHFFFAOYSA-L
C1[S-][Ni]23[S-](CC4=CC=CC1=[N]24)[Ni+3]12[S-]CC4=[N]1C(C[S-]32)=CC=C4
C14H14N2Ni2S4
null
null
null
null
null
null
InChI=1S/C18H20BrN7O4S/c1-6-25-13(9-10(2)21-25)17(28)26(18-20-22-23-24(18)4)16(27)12-7-8-14(31(5,29)30)15(19)11(12)3/h7-9H,6H2,1-5H3
BKOLFLRIKROXMO-UHFFFAOYSA-N
CCN1N=C(C)C=C1C(=O)N(C(=O)C1=C(C)C(Br)=C(C=C1)[S](C)(=O)=O)C1=NN=NN1C
C18H20BrN7O4S
null
null
3-bromo-N-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-4-methanesulfonyl-2-methyl-N-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzamide
null
null
null
InChI=1S/C3H2F3O.2Cl.Li.Zn/c4-3(5,6)2-1-7-2;;;;/h1H2;;;;/q3*-1;+1;+2
BKOMJDMVBZTJCP-UHFFFAOYSA-N
[Li+].FC(F)(F)[C-]1(CO1)[Zn++]([Cl-])[Cl-]
C3H2Cl2F3LiOZn
null
null
null
null
null
null
InChI=1S/C29H44N4O9/c1-9-32(18-21-15-16-39-19-21)26(30-33(37)38)31(8)27(36)41-25(24(35)42-29(5,6)7)40-23(34)22(28(2,3)4)17-20-13-11-10-12-14-20/h10-14,21-22,25H,9,15-19H2,1-8H3/b30-26-
BKONQGKSOHYLMO-BXVZCJGGSA-N
CCN(CC1CCOC1)C(=N/[N](=O)=O)\N(C)C(=O)OC(OC(=O)C(CC1=CC=CC=C1)C(C)(C)C)C(=O)OC(C)(C)C
C29H44N4O9
null
null
2-(tert-butoxy)-1-({[(E)-N-ethyl-N'-nitro-N-[(oxolan-3-yl)methyl]carbamimidoyl](methyl)carbamoyl}oxy)-2-oxoethyl 2-benzyl-3,3-dimethylbutanoate
null
null
null
InChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)13-6-8-15(9-7-13)20-11-14(10-19(4)5)16(21)12-20/h6-10H,11-12H2,1-5H3
BKOOPUDBBCJRLI-UHFFFAOYSA-N
CN(C)C=C1CN(CC1=O)C1=CC=C(C=C1)C(=O)OC(C)(C)C
C18H24N2O3
CN(C)C=C1CN(CC1=O)C1=CC=C(C=C1)C(=O)OC(C)(C)C
null
tert-butyl 4-{3-[(dimethylamino)methylidene]-4-oxopyrrolidin-1-yl}benzoate
null
null
null
InChI=1S/C21H21NO2/c1-14-9-10-18-17(12-20(23)24-21(18)15(14)2)13-22-11-5-7-16-6-3-4-8-19(16)22/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
BKORKZISOXSUJC-UHFFFAOYSA-N
CC1=C(C2=C(C=C1)C(=CC(=O)O2)CN3CCCC4=CC=CC=C43)C
C21H21NO2
Cc1ccc2c(CN3CCCc4ccccc43)cc(=O)oc2c1C
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one
7,8-dimethyl-4-[(1,2,3,4-tetrahydroquinolin-1-yl)methyl]-2H-chromen-2-one
{"alternativeParents":["CHEMONTID:0001715","CHEMONTID:0003410","CHEMONTID:0003901","CHEMONTID:0000481","CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C22H17N5O7/c1-12-2-4-14(5-3-12)24-22(31)34-10-15-9-26(11-23-15)18-7-13-6-16(21(29)30)20(28)25-17(13)8-19(18)27(32)33/h2-9,11H,10H2,1H3,(H,24,31)(H,25,28)(H,29,30)
BKOSOBBSPQNUFK-UHFFFAOYSA-N
CC1=CC=C(NC(=O)OCC2=CN(C=N2)C2=C(C=C3NC(=O)C(=CC3=C2)C(O)=O)[N](=O)=O)C=C1
C22H17N5O7
CC1=CC=C(NC(=O)OCC2=CN(C=N2)C2=C(C=C3NC(=O)C(=CC3=C2)C(O)=O)N(=O)=O)C=C1
6-[4-[(4-methylphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-nitro-2-oxo-1H-quinoline-3-carboxylic acid
6-[4-({[(4-methylphenyl)carbamoyl]oxy}methyl)-1H-imidazol-1-yl]-7-nitro-2-oxo-1,2-dihydroquinoline-3-carboxylic acid
{"alternativeParents":["CHEMONTID:0002552","CHEMONTID:0004714","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0002414","CHEMONTID:0001227","CHEMONTID:0004612","CHEMONTID:0001091","CHEMONTID:0001160","CHEMONTID:0002311","CHEMONTID:0003890","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:000413...
{"ep":3,"us":1}
null
InChI=1S/C47H72N10O16/c1-9-24(6)37(47(72)73)55-42(67)31-16-13-17-57(31)46(71)30(20-34(62)63)51-32(59)21-49-43(68)35(22(2)3)54-45(70)38(26(8)58)56-44(69)36(23(4)5)53-39(64)25(7)50-41(66)29(19-33(60)61)52-40(65)28(48)18-27-14-11-10-12-15-27/h10-12,14-15,22-26,28-31,35-38,58H,9,13,16-21,48H2,1-8H3,(H,49,68)(H,50,66)(H,51,...
BKOUDGRNVHRZQZ-HFFGGRDZSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)[C@@H](C)O)C(C)C)C(O)=O
C47H72N10O16
null
null
(2S,3S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carboxypropanamido]propanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-methylbutanamido]acetamido}-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
null
null
null
InChI=1S/C20H16N2O3S/c1-21-16-8-7-13(26-2)11-14(16)18(23)17(19(21)24)20(25)22-10-9-12-5-3-4-6-15(12)22/h3-11,23H,1-2H3
BKOXZJICXXTGHT-UHFFFAOYSA-N
CN1C2=C(C=C(C=C2)SC)C(=C(C1=O)C(=O)N3C=CC4=CC=CC=C43)O
C20H16N2O3S
CSc1ccc2c(c1)c(O)c(C(=O)n1ccc3ccccc31)c(=O)n2C
4-hydroxy-3-(indole-1-carbonyl)-1-methyl-6-methylsulfanylquinolin-2-one
4-hydroxy-3-(1H-indole-1-carbonyl)-1-methyl-6-(methylsulfanyl)-1,2-dihydroquinolin-2-one
{"alternativeParents":["CHEMONTID:0002013","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0001322","CHEMONTID:0002497","CHEMONTID:0002359","CHEMONTID:0003863","CHEMONTID:0004151","CHEMONTID:0001160","CHEMONTID:0002257","CHEMONTID:0003890","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:000326...
null
null
InChI=1S/C18H17Cl2NO4S2/c1-4-18(3)16(23)14(11(22)8-27(18,24)25)15-9(2)7-12(26-15)10-5-6-13(19)21-17(10)20/h5-7,23H,4,8H2,1-3H3
BKOYXXKFAZHSDS-UHFFFAOYSA-N
CCC1(C)C(O)=C(C2=C(C)C=C(S2)C2=C(Cl)N=C(Cl)C=C2)C(=O)C[S]1(=O)=O
C18H17Cl2NO4S2
null
null
4-[5-(2,6-dichloropyridin-3-yl)-3-methylthiophen-2-yl]-6-ethyl-5-hydroxy-6-methyl-3,6-dihydro-2H-1λ⁶-thiopyran-1,1,3-trione
null
null
null
InChI=1S/C24H29N5O2/c1-17-6-11-25-16-20(17)23(30)28-14-7-18(8-15-28)27-12-9-19(10-13-27)29-22-5-3-2-4-21(22)26-24(29)31/h2-6,11,16,18-19H,7-10,12-15H2,1H3,(H,26,31)
BKOZZQHXWUNDHJ-UHFFFAOYSA-N
CC1=CC=NC=C1C(=O)N1CCC(CC1)N1CCC(CC1)N1C(=O)NC2=CC=CC=C12
C24H29N5O2
CC1=C(C=NC=C1)C(=O)N2CCC(CC2)N3CCC(CC3)N4C5=CC=CC=C5NC4=O
3-[1-[1-(4-methylpyridine-3-carbonyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
1-[1'-(4-methylpyridine-3-carbonyl)-[1,4'-bipiperidin]-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
{"alternativeParents":["CHEMONTID:0000335","CHEMONTID:0001322","CHEMONTID:0002357","CHEMONTID:0004152","CHEMONTID:0002448","CHEMONTID:0002311","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000032...
{"ca":1,"us":1,"wo":1}
null
InChI=1S/C58H37NO/c1-2-11-38(12-3-1)39-21-23-40(24-22-39)41-25-29-43(30-26-41)59(45-33-34-52-51-17-8-9-20-56(51)60-57(52)37-45)44-31-27-42(28-32-44)46-13-4-5-14-47(46)50-35-36-55-49-16-7-6-15-48(49)53-18-10-19-54(50)58(53)55/h1-37H
BKPGMMCDCQNWHT-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C(C=CC=C1)C1=C2C=CC=C3C4=CC=CC=C4C(C=C1)=C23
C58H37NO
null
null
N-(4-{[1,1'-biphenyl]-4-yl}phenyl)-N-[2'-(fluoranthen-3-yl)-[1,1'-biphenyl]-4-yl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C25H30F3N3O4S/c1-15-8-24(20-18(2-7-34-24)19(14-32)21(36-20)25(26,27)28)5-6-30(15)11-16-10-29-31(12-16)13-17-9-23(3-4-23)22(33)35-17/h10,12,15,17,32H,2-9,11,13-14H2,1H3/t15-,17?,24+/m0/s1
BKPHUSMUVCBCQY-NMCMAXJUSA-N
C[C@H]1C[C@]2(CCN1CC3=CN(N=C3)CC4CC5(CC5)C(=O)O4)C6=C(CCO2)C(=C(S6)C(F)(F)F)CO
C25H30F3N3O4S
CC1CC2(CCN1CC3=CN(N=C3)CC4CC5(CC5)C(=O)O4)C6=C(CCO2)C(=C(S6)C(F)(F)F)CO
6-[[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-5-oxaspiro[2.4]heptan-4-one
6-[(4-{[(4R,6S)-3'-(hydroxymethyl)-6-methyl-2'-(trifluoromethyl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl]methyl}-1H-pyrazol-1-yl)methyl]-5-oxaspiro[2.4]heptan-4-one
null
null
null
InChI=1S/C32H37FN2O6/c1-18(2)14-26-24(16-34-31(39)41-32(5,6)7)28(22-11-8-19(3)9-12-22)27(20(4)35-26)30(38)40-17-21-10-13-23(29(36)37)25(33)15-21/h8-13,15,18H,14,16-17H2,1-7H3,(H,34,39)(H,36,37)
BKPJLOJENZPADA-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=C(C(=NC(=C2C(=O)OCC3=CC(=C(C=C3)C(=O)O)F)C)CC(C)C)CNC(=O)OC(C)(C)C
C32H37FN2O6
CC1=CC=C(C=C1)C2=C(C(=NC(=C2C(=O)OCC3=CC(=C(C=C3)C(=O)O)F)C)CC(C)C)CNC(=O)OC(C)(C)C
2-fluoro-4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid
4-{[5-({[(tert-butoxy)carbonyl]amino}methyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyloxy]methyl}-2-fluorobenzoic acid
{"alternativeParents":["CHEMONTID:0003101","CHEMONTID:0001097","CHEMONTID:0003097","CHEMONTID:0002414","CHEMONTID:0002565","CHEMONTID:0003072","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0001100","CHEMONTID:0004152","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:000123...
{"ep":1,"no":1,"us":1,"wo":1}
null
InChI=1S/C10H18OSi2/c1-7-12(5,8-2)11-13(6,9-3)10-4/h7-10H,1-4H2,5-6H3
BKPKTOIGWIYKJZ-UHFFFAOYSA-N
C[Si](C=C)(C=C)O[Si](C)(C=C)C=C
C10H18OSi2
C[Si](C=C)(C=C)O[Si](C)(C=C)C=C
[bis(ethenyl)-methylsilyl]oxy-bis(ethenyl)-methylsilane
{[diethenyl(methyl)silyl]oxy}diethenylmethylsilane
{"intermediateNodes":["CHEMONTID:0004446"],"alternativeParents":["CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0004603","CHEMONTID:0004150"],"substituents":["Disiloxane","Organoheterosilane","Organic metalloid salt","Organic oxygen compound","Hydrocarbon derivative","Organic salt","Aliphatic acyclic compound"],"su...
{"de":18,"fi":5,"ch":1,"jp":128,"cz":1,"za":1,"wo":55,"cn":43,"ep":66,"gb":7,"ca":11,"us":136}
null
InChI=1S/C14H22O2S/c1-2-3-4-5-6-7-8-11-16-14(15)13-10-9-12-17-13/h9-10,12H,2-8,11H2,1H3
BKPPJQMVZLHMFT-UHFFFAOYSA-N
CCCCCCCCCOC(=O)C1=CC=CS1
C14H22O2S
CCCCCCCCCOC(=O)C1=CC=CS1
nonyl thiophene-2-carboxylate
nonyl thiophene-2-carboxylate
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002017","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0002017...
null
null
InChI=1S/C25H33N7O3/c1-14(2)13-35-25(34)32-18-5-6-19(32)10-17(9-18)27-24-20-7-4-16(12-33)26-21(20)11-22(29-24)28-23-8-15(3)30-31-23/h4,7-8,11,14,17-19,33H,5-6,9-10,12-13H2,1-3H3,(H3,27,28,29,30,31)/t17-,18-,19+
BKPSEPQUSKKXDD-LDLYASANSA-N
[H][C@]12CC[C@]([H])(C[C@H](C1)NC1=NC(NC3=NNC(C)=C3)=CC3=C1C=CC(CO)=N3)N2C(=O)OCC(C)C
C25H33N7O3
[H]C12CCC([H])(CC(C1)NC1=NC(NC3=NNC(C)=C3)=CC3=C1C=CC(CO)=N3)N2C(=O)OCC(C)C
null
2-methylpropyl (1R,3S,5S)-3-{[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino}-8-azabicyclo[3.2.1]octane-8-carboxylate
null
{"wo":1,"us":1}
null
InChI=1S/C34H39N3O6/c1-3-4-16-35(34(40)37-17-15-23-7-5-6-8-28(23)37)18-19-36-21-27(25-11-14-29-30(20-25)43-22-42-29)31(33(38)39)32(36)24-9-12-26(41-2)13-10-24/h5-14,20,27,31-32H,3-4,15-19,21-22H2,1-2H3,(H,38,39)/t27-,31-,32+/m1/s1
BKPVIXJWOBKGIN-DJRHHXTDSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=CC=C2OCOC2=C1)C(=O)N1CCC2=CC=CC=C12
C34H39N3O6
CCCCN(CCN1CC(C(C1C1=CC=C(OC)C=C1)C(O)=O)C1=CC=C2OCOC2=C1)C(=O)N1CCC2=CC=CC=C12
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[butyl(2,3-dihydro-1H-indole-1-carbonyl)amino]ethyl}-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C20H28N2O2/c1-4-16-19(15-11-12-15)22-18(5-2)17(20(16)24-14(3)23)10-8-6-7-9-13-21/h15H,4-12H2,1-3H3
BKPVSPLJFJDNMP-UHFFFAOYSA-N
CCC1=NC(C2CC2)=C(CC)C(OC(C)=O)=C1CCCCCC#N
C20H28N2O2
null
null
3-(5-cyanopentyl)-6-cyclopropyl-2,5-diethylpyridin-4-yl acetate
null
null
null
InChI=1S/C23H23N3O3/c1-16-21(22(29)26(24(16)3)18-12-8-5-9-13-18)25-19(27)14-23(2,15-20(25)28)17-10-6-4-7-11-17/h4-13H,14-15H2,1-3H3
BKPVVEODPYSWJU-UHFFFAOYSA-N
CN1N(C(=O)C(N2C(=O)CC(C)(CC2=O)C2=CC=CC=C2)=C1C)C1=CC=CC=C1
C23H23N3O3
null
null
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-methyl-4-phenylpiperidine-2,6-dione
null
null
null
InChI=1S/C13H16N2O4/c1-8-7-13(2,12(16)19-3)14-11-6-9(15(17)18)4-5-10(8)11/h4-6,8,14H,7H2,1-3H3
BKPWRDNGVZQEOI-UHFFFAOYSA-N
CC1CC(NC2=C1C=CC(=C2)[N+](=O)[O-])(C)C(=O)OC
C13H16N2O4
CC1CC(NC2=C1C=CC(=C2)[N+](=O)[O-])(C)C(=O)OC
methyl 2,4-dimethyl-7-nitro-3,4-dihydro-1H-quinoline-2-carboxylate
methyl 2,4-dimethyl-7-nitro-1,2,3,4-tetrahydroquinoline-2-carboxylate
null
null
null
InChI=1S/C28H27ClF4N2O8S/c1-15-6-7-21(20(10-15)43-16(2)26(38)42-14-25(37)41-9-5-8-40-4)44-22-12-19(18(30)11-17(22)29)35-24(36)13-23(28(31,32)33)34(3)27(35)39/h6-7,10-13,16H,5,8-9,14H2,1-4H3
BKPZSVJFACHLOE-UHFFFAOYSA-N
COCCCOC(=O)COC(=O)C(C)OC1=C(SC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC(C)=C1
C28H27ClF4N2O8S
null
null
2-(3-methoxypropoxy)-2-oxoethyl 2-[2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-5-methylphenoxy]propanoate
null
null
null
InChI=1S/C16H23NO5SSi/c1-22-16(19)11-13-9-12-10-14(18)5-6-15(12)17(13)23(20,21)7-8-24(2,3)4/h5-6,9-10,18H,7-8,11H2,1-4H3
BKQAIROMAKCOFD-UHFFFAOYSA-N
COC(=O)CC1=CC2=CC(O)=CC=C2N1[S](=O)(=O)CC[Si](C)(C)C
C16H23NO5SSi
COC(=O)CC1=CC2=CC(O)=CC=C2N1S(=O)(=O)CC[Si](C)(C)C
methyl 2-[5-hydroxy-1-(2-trimethylsilylethylsulfonyl)indol-2-yl]acetate
methyl 2-{5-hydroxy-1-[2-(trimethylsilyl)ethanesulfonyl]-1H-indol-2-yl}acetate
{"alternativeParents":["CHEMONTID:0004162","CHEMONTID:0002497","CHEMONTID:0004646","CHEMONTID:0002257","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0000270","CHEMONTID:0003416","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0003998","CHEMONTID:0000278","CHEMONTID:0004150","CHEMONTID:0003195","CHEMONTID:000183...
null
null
InChI=1S/C8H12N2S/c1-3-6(4-2)7-5-10-8(9)11-7/h3,5H,4H2,1-2H3,(H2,9,10)
BKQKCDMJHCRSTL-UHFFFAOYSA-N
CCC(=CC)C1=CN=C(S1)N
C8H12N2S
CCC(=CC)C1=CN=C(S1)N
5-pent-2-en-3-yl-1,3-thiazol-2-amine
5-(pent-2-en-3-yl)-1,3-thiazol-2-amine
null
{"ca":1}
null
InChI=1S/C14H18ClN5O2/c15-13-12(16)14(18-9-17-13)19-10-1-3-11(4-2-10)20(5-7-21)6-8-22/h1-4,9,21-22H,5-8,16H2,(H,17,18,19)
BKQKIKCJJPGAMC-UHFFFAOYSA-N
NC1=C(Cl)N=CN=C1NC1=CC=C(C=C1)N(CCO)CCO
C14H18ClN5O2
null
null
2-({4-[(5-amino-6-chloropyrimidin-4-yl)amino]phenyl}(2-hydroxyethyl)amino)ethan-1-ol
null
null
null
InChI=1S/C17H13ClFN7O3/c1-28-13-5-7-20-16(19)15(13)25-8-6-14(22-25)29-9-10-11(18)3-2-4-12(10)26-17(27)21-23-24-26/h2-8H,9H2,1H3,(H,21,24,27)
BKQNYMLLXIIKBB-UHFFFAOYSA-N
COC1=CC=NC(F)=C1N1C=CC(OCC2=C(C=CC=C2Cl)N2N=NNC2=O)=N1
C17H13ClFN7O3
COC1=CC=NC(F)=C1N1C=CC(OCC2=C(C=CC=C2Cl)N2N=NNC2=O)=N1
null
1-[3-chloro-2-({[1-(2-fluoro-4-methoxypyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H27FN8O2/c1-42-17-22-14-29(40(38-22)28-15-24-20(13-26(28)33)8-9-36-30(24)34)31(41)37-27-7-6-19(12-25(27)32)23-5-3-2-4-21(23)16-39-11-10-35-18-39/h2-15,18H,16-17,33H2,1H3,(H2,34,36)(H,37,41)
BKQOHRXRAJUMDG-UHFFFAOYSA-N
COCC1=NN(C(=C1)C(=O)NC1=C(F)C=C(C=C1)C1=C(CN2C=CN=C2)C=CC=C1)C1=CC2=C(C=CN=C2N)C=C1N
C31H27FN8O2
null
null
1-(1,6-diaminoisoquinolin-7-yl)-N-{3-fluoro-2'-[(1H-imidazol-1-yl)methyl]-[1,1'-biphenyl]-4-yl}-3-(methoxymethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C20H14F4N2O2/c21-17-6-2-5-15(18(17)22)14(7-8-28-20(27)19(23)24)16(11-26)13-4-1-3-12(9-13)10-25/h1-6,9,14,16,19H,7-8H2/t14-,16+/m0/s1
BKQPMSOAVBYBCW-GOEBONIOSA-N
FC(F)C(=O)OCC[C@H]([C@H](C#N)C1=CC(=CC=C1)C#N)C1=C(F)C(F)=CC=C1
C20H14F4N2O2
null
null
(3R,4S)-4-cyano-4-(3-cyanophenyl)-3-(2,3-difluorophenyl)butyl 2,2-difluoroacetate
null
null
null
InChI=1S/C23H27BrF3NO3/c1-10-6-7-14-15(28(10)21(30)23(25,26)27)8-11-9-22(14)18-16(11)12-4-2-3-5-13(12)19(24)17(18)20(29)31-22/h10-16,19H,2-9H2,1H3/t10-,11-,12+,13+,14+,15+,16-,19?,22+/m0/s1
BKQPXNCDHIZZHF-YLQMRCSGSA-N
[H][C@]12C[C@@]3(OC(=O)C4=C3[C@]1([H])[C@]1([H])CCCC[C@@]1([H])C4Br)[C@]1([H])CC[C@H](C)N(C(=O)C(F)(F)F)[C@]1([H])C2
C23H27BrF3NO3
[H]C12CC3(OC(=O)C4=C3C1([H])C1([H])CCCCC1([H])C4Br)C1([H])CCC(C)N(C(=O)C(F)(F)F)C1([H])C2
null
(1R,6R,11S,12S,13S,15R,17S,20R)-5-bromo-17-methyl-16-(2,2,2-trifluoroacetyl)-2-oxa-16-azahexacyclo[10.8.1.1¹,¹³.0⁴,²¹.0⁶,¹¹.0¹⁵,²⁰]docos-4(21)-en-3-one
null
null
null
InChI=1S/C9H16O/c1-3-4-6-9(2)7-5-8-10/h3,7,10H,1,4-6,8H2,2H3/b9-7-
BKQQBTQBQYPOPU-CLFYSBASSA-N
C/C(=C/CCO)/CCC=C
C9H16O
CC(=CCCO)CCC=C
(3Z)-4-methylocta-3,7-dien-1-ol
(3Z)-4-methylocta-3,7-dien-1-ol
null
null
null
InChI=1S/C60H66O6/c1-31-19-43(20-32(2)55(31)61-13)49-50(44-21-33(3)56(62-14)34(4)22-44)52(46-25-37(7)58(64-16)38(8)26-46)54(48-29-41(11)60(66-18)42(12)30-48)53(47-27-39(9)59(65-17)40(10)28-47)51(49)45-23-35(5)57(63-15)36(6)24-45/h19-30H,1-18H3
BKQQLKGGSHXQSG-UHFFFAOYSA-N
COC1=C(C)C=C(C=C1C)C1=C(C2=CC(C)=C(OC)C(C)=C2)C(C2=CC(C)=C(OC)C(C)=C2)=C(C2=CC(C)=C(OC)C(C)=C2)C(C2=CC(C)=C(OC)C(C)=C2)=C1C1=CC(C)=C(OC)C(C)=C1
C60H66O6
null
null
4'-methoxy-2,3,4,5,6-pentakis(4-methoxy-3,5-dimethylphenyl)-3',5'-dimethyl-1,1'-biphenyl
null
null
null
InChI=1S/C49H29N3OS/c1-3-10-31(11-4-1)42-28-36-23-21-32-20-18-30-19-22-35(27-41(30)45(32)46(36)53-42)34-14-9-15-37(26-34)48-50-47(33-12-5-2-6-13-33)51-49(52-48)38-24-25-40-39-16-7-8-17-43(39)54-44(40)29-38/h1-29H
BKQQXHCTTIDMME-UHFFFAOYSA-N
O1C(=CC2=CC=C3C=CC4=CC=C(C=C4C3=C12)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=CC=CC=C1)C1=CC=CC=C1
C49H29N3OS
null
null
2-phenyl-4-(3-{2-phenylphenanthro[4,3-b]furan-10-yl}phenyl)-6-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-1,3,5-triazine
null
null
null
InChI=1S/C25H32O6S/c1-6-30-22(31-7-2)20-12-8-18(9-13-20)16-25(23(26)28-3,24(27)29-4)17-19-10-14-21(32-5)15-11-19/h8-15,22H,6-7,16-17H2,1-5H3
BKQVIDGITPHPQZ-UHFFFAOYSA-N
CCOC(OCC)C1=CC=C(CC(CC2=CC=C(SC)C=C2)(C(=O)OC)C(=O)OC)C=C1
C25H32O6S
CCOC(OCC)C1=CC=C(CC(CC2=CC=C(SC)C=C2)(C(=O)OC)C(=O)OC)C=C1
dimethyl 2-[[4-(diethoxymethyl)phenyl]methyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
1,3-dimethyl 2-{[4-(diethoxymethyl)phenyl]methyl}-2-{[4-(methylsulfanyl)phenyl]methyl}propanedioate
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{"us":1,"wo":1}
null
InChI=1S/C18H20F3N3O2S2/c1-24-16(13-5-3-2-4-6-13)22-23-17(24)28(26)11-15(25)12-7-9-14(10-8-12)27-18(19,20)21/h7-10,13H,2-6,11H2,1H3
BKQWSJSCQHFJPC-UHFFFAOYSA-N
CN1C(=NN=C1[S](=O)CC(=O)C1=CC=C(SC(F)(F)F)C=C1)C1CCCCC1
C18H20F3N3O2S2
null
null
2-[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfinyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}ethan-1-one
null
null
null