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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C15H14O5/c1-15(2)14(20-15)12(17)11-9(18-3)6-4-8-5-7-10(16)19-13(8)11/h4-7,14H,1-3H3
AVECQAZFKSEUAB-UHFFFAOYSA-N
CC1(C(O1)C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC)C
C15H14O5
CC1(C(O1)C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC)C
8-(3,3-dimethyloxirane-2-carbonyl)-7-methoxychromen-2-one
8-(3,3-dimethyloxirane-2-carbonyl)-7-methoxy-2H-chromen-2-one
null
null
null
InChI=1S/C19H19F4N5O/c1-11-9-15(28-7-5-16(20)25-28)12(2)8-13(11)4-6-24-18(29)14-10-27(3)26-17(14)19(21,22)23/h5,7-10H,4,6H2,1-3H3,(H,24,29)
AVECXRJSFLESBS-UHFFFAOYSA-N
CN1C=C(C(=O)NCCC2=C(C)C=C(N3C=CC(F)=N3)C(C)=C2)C(=N1)C(F)(F)F
C19H19F4N5O
null
null
N-{2-[4-(3-fluoro-1H-pyrazol-1-yl)-2,5-dimethylphenyl]ethyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C8H5F9O/c1-2-18-4-3(7(13,14)15)5(9,10)8(16,17)6(4,11)12/h2H2,1H3
AVEGEXVWIQDWPG-UHFFFAOYSA-N
CCOC1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F
C8H5F9O
null
null
1-ethoxy-3,3,4,4,5,5-hexafluoro-2-(trifluoromethyl)cyclopent-1-ene
null
null
null
InChI=1S/C31H38N4O8S/c1-30(2,3)42-28(38)34-23(17-40-7)26-32-20(18-44-26)13-14-25(36)33-22(27(37)41-8)15-19-16-35(29(39)43-31(4,5)6)24-12-10-9-11-21(19)24/h9-16,18,23H,17H2,1-8H3,(H,33,36)(H,34,38)/b14-13+,22-15-
AVEGFPNNLBSTLT-ZGRZGVOLSA-N
COCC(NC(=O)OC(C)(C)C)C1=NC(\C=C\C(=O)N\C(=C/C2=CN(C(=O)OC(C)(C)C)C3=CC=CC=C23)C(=O)OC)=CS1
C31H38N4O8S
COCC(NC(=O)OC(C)(C)C)C1=NC(C=CC(=O)NC(=CC2=CN(C(=O)OC(C)(C)C)C3=CC=CC=C23)C(=O)OC)=CS1
null
tert-butyl 3-[(1Z)-2-[(2E)-3-[2-(1-{[(tert-butoxy)carbonyl]amino}-2-methoxyethyl)-1,3-thiazol-4-yl]prop-2-enamido]-3-methoxy-3-oxoprop-1-en-1-yl]-1H-indole-1-carboxylate
null
null
null
InChI=1S/C25H28F5NS2/c1-3-4-5-6-7-9-18(2)33-23(31-20-14-12-19(26)13-15-20)16-17-32-22-11-8-10-21(24(22)27)25(28,29)30/h8,10-18H,3-7,9H2,1-2H3/b17-16+,31-23?
AVEGXNIXHRIPSU-RCHJBXRHSA-N
CCCCCCCC(C)SC(\C=C\SC1=C(F)C(=CC=C1)C(F)(F)F)=NC1=CC=C(F)C=C1
C25H28F5NS2
null
null
(2E)-3-{[2-fluoro-3-(trifluoromethyl)phenyl]sulfanyl}-N-(4-fluorophenyl)-1-(nonan-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C22H17N2O.2C13H12N.Ir/c1-22(2,3)15-9-10-24-19(12-15)18-6-4-5-17-16-8-7-14(13-23)11-20(16)25-21(17)18;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-5,7-12H,1-3H3;2*3-6,8-9H,1-2H3;/q3*-1;+3/i11D;2*1D3;
AVEHBHOUBCYQME-OOETWGTRSA-N
[2H]C1=C2OC3=C4C5=CC(=CC=[N]5[Ir+3]567([C-]4=CC=C3C2=CC=C1C#N)[C-]1=CC(=CC=C1C1=CC=C(C)C=[N]51)C([2H])([2H])[2H])C(C)(C)C.[2H]C([2H])([2H])C1=CC=C(C2=CC=C(C)C=[N]62)[C-]7=C1 |c:1,4,8,10,15,17,21,23,30,32,t:6,28,35,37,40,55,57,59,61,64,69,(3.79,8.21,;3.79,6.79,;5.13,6.02,;6.47,6.79,;7.8,6.02,;9.13,6.79,;9.13,8.33,;7.8,9...
C48H41IrN4O
null
null
null
null
null
null
InChI=1S/C18H16BrF3N4O3S2/c1-4-30-16-14(24-17-23-13(19)11(9-26(16)17)18(20,21)22)25(2)15(27)10-7-5-6-8-12(10)31(3,28)29/h5-9H,4H2,1-3H3
AVEIXTUJCNGNTE-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(Br)C(=CN12)C(F)(F)F)N(C)C(=O)C1=C(C=CC=C1)[S](C)(=O)=O
C18H16BrF3N4O3S2
null
null
N-[7-bromo-3-(ethylsulfanyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-2-methanesulfonyl-N-methylbenzamide
null
null
null
InChI=1S/C14H20F3N3O3/c15-14(16,17)12-8-13(23-10-3-5-19(21)6-4-10)20(18-12)9-11-2-1-7-22-11/h8,10-11,21H,1-7,9H2
AVEJWIMOBDDYRU-UHFFFAOYSA-N
ON1CCC(CC1)OC1=CC(=NN1CC1CCCO1)C(F)(F)F
C14H20F3N3O3
ON1CCC(CC1)OC1=CC(=NN1CC1CCCO1)C(F)(F)F
null
4-({1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl}oxy)piperidin-1-ol
null
null
null
InChI=1S/C20H13Cl2F4N5O4S/c1-30-19(32)31(29-28-30)13-4-3-5-15(36-20(24,25)26)10(13)8-34-14-7-11(21)9(6-12(14)22)17-27-18(33-2)16(23)35-17/h3-7H,8H2,1-2H3
AVELINFPTVPHDS-UHFFFAOYSA-N
COC1=C(F)OC(=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C20H13Cl2F4N5O4S
null
null
1-(2-{[2,5-dichloro-4-(5-fluoro-4-methoxy-1,3-oxazol-2-yl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H48N6O9S/c1-8-13(4)19(25(39)28-14(5)21(35)32-20(15(6)34)26(40)41)31-24(38)18(12(2)3)30-23(37)17(11-33)29-22(36)16(27)9-10-42-7/h12-20,33-34H,8-11,27H2,1-7H3,(H,28,39)(H,29,36)(H,30,37)(H,31,38)(H,32,35)(H,40,41)/t13-,14-,15+,16-,17-,18-,19-,20-/m0/s1
AVELYFAWBLCLON-UYEYMFBJSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCSC)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C26H48N6O9S
null
null
(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-methylpentanamido]propanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C15H17Cl2N3O2S/c1-20-14(11-4-5-11)18-19-15(20)23(21,22)8-2-3-10-6-7-12(16)9-13(10)17/h6-7,9,11H,2-5,8H2,1H3
AVEMQRQCOCLXLF-UHFFFAOYSA-N
CN1C(=NN=C1[S](=O)(=O)CCCC1=C(Cl)C=C(Cl)C=C1)C1CC1
C15H17Cl2N3O2S
null
null
3-cyclopropyl-5-[3-(2,4-dichlorophenyl)propanesulfonyl]-4-methyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C28H27F3N6O5S/c1-2-42-23-5-3-4-20(17-23)6-7-21-16-22(19-32-18-21)27(39)37-13-11-36(12-14-37)25-9-8-24(33-34-25)26(38)35-43(40,41)15-10-28(29,30)31/h3-5,8-9,16-19H,2,10-15H2,1H3,(H,35,38)
AVENIVPBRHKOSA-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C#CC2=CC(=CN=C2)C(=O)N3CCN(CC3)C4=NN=C(C=C4)C(=O)NS(=O)(=O)CCC(F)(F)F
C28H27F3N6O5S
CCOC1=CC=CC(=C1)C#CC2=CC(=CN=C2)C(=O)N3CCN(CC3)C4=NN=C(C=C4)C(=O)NS(=O)(=O)CCC(F)(F)F
6-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
6-(4-{5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl}piperazin-1-yl)-N-(3,3,3-trifluoropropanesulfonyl)pyridazine-3-carboxamide
null
null
null
InChI=1S/C15H7F5N4O3/c16-13(17)7-3-21-14(22-4-7)27-10-2-1-8(5-25)23-11(10)9-6-26-24-12(9)15(18,19)20/h1-6,13H
AVEOWKHRHFLVEI-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=C(C=O)C=C2)C2=CON=C2C(F)(F)F)N=C1
C15H7F5N4O3
FC(F)C1=CN=C(OC2=C(N=C(C=O)C=C2)C2=CON=C2C(F)(F)F)N=C1
null
5-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}-6-[3-(trifluoromethyl)-1,2-oxazol-4-yl]pyridine-2-carbaldehyde
null
null
null
InChI=1S/C15H11FN6O2/c1-22-8-10(20-15(22)23-2)13-11(3-4-12(16)21-13)24-14-18-6-9(5-17)7-19-14/h3-4,6-8H,1-2H3
AVEULRIHIGTIAO-UHFFFAOYSA-N
COC1=NC(=CN1C)C1=C(OC2=NC=C(C=N2)C#N)C=CC(F)=N1
C15H11FN6O2
null
null
2-{[6-fluoro-2-(2-methoxy-1-methyl-1H-imidazol-4-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C26H40N2O2/c1-4-6-8-10-11-13-21-29-24-17-15-23(16-18-24)25-19-20-26(28-27-25)30-22(3)14-12-9-7-5-2/h15-20,22H,4-14,21H2,1-3H3
AVEWIVHYSWKADY-UHFFFAOYSA-N
CCCCCCCCOC1=CC=C(C=C1)C1=CC=C(OC(C)CCCCCC)N=N1
C26H40N2O2
CCCCCCCCOC1=CC=C(C=C1)C1=CC=C(OC(C)CCCCCC)N=N1
null
3-(octan-2-yloxy)-6-[4-(octyloxy)phenyl]pyridazine
null
null
null
InChI=1S/C52H33NO2/c1-3-13-34(14-4-1)40-18-9-10-22-46(40)53(39-30-32-47-45(33-39)44-31-27-36-17-7-8-19-43(36)52(44)55-47)38-28-25-37(26-29-38)42-21-12-24-49-51(42)50-41(20-11-23-48(50)54-49)35-15-5-2-6-16-35/h1-33H
AVEXUHBVWBWJAK-UHFFFAOYSA-N
O1C2=CC=CC(=C2C2=C(C=CC=C12)C1=CC=C(C=C1)N(C1=CC=C2OC3=C4C=CC=CC4=CC=C3C2=C1)C1=C(C=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C52H33NO2
O1C2=CC=CC(=C2C2=C(C=CC=C12)C1=CC=C(C=C1)N(C1=CC=C2OC3=C4C=CC=CC4=CC=C3C2=C1)C1=C(C=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
N-{[1,1'-biphenyl]-2-yl}-N-(4-{13-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-13-amine
null
null
null
InChI=1S/C10H9NO3S/c1-2-6(12)8-9(11-14-10(8)13)7-4-3-5-15-7/h3-5,13H,2H2,1H3
AVEYIFXOCPURFS-UHFFFAOYSA-N
CCC(=O)C1=C(O)ON=C1C1=CC=CS1
C10H9NO3S
null
null
1-[5-hydroxy-3-(thiophen-2-yl)-1,2-oxazol-4-yl]propan-1-one
null
null
null
InChI=1S/C14H11BN4O6/c20-15-13-4-9(14(19(23)24)5-10(13)8-25-15)7-16-17-11-2-1-3-12(6-11)18(21)22/h1-7,17,20H,8H2
AVEYUWQTKQAUHL-UHFFFAOYSA-N
OB1OCC2=CC(=C(C=NNC3=CC(=CC=C3)[N](=O)=O)C=C12)[N](=O)=O
C14H11BN4O6
null
null
5-nitro-6-{[2-(3-nitrophenyl)hydrazin-1-ylidene]methyl}-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C24H21ClN8O2S/c1-2-27-13-19-28-8-9-33(19)17-7-6-16(29-12-17)11-18(34)20-21(36-23(25)30-20)14-4-3-5-15(10-14)22-31-32-24(26)35-22/h3-10,12,27H,2,11,13H2,1H3,(H2,26,32)
AVEZFTJYTLZWKX-UHFFFAOYSA-N
CCNCC1=NC=CN1C1=CC=C(CC(=O)C2=C(SC(Cl)=N2)C2=CC(=CC=C2)C2=NN=C(N)O2)N=C1
C24H21ClN8O2S
null
null
1-{5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-2-chloro-1,3-thiazol-4-yl}-2-(5-{2-[(ethylamino)methyl]-1H-imidazol-1-yl}pyridin-2-yl)ethan-1-one
null
null
null
InChI=1S/C19H20O4S/c1-4-23-19(21)15-10-9-14-16(11(2)24-18(14)15)17(20)12-5-7-13(22-3)8-6-12/h5-8,15H,4,9-10H2,1-3H3
AVFFPWRNCAQUGL-UHFFFAOYSA-N
CCOC(=O)C1CCC2=C1SC(C)=C2C(=O)C1=CC=C(OC)C=C1
C19H20O4S
null
null
ethyl 3-(4-methoxybenzoyl)-2-methyl-4H,5H,6H-cyclopenta[b]thiophene-6-carboxylate
null
null
null
InChI=1S/C19H19ClN2O2S/c1-12-5-3-8-19(22-25-23)18(12)11-24-21-13(2)17-10-15(20)9-14-6-4-7-16(14)17/h3,5,8-10H,4,6-7,11H2,1-2H3
AVFJVCKVWLHEDP-UHFFFAOYSA-N
CC(=NOCC1=C(C=CC=C1C)N=[S]=O)C1=C2CCCC2=CC(Cl)=C1
C19H19ClN2O2S
null
null
[1-(6-chloro-2,3-dihydro-1H-inden-4-yl)ethylidene]({2-methyl-6-[(oxo-λ⁴-sulfanylidene)amino]phenyl}methoxy)amine
null
null
null
InChI=1S/C22H22ClN5O3S2/c1-12-10-17(13(2)9-14(12)19-20(30-4)33-21(23)24-19)31-11-15-16(7-6-8-18(15)32-5)28-22(29)27(3)25-26-28/h6-10H,11H2,1-5H3
AVFKKBWITHEINX-UHFFFAOYSA-N
COC1=C(N=C(Cl)S1)C1=CC(C)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1C
C22H22ClN5O3S2
null
null
1-(2-{[4-(2-chloro-5-methoxy-1,3-thiazol-4-yl)-2,5-dimethylphenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H13Cl2F3N2O2/c1-9-4-11(8-25-17(9)20)13(7-24)12(6-16(26)27-18(22)23)10-2-3-15(21)14(19)5-10/h2-5,8,12-13,18H,6H2,1H3/t12-,13+/m0/s1
AVFPOZPNZGMVFB-QWHCGFSZSA-N
CC1=CC(=CN=C1Cl)[C@@H](C#N)[C@@H](CC(=O)OC(F)F)C1=CC(Cl)=C(F)C=C1
C18H13Cl2F3N2O2
null
null
difluoromethyl (3R,4S)-3-(3-chloro-4-fluorophenyl)-4-(6-chloro-5-methylpyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C22H21N5O5/c1-5-30-21(23-20-11-15-9-10-16(29-4)12-19(15)32-20)31-13-17-14(2)7-6-8-18(17)27-22(28)26(3)24-25-27/h5-12H,1,13H2,2-4H3
AVFQDMLQOROAIC-UHFFFAOYSA-N
COC1=CC=C2C=C(OC2=C1)N=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)OC=C
C22H21N5O5
null
null
1-(2-{[(ethenyloxy)[(6-methoxy-1-benzofuran-2-yl)imino]methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C10H15.2NO.2Os.2Se/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-2;;;;/h2*1-5H3;;;;;;/q2*-1;2*+1;2*+2;2*-2
AVFQHQXULSDNST-UHFFFAOYSA-N
[Os++]123456([N]#[O+])[C-]7(C)[C]1(C)=[C]2(C)[C]3(C)=[C]47C.[Os++]1234([N]#[O+])([C-]7(C)[C]1(C)=[C]2(C)[C]3(C)=[C]47C)([Se--]5)[Se--]6
C20H30N2O2Os2Se2
[Os++]123456([N]#[O+])[C-]7(C)[C]1(C)=[C]2(C)[C]3(C)=[C]47C.[Os++]1234([N]#[O+])([C-]7(C)[C]1(C)=[C]2(C)[C]3(C)=[C]47C)([Se--]5)[Se--]6
null
null
null
null
null
InChI=1S/C12H8N2.2C9H11.2O.Os/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-7-4-8(2)6-9(3)5-7;;;/h1-8H;2*4-5H,1-3H3;;;/q;2*-1;;;+2
AVFRJWUEIQXQHI-UHFFFAOYSA-N
CC1=CC(C)=[C-](C(C)=C1)[Os++]1(=O)(=O)([C-]2=C(C)C=C(C)C=C2C)[N]2=CC=CC3=CC=C4C=CC=[N]1C4=C23 |c:4,7,13,19,25,31,t:1,16,23,27,29,33,37,(6.5,,;6.5,1.41,;7.83,2.18,;7.83,3.72,;9.06,4.43,;6.5,4.49,;5.16,3.72,;3.94,4.43,;5.16,2.18,;5.62,7.18,;7.91,8.85,;3.96,4.9,;9.93,5.82,;11.27,6.59,;11.27,8,;12.6,5.82,;12.6,4.28,;13.82,...
C30H30N2O2Os
null
null
null
null
null
null
InChI=1S/C17H17ClN2O5S/c1-4-20-17(21)15(16(10(2)19-20)25-26(3,22)23)13-7-8-24-14-9-11(18)5-6-12(13)14/h5-7,9H,4,8H2,1-3H3
AVGFZMRDDSGKLS-UHFFFAOYSA-N
CCN1N=C(C)C(O[S](C)(=O)=O)=C(C1=O)C1=CCOC2=CC(Cl)=CC=C12
C17H17ClN2O5S
null
null
5-(7-chloro-2H-chromen-4-yl)-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C16H12F3N5O3/c1-2-11-6-7-22-23(11)12-4-3-5-13(24(25)26)14(12)27-15-20-8-10(9-21-15)16(17,18)19/h3-9H,2H2,1H3
AVGJHHYEHMNHAN-UHFFFAOYSA-N
CCC1=CC=NN1C1=C(OC2=NC=C(C=N2)C(F)(F)F)C(=CC=C1)[N](=O)=O
C16H12F3N5O3
null
null
2-[2-(5-ethyl-1H-pyrazol-1-yl)-6-nitrophenoxy]-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C21H19BrClF3N4O4S/c1-3-34-11-28-10-30(19(31)13-7-14(21(24,25)26)15(22)8-16(13)28)18-20(35(32,33)4-2)29-9-12(23)5-6-17(29)27-18/h5-9H,3-4,10-11H2,1-2H3
AVGMNRRXFQBRQW-UHFFFAOYSA-N
CCOCN1CN(C2=C(N3C=C(Cl)C=CC3=N2)[S](=O)(=O)CC)C(=O)C2=CC(=C(Br)C=C12)C(F)(F)F
C21H19BrClF3N4O4S
null
null
7-bromo-3-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-1-(ethoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C9H13BrN5O5P/c1-4(20-3-21(17,18)19)2-15-6-5(12-8(15)10)7(16)14-9(11)13-6/h4H,2-3H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t4-/m0/s1
AVGNQHLGCLLQMH-BYPYZUCNSA-N
C[C@@H](CN1C(Br)=NC2=C1NC(N)=NC2=O)OC[P](O)(O)=O
C9H13BrN5O5P
null
null
({[(2S)-1-(2-amino-8-bromo-6-oxo-6,9-dihydro-3H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid
null
null
null
InChI=1S/C26H29FN4O5/c1-15-7-6-9-18(21(15)27)23-28-14-19(22(32)20-16(2)29-30(3)25(20)34)24(33)31(23)17-8-4-5-10-26(13-17)35-11-12-36-26/h6-7,9,14,17,34H,4-5,8,10-13H2,1-3H3
AVGOUFUWIFWARK-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=CN=C(N(C3CCCCC4(C3)OCCO4)C2=O)C2=C(F)C(C)=CC=C2)=C1O
C26H29FN4O5
null
null
3-{1,4-dioxaspiro[4.6]undecan-7-yl}-2-(2-fluoro-3-methylphenyl)-5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C14H9F4N5O/c1-23-6-22-13(18)10(23)9-11(8(15)2-3-19-9)24-14-20-4-7(5-21-14)12(16)17/h2-6,12H,1H3
AVGOXDOVZZFFKM-UHFFFAOYSA-N
CN1C=NC(F)=C1C1=C(OC2=NC=C(C=N2)C(F)F)C(F)=CC=N1
C14H9F4N5O
null
null
5-(difluoromethyl)-2-{[4-fluoro-2-(4-fluoro-1-methyl-1H-imidazol-5-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C13H13Cl2FN4O3/c1-7-5-18-12(22)20(13(23)19(18)6-7)10-8(14)4-9(15)11(21)17(10)3-2-16/h4,7H,2-3,5-6H2,1H3
AVGQOZCMQYCOJJ-UHFFFAOYSA-N
CC1CN2N(C1)C(=O)N(C2=O)C1=C(Cl)C=C(Cl)C(=O)N1CCF
C13H13Cl2FN4O3
null
null
2-[3,5-dichloro-1-(2-fluoroethyl)-6-oxo-1,6-dihydropyridin-2-yl]-6-methyl-hexahydropyrazolo[1,2-a][1,2,4]triazole-1,3-dione
null
null
null
InChI=1S/C26H22ClF3N4O4/c1-5-8-16-9-7-10-21(34-25(35)33(4)31-32-34)18(16)14-37-23-11-15(3)17(12-20(23)27)22-13-19(26(28,29)30)24(38-22)36-6-2/h7,9-13H,6,14H2,1-4H3
AVGVQOKQIXFGOO-UHFFFAOYSA-N
CCOC1=C(C=C(O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C26H22ClF3N4O4
null
null
1-[2-({2-chloro-4-[5-ethoxy-4-(trifluoromethyl)furan-2-yl]-5-methylphenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H36FN5O5.BrH/c1-2-3-4-5-10-33-28(38)20-34-11-6-7-21(18-34)30(40)36-14-12-35(13-15-36)27-17-26-23(16-25(27)32)29(39)24(31(41)42)19-37(26)22-8-9-22;/h6-7,11,16-19,22H,2-5,8-10,12-15,20H2,1H3,(H-,33,38,41,42);1H
AVGWLKDTTWPZAK-UHFFFAOYSA-N
CCCCCCNC(=O)C[N+]1=CC=CC(=C1)C(=O)N2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.[Br-]
C31H37BrFN5O5
CCCCCCNC(=O)C[N+]1=CC=CC(=C1)C(=O)N2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.[Br-]
1-cyclopropyl-6-fluoro-7-[4-[1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid bromide
3-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazine-1-carbonyl]-1-[(hexylcarbamoyl)methyl]pyridin-1-ium bromide
null
null
null
InChI=1S/C24H47NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25(22(2)3)23(4)5/h13-14,22-23H,6-12,15-21H2,1-5H3/b14-13-
AVGXKBIYKALKGW-YPKPFQOOSA-N
CCCCCCCC/C=C\CCCCCCCC(=O)N(C(C)C)C(C)C
C24H47NO
CCCCCCCCC=CCCCCCCCC(=O)N(C(C)C)C(C)C
(Z)-N,N-di(propan-2-yl)octadec-9-enamide
(9Z)-N,N-bis(propan-2-yl)octadec-9-enamide
{"alternativeParents":["CHEMONTID:0001664","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001096","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000331","subst...
null
null
InChI=1S/C25H30IN3O4/c1-7-17-13-18(23-16(4)24(32-8-2)29(5)28-23)15(3)12-22(17)33-14-19-20(26)10-9-11-21(19)27-25(30)31-6/h9-13H,7-8,14H2,1-6H3,(H,27,30)
AVGYIRKARHJBPT-UHFFFAOYSA-N
CCOC1=C(C)C(=NN1C)C1=CC(CC)=C(OCC2=C(NC(=O)OC)C=CC=C2I)C=C1C
C25H30IN3O4
null
null
methyl N-(2-{[4-(5-ethoxy-1,4-dimethyl-1H-pyrazol-3-yl)-2-ethyl-5-methylphenoxy]methyl}-3-iodophenyl)carbamate
null
null
null
InChI=1S/C25H23F6N3O3/c1-23(2,21(35)36)37-19-8-4-16(5-9-19)10-13-34(22-32-11-3-12-33-22)15-17-6-7-18(24(26,27)28)14-20(17)25(29,30)31/h3-9,11-12,14H,10,13,15H2,1-2H3,(H,35,36)
AVHGDFCHFXHBEK-UHFFFAOYSA-N
CC(C)(OC1=CC=C(CCN(CC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)C2=NC=CC=N2)C=C1)C(O)=O
C25H23F6N3O3
CC(C)(OC1=CC=C(CCN(CC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)C2=NC=CC=N2)C=C1)C(O)=O
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
2-{4-[2-({[2,4-bis(trifluoromethyl)phenyl]methyl}(pyrimidin-2-yl)amino)ethyl]phenoxy}-2-methylpropanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002673","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001027","CHEMONTID:000...
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C23H13Cl2NO2/c24-15-11-16-19-18(13-7-3-1-4-8-13)20(14-9-5-2-6-10-14)26-21(19)23(27)28-22(16)17(25)12-15/h1-12,26H
AVHHOXHAURWJEM-UHFFFAOYSA-N
ClC1=CC(Cl)=C2OC(=O)C3=C(C(=C(N3)C3=CC=CC=C3)C3=CC=CC=C3)C2=C1
C23H13Cl2NO2
null
null
6,8-dichloro-1,2-diphenyl-3H,4H-chromeno[3,4-b]pyrrol-4-one
null
null
null
InChI=1S/C22H30O6Si2/c1-29(2,3)19-11-7-9-17(13-19)15-25-21(23)27-28-22(24)26-16-18-10-8-12-20(14-18)30(4,5)6/h7-14H,15-16H2,1-6H3
AVHIUCAVHNAYIE-UHFFFAOYSA-N
C[Si](C)(C)C1=CC=CC(COC(=O)OOC(=O)OCC2=CC(=CC=C2)[Si](C)(C)C)=C1
C22H30O6Si2
null
null
trimethyl({3-[({[({[3-(trimethylsilyl)phenyl]methoxy}carbonyl)peroxy]carbonyl}oxy)methyl]phenyl})silane
null
null
null
InChI=1S/C33H25NO/c35-34(25-26-13-5-1-6-14-26)31-23-21-30(22-24-31)33(29-19-11-4-12-20-29)32(27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-25H
AVHMQSFXIGXHGX-UHFFFAOYSA-N
O=[N](=CC1=CC=CC=C1)C1=CC=C(C=C1)C(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C33H25NO
null
null
1-phenyl-N-[4-(1,2,2-triphenylethenyl)phenyl]methanimine oxide
null
null
null
InChI=1S/C24H23NSTe/c1-4-17-12-13-18(21-10-6-5-9-20(17)21)8-7-11-24-25(2)22-16-19(26-3)14-15-23(22)27-24/h5-16H,4H2,1-3H3
AVHRHCRSHWSMTQ-UHFFFAOYSA-N
CCC1=CC=C(C=CC=C2[Te]C3=CC=C(SC)C=C3N2C)C2=C1C=CC=C2
C24H23NSTe
null
null
2-[3-(4-ethylnaphthalen-1-yl)prop-2-en-1-ylidene]-3-methyl-5-(methylsulfanyl)-2,3-dihydro-1,3-benzotellurazole
null
null
null
InChI=1S/C12H23N3/c1-3-5-7-8-9-12-13-11-14-15(12)10-6-4-2/h11H,3-10H2,1-2H3
AVHUAPMJTFWYME-UHFFFAOYSA-N
CCCCCCC1=NC=NN1CCCC
C12H23N3
CCCCCCC1=NC=NN1CCCC
1-butyl-5-hexyl-1,2,4-triazole
1-butyl-5-hexyl-1H-1,2,4-triazole
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0000099","substituents":["Heteroaromatic compou...
null
null
InChI=1S/C12H13ClN2O.C2H2O4/c1-7(14-2)12(16)10-6-15-11-4-3-8(13)5-9(10)11;3-1(4)2(5)6/h3-7,14-15H,1-2H3;(H,3,4)(H,5,6)
AVHZAXDIBPIMSN-UHFFFAOYSA-N
OC(=O)C(O)=O.CNC(C)C(=O)C1=CNC2=CC=C(Cl)C=C12
C14H15ClN2O5
null
null
1-(5-chloro-1H-indol-3-yl)-2-(methylamino)propan-1-one; oxalic acid
null
null
null
InChI=1S/C10H6N4O5S/c15-9-3-4-11-10(12-9)20-8-2-1-6(13(16)17)5-7(8)14(18)19/h1-5H,(H,11,12,15)
AVHZRVAXTRQUQB-UHFFFAOYSA-N
O=C1NC(SC2=C(C=C(C=C2)[N](=O)=O)[N](=O)=O)=NC=C1
C10H6N4O5S
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=NC=CC(=O)N2
2-(2,4-dinitrophenyl)sulfanyl-1H-pyrimidin-6-one
2-[(2,4-dinitrophenyl)sulfanyl]-3,4-dihydropyrimidin-4-one
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0002359","CHEMONTID:0004612","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000323","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:000394...
null
null
InChI=1S/C21H15F10N3O3S/c1-3-38(35,36)15-10-14(11-4-6-12(22)7-5-11)34(2)17(15)13-8-9-16(33-32-13)37-21(30,31)19(25,26)18(23,24)20(27,28)29/h4-10H,3H2,1-2H3
AVICTHZFBIKAGZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N(C)C(=C1)C1=CC=C(F)C=C1)C1=CC=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=N1
C21H15F10N3O3S
null
null
3-[3-(ethanesulfonyl)-5-(4-fluorophenyl)-1-methyl-1H-pyrrol-2-yl]-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pyridazine
null
null
null
InChI=1S/C24H22F6N6OS/c1-5-14-7-6-8-17(36-23(37)34(4)32-33-36)15(14)11-38-19-9-12(2)18(10-16(19)25)35-21(24(28,29)30)20(22(26)27)13(3)31-35/h6-10,22H,5,11H2,1-4H3
AVIDQPZWFKKMMP-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(C)=C(C=C1F)N1N=C(C)C(C(F)F)=C1C(F)(F)F
C24H22F6N6OS
null
null
1-{2-[({4-[4-(difluoromethyl)-3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-2-fluoro-5-methylphenyl}sulfanyl)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H21FN2O4/c1-30-18-9-6-16(7-10-18)21-15-22(19-4-2-3-5-20(19)26)28(27-21)25(29)17-8-11-23-24(14-17)32-13-12-31-23/h2-11,14,22H,12-13,15H2,1H3
AVIHQYAKLQHOJJ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=CC=C3F)C(=O)C4=CC5=C(C=C4)OCCO5
C25H21FN2O4
COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)C(c3ccccc3F)C2)cc1
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-5-(2-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001386","CHEMONTID:0001031","CHEMONTID:0000088","CHEMONTID:0004140","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C19H13Cl2I2N5O3/c1-9-6-15(12(20)7-10(9)16-17(23)31-18(21)24-16)30-8-11-13(22)4-3-5-14(11)28-19(29)27(2)25-26-28/h3-7H,8H2,1-2H3
AVILHFICSVPTPL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=C(I)OC(Cl)=N3)C(C)=C2)C(I)=CC=C1
C19H13Cl2I2N5O3
null
null
1-(2-{[2-chloro-4-(2-chloro-5-iodo-1,3-oxazol-4-yl)-5-methylphenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H15BFNO2/c1-14-6-8-15-12(14,16-9-7-14)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3
AVINRCFMZFMLKX-UHFFFAOYSA-N
C[N@@]12CC[O-][B@@+3]1([O-]CC2)[C-]1=CC=C(F)C=C1
C11H15BFNO2
null
null
(4s,8r)-8-(4-fluorobenzen-1-uid-1-yl)-4-methyl-hexahydro-1H-1λ³,7λ³,4λ⁴,8λ⁷-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-8,8,8-tris(ylium)-1,7-diide
null
null
null
InChI=1S/C24H39F2NO/c1-4-21-19(3)24(28)20(22(5-2)27-21)17-15-13-11-9-7-6-8-10-12-14-16-18-23(25)26/h18H,4-17H2,1-3H3,(H,27,28)
AVISQEWMWQCGQM-UHFFFAOYSA-N
CCC1=NC(CC)=C(CCCCCCCCCCCCC=C(F)F)C(O)=C1C
C24H39F2NO
null
null
3-(14,14-difluorotetradec-13-en-1-yl)-2,6-diethyl-5-methylpyridin-4-ol
null
null
null
InChI=1S/C16H17N3O4/c1-9(2)18-5-3-11-12(18)7-10(15(21)22)8-13(11)19-6-4-14(20)17-16(19)23/h3,5,7-9H,4,6H2,1-2H3,(H,21,22)(H,17,20,23)
AVIVXLCRCROIPP-UHFFFAOYSA-N
CC(C)N1C=CC2=C1C=C(C=C2N3CCC(=O)NC3=O)C(=O)O
C16H17N3O4
CC(C)N1C=CC2=C1C=C(C=C2N3CCC(=O)NC3=O)C(=O)O
4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carboxylic acid
4-(2,4-dioxo-1,3-diazinan-1-yl)-1-(propan-2-yl)-1H-indole-6-carboxylic acid
null
null
null
InChI=1S/C9H10S/c1-4-6-9(3)7-5-8(2)10-9/h5-7H,1-2H2,3H3
AVIWFIBBCZIAII-UHFFFAOYSA-N
CC1(SC(=C)C=C1)C=C=C
C9H10S
null
null
2-methyl-5-methylidene-2-(propa-1,2-dien-1-yl)-2,5-dihydrothiophene
null
null
null
InChI=1S/C39H32N4Se/c1-38(2,3)26-16-17-35-31(19-26)32-20-29(42(27-12-8-6-9-13-27)28-14-10-7-11-15-28)21-33-36(32)43(35)37-34(39(33,4)5)22-30(44-37)18-25(23-40)24-41/h6-22H,1-5H3
AVIXABMXOWIXAY-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2N3C4=C(C=C([Se]4)C=C(C#N)C#N)C(C)(C)C4=C3C(=CC(=C4)N(C3=CC=CC=C3)C3=CC=CC=C3)C2=C1
C39H32N4Se
null
null
2-{[15-tert-butyl-10-(diphenylamino)-7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.0²,⁶.0⁸,¹⁹.0¹³,¹⁸]nonadeca-2(6),4,8(19),9,11,13,15,17-octaen-4-yl]methylidene}propanedinitrile
null
null
null
InChI=1S/C24H26BrN5O3S/c1-6-32-23-26-15(4)22(34-23)16-10-11-21(19(25)12-16)33-13-18-17(14(2)3)8-7-9-20(18)30-24(31)29(5)27-28-30/h7-12,14H,6,13H2,1-5H3
AVJBRAXFEWWHKM-UHFFFAOYSA-N
CCOC1=NC(C)=C(S1)C1=CC(Br)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1
C24H26BrN5O3S
CCOC1=NC(C)=C(S1)C1=CC(Br)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1
null
1-(2-{[2-bromo-4-(2-ethoxy-4-methyl-1,3-thiazol-5-yl)phenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H24Cl2FN3Si2/c1-31(2,22-9-3-19(25)4-10-22)18-32(17-30-16-28-15-29-30,23-11-5-20(26)6-12-23)24-13-7-21(27)8-14-24/h3-16H,17-18H2,1-2H3
AVJBZPOJOVDCQH-UHFFFAOYSA-N
C[Si](C)(C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
C24H24Cl2FN3Si2
null
null
1-{[(4-chlorophenyl)({[(4-chlorophenyl)dimethylsilyl]methyl})(4-fluorophenyl)silyl]methyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C47H34FN3/c1-31-32(2)50(45-20-12-19-42(49-45)33-13-6-3-7-14-33)43-27-23-36(29-40(31)43)37-24-28-44-41(30-37)46(34-21-25-38(48)26-22-34)47(35-15-8-4-9-16-35)51(44)39-17-10-5-11-18-39/h3-30H,1-2H3
AVJDCCIQUHYSFQ-UHFFFAOYSA-N
CC1=C(C)C2=CC(=CC=C2N1C1=CC=CC(=N1)C1=CC=CC=C1)C1=CC=C2N(C(=C(C2=C1)C1=CC=C(F)C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C47H34FN3
null
null
3-(4-fluorophenyl)-2',3'-dimethyl-1,2-diphenyl-1'-(6-phenylpyridin-2-yl)-1H,1'H-5,5'-biindole
null
null
null
InChI=1S/C18H25F3O/c1-3-5-12-17(22,13-6-4-2)14-11-15-9-7-8-10-16(15)18(19,20)21/h7-11,14,22H,3-6,12-13H2,1-2H3/b14-11-
AVJGETIUNADEEH-KAMYIIQDSA-N
CCCCC(O)(CCCC)\C=C/C1=C(C=CC=C1)C(F)(F)F
C18H25F3O
null
null
5-[(Z)-2-[2-(trifluoromethyl)phenyl]ethenyl]nonan-5-ol
null
null
null
InChI=1S/C16H16F4N4O3S/c1-9-5-6-28(26)8-24(9)15(25)23(2)10-3-4-11(12(17)7-10)13-21-14(27-22-13)16(18,19)20/h3-4,7,9H,5-6,8H2,1-2H3
AVJGOZIPCUIQKP-UHFFFAOYSA-N
CC1CC[S](=O)CN1C(=O)N(C)C1=CC(F)=C(C=C1)C1=NOC(=N1)C(F)(F)F
C16H16F4N4O3S
null
null
N-{3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-N,4-dimethyl-1-oxo-1λ⁴,3-thiazinane-3-carboxamide
null
null
null
InChI=1S/C17H15F3N4/c1-11-9-21-10-15(24-22-6-7-23-24)16(11)12(2)13-4-3-5-14(8-13)17(18,19)20/h3-10,12H,1-2H3
AVJLNWXBGOQYFC-UHFFFAOYSA-N
CC(C1=CC(=CC=C1)C(F)(F)F)C1=C(C)C=NC=C1N1N=CC=N1
C17H15F3N4
null
null
3-methyl-5-(2H-1,2,3-triazol-2-yl)-4-{1-[3-(trifluoromethyl)phenyl]ethyl}pyridine
null
null
null
InChI=1S/C10H9NO2S/c12-9(13)5-8-10(14)6-3-1-2-4-7(6)11-8/h1-4,11,14H,5H2,(H,12,13)
AVJOGPPOPWRAFX-UHFFFAOYSA-N
OC(=O)CC1=C(S)C2=CC=CC=C2N1
C10H9NO2S
C1=CC=C2C(=C1)C(=C(N2)CC(=O)O)S
2-(3-sulfanyl-1H-indol-2-yl)acetic acid
2-(3-sulfanyl-1H-indol-2-yl)acetic acid
{"alternativeparents":["CHEMONTID:0002497","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0002485","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000211","directparent":"CHEMONTID:00...
{"us":1}
null
InChI=1S/C158H231N43O48S/c1-75(2)56-100(143(235)184-98(45-50-118(162)207)138(230)192-107(64-88-69-171-93-32-22-21-30-91(88)93)149(241)188-101(57-76(3)4)144(236)193-108(65-119(163)208)134(226)173-71-121(210)179-94(33-24-54-170-158(167)168)136(228)175-82(13)131(223)185-109(66-120(164)209)142(234)177-83(14)132(224)197-112...
AVJWWTBTNWIBRL-BSRAMBNUSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=C...
C158H231N43O48S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-3-(4-...
null
null
null
InChI=1S/C19H13F5N6O3S/c1-2-34(32,33)14-7-11(13-10-25-4-5-26-13)9-27-16(14)30-17(31)29-6-3-12(8-15(29)28-30)18(20,21)19(22,23)24/h3-10H,2H2,1H3
AVJXIEIOBLKLQQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=NC=CN=C1)N1N=C2C=C(C=CN2C1=O)C(F)(F)C(F)(F)F
C19H13F5N6O3S
null
null
2-[3-(ethanesulfonyl)-5-(pyrazin-2-yl)pyridin-2-yl]-7-(1,1,2,2,2-pentafluoroethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
null
null
null
InChI=1S/C31H24ClF8N5O5/c1-28(27(41)47)12-50-25-16(28)7-21(43-24(25)15-6-17(32)19(34)8-18(15)33)30(48,31(38,39)40)11-42-26(46)13-4-14-9-45(29(37)2-3-29)44-23(14)20(5-13)49-10-22(35)36/h4-9,22,48H,2-3,10-12H2,1H3,(H2,41,47)(H,42,46)/t28-,30-/m0/s1
AVJZZIJBPKSCCN-JDXGNMNLSA-N
C[C@@]1(COC2=C(N=C(C=C12)[C@@](O)(CNC(=O)C1=CC2=CN(N=C2C(OCC(F)F)=C1)C1(F)CC1)C(F)(F)F)C1=C(F)C=C(F)C(Cl)=C1)C(N)=O
C31H24ClF8N5O5
null
null
N-[(2S)-2-[(3R)-3-carbamoyl-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H,3H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-(2,2-difluoroethoxy)-2-(1-fluorocyclopropyl)-2H-indazole-5-carboxamide
null
null
null
InChI=1S/C19H15Cl2F4N3O3/c1-9(29)8-27(3)18(31)14(21)4-11-5-16(15(22)6-13(11)20)28-17(30)10(2)12(7-26-28)19(23,24)25/h4-7H,8H2,1-3H3
AVKCYLQGFMEXJZ-UHFFFAOYSA-N
CN(CC(C)=O)C(=O)C(Cl)=CC1=C(Cl)C=C(F)C(=C1)N1N=CC(=C(C)C1=O)C(F)(F)F
C19H15Cl2F4N3O3
null
null
2-chloro-3-{2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]phenyl}-N-methyl-N-(2-oxopropyl)prop-2-enamide
null
null
null
InChI=1S/C13H11N3OS/c1-8-10-11(9-6-4-3-5-7-9)14-15-13(18-2)12(10)16-17-8/h3-7H,1-2H3
AVKFABDMFPPCRD-UHFFFAOYSA-N
CSC1=NN=C(C2=C(C)ON=C12)C1=CC=CC=C1
C13H11N3OS
CC1=C2C(=NN=C(C2=NO1)SC)C3=CC=CC=C3
3-methyl-7-methylsulfanyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazine
3-methyl-7-(methylsulfanyl)-4-phenyl-[1,2]oxazolo[3,4-d]pyridazine
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0002279","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004147","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C27H29F3O3/c1-17(2)18-6-8-19(9-7-18)20-10-11-23(33-27(28,29)30)21(16-20)24-22(31)12-15-26(25(24)32)13-4-3-5-14-26/h6-11,16-17,32H,3-5,12-15H2,1-2H3
AVKFGTPWTBSCJN-UHFFFAOYSA-N
CC(C)C1=CC=C(C=C1)C1=CC(=C(OC(F)(F)F)C=C1)C1=C(O)C2(CCCCC2)CCC1=O
C27H29F3O3
null
null
1-hydroxy-2-[4'-(propan-2-yl)-4-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]spiro[5.5]undec-1-en-3-one
null
null
null
InChI=1S/C24H15BrF4N2O2S3/c25-20-17(35-23(26)27)10-14(11-18(20)36-24(28)29)21-15(22(33)16-7-4-8-34-16)12-31(30-21)19(32)9-13-5-2-1-3-6-13/h1-8,10-12,23-24H,9H2
AVKKGLNAQPTCEE-UHFFFAOYSA-N
FC(F)SC1=CC(=CC(SC(F)F)=C1Br)C1=NN(C=C1C(=O)C1=CC=CS1)C(=O)CC1=CC=CC=C1
C24H15BrF4N2O2S3
null
null
1-(3-{4-bromo-3,5-bis[(difluoromethyl)sulfanyl]phenyl}-4-(thiophene-2-carbonyl)-1H-pyrazol-1-yl)-2-phenylethan-1-one
null
null
null
InChI=1S/C19H20O/c1-2-6-14-9-11-18-16(13-14)10-12-17(19(18)20)15-7-4-3-5-8-15/h3-5,7-9,11,13,17H,2,6,10,12H2,1H3
AVKLMRJTYOKKEH-UHFFFAOYSA-N
CCCC1=CC2=C(C=C1)C(=O)C(CC2)C3=CC=CC=C3
C19H20O
CCCC1=CC2=C(C=C1)C(=O)C(CC2)C3=CC=CC=C3
2-phenyl-6-propyl-3,4-dihydro-2H-naphthalen-1-one
2-phenyl-6-propyl-1,2,3,4-tetrahydronaphthalen-1-one
null
null
null
InChI=1S/C29H32F2N2O7S/c1-33(2)14-15-41(36,37)24-22(17-8-6-5-7-9-17)29(19-12-10-18(11-13-19)26(30)31)28(35,25(24)34)23-20(40-29)16-21(38-3)32-27(23)39-4/h5-13,16,22,24-26,34-35H,14-15H2,1-4H3/t22-,24-,25-,28+,29+/m1/s1
AVKQYXOGZHSTCM-GJIYOMDDSA-N
COC1=NC(OC)=C2C(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)[S](=O)(=O)CCN(C)C)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=C1
C29H32F2N2O7S
null
null
(2S,3S,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-4-[2-(dimethylamino)ethanesulfonyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C20H23F3N2O4/c1-19(8-4-3-5-9-19)25-18(28)15-14(16(26)24-17(15)27)11-6-7-12(20(21,22)23)13(10-11)29-2/h6-7,10,14-15H,3-5,8-9H2,1-2H3,(H,25,28)(H,24,26,27)
AVKQZFKJVPJNAW-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C1C(C(=O)NC2(C)CCCCC2)C(=O)NC1=O)C(F)(F)F
C20H23F3N2O4
null
null
4-[3-methoxy-4-(trifluoromethyl)phenyl]-N-(1-methylcyclohexyl)-2,5-dioxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C19H17FN6O4S/c1-25-19(27)26(24-23-25)16-5-4-14(20)17(29-3)13(16)9-30-18-22-15(10-31-18)11-6-12(28-2)8-21-7-11/h4-8,10H,9H2,1-3H3
AVKROBSWEKDRCC-UHFFFAOYSA-N
COC1=CC(=CN=C1)C1=CSC(OCC2=C(C=CC(F)=C2OC)N2N=NN(C)C2=O)=N1
C19H17FN6O4S
null
null
1-[4-fluoro-3-methoxy-2-({[4-(5-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/C9H7N.2C2H2O4.Yb/c1-2-6-9-8(4-1)5-3-7-10-9;2*3-1(4)2(5)6;/h1-7H;2*(H,3,4)(H,5,6);/q;;;+3/p-3
AVKZMRWLWXFLCO-UHFFFAOYSA-K
[H+].C1=CC2=C(C=C1)N=CC=C2.O=C1[O-][Yb+3]2([O-]C1=O)[O-]C(=O)C(=O)[O-]2
C13H8NO8Yb
null
null
hydrogen quinoline tetraoxo-1λ³,4λ³,6λ³,9λ³-tetraoxa-5-ytterbaspiro[4.4]nonane-5,5,5-tris(ylium)-1,4,6,9-tetraide
null
null
null
InChI=1S/C28H22BrN5O3/c1-36-25-16-23(20-13-7-9-15-22(20)31-27(35)19-12-6-8-14-21(19)29)32-28(37-2)26(25)34-30-17-24(33-34)18-10-4-3-5-11-18/h3-17H,1-2H3,(H,31,35)
AVLCIVSENDKOMK-UHFFFAOYSA-N
COC1=CC(=NC(OC)=C1N1N=CC(=N1)C1=CC=CC=C1)C1=C(NC(=O)C2=C(Br)C=CC=C2)C=CC=C1
C28H22BrN5O3
null
null
2-bromo-N-{2-[4,6-dimethoxy-5-(4-phenyl-2H-1,2,3-triazol-2-yl)pyridin-2-yl]phenyl}benzamide
null
null
null
InChI=1S/C17H7NO3/c18-8-10-7-13-15(19)11-5-1-3-9-4-2-6-12(14(9)11)16(13)21-17(10)20/h1-7H
AVLFOPLFESDFPJ-UHFFFAOYSA-N
O=C1OC2=C(C=C1C#N)C(=O)C1=CC=CC3=CC=CC2=C13
C17H7NO3
null
null
4,8-dioxo-3-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),5,9,11,13,15-heptaene-5-carbonitrile
null
null
null
InChI=1S/C29H43N3O3/c1-18-13-24(25(33)17-32-16-20(15-30-32)27(34)31-11-4-12-31)29(3)10-8-22-21-7-9-28(2,35)14-19(21)5-6-23(22)26(18)29/h15-16,18-19,21-24,26,35H,4-14,17H2,1-3H3/t18-,19-,21+,22-,23-,24-,26+,28-,29-/m1/s1
AVLHMZVGKQQEGZ-PBFCVXRNSA-N
[H][C@@]12[C@H](C)C[C@H](C(=O)CN3C=C(C=N3)C(=O)N3CCC3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H]
C29H43N3O3
[H]C12C(C)CC(C(=O)CN3C=C(C=N3)C(=O)N3CCC3)C1(C)CCC1([H])C2([H])CCC2([H])CC(C)(O)CCC12[H]
2-[4-(azetidine-1-carbonyl)pyrazol-1-yl]-1-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
1-[(1S,3R,3aS,3bR,5aR,7R,9aS,9bR,11aS)-7-hydroxy-3,7,11a-trimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-[4-(azetidine-1-carbonyl)-1H-pyrazol-1-yl]ethan-1-one
null
null
null
InChI=1S/C33H50O20/c1-4-5-13-6-7-15(14(34)8-13)50-33-28(45)29(21(38)17(52-33)10-47-31-26(43)23(40)19(36)12(3)49-31)53-32-27(44)24(41)20(37)16(51-32)9-46-30-25(42)22(39)18(35)11(2)48-30/h4,6-8,11-12,16-45H,1,5,9-10H2,2-3H3/t11-,12-,16+,17+,18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32-,33+/m0/s1
AVLIJRQDZUYSGA-POZLQARISA-N
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)O[C@@H](OC4=C(O)C=C(CC=C)C=C4)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
C33H50O20
null
null
(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-hydroxy-4-(prop-2-en-1-yl)phenoxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol
null
null
null
InChI=1S/C18H23F6NO4S/c1-3-5-14(12-6-8-13(9-7-12)29-18(22,23)24)16(4-2,15(25)26)30(27,28)11-10-17(19,20)21/h6-9,14H,3-5,10-11H2,1-2H3,(H2,25,26)
AVLILVDBMWMITM-UHFFFAOYSA-N
CCCC(C1=CC=C(OC(F)(F)F)C=C1)C(CC)(C(N)=O)[S](=O)(=O)CCC(F)(F)F
C18H23F6NO4S
null
null
2-ethyl-3-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropanesulfonyl)hexanamide
null
null
null
InChI=1S/C20H31NO3S/c1-15-7-9-16(10-8-15)25(23,24)21-19(4,14-22)13-17-18(2,3)11-6-12-20(17,21)5/h7-10,17,22H,6,11-14H2,1-5H3/t17-,19-,20+/m1/s1
AVLIRZRVFMJZSM-RLLQIKCJSA-N
[H][C@]12C[C@](C)(CO)N([C@@]1(C)CCCC2(C)C)[S](=O)(=O)C1=CC=C(C)C=C1
C20H31NO3S
[H]C12CC(C)(CO)N(C1(C)CCCC2(C)C)S(=O)(=O)C1=CC=C(C)C=C1
null
[(2R,3aR,7aS)-2,4,4,7a-tetramethyl-1-(4-methylbenzenesulfonyl)-octahydro-1H-indol-2-yl]methanol
null
null
null
InChI=1S/C20H31NO3S/c1-15-7-9-16(10-8-15)25(23,24)21-19(4,14-22)13-17-18(2,3)11-6-12-20(17,21)5/h7-10,17,22H,6,11-14H2,1-5H3/t17-,19+,20-/m0/s1
AVLIRZRVFMJZSM-SXLOBPIMSA-N
[H][C@@]12C[C@](C)(CO)N([C@@]1(C)CCCC2(C)C)[S](=O)(=O)C1=CC=C(C)C=C1
C20H31NO3S
[H]C12CC(C)(CO)N(C1(C)CCCC2(C)C)S(=O)(=O)C1=CC=C(C)C=C1
null
[(2R,3aS,7aS)-2,4,4,7a-tetramethyl-1-(4-methylbenzenesulfonyl)-octahydro-1H-indol-2-yl]methanol
null
null
null
InChI=1S/C19H21N7O7S/c27-15(28)13(24-17(29)31-10-12-5-2-1-3-6-12)9-21-18(30)34-19-26-25-14(32-19)7-4-8-20-16-22-11-23-33-16/h1-3,5-6,11,13H,4,7-10H2,(H,21,30)(H,24,29)(H,27,28)(H,20,22,23)
AVLJDLQYKHIDAJ-UHFFFAOYSA-N
OC(=O)C(CNC(=O)SC1=NN=C(CCCNC2=NC=NO2)O1)NC(=O)OCC1=CC=CC=C1
C19H21N7O7S
null
null
2-{[(benzyloxy)carbonyl]amino}-3-({[(5-{3-[(1,2,4-oxadiazol-5-yl)amino]propyl}-1,3,4-oxadiazol-2-yl)sulfanyl]carbonyl}amino)propanoic acid
null
null
null
InChI=1S/2C26H29N2.C17H11N2.Ir/c2*1-14(2)20-15(3)21-17-11-9-10-12-18(17)24-27-13-19-25(5,6)26(7,8)22(16(20)4)23(21)28(19)24;1-3-9-15-13(7-1)14-8-2-4-10-16(14)19(15)17-11-5-6-12-18-17;/h2*9-11,13-14H,1-8H3;1-9,11-12H;/q3*-1;+3/i2*3D3,4D3,5D3,6D3,7D3,8D3;;
AVLJTYUGEFLOGY-OCJOAJMNSA-N
C([2H])([2H])([2H])C1=C2C3=C4C5=[N]([Ir+3]678([C-]4=CC=C3)[C-]3=CC=CC4=C3C3=[N]6C=C6C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C9=C(N36)C4=C(C([2H])([2H])[2H])C(C(C)C)=C9C([2H])([2H])[2H])C=C3C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(=C2N53)C(C([2...
C69H69IrN6
null
null
null
null
null
null
InChI=1S/C28H23NO2Si/c1-32(2,3)19-14-12-18(13-15-19)20-16-17-22(28-29-23-9-5-7-11-25(23)31-28)26-21-8-4-6-10-24(21)30-27(20)26/h4-17H,1-3H3
AVLMESNTGIQDQT-UHFFFAOYSA-N
C[Si](C)(C)C1=CC=C(C=C1)C1=C2OC3=CC=CC=C3C2=C(C=C1)C1=NC2=CC=CC=C2O1
C28H23NO2Si
null
null
2-{6-[4-(trimethylsilyl)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-1,3-benzoxazole
null
null
null
InChI=1S/C18H24BNO8/c1-18(2,3)28-17(23)20-10-13(9-14(20)16(22)26-4)27-15(21)11-5-7-12(8-6-11)19(24)25/h5-8,13-14,24-25H,9-10H2,1-4H3/t13-,14+/m1/s1
AVLPYCDIEYJDFL-KGLIPLIRSA-N
COC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OC(=O)C1=CC=C(C=C1)B(O)O
C18H24BNO8
null
null
[4-({[(3R,5S)-1-[(tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl]oxy}carbonyl)phenyl]boronic acid
null
null
null
InChI=1S/C9H8ClF/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6H,7H2/b2-1+
AVLSENGQODSCBK-OWOJBTEDSA-N
FC1=CC=C(\C=C\CCl)C=C1
C9H8ClF
FC1=CC=C(C=CCCl)C=C1
1-[(E)-3-chloroprop-1-enyl]-4-fluorobenzene
1-[(1E)-3-chloroprop-1-en-1-yl]-4-fluorobenzene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001026"],"substituents":["Styrene","Halobenzene","Fluorobenzene","Aryl halide","Aryl fluoride","Hydrocarbon derivative","Organofluoride","Organochloride","Organoh...
{"fi":1,"tw":1,"ch":1,"in":1,"jp":2,"za":1,"cn":1,"ep":4,"fr":1,"es":1,"wo":2,"gb":2,"ca":3,"nl":2,"us":14}
null
InChI=1S/C18H22Br2ClF3N2O/c1-6-26(5)9-25-14-7-10(2)15(8-13(14)21)27-12(4)16(18(22,23)24)11(3)17(16,19)20/h7-9,11-12H,6H2,1-5H3
AVLZUXDIBFCUHN-UHFFFAOYSA-N
CCN(C)C=NC1=CC(C)=C(OC(C)C2(C(C)C2(Br)Br)C(F)(F)F)C=C1Cl
C18H22Br2ClF3N2O
null
null
N'-(2-chloro-4-{1-[2,2-dibromo-3-methyl-1-(trifluoromethyl)cyclopropyl]ethoxy}-5-methylphenyl)-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C24H19N5O3S/c1-4-6-16-7-5-8-20(29-24(30)28(2)26-27-29)19(16)15-32-21-11-9-17(13-22(21)31-3)23-12-10-18(14-25)33-23/h5,7-13H,15H2,1-3H3
AVMAPTNXLQXGMS-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=CC(=C1)C1=CC=C(S1)C#N
C24H19N5O3S
null
null
5-(3-methoxy-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(prop-1-yn-1-yl)phenyl]methoxy}phenyl)thiophene-2-carbonitrile
null
null
null
InChI=1S/C19H16Cl2FN3S/c20-14-3-1-12(2-4-14)9-18-23-24-19(25(18)16-6-7-16)26-11-13-10-15(21)5-8-17(13)22/h1-5,8,10,16H,6-7,9,11H2
AVMBBBZWPDTUIE-UHFFFAOYSA-N
FC1=C(CSC2=NN=C(CC3=CC=C(Cl)C=C3)N2C2CC2)C=C(Cl)C=C1
C19H16Cl2FN3S
null
null
3-{[(5-chloro-2-fluorophenyl)methyl]sulfanyl}-5-[(4-chlorophenyl)methyl]-4-cyclopropyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C28H35NO2/c1-28-13-12-18-20(9-8-17-15-26(30)27(31-2)16-22(17)18)24(28)11-10-23(28)19-5-3-7-25-21(19)6-4-14-29-25/h3,5,7,15-16,18,20,23-24,29-30H,4,6,8-14H2,1-2H3/t18-,20+,23+,24-,28+/m0/s1
AVMDGJULAFJFTD-NFWXZDGASA-N
[H][C@@]12CC[C@H](C3=C4CCCNC4=CC=C3)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O)C=C3CC[C@@]21[H]
C28H35NO2
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccc4c3CCCN4)CC[C@@H]12
(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-(1,2,3,4-tetrahydroquinolin-5-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
(1S,3aS,3bS,9bS,11aS)-8-methoxy-11a-methyl-1-(1,2,3,4-tetrahydroquinolin-5-yl)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
{"alternativeParents":["CHEMONTID:0003027","CHEMONTID:0000025","CHEMONTID:0000048","CHEMONTID:0001715","CHEMONTID:0000138","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003570","intermediateNodes":[...
null
null
InChI=1S/C24H38O5/c1-16(25)5-6-20-18-11-12-24(3)21(17(2)29-15-28-14-13-27-4)8-9-22(24)19(18)7-10-23(20)26/h17,20-22H,5-15H2,1-4H3/t17-,20?,21-,22+,24-/m1/s1
AVMDQCPLVPKXJY-CQOMAIRZSA-N
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)C(CCC(C)=O)C(=O)CC3)[C@@H](C)OCOCCOC
C24H38O5
[H]C1(CCC2([H])C3=C(CCC12C)C(CCC(C)=O)C(=O)CC3)C(C)OCOCCOC
null
(3S,3aS,9bR)-3-[(1R)-1-[(2-methoxyethoxy)methoxy]ethyl]-3a-methyl-6-(3-oxobutyl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-7-one
null
null
null
InChI=1S/C24H25ClN2O3/c1-13-9-14(2)20(15(3)10-13)21-22(19-12-26-11-16(4)27(19)23(21)28)30-24(29)17-5-7-18(25)8-6-17/h5-10,16,19,26H,11-12H2,1-4H3
AVMFWSJFMOKEBD-UHFFFAOYSA-N
CC1CNCC2N1C(=O)C(=C2OC(=O)C1=CC=C(Cl)C=C1)C1=C(C)C=C(C)C=C1C
C24H25ClN2O3
null
null
4-methyl-6-oxo-7-(2,4,6-trimethylphenyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl 4-chlorobenzoate
null
null
null
InChI=1S/C25H24F2N6O/c26-22-5-2-6-23(27)21(22)16-29-24-8-7-20(30-31-24)17-32-9-11-33(12-10-32)25(34)14-18-3-1-4-19(13-18)15-28/h1-8,13H,9-12,14,16-17H2,(H,29,31)
AVMHDJVUWFUJGW-UHFFFAOYSA-N
FC1=CC=CC(F)=C1CNC1=CC=C(CN2CCN(CC2)C(=O)CC2=CC(=CC=C2)C#N)N=N1
C25H24F2N6O
FC1=CC=CC(F)=C1CNC1=CC=C(CN2CCN(CC2)C(=O)CC2=CC(=CC=C2)C#N)N=N1
null
3-(2-{4-[(6-{[(2,6-difluorophenyl)methyl]amino}pyridazin-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)benzonitrile
null
null
null
InChI=1S/C11H7Br2ClN2/c12-7-2-1-3-8(4-7)16-11-9(13)5-15-6-10(11)14/h1-6H,(H,15,16)
AVMHVSCURMWFSX-UHFFFAOYSA-N
ClC1=C(NC2=CC(Br)=CC=C2)C(Br)=CN=C1
C11H7Br2ClN2
null
null
3-bromo-N-(3-bromophenyl)-5-chloropyridin-4-amine
null
null
null
InChI=1S/C21H19FO7/c1-13(23)27-17-16(28-20(24)14-8-4-2-5-9-14)12-26-19(22)18(17)29-21(25)15-10-6-3-7-11-15/h2-11,16-19H,12H2,1H3/t16-,17-,18-,19-/m1/s1
AVMIMNJUQYVIPC-NCXUSEDFSA-N
CC(=O)O[C@@H]1[C@@H](CO[C@@H](F)[C@@H]1OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1
C21H19FO7
CC(=O)OC1C(COC(F)C1OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1
null
(2S,3R,4R,5R)-4-(acetyloxy)-5-(benzoyloxy)-2-fluorooxan-3-yl benzoate
null
null
null
InChI=1S/C12H19ClNO4PSi/c1-16-19(15,17-2)14-10-20(3,4,13)18-12(14)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
AVMIQVNEMHBFIH-UHFFFAOYSA-N
CO[P](=O)(OC)N1[CH2-][Si+4]([CH3-])([CH3-])([Cl-])[O]=C1C1=CC=CC=C1
C12H19ClNO4PSi
null
null
[4-(dimethoxyphosphoryl)-2,2-dimethanuidyl-5-phenyl-3,4-dihydro-1λ³,4,2λ¹-oxazasilole-2,2,2,2-tetraium-3-uid-2-yl]-λ³-chloranidyl
null
null
null
InChI=1S/C21H18FIN4O3/c1-3-13-9-10-29-20(13)14-7-8-19(16(22)11-14)30-12-15-17(23)5-4-6-18(15)27-21(28)26(2)24-25-27/h4-11H,3,12H2,1-2H3
AVMIWHISLVTMHW-UHFFFAOYSA-N
CCC1=C(OC=C1)C1=CC(F)=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1
C21H18FIN4O3
null
null
1-(2-{[4-(3-ethylfuran-2-yl)-2-fluorophenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C35H59N11O12/c1-8-17(4)28(33(55)40-15-26(50)46-11-9-10-22(46)35(57)58)45-31(53)20(7)41-24(48)13-38-30(52)19(6)42-34(56)27(16(2)3)44-25(49)14-39-32(54)21(12-23(37)47)43-29(51)18(5)36/h16-22,27-28H,8-15,36H2,1-7H3,(H2,37,47)(H,38,52)(H,39,54)(H,40,55)(H,41,48)(H,42,56)(H,43,51)(H,44,49)(H,45,53)(H,57,58)/t17-,18...
AVMLVAUHHNXHII-LMCCOIAISA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O
C35H59N11O12
null
null
(2S)-1-{2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanamido]acetamido}-3-methylbutanamido]propanamido]acetamido}propanamido]-3-methylpentanamido]acetyl}pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C22H19F2N3O2S/c1-22(2,3)27-18(28)11-17(21(27)29)16-10-14(24)8-9-15(16)19-25-20(30-26-19)12-4-6-13(23)7-5-12/h4-10,17H,11H2,1-3H3
AVMPBJLWSSYMFW-UHFFFAOYSA-N
CC(C)(C)N1C(=O)CC(C1=O)C1=C(C=CC(F)=C1)C1=NSC(=N1)C1=CC=C(F)C=C1
C22H19F2N3O2S
null
null
1-tert-butyl-3-{5-fluoro-2-[5-(4-fluorophenyl)-1,2,4-thiadiazol-3-yl]phenyl}pyrrolidine-2,5-dione
null
null
null
InChI=1S/C19H21NO/c1-14(2)12-16-13-18(19-6-4-5-11-20(16)19)15-7-9-17(21-3)10-8-15/h4-11,13-14H,12H2,1-3H3
AVMRXLOBKOZEKD-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C2C=CC=CN2C(CC(C)C)=C1
C19H21NO
null
null
1-(4-methoxyphenyl)-3-(2-methylpropyl)indolizine
null
null
null
InChI=1S/C22H17ClFN3OS/c1-28-21-10-7-16(24)12-19(21)20-13-26-22(29-14-17-4-2-3-11-25-17)27(20)18-8-5-15(23)6-9-18/h2-13H,14H2,1H3
AVMSNKAQRFYLCA-UHFFFAOYSA-N
COC1=C(C=C(F)C=C1)C1=CN=C(SCC2=CC=CC=N2)N1C1=CC=C(Cl)C=C1
C22H17ClFN3OS
COC1=C(C=C(F)C=C1)C1=CN=C(SCC2=CC=CC=N2)N1C1=CC=C(Cl)C=C1
null
2-({[1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl}methyl)pyridine
null
null
null