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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/C20H21NO4S2/c1-3-15-17(16-14(22)11-25-20(18(16)23)9-4-10-20)21-19(26-15)12-5-7-13(8-6-12)27(2)24/h5-8,23H,3-4,9-11H2,1-2H3
AFCBERFWBXENMH-UHFFFAOYSA-N
CCC1=C(N=C(S1)C1=CC=C(C=C1)[S](C)=O)C1=C(O)C2(CCC2)OCC1=O
C20H21NO4S2
CCC1=C(N=C(S1)C1=CC=C(C=C1)S(C)=O)C1=C(O)C2(CCC2)OCC1=O
null
8-[5-ethyl-2-(4-methanesulfinylphenyl)-1,3-thiazol-4-yl]-9-hydroxy-5-oxaspiro[3.5]non-8-en-7-one
null
null
null
InChI=1S/C17H16Cl2O4/c1-10(20)22-15-14(12-6-5-11(18)9-13(12)19)16(21)23-17(15)7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3
AFCGULQNKLLXOT-UHFFFAOYSA-N
CC(=O)OC1=C(C(=O)OC11CCCCC1)C1=C(Cl)C=C(Cl)C=C1
C17H16Cl2O4
CC(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl
[3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl acetate
null
null
null
InChI=1S/C50H58N3O2.Ni/c1-46(2,3)31-16-18-39-41(28-31)55-40-19-17-35(29-22-30(24-33(23-29)48(7,8)9)38-27-32(20-21-51-38)47(4,5)6)42-43(40)53(39)45(52-42)36-25-34(49(10,11)12)26-37(44(36)54)50(13,14)15;/h16-21,23-28,54H,1-15H3;/q-1;+2/p-1
AFCIHJZPCAQGOU-UHFFFAOYSA-M
CC(C)(C)C1=CC=[N]2C(=C1)C1=[C-]3C(=CC(=C1)C(C)(C)C)C1=C4C5=C(OC6=CC(=CC=C6N5C5=[N]4[Ni++]23[O-]C2=C(C=C(C=C52)C(C)(C)C)C(C)(C)C)C(C)(C)C)C=C1 |c:6,8,13,15,29,31,36,45,63,t:4,11,22,24,27,43,47,(19.23,6.67,;18.74,8.13,;20.2,8.62,;18.25,9.59,;17.28,7.64,;16.98,6.13,;15.52,5.64,;14.36,6.66,;14.63,7.99,;16.13,8.66,;13.55,8....
C50H57N3NiO2
null
null
null
null
null
null
InChI=1S/C25H35N7O3S/c1-17-16-34-14-12-30(17)21-15-19(29-36(2,3)33)25-24(27-21)23(28-31(25)18-7-6-8-18)20-10-11-26-32(20)22-9-4-5-13-35-22/h10-11,15,17-18,22H,4-9,12-14,16H2,1-3H3/t17-,22?/m1/s1
AFCJLYFAMTYBFM-PLEWWHCXSA-N
C[C@@H]1COCCN1C1=CC(N=[S](C)(C)=O)=C2N(N=C(C3=CC=NN3C3CCCCO3)C2=N1)C1CCC1
C25H35N7O3S
null
null
({1-cyclobutyl-5-[(3R)-3-methylmorpholin-4-yl]-3-[1-(oxan-2-yl)-1H-pyrazol-5-yl]-1H-pyrazolo[4,3-b]pyridin-7-yl}imino)dimethyl-λ⁶-sulfanone
null
null
null
InChI=1S/C43H27N3/c1-3-15-28(16-4-1)30-19-7-14-26-37(30)42-44-41(29-17-5-2-6-18-29)45-43(46-42)39-27-38-33-22-9-8-20-31(33)32-21-10-12-24-35(32)40(38)36-25-13-11-23-34(36)39/h1-27H
AFCJTMRTCZORET-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=CC=C2C3=NC(=NC(=N3)C4=CC=CC=C4)C5=CC6=C(C7=CC=CC=C7C8=CC=CC=C86)C9=CC=CC=C95
C43H27N3
C1=CC=C(C=C1)C2=CC=CC=C2C3=NC(=NC(=N3)C4=CC=CC=C4)C5=CC6=C(C7=CC=CC=C7C8=CC=CC=C86)C9=CC=CC=C95
2-(21-pentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
2-{benzo[g]chrysen-10-yl}-4-{[1,1'-biphenyl]-2-yl}-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C22H24ClN7O2/c1-4-5-16-6-8-18(21(24-16)14-32-3)20-10-11-29(25-20)17-7-9-19(23)15(12-17)13-30-22(31)28(2)26-27-30/h6-12H,4-5,13-14H2,1-3H3
AFCMIKOVMBETNU-UHFFFAOYSA-N
CCCC1=NC(COC)=C(C=C1)C1=NN(C=C1)C1=CC(CN2N=NN(C)C2=O)=C(Cl)C=C1
C22H24ClN7O2
null
null
1-[(2-chloro-5-{3-[2-(methoxymethyl)-6-propylpyridin-3-yl]-1H-pyrazol-1-yl}phenyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H19ClFNOS/c20-14-7-4-8-15(21)18(14)19-22-16(10-23-19)17-9-13(11-24-17)12-5-2-1-3-6-12/h4,7-9,11-12,16H,1-3,5-6,10H2
AFCNBVFEXDDZLG-UHFFFAOYSA-N
FC1=CC=CC(Cl)=C1C1=NC(CO1)C1=CC(=CS1)C1CCCCC1
C19H19ClFNOS
null
null
2-(2-chloro-6-fluorophenyl)-4-(4-cyclohexylthiophen-2-yl)-4,5-dihydro-1,3-oxazole
null
null
null
InChI=1S/C26H23NO4S/c1-17-8-10-19(11-9-17)32(29,30)27-23-14-15-24(31-2)21-13-12-20(18-6-4-3-5-7-18)22(26(21)23)16-25(27)28/h3-12,14-15,22H,13,16H2,1-2H3/t22-/m0/s1
AFCUPBDXIAIONK-QFIPXVFZSA-N
[H][C@@]12CC(=O)N(C3=C1C(CC=C2C1=CC=CC=C1)=C(OC)C=C3)[S](=O)(=O)C1=CC=C(C)C=C1
C26H23NO4S
null
null
(5S)-10-methoxy-2-(4-methylbenzenesulfonyl)-6-phenyl-2-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),6,9,11-tetraen-3-one
null
null
null
InChI=1S/C21H25NO6/c1-24-14-7-11(8-15(25-2)20(14)27-4)6-13-9-12-10-16(26-3)21(28-5)18(22)17(12)19(13)23/h7-8,10,13H,6,9,22H2,1-5H3
AFCVXKYEGZBHQA-UHFFFAOYSA-N
COC1=CC(CC2CC3=CC(OC)=C(OC)C(N)=C3C2=O)=CC(OC)=C1OC
C21H25NO6
null
null
7-amino-5,6-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C45H36N12O4/c1-61-31-20-18-30(19-21-31)41-40-42(55(27-51-23-47-33-11-3-7-15-37(33)51)44(59)54(41)26-50-22-46-32-10-2-6-14-36(32)50)56(28-52-24-48-34-12-4-8-16-38(34)52)45(60)57(43(40)58)29-53-25-49-35-13-5-9-17-39(35)53/h2-25,41H,26-29H2,1H3
AFDAQJBCNUMNNL-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1N(CN2C=NC3=CC=CC=C23)C(=O)N(CN2C=NC3=CC=CC=C23)C2=C1C(=O)N(CN1C=NC3=CC=CC=C13)C(=O)N2CN1C=NC2=CC=CC=C12
C45H36N12O4
null
null
1,3,6,8-tetrakis[(1H-1,3-benzodiazol-1-yl)methyl]-5-(4-methoxyphenyl)-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4,7-trione
null
null
null
InChI=1S/C9H15N5O4/c1-12(2)9-10-7(13(3)4-5-15)6(14(17)18)8(16)11-9/h15H,4-5H2,1-3H3,(H,10,11,16)
AFDCOXPQESFMML-UHFFFAOYSA-N
CN(C)C1=NC(=O)C(=C(N1)N(C)CCO)[N](=O)=O
C9H15N5O4
CN(C)C1=NC(=O)C(=C(N1)N(C)CCO)N(=O)=O
null
2-(dimethylamino)-6-[(2-hydroxyethyl)(methyl)amino]-5-nitro-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H18Cl2F2N6O3/c1-3-33-20-26-10-17(19(24)25)30(20)12-7-8-18(15(23)9-12)34-11-13-14(22)5-4-6-16(13)31-21(32)29(2)27-28-31/h4-10,19H,3,11H2,1-2H3
AFDDENBLQZDTON-UHFFFAOYSA-N
CCOC1=NC=C(C(F)F)N1C1=CC(Cl)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C21H18Cl2F2N6O3
null
null
1-[3-chloro-2-({2-chloro-4-[5-(difluoromethyl)-2-ethoxy-1H-imidazol-1-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C43H68N2O8/c1-32-34(38(48)42(52-5)40(50-3)36(32)46)24-19-15-11-7-9-13-17-21-26-44-28-23-29-45(31-30-44)27-22-18-14-10-8-12-16-20-25-35-33(2)37(47)41(51-4)43(53-6)39(35)49/h7-31H2,1-6H3
AFDGPAPHIPQVMW-UHFFFAOYSA-N
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCN2CCCN(CC2)CCCCCCCCCCC3=C(C(=O)C(=C(C3=O)OC)OC)C
C43H68N2O8
COC1=C(OC)C(=O)C(CCCCCCCCCCN2CCCN(CCCCCCCCCCC3=C(C)C(=O)C(OC)=C(OC)C3=O)CC2)=C(C)C1=O
2-[10-[4-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-1,4-diazepan-1-yl]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
2-(10-{4-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-1,4-diazepan-1-yl}decyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
{"alternativeParents":["CHEMONTID:0002494","CHEMONTID:0002923","CHEMONTID:0003891","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001545","intermediateNodes":["CHEMONTID:0002802"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic ...
null
null
InChI=1S/C10H8N4O2/c15-5-4-7-2-1-3-8-10(7)16-6-9-11-12-13-14(8)9/h1-3,5H,4,6H2
AFDIBFFGZBSNQG-UHFFFAOYSA-N
O=CCC1=C2OCC3=NN=NN3C2=CC=C1
C10H8N4O2
C1C2=NN=NN2C3=CC=CC(=C3O1)CC=O
2-(4H-tetrazolo[5,1-c][1,4]benzoxazin-6-yl)acetaldehyde
2-{8-oxa-2,3,4,5-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(13),3,5,9,11-pentaen-10-yl}acetaldehyde
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0002434","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001257","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ca":1,"cn":1,"ep":1,"in":1,"us":1,"wo":1}
null
InChI=1S/C21H17FN4O/c1-12-5-4-6-16-19(12)20(14-7-8-18(22)23-11-14)26-21(25-16)17-10-15(27-3)9-13(2)24-17/h4-11H,1-3H3
AFDISSAWOAJAAR-UHFFFAOYSA-N
COC1=CC(C)=NC(=C1)C1=NC2=C(C(C)=CC=C2)C(=N1)C1=CN=C(F)C=C1
C21H17FN4O
null
null
4-(6-fluoropyridin-3-yl)-2-(4-methoxy-6-methylpyridin-2-yl)-5-methylquinazoline
null
null
null
InChI=1S/C26H17ClF4N8O/c27-13-2-4-19(38-10-33-36-37-38)14(8-13)12-6-20-15-9-16(15)23(39(20)21(40)7-12)25-34-22(24(28)35-25)11-1-3-18(32)17(5-11)26(29,30)31/h1-8,10,15-16,23H,9,32H2,(H,34,35)/t15-,16+,23+/m1/s1
AFDJVHIVKNGHIZ-SYJLOODJSA-N
[H][C@]12C[C@@]1([H])C1=CC(=CC(=O)N1[C@@H]2C1=NC(F)=C(N1)C1=CC(=C(N)C=C1)C(F)(F)F)C1=C(C=CC(Cl)=C1)N1C=NN=N1
C26H17ClF4N8O
null
null
(1aS,2S,7bR)-2-{5-[4-amino-3-(trifluoromethyl)phenyl]-4-fluoro-1H-imidazol-2-yl}-6-[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H,1aH,2H,4H,7bH-cyclopropa[a]indolizin-4-one
null
null
null
InChI=1S/C23H20F3N7O3S/c1-15-7-6-10-18(33-22(34)32(2)30-31-33)17(15)13-35-21(37-14-16-8-4-3-5-9-16)29-19-11-12-27-20(28-19)36-23(24,25)26/h3-12H,13-14H2,1-2H3
AFDNHXZIHUEBEC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(SCC2=CC=CC=C2)=NC2=NC(OC(F)(F)F)=NC=C2)C(C)=CC=C1
C23H20F3N7O3S
null
null
1-(2-{[(benzylsulfanyl)({[2-(trifluoromethoxy)pyrimidin-4-yl]imino})methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H31N5O5S/c1-19-6-8-20(9-7-19)24-25(33-39(34,35)23-12-10-21(11-13-23)28(2,3)4)31-18-32-26(24)37-14-15-38-27-29-16-22(36-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33)
AFDNMXWXTQCYFD-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)OC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C
C28H31N5O5S
CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)OC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C
4-tert-butyl-N-[6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
4-tert-butyl-N-(6-{2-[(5-methoxypyrimidin-2-yl)oxy]ethoxy}-5-(4-methylphenyl)pyrimidin-4-yl)benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0002811","CHEMONTID:0004233","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002308","...
null
null
InChI=1S/C28H25N3O5S/c1-16(2)27-29-15-20(28(34)30(27)21-10-6-7-11-22(21)31(35)36)25(33)23-24(32)17-12-13-18(14-17)26(23)37-19-8-4-3-5-9-19/h3-11,15-18H,12-14H2,1-2H3
AFDOYFDVVKBGHX-UHFFFAOYSA-N
CC(C)C1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=C(C=CC=C1)[N](=O)=O
C28H25N3O5S
null
null
3-(2-nitrophenyl)-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C34H61N11O11/c1-16(2)12-19(35)27(49)41-22(14-25(36)48)30(52)44-26(18(5)47)31(53)42-21(13-17(3)4)29(51)40-20(8-6-10-39-34(37)38)28(50)43-23(15-46)32(54)45-11-7-9-24(45)33(55)56/h16-24,26,46-47H,6-15,35H2,1-5H3,(H2,36,48)(H,40,51)(H,41,49)(H,42,53)(H,43,50)(H,44,52)(H,55,56)(H4,37,38,39)/t18-,19+,20+,21+,22+,23+...
AFEAOECCFIVXPR-AHBMLCCKSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O
C34H61N11O11
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C24H20BrF3N6O2S/c1-5-7-15-8-6-9-18(34-23(35)32(3)30-31-34)16(15)13-36-20-10-14(2)19(11-17(20)24(26,27)28)33-12-21(37-4)29-22(33)25/h6,8-12H,13H2,1-4H3
AFECIMGRZOBNDV-UHFFFAOYSA-N
CSC1=CN(C(Br)=N1)C1=CC(=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C24H20BrF3N6O2S
null
null
1-[2-({4-[2-bromo-4-(methylsulfanyl)-1H-imidazol-1-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H51NO/c1-5-30-32(29-23-24-29)33(35-25-28-20-16-14-17-21-28)27(4)31(34-30)22-18-13-11-9-7-6-8-10-12-15-19-26(2)3/h14,16-17,20-21,26,29H,5-13,15,18-19,22-25H2,1-4H3
AFEINRPDCQQVFM-UHFFFAOYSA-N
CCC1=C(C2CC2)C(OCC2=CC=CC=C2)=C(C)C(CCCCCCCCCCCCC(C)C)=N1
C33H51NO
null
null
4-(benzyloxy)-3-cyclopropyl-2-ethyl-5-methyl-6-(13-methyltetradecyl)pyridine
null
null
null
InChI=1S/C29H40ClN5O2/c1-20(2)33-9-5-6-21(17-33)15-31-16-22-7-10-34(18-22)23-8-11-35-19-26(32-29(35)12-23)24-13-25(30)28(37-4)14-27(24)36-3/h8,11-14,19-22,31H,5-7,9-10,15-18H2,1-4H3
AFELCZGSMXOVJO-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C1Cl)C1=CN2C=CC(=CC2=N1)N1CCC(CNCC2CCCN(C2)C(C)C)C1
C29H40ClN5O2
null
null
({1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl}methyl)({[1-(propan-2-yl)piperidin-3-yl]methyl})amine
null
null
null
InChI=1S/C27H29ClN4O4/c1-6-21-19(16-29)27(36-17-10-11-24(34-5)20(28)13-17)18-14-23(25(35-7-2)15-22(18)30-21)31-26(33)9-8-12-32(3)4/h8-11,13-15H,6-7,12H2,1-5H3,(H,31,33)/b9-8+
AFESKWRMLWWUGS-CMDGGOBGSA-N
CCC1=NC2=CC(=C(C=C2C(=C1C#N)OC3=CC(=C(C=C3)OC)Cl)NC(=O)/C=C/CN(C)C)OCC
C27H29ClN4O4
CCC1=NC2=CC(=C(C=C2C(=C1C#N)OC3=CC(=C(C=C3)OC)Cl)NC(=O)C=CCN(C)C)OCC
(E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
(2E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
null
null
null
InChI=1S/C19H18ClF2N3O/c1-4-16-18(12-6-7-17(20)23-10-12)25(11(3)24-16)19-14(21)8-13(26-5-2)9-15(19)22/h6-10H,4-5H2,1-3H3
AFEUFCUZDBTELE-UHFFFAOYSA-N
CCOC1=CC(F)=C(N2C(C)=NC(CC)=C2C2=CN=C(Cl)C=C2)C(F)=C1
C19H18ClF2N3O
null
null
2-chloro-5-[1-(4-ethoxy-2,6-difluorophenyl)-4-ethyl-2-methyl-1H-imidazol-5-yl]pyridine
null
null
null
InChI=1S/C15H13F4N3S2/c1-8(2)7-21-13(11(16)4-9(3)14(21)24)22-12(23)5-10(6-20-22)15(17,18)19/h4-6H,1,7H2,2-3H3
AFEVUFMUTWHTOC-UHFFFAOYSA-N
CC(=C)CN1C(=S)C(C)=CC(F)=C1N1N=CC(=CC1=S)C(F)(F)F
C15H13F4N3S2
null
null
2-[3-fluoro-5-methyl-1-(2-methylprop-2-en-1-yl)-6-sulfanylidene-1,6-dihydropyridin-2-yl]-5-(trifluoromethyl)-2,3-dihydropyridazine-3-thione
null
null
null
InChI=1S/C10H14/c1-2-9-6-8-3-5-10(9,4-1)7-8/h2,8H,1,3-7H2/i6D
AFEYPUTUUQHPJT-RAMDWTOOSA-N
[2H]C1C2CCC3(CCC=C13)C2
C10H14
null
null
(6-²H₁)tricyclo[5.2.1.0¹,⁵]dec-4-ene
null
null
null
InChI=1S/C61H106N14O13/c1-12-37(9)50(75-60(86)51(38(10)13-2)74-55(81)43(25-26-48(65)76)69-57(83)44(29-34(3)4)68-49(77)33-66-53(79)41(64)23-17-19-27-62)59(85)70-42(24-18-20-28-63)54(80)72-46(32-40-21-15-14-16-22-40)56(82)67-39(11)52(78)71-45(30-35(5)6)58(84)73-47(61(87)88)31-36(7)8/h14-16,21-22,34-39,41-47,50-51H,12-13,...
AFEZXTIJFBDDMD-DQKWPQHDSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C61H106N14O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2,6-diaminohexanamido]acetamido}-4-methylpentanamido]butanamido]-3-methylpentanamido]-3-methylpentanamido]hexanamido]-3-phenylpropanamido]propanamido]-4-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C18H13ClFN5/c19-16-15-17(25(11-21-15)10-12-4-2-1-3-5-12)24-18(23-16)22-14-8-6-13(20)7-9-14/h1-9,11H,10H2,(H,22,23,24)
AFFBHSZXLGFDLM-UHFFFAOYSA-N
C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3Cl)NC4=CC=C(C=C4)F
C18H13ClFN5
C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3Cl)NC4=CC=C(C=C4)F
9-benzyl-6-chloro-N-(4-fluorophenyl)purin-2-amine
9-benzyl-6-chloro-N-(4-fluorophenyl)-9H-purin-2-amine
null
null
null
InChI=1S/C25H28O5/c1-7-15-11-13(2)10-14(3)17(15)19-21(26)18-16-8-9-25(30-16,20(18)22(19)27)12-29-23(28)24(4,5)6/h7-11,16,18,20,27H,1,12H2,2-6H3
AFFCJFDNXGYCIM-UHFFFAOYSA-N
CC1=CC(C=C)=C(C2=C(O)C3C(C4OC3(COC(=O)C(C)(C)C)C=C4)C2=O)C(C)=C1
C25H28O5
null
null
[4-(2-ethenyl-4,6-dimethylphenyl)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.0²,⁶]deca-3,8-dien-1-yl]methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C10H10N2O2S2/c1-6(2)15-10-8-5-7(12(13)14)3-4-9(8)16-11-10/h3-6H,1-2H3
AFFDYLSTNQIJNO-UHFFFAOYSA-N
CC(C)SC1=NSC2=CC=C(C=C12)[N](=O)=O
C10H10N2O2S2
CC(C)SC1=NSC2=C1C=C(C=C2)[N+](=O)[O-]
5-nitro-3-propan-2-ylsulfanyl-1,2-benzothiazole
5-nitro-3-(propan-2-ylsulfanyl)-1,2-benzothiazole
null
null
null
InChI=1S/C21H18Cl2N4O5S/c1-2-33(31)6-5-32-20(28)9-16(13-3-4-18(22)14(7-13)10-24)17(11-25)15-8-19(27(29)30)21(23)26-12-15/h3-4,7-8,12,16-17H,2,5-6,9H2,1H3/t16-,17-,33?/m1/s1
AFFFHRYATZOLOS-VDZFOUKMSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Cl)C(=C1)[N](=O)=O)C1=CC(C#N)=C(Cl)C=C1
C21H18Cl2N4O5S
null
null
2-(ethanesulfinyl)ethyl (3S,4S)-3-(4-chloro-3-cyanophenyl)-4-(6-chloro-5-nitropyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C23H31ClN4O2/c1-2-3-4-5-6-7-8-9-10-11-18-12-15-21(25)23(16-18)27-26-22-17-19(28(29)30)13-14-20(22)24/h12-17H,2-11,25H2,1H3
AFFJOBBOYZKACX-UHFFFAOYSA-N
CCCCCCCCCCCC1=CC=C(N)C(=C1)N=NC1=CC(=CC=C1Cl)[N](=O)=O
C23H31ClN4O2
null
null
2-[2-(2-chloro-5-nitrophenyl)diazen-1-yl]-4-undecylaniline
null
null
null
InChI=1S/C9H15NO/c1-2-3-5-8-6-4-7-9(11)10-8/h4,7-8H,2-3,5-6H2,1H3,(H,10,11)
AFFKGMHEBQUNJD-UHFFFAOYSA-N
CCCCC1CC=CC(=O)N1
C9H15NO
CCCCC1CC=CC(=O)N1
2-butyl-2,3-dihydro-1H-pyridin-6-one
6-butyl-1,2,5,6-tetrahydropyridin-2-one
null
null
null
InChI=1S/C45H77N13O17S2/c1-21(2)17-26-38(69)57-34(43(74)75)45(5,6)77-76-20-29(55-36(67)25(13-14-31(62)63)51-35(66)24(50-23(4)61)11-8-9-15-46)42(73)58(7)30(12-10-16-49-44(47)48)40(71)54-28(19-59)39(70)52-27(18-32(64)65)37(68)56-33(22(3)60)41(72)53-26/h21-22,24-30,33-34,59-60H,8-20,46H2,1-7H3,(H,50,61)(H,51,66)(H,52,70)(...
AFFVSUHDFYBWII-RRRYFONCSA-N
[H][C@]1(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](CSSC(C)(C)[C@H](NC(=O)[C@H](CC(C)C)NC1=O)C(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O
C45H77N13O17S2
null
null
(4R,7S,10S,13S,16S,19S,22R)-22-[(2S)-2-[(2S)-6-amino-2-acetamidohexanamido]-4-carboxybutanamido]-19-(3-carbamimidamidopropyl)-13-(carboxymethyl)-10-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-3,3,20-trimethyl-7-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxylic acid
null
null
null
InChI=1S/C18H17ClN8O2S/c1-11(28)25(10-14(29)23-18-21-5-7-30-18)17-12(8-20)9-22-27(17)16-15(19)13-4-2-3-6-26(13)24-16/h5,7,9H,2-4,6,10H2,1H3,(H,21,23,29)
AFGADGXUJABTRO-UHFFFAOYSA-N
CC(=O)N(CC(=O)NC1=NC=CS1)C1=C(C=NN1C1=NN2CCCCC2=C1Cl)C#N
C18H17ClN8O2S
null
null
2-[N-(1-{3-chloro-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}-4-cyano-1H-pyrazol-5-yl)acetamido]-N-(1,3-thiazol-2-yl)acetamide
null
null
null
InChI=1S/C18H19F3N4O3/c1-11(18(19,20)21)22-15(26)17(28)25-8-6-24(7-9-25)16(27)14-10-12-4-2-3-5-13(12)23-14/h2-5,10-11,23H,6-9H2,1H3,(H,22,26)/t11-/m0/s1
AFGDAZNIYUHRAX-NSHDSACASA-N
C[C@@H](C(F)(F)F)NC(=O)C(=O)N1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2
C18H19F3N4O3
CC(C(F)(F)F)NC(=O)C(=O)N1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-2-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-2-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
null
null
null
InChI=1S/C22H26F3NO5/c1-4-6-16-12-20(22(23,24)25)26-13-19(16)30-10-5-9-29-17-7-8-18(15(2)11-17)31-14-21(27)28-3/h7-8,11-13H,4-6,9-10,14H2,1-3H3
AFGGGLFEQWQZFB-UHFFFAOYSA-N
CCCC1=CC(=NC=C1OCCCOC1=CC(C)=C(OCC(=O)OC)C=C1)C(F)(F)F
C22H26F3NO5
CCCC1=CC(=NC=C1OCCCOC1=CC(C)=C(OCC(=O)OC)C=C1)C(F)(F)F
null
methyl 2-[2-methyl-4-(3-{[4-propyl-6-(trifluoromethyl)pyridin-3-yl]oxy}propoxy)phenoxy]acetate
null
null
null
InChI=1S/C14H15F6NOS2/c1-3-13(12(23)21-2,24(22)5-4-14(18,19)20)8-6-9(15)11(17)10(16)7-8/h6-7H,3-5H2,1-2H3,(H,21,23)
AFGIRBYDCAGBJE-UHFFFAOYSA-N
CCC(C(=S)NC)(C1=CC(F)=C(F)C(F)=C1)[S](=O)CCC(F)(F)F
C14H15F6NOS2
null
null
N-methyl-2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropanesulfinyl)butanethioamide
null
null
null
InChI=1S/C32H46N2O4S/c1-3-4-12-19-34(2)39(37,38)20-13-10-8-6-5-7-9-11-14-24-21-27(36)22-25-15-17-28-29-23-26(35)16-18-30(29)33-32(28)31(24)25/h16,18,21-23,33,35-36H,3-15,17,19-20H2,1-2H3
AFGJIRXXVUAHBG-UHFFFAOYSA-N
CCCCCN(C)[S](=O)(=O)CCCCCCCCCCC1=C2C3=C(CCC2=CC(O)=C1)C1=CC(O)=CC=C1N3
C32H46N2O4S
CCCCCN(C)S(=O)(=O)CCCCCCCCCCC1=C2C(=CC(=C1)O)CCC3=C2NC4=C3C=C(C=C4)O
10-(3,8-dihydroxy-6,11-dihydro-5H-benzo[a]carbazol-1-yl)-N-methyl-N-pentyldecane-1-sulfonamide
10-{3,8-dihydroxy-5H,6H,11H-benzo[a]carbazol-1-yl}-N-methyl-N-pentyldecane-1-sulfonamide
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0004162","CHEMONTID:0004196","CHEMONTID:0004646","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"de":1,"us":2}
null
InChI=1S/C22H16F7N7O3/c1-34-20(37)36(33-32-34)18-13(12(11-2-3-11)4-5-14(18)23)10-38-17-8-9-35(31-17)15-6-7-16(21(24,25)26)30-19(15)39-22(27,28)29/h4-9,11H,2-3,10H2,1H3
AFGJODBEPGKXBH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(OC(F)(F)F)N=C(C=C2)C(F)(F)F)C(=CC=C1F)C1CC1
C22H16F7N7O3
null
null
1-{3-cyclopropyl-6-fluoro-2-[({1-[2-(trifluoromethoxy)-6-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H21F4N3O6/c1-6-27-17(29)13(14(16(26-27)31-5)32-18(30)33-19(2,3)4)15(28)25-12-9-10(21)7-8-11(12)20(22,23)24/h7-9H,6H2,1-5H3,(H,25,28)
AFGMPPLMVGXBMN-UHFFFAOYSA-N
CCN1N=C(OC)C(OC(=O)OC(C)(C)C)=C(C(=O)NC2=C(C=CC(F)=C2)C(F)(F)F)C1=O
C20H21F4N3O6
null
null
tert-butyl 1-ethyl-5-{[5-fluoro-2-(trifluoromethyl)phenyl]carbamoyl}-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C24H17N3O4S/c1-2-14-4-3-5-17(10-14)21-26-13-18(22(29)27(21)24-25-8-9-32-24)23(30)31-20-12-19(28)15-6-7-16(20)11-15/h1,3-5,8-10,12-13,15-16H,6-7,11H2
AFGUZTXLJCNZJF-UHFFFAOYSA-N
O=C(OC1=CC(=O)C2CCC1C2)C1=CN=C(N(C2=NC=CS2)C1=O)C1=CC(=CC=C1)C#C
C24H17N3O4S
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 2-(3-ethynylphenyl)-6-oxo-1-(1,3-thiazol-2-yl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C26H32O10/c1-29-17-11-13-9-15(25(27)35-7)16(26(28)36-8)10-14-12-18(30-2)22(32-4)24(34-6)20(14)19(13)23(33-5)21(17)31-3/h11-12,15-16H,9-10H2,1-8H3
AFHACLZUBFIPRK-UHFFFAOYSA-N
COC(=O)C1CC2=CC(OC)=C(OC)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2CC1C(=O)OC
C26H32O10
null
null
9,10-dimethyl 3,4,5,14,15,16-hexamethoxytricyclo[10.4.0.0²,⁷]hexadeca-1(16),2,4,6,12,14-hexaene-9,10-dicarboxylate
null
null
null
InChI=1S/C48H33N/c1-3-12-34(13-4-1)36-22-27-41(28-23-36)49(43-31-24-35-14-7-8-17-39(35)32-43)42-29-25-38(26-30-42)47-33-40-18-11-21-44(37-15-5-2-6-16-37)48(40)46-20-10-9-19-45(46)47/h1-33H
AFHAWEVHPGARJG-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=C2C=CC=CC2=C2C(C=CC=C2C2=CC=CC=C2)=C1)C1=CC2=C(C=CC=C2)C=C1
C48H33N
C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=C2C=CC=CC2=C2C(C=CC=C2C2=CC=CC=C2)=C1)C1=CC2=C(C=CC=C2)C=C1
null
N-(naphthalen-2-yl)-N-[4-(4-phenylphenanthren-9-yl)phenyl]-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C29H37F4NOS2/c1-7-8-9-11-20(2)21(3)37-27(34-23-12-10-13-24(19-23)35-28(4,5)6)16-17-36-26-15-14-22(18-25(26)30)29(31,32)33/h10,12-21H,7-9,11H2,1-6H3/b17-16+,34-27?
AFHBJYRMHCLUSD-YLNXINLWSA-N
CCCCCC(C)C(C)SC(\C=C\SC1=C(F)C=C(C=C1)C(F)(F)F)=NC1=CC(OC(C)(C)C)=CC=C1
C29H37F4NOS2
null
null
(2E)-N-[3-(tert-butoxy)phenyl]-3-{[2-fluoro-4-(trifluoromethyl)phenyl]sulfanyl}-1-[(3-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C29H25N5O2/c1-21-27(29(36)34(32(21)2)25-16-10-5-11-17-25)30-26(35)19-18-23-20-33(24-14-8-4-9-15-24)31-28(23)22-12-6-3-7-13-22/h3-20H,1-2H3,(H,30,35)/b19-18+
AFHBLMPRYKUCQB-VHEBQXMUSA-N
CN1N(C(=O)C(NC(=O)\C=C\C2=CN(N=C2C2=CC=CC=C2)C2=CC=CC=C2)=C1C)C1=CC=CC=C1
C29H25N5O2
Cc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C
(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
(2E)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-enamide
{"alternativeParents":["CHEMONTID:0003282","CHEMONTID:0000205","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002019","intermediateNodes":[...
null
null
InChI=1S/C35H26O4/c36-35(37)34-32-24(13-11-22-15-17-28(20-30(22)32)38-26-7-3-1-4-8-26)19-25-14-12-23-16-18-29(21-31(23)33(25)34)39-27-9-5-2-6-10-27/h1-10,15-21H,11-14H2,(H,36,37)
AFHDTBCNHWCFOV-UHFFFAOYSA-N
OC(=O)C1=C2C(CCC3=CC=C(OC4=CC=CC=C4)C=C23)=CC2=C1C1=CC(OC3=CC=CC=C3)=CC=C1CC2
C35H26O4
null
null
6,20-diphenoxypentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-2-carboxylic acid
null
null
null
InChI=1S/C5H4I.Tl/c6-5-3-1-2-4-5;/h1-4H;/q-1;+1
AFHDTIVPYKQWHJ-UHFFFAOYSA-N
I[C-]12[CH]3=[CH]4[CH]5=[CH]1[Tl+]2345
C5H4ITl
I[C-]12[CH]3=[CH]4[CH]5=[CH]1[Tl+]2345
null
2-iodo-1-thallapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-dien-1-ylium-2-uide
null
null
null
InChI=1S/C23H19F3N8O/c24-23(25,26)15-2-4-16(5-3-15)28-22-27-8-14-9-33(12-20(14)29-22)17-10-34(11-17)21(35)13-1-6-18-19(7-13)31-32-30-18/h1-8,17H,9-12H2,(H,27,28,29)(H,30,31,32)
AFHDUVMZZRTTLM-UHFFFAOYSA-N
C1C(CN1C(=O)C2=CC3=NNN=C3C=C2)N4CC5=CN=C(N=C5C4)NC6=CC=C(C=C6)C(F)(F)F
C23H19F3N8O
C1C(CN1C(=O)C2=CC3=NNN=C3C=C2)N4CC5=CN=C(N=C5C4)NC6=CC=C(C=C6)C(F)(F)F
2H-benzotriazol-5-yl-[3-[2-[4-(trifluoromethyl)anilino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]azetidin-1-yl]methanone
6-[1-(1H-1,2,3-benzotriazole-6-carbonyl)azetidin-3-yl]-N-[4-(trifluoromethyl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
null
null
null
InChI=1S/C17H16BrIN4O4S/c1-4-28(25,26)16-14(21-17-20-13(19)11(18)9-23(16)17)22(2)15(24)10-7-5-6-8-12(10)27-3/h5-9H,4H2,1-3H3
AFHDWDBFHOXWTA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C(Br)=CN12)N(C)C(=O)C1=C(OC)C=CC=C1
C17H16BrIN4O4S
null
null
N-[6-bromo-3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-2-methoxy-N-methylbenzamide
null
null
null
InChI=1S/C47H46N2O7S/c50-43(31-57-47(32-16-4-1-5-17-32,33-18-6-2-7-19-33)34-20-8-3-9-21-34)48-40-26-14-15-27-42(40)56-44(51)29-28-41(45(52)53)49-46(54)55-30-39-37-24-12-10-22-35(37)36-23-11-13-25-38(36)39/h1-13,16-25,39-42H,14-15,26-31H2,(H,48,50)(H,49,54)(H,52,53)/t40?,41-,42?/m0/s1
AFHFVHRJQCGGCL-FNLCGDJYSA-N
OC(=O)[C@H](CCC(=O)OC1CCCCC1NC(=O)CSC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12
C47H46N2O7S
OC(=O)C(CCC(=O)OC1CCCCC1NC(=O)CSC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12
null
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-oxo-5-[(2-{2-[(triphenylmethyl)sulfanyl]acetamido}cyclohexyl)oxy]pentanoic acid
null
null
null
InChI=1S/C27H22FN7O/c1-35(2)14-15-7-18(13-29-12-15)16-3-4-23-22(10-16)25(34-33-23)27-31-24-21(5-6-30-26(24)32-27)17-8-19(28)11-20(36)9-17/h3-13,36H,14H2,1-2H3,(H,33,34)(H,30,31,32)
AFHGPCIRYULTIE-UHFFFAOYSA-N
CN(C)CC1=CC(=CN=C1)C2=CC3=C(C=C2)NN=C3C4=NC5=NC=CC(=C5N4)C6=CC(=CC(=C6)F)O
C27H22FN7O
CN(C)CC1=CC(=CN=C1)C2=CC3=C(C=C2)NN=C3C4=NC5=NC=CC(=C5N4)C6=CC(=CC(=C6)F)O
3-[2-[5-[5-[(dimethylamino)methyl]pyridin-3-yl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
3-[2-(5-{5-[(dimethylamino)methyl]pyridin-3-yl}-1H-indazol-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
null
{"us":1}
null
InChI=1S/C21H15ClFNO2/c22-15-9-10-18-17(12-15)24-19(14-7-4-8-16(23)11-14)21(26-18)20(25)13-5-2-1-3-6-13/h1-12,19,21,24H/t19-,21-/m1/s1
AFHJGNOQSWIWCS-VCZXBEBOSA-N
FC1=CC=CC(=C1)[C@H]1NC2=CC(Cl)=CC=C2O[C@H]1C(=O)C1=CC=CC=C1
C21H15ClFNO2
null
null
(2R,3R)-2-benzoyl-6-chloro-3-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
null
null
null
InChI=1S/C19H13Cl2NO2S/c1-10-4-16(21)15(19-17(23)8-25-9-18(19)24)6-14(10)13-3-2-12(20)5-11(13)7-22/h2-6,23H,8-9H2,1H3
AFHKGZMCRYRIJS-UHFFFAOYSA-N
CC1=CC(Cl)=C(C=C1C1=C(C=C(Cl)C=C1)C#N)C1=C(O)CSCC1=O
C19H13Cl2NO2S
null
null
4,4'-dichloro-5'-(5-hydroxy-3-oxo-3,6-dihydro-2H-thiopyran-4-yl)-2'-methyl-[1,1'-biphenyl]-2-carbonitrile
null
null
null
InChI=1S/C31H39FN6O4/c1-31(2,41)23-11-6-12-24(18-23)35-29(34-20-33)36-26-14-8-16-38(30(40)42-3)27(26)28(39)37-15-7-9-21(19-37)17-22-10-4-5-13-25(22)32/h4-6,10-13,18,21,26-27,41H,7-9,14-17,19H2,1-3H3,(H2,34,35,36)
AFHKVIXQICMUTL-UHFFFAOYSA-N
COC(=O)N1CCCC(N=C(NC#N)NC2=CC(=CC=C2)C(C)(C)O)C1C(=O)N1CCCC(CC2=C(F)C=CC=C2)C1
C31H39FN6O4
null
null
methyl 3-{[(cyanoamino)({N-[3-(2-hydroxypropan-2-yl)phenyl]amino})methylidene]amino}-2-{3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}piperidine-1-carboxylate
null
null
null
InChI=1S/C15H10O5S/c1-6-9-11(17)7-4-3-5-8(16)10(7)12(18)14(9)21-13(6)15(19)20-2/h3-5,16H,1-2H3
AFHOYFZFEUBEIR-UHFFFAOYSA-N
COC(=O)C1=C(C)C2=C(S1)C(=O)C1=C(O)C=CC=C1C2=O
C15H10O5S
CC1=C(SC2=C1C(=O)C3=C(C2=O)C(=CC=C3)O)C(=O)OC
methyl 8-hydroxy-3-methyl-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
methyl 8-hydroxy-3-methyl-4,9-dioxo-4H,9H-naphtho[2,3-b]thiophene-2-carboxylate
{"alternativeparents":["CHEMONTID:0002017","CHEMONTID:0003670","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000023","directparent":"CHEMONTID:0002572","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
null
null
InChI=1S/C22H23Cl2F2NS2/c1-4-5-14(2)15(3)29-22(27-17-7-8-19(25)18(24)13-17)10-11-28-21-9-6-16(23)12-20(21)26/h6-15H,4-5H2,1-3H3/b11-10+,27-22?
AFHQGRRROSJWHZ-BISDKQQWSA-N
CCCC(C)C(C)SC(\C=C\SC1=C(F)C=C(Cl)C=C1)=NC1=CC(Cl)=C(F)C=C1
C22H23Cl2F2NS2
null
null
(2E)-3-[(4-chloro-2-fluorophenyl)sulfanyl]-N-(3-chloro-4-fluorophenyl)-1-[(3-methylhexan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H26N4O/c1-14-11-22-20-18(23-14)17-13-24(3)12-15(19(17)25(20)4)10-21(2,26)16-8-6-5-7-9-16/h5-9,11,15,26H,10,12-13H2,1-4H3
AFHVJFJPXOLZHD-UHFFFAOYSA-N
CC1=CN=C2C(=N1)C3=C(N2C)C(CN(C3)C)CC(C)(C4=CC=CC=C4)O
C21H26N4O
CC1=CN=C2C(=N1)C3=C(N2C)C(CN(C3)C)CC(C)(C4=CC=CC=C4)O
2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol
2-phenyl-1-{4,8,12-trimethyl-3,6,8,12-tetraazatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6-tetraen-10-yl}propan-2-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0000067","CHEMONTID:0002809","CHEMONTID:0002279","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:0003073"],"substituents":["Pyrrolopyrazine","Aralkylamine","Mon...
{"wo":1,"us":3}
null
InChI=1S/C27H29NO10/c1-15(29)34-14-22-24(35-16(2)30)25(36-17(3)31)23(27(38-22)37-18(4)32)28-26(33)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,22-25,27H,14H2,1-4H3,(H,28,33)/t22-,23-,24-,25-,27-/m1/s1
AFHYHMYZNQHLJS-CXTGUETESA-N
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)C2=CC=C(C=C2)C2=CC=CC=C2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
C27H29NO10
null
null
[(2R,3S,4R,5R,6S)-3,4,6-tris(acetyloxy)-5-{[1,1'-biphenyl]-4-amido}oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C21H15F8N3O/c1-11(31-19(33)14-3-2-5-30-18(14)21(27,28)29)7-15-16(22)8-13(9-17(15)23)32-6-4-12(10-32)20(24,25)26/h2-6,8-11H,7H2,1H3,(H,31,33)
AFIBFUYEQFUAJR-UHFFFAOYSA-N
CC(CC1=C(F)C=C(C=C1F)N1C=CC(=C1)C(F)(F)F)NC(=O)C1=C(N=CC=C1)C(F)(F)F
C21H15F8N3O
null
null
N-(1-{2,6-difluoro-4-[3-(trifluoromethyl)-1H-pyrrol-1-yl]phenyl}propan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C47H29N7O/c1-4-14-30(15-5-1)43-48-44(31-16-6-2-7-17-31)50-47(49-43)54-40-23-13-11-21-36(40)38-28-37-35-20-10-12-22-39(35)53(41(37)29-42(38)54)34-26-24-33(25-27-34)46-52-51-45(55-46)32-18-8-3-9-19-32/h1-29H
AFIDRUQKUZTYAJ-UHFFFAOYSA-N
O1C(=NN=C1C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C=C1N(C3=CC=CC=C3C1=C2)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C47H29N7O
null
null
2,4-diphenyl-6-{7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-5H,7H-indolo[2,3-b]carbazol-5-yl}-1,3,5-triazine
null
null
null
InChI=1S/C23H20F4N6O3S/c1-3-13-9-18-15(10-16(13)24)19(21(28)34)20(33(18)22-29-7-4-8-30-22)17-6-5-14(11-31-17)37(35,36)32-12(2)23(25,26)27/h4-12,32H,3H2,1-2H3,(H2,28,34)/t12-/m0/s1
AFIGJCQVAPBXGZ-LBPRGKRZSA-N
CCC1=C(F)C=C2C(=C1)N(C(=C2C(N)=O)C1=CC=C(C=N1)[S](=O)(=O)N[C@@H](C)C(F)(F)F)C1=NC=CC=N1
C23H20F4N6O3S
CCC1=C(C=C2C(=C1)N(C(=C2C(=O)N)C3=NC=C(C=C3)S(=O)(=O)NC(C)C(F)(F)F)C4=NC=CC=N4)F
6-ethyl-5-fluoro-1-pyrimidin-2-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyridin-2-yl]indole-3-carboxamide
6-ethyl-5-fluoro-1-(pyrimidin-2-yl)-2-(5-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}pyridin-2-yl)-1H-indole-3-carboxamide
{"alternativeParents":["CHEMONTID:0001861","CHEMONTID:0002497","CHEMONTID:0002556","CHEMONTID:0002257","CHEMONTID:0000075","CHEMONTID:0001585","CHEMONTID:0001031","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000151...
{"ca":1,"co":1,"ep":1,"jp":1,"sg":2,"us":4,"wo":2}
null
InChI=1S/C20H17N3O5S/c1-11-4-5-16(12(2)8-11)22-19(14-6-7-29-10-14)21-9-15(20(22)26)18(25)17(13(3)24)23(27)28/h4-10,24H,1-3H3
AFIGOHAXMPZQEO-UHFFFAOYSA-N
CC(O)=C(C(=O)C1=CN=C(N(C1=O)C1=C(C)C=C(C)C=C1)C1=CSC=C1)[N](=O)=O
C20H17N3O5S
null
null
3-(2,4-dimethylphenyl)-5-(3-hydroxy-2-nitrobut-2-enoyl)-2-(thiophen-3-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C35H21N4O.Pt/c36-21-23-18-19-30(37-22-23)26-11-5-10-25(20-26)28-14-7-16-32-34(28)38-35(29-13-3-4-17-33(29)40)39(32)31-15-6-9-24-8-1-2-12-27(24)31;/h1-19,22,40H;/q-1;+2/p-1
AFIHZOTZURTIIR-UHFFFAOYSA-M
N#CC1=CC=C2C3=[C-]4C(=CC=C3)C3=CC=CC5=C3[N]3=C(N5C5=CC=CC6=C5C=CC=C6)C5=CC=CC=C5[O-][Pt++]43[N]2=C1 |c:8,10,15,17,20,26,28,31,33,38,40,48,t:2,4,6,13,24,36,(17.34,5.04,;15.95,5.71,;14.57,6.38,;14.45,7.92,;13.06,8.58,;11.81,7.51,;10.63,7.74,;9.6,6.67,;8.43,7.39,;8.14,8.65,;9.24,9.44,;10.52,9.01,;7.31,7.24,;6.51,8.34,;5.1...
C35H20N4OPt
null
null
null
null
null
null
InChI=1S/C16H17F4N3O2/c1-3-24-6-7-25-13-10-21-9-12(17)15(13)23(2)11-4-5-22-14(8-11)16(18,19)20/h4-5,8-10H,3,6-7H2,1-2H3
AFIILMSMNUJBPL-UHFFFAOYSA-N
CCOCCOC1=CN=CC(F)=C1N(C)C1=CC=NC(=C1)C(F)(F)F
C16H17F4N3O2
null
null
3-(2-ethoxyethoxy)-5-fluoro-N-methyl-N-[2-(trifluoromethyl)pyridin-4-yl]pyridin-4-amine
null
null
null
InChI=1S/C14H6Cl3FN4S/c15-10-4-7(13(17)23-10)11-12(16)21-22-14(11)20-9-2-1-6(5-19)3-8(9)18/h1-4H,(H2,20,21,22)
AFINTMBVWSBXIQ-UHFFFAOYSA-N
FC1=C(NC2=NNC(Cl)=C2C2=C(Cl)SC(Cl)=C2)C=CC(=C1)C#N
C14H6Cl3FN4S
null
null
4-{[5-chloro-4-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-3-yl]amino}-3-fluorobenzonitrile
null
null
null
InChI=1S/C17H18F3IN4O/c1-3-10(8-13(26)11-6-4-5-7-12(11)21)24-16-23-9(2)14(15(22)25-16)17(18,19)20/h4-7,10H,3,8H2,1-2H3,(H3,22,23,24,25)
AFIRBIYXWHMPHO-UHFFFAOYSA-N
CCC(CC(=O)C1=C(I)C=CC=C1)NC1=NC(N)=C(C(C)=N1)C(F)(F)F
C17H18F3IN4O
null
null
3-{[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1-(2-iodophenyl)pentan-1-one
null
null
null
InChI=1S/C17H10Br2Cl2N2O4/c1-23-16(24)13(14(15(19)22-23)27-17(25)26-2)12-8(18)6-10(21)7-4-3-5-9(20)11(7)12/h3-6H,1-2H3
AFIROWDOTGZOPG-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1Br)C1=C(Br)C=C(Cl)C2=C1C(Cl)=CC=C2
C17H10Br2Cl2N2O4
null
null
3-bromo-5-(2-bromo-4,8-dichloronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C18H16ClN3O3/c1-12-6-8-13(9-7-12)25-11-16-20-15-5-3-2-4-14(15)18(24)22(16)21-17(23)10-19/h2-9H,10-11H2,1H3,(H,21,23)
AFIUROPIGDELKQ-UHFFFAOYSA-N
CC1=CC=C(OCC2=NC3=CC=CC=C3C(=O)N2NC(=O)CCl)C=C1
C18H16ClN3O3
null
null
2-chloro-N-{2-[(4-methylphenoxy)methyl]-4-oxo-3,4-dihydroquinazolin-3-yl}acetamide
null
null
null
InChI=1S/C19H34N2O4.C16H21N3O12S3/c1-4-8-15(12-25-5-2)20-13(3)18(22)21-16-10-7-6-9-14(16)11-17(21)19(23)24;20-14(18(8-11-32(22,23)24)9-12-33(25,26)27)7-4-10-30-15-16(19(21)31-17-15)34(28,29)13-5-2-1-3-6-13/h13-17,20H,4-12H2,1-3H3,(H,23,24);1-3,5-6H,4,7-12H2,(H,22,23,24)(H,25,26,27)/t13-,14-,15-,16-,17-;/m0./s1
AFJGJABNHPZBMI-LQCLSJOXSA-N
[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)COCC)[C@@]1([H])CCCC2)C(O)=O.O[S](=O)(=O)CCN(CC[S](O)(=O)=O)C(=O)CCCOC1=NO[N](=O)=C1[S](=O)(=O)C1=CC=CC=C1
C35H55N5O16S3
null
null
(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxypentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid; 2-(4-{[3-(benzenesulfonyl)-2-oxo-1,2λ⁵,5-oxadiazol-4-yl]oxy}-N-(2-sulfoethyl)butanamido)ethane-1-sulfonic acid
null
null
null
InChI=1S/C13H20O3/c1-9(2)10-6-8-13(3,12(15)16)7-4-5-11(10)14/h4-8H2,1-3H3,(H,15,16)
AFJNNPVZVNXHPK-UHFFFAOYSA-N
CC(C)=C1CCC(C)(CCCC1=O)C(O)=O
C13H20O3
null
null
1-methyl-5-oxo-4-(propan-2-ylidene)cyclooctane-1-carboxylic acid
null
null
null
InChI=1S/C20H10F9N7OS/c1-8-11(36-17(20(27,28)29)34-16(35-36)19(24,25)26)6-30-14(32-8)9-4-2-3-5-10(9)33-15(37)12-13(18(21,22)23)31-7-38-12/h2-7H,1H3,(H,33,37)
AFJPOCMDXWDVFB-UHFFFAOYSA-N
CC1=NC(=NC=C1N1N=C(N=C1C(F)(F)F)C(F)(F)F)C1=C(NC(=O)C2=C(N=CS2)C(F)(F)F)C=CC=C1
C20H10F9N7OS
null
null
N-(2-{5-[3,5-bis(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-4-methylpyrimidin-2-yl}phenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C21H20ClFN2O4/c1-12(2)29-19(26)9-16(13-4-6-15(23)7-5-13)18(10-24)14-8-17(21(27)28-3)20(22)25-11-14/h4-8,11-12,16,18H,9H2,1-3H3/t16-,18-/m1/s1
AFJQQTVTSYQBRC-AWMLGPFDSA-N
COC(=O)C1=CC(=CN=C1Cl)[C@@H](C#N)[C@H](CC(=O)OC(C)C)C1=CC=C(F)C=C1
C21H20ClFN2O4
null
null
methyl 2-chloro-5-[(1S,2S)-1-cyano-2-(4-fluorophenyl)-4-oxo-4-(propan-2-yloxy)butyl]pyridine-3-carboxylate
null
null
null
InChI=1S/2C46H33N5.2Mg/c2*1-28-7-13-31(14-8-28)43-35-19-21-37(48-35)44(32-15-9-29(2)10-16-32)39-23-25-41(50-39)46(34-6-4-5-27-47-34)42-26-24-40(51-42)45(38-22-20-36(43)49-38)33-17-11-30(3)12-18-33;;/h2*4-27H,1-3H3;;/q2*-2;2*+2
AFJRGNUHCHAEPF-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=C2C=CC3=[N]2[Mg++]245[N-]6C1=CC=C6C(=C1C=CC(C(=C6C=CC([N-]26)=C3C2=CC=C(C)C=C2)C2=CC=C(C)C=C2)=[N]41)C1=CC=CC=[N]1[Mg++]123[N-]4C6=CC=C4C(=C4C=CC(C(=C7C=CC([N-]17)=C(C1=[N]2C(C=C1)=C6C1=CC=C(C)C=C1)C1=CC=C(C)C=C1)C1=CC=C(C)C=C1)=[N]34)C1=CC=CC=[N]51
C92H66Mg2N10
null
null
null
null
null
null
InChI=1S/C17H9ClF4IN3O3/c18-11-4-1-8(17(20,21)22)5-13(11)26-15(10-3-2-9(23)6-12(10)19)24-16(25-26)29-7-14(27)28/h1-6H,7H2,(H,27,28)
AFJVOMMWRYTLEW-UHFFFAOYSA-N
OC(=O)COC1=NN(C(=N1)C1=C(F)C=C(I)C=C1)C1=CC(=CC=C1Cl)C(F)(F)F
C17H9ClF4IN3O3
null
null
2-({1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(2-fluoro-4-iodophenyl)-1H-1,2,4-triazol-3-yl}oxy)acetic acid
null
null
null
InChI=1S/C14H7BrF3N5O4/c15-8-4-19-13(20-5-8)26-12-3-9(23(24)25)1-2-11(12)22-7-10(6-21-22)27-14(16,17)18/h1-7H
AFJYJXKJMXQTDP-UHFFFAOYSA-N
FC(F)(F)OC1=CN(N=C1)C1=C(OC2=NC=C(Br)C=N2)C=C(C=C1)[N](=O)=O
C14H7BrF3N5O4
null
null
5-bromo-2-{5-nitro-2-[4-(trifluoromethoxy)-1H-pyrazol-1-yl]phenoxy}pyrimidine
null
null
null
InChI=1S/2C15H11ClN2O2.Ag.NO3/c2*16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13;;2-1(3)4/h2*1-8H,9H2,(H,17,19);;/q;;+1;-1
AFKHWNKYUCJKQH-UHFFFAOYSA-N
[O-][N](=O)=O.ClC1=CC=C2NC(=O)C[N](=[O][Ag+][O]=[N]3=C(C4=CC=CC=C4)C4=CC(Cl)=CC=C4NC(=O)C3)=C(C3=CC=CC=C3)C2=C1 |c:20,22,28,30,41,43,47,t:4,6,18,25,39,(8.91,,;8.91,1.54,;7.58,2.31,;10.25,2.31,;,10.14,;1.13,11.19,;.79,12.69,;1.92,13.74,;3.39,13.28,;4.35,14.49,;5.89,14.49,;6.56,15.88,;6.85,13.28,;6.5,11.78,;7.71,10.82,;8...
C30H22AgCl2N5O7
null
null
bis[(7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4λ⁵-benzodiazepin-4-ylidene)-λ³-oxy]silverylium nitrate
null
null
null
InChI=1S/C22H27N3O5/c1-3-22(14-18(24-30-22)16-7-5-4-6-8-16)19(26)23-17-13-21(2,29-15-17)20(27)25-9-11-28-12-10-25/h3-8,17H,1,9-15H2,2H3,(H,23,26)
AFKJPUDIKXDFSW-UHFFFAOYSA-N
CC1(CC(CO1)NC(=O)C1(CC(=NO1)C1=CC=CC=C1)C=C)C(=O)N1CCOCC1
C22H27N3O5
CC1(CC(CO1)NC(=O)C1(CC(=NO1)C1=CC=CC=C1)C=C)C(=O)N1CCOCC1
null
5-ethenyl-N-[5-methyl-5-(morpholine-4-carbonyl)oxolan-3-yl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C29H33Cl2F3N4O6S/c1-6-45(42,43)22-8-7-17(30)11-16(22)13-38-25(39)19-12-21(29(32,33)34)20(23(31)24(19)35-26(38)40)15-37-10-9-18(14-37)36(5)27(41)44-28(2,3)4/h7-8,11-12,18H,6,9-10,13-15H2,1-5H3,(H,35,40)/t18-/m0/s1
AFKKMZIZORNDNT-SFHVURJKSA-N
CCS(=O)(=O)C1=C(C=C(C=C1)Cl)CN2C(=O)C3=CC(=C(C(=C3NC2=O)Cl)CN4CC[C@@H](C4)N(C)C(=O)OC(C)(C)C)C(F)(F)F
C29H33Cl2F3N4O6S
CCS(=O)(=O)C1=C(C=C(C=C1)Cl)CN2C(=O)C3=CC(=C(C(=C3NC2=O)Cl)CN4CCC(C4)N(C)C(=O)OC(C)(C)C)C(F)(F)F
tert-butyl N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylcarbamate
tert-butyl N-[(3S)-1-[(8-chloro-3-{[5-chloro-2-(ethanesulfonyl)phenyl]methyl}-2,4-dioxo-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-7-yl)methyl]pyrrolidin-3-yl]-N-methylcarbamate
null
{"ep":2,"us":1}
null
InChI=1S/C21H18ClF2N5O3S/c1-11-7-13(20-25-18(31-3)10-33-20)15(22)8-17(11)32-9-14-12(19(23)24)5-4-6-16(14)29-21(30)28(2)26-27-29/h4-8,10,19H,9H2,1-3H3
AFKNKYSWHAJOMS-UHFFFAOYSA-N
COC1=CSC(=N1)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1Cl
C21H18ClF2N5O3S
null
null
1-(2-{[5-chloro-4-(4-methoxy-1,3-thiazol-2-yl)-2-methylphenoxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C5H6N2.3C3H7.Cl.Sn/c1-2-7-4-3-6-5-7;3*1-3-2;;/h2-5H,1H2;3*1,3H2,2H3;;/q;4*-1;+4
AFKNXWIBSFTWAT-UHFFFAOYSA-N
CC[CH2-][Sn+4]([Cl-])([CH2-]CC)([CH2-]CC)[N]1=CN(C=C)C=C1
C14H27ClN2Sn
null
null
null
null
null
null
InChI=1S/C28H16Cl3F6N3O5S/c1-39(15-8-4-2-5-9-15)26(43)45-23(24(42)44-16-10-6-3-7-11-16)40(19-17(30)12-14(29)13-18(19)31)22(41)20-21(27(32,33)34)38-25(46-20)28(35,36)37/h2-13,23H,1H3
AFKPVNHUJGYPSF-UHFFFAOYSA-N
CN(C(=O)OC(N(C(=O)C1=C(N=C(S1)C(F)(F)F)C(F)(F)F)C1=C(Cl)C=C(Cl)C=C1Cl)C(=O)OC1=CC=CC=C1)C1=CC=CC=C1
C28H16Cl3F6N3O5S
null
null
phenyl 2-{1-[2,4-bis(trifluoromethyl)-1,3-thiazol-5-yl]-N-(2,4,6-trichlorophenyl)formamido}-2-{[methyl(phenyl)carbamoyl]oxy}acetate
null
null
null
InChI=1S/2C27H29N2.C18H13N2.Ir/c2*1-16(2)22-24-27(5)15-9-8-14-26(27,4)21-17(3)12-13-19-18-10-6-7-11-20(18)25(28-22)29(24)23(19)21;1-13-10-11-19-18(12-13)20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20;/h2*6-7,10,12-13,16H,8-9,14-15H2,1-5H3;2-8,10-12H,1H3;/q3*-1;+3
AFKQANVGVGKEBS-UHFFFAOYSA-N
C1(=CC=C2C3=C4[C-]([Ir+3]56([C-]7=CC=CC8=C7C7=[N]5C(C(C)C)=C5C9(C(C%10=C(C8=CC=C%10C)N75)(C)CCCC9)C)([C-]5=CC=CC7=C5N(C5=CC(C)=CC=[N]65)C5=CC=CC=C75)[N]5=C4N4C2=C1C1(C(C)(CCCC1)C4=C5C(C)C)C)=CC=C3)C
C72H71IrN6
null
null
null
null
null
null
InChI=1S/C26H32N2O11/c1-13(29)28(9-8-18-11-27-21-7-6-19(34)10-20(18)21)26-25(38-17(5)33)24(37-16(4)32)23(36-15(3)31)22(39-26)12-35-14(2)30/h6-7,10-11,22-27,34H,8-9,12H2,1-5H3/t22-,23-,24+,25-,26-/m1/s1
AFKTYDREHAZIBL-WSGIOKLISA-N
CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)N(CCC1=CNC2=CC=C(O)C=C12)C(C)=O
C26H32N2O11
null
null
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamido}oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C23H26N2O.C2H2O4/c1-3-7-22-19(5-1)11-12-20-6-2-4-8-23(20)25(22)17-21-16-24(13-14-26-21)15-18-9-10-18;3-1(4)2(5)6/h1-8,11-12,18,21H,9-10,13-17H2;(H,3,4)(H,5,6)
AFKVJSOWWGWAMP-UHFFFAOYSA-N
OC(=O)C(O)=O.C(C1CC1)N1CCOC(CN2C3=CC=CC=C3C=CC3=CC=CC=C23)C1
C25H28N2O5
null
null
2-{[4-(cyclopropylmethyl)morpholin-2-yl]methyl}-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene; oxalic acid
null
null
null
InChI=1S/C23H20F3N7O/c1-33-9-14(8-30-33)12-2-11(3-15(24)4-12)7-27-22(34)19-18-21(29-10-28-19)32-20(31-18)13-5-16-17(6-13)23(16,25)26/h2-4,8-10,13,16-17H,5-7H2,1H3,(H,27,34)(H,28,29,31,32)
AFLGFSBLPYGIEJ-UHFFFAOYSA-N
CN1C=C(C=N1)C2=CC(=CC(=C2)CNC(=O)C3=C4C(=NC=N3)N=C(N4)C5CC6C(C5)C6(F)F)F
C23H20F3N7O
CN1C=C(C=N1)C2=CC(=CC(=C2)CNC(=O)C3=C4C(=NC=N3)N=C(N4)C5CC6C(C5)C6(F)F)F
8-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide
8-{6,6-difluorobicyclo[3.1.0]hexan-3-yl}-N-{[3-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-7H-purine-6-carboxamide
null
null
null
InChI=1S/C23H26N4O4/c1-5-30-21(28)22(3,4)31-18-8-6-17(7-9-18)23(14-29-15-23)20-16(2)12-24-13-19(20)27-25-10-11-26-27/h6-13H,5,14-15H2,1-4H3
AFLGGXUQULMRRO-UHFFFAOYSA-N
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)C1(COC1)C1=C(C)C=NC=C1N1N=CC=N1
C23H26N4O4
null
null
ethyl 2-methyl-2-(4-{3-[3-methyl-5-(2H-1,2,3-triazol-2-yl)pyridin-4-yl]oxetan-3-yl}phenoxy)propanoate
null
null
null
InChI=1S/C10H12N2O4/c13-5-3-11-4-6-16-10-2-1-8(12(14)15)7-9(10)11/h1-2,7,13H,3-6H2
AFLKQCFLZGAABT-UHFFFAOYSA-N
OCCN1CCOC2=CC=C(C=C12)[N](=O)=O
C10H12N2O4
OCCN1CCOC2=CC=C(C=C12)N(=O)=O
null
2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-ol
null
null
null
InChI=1S/C20H15BrN4O5S2/c21-12-5-7-13(8-6-12)32(29,30)25(10-18(26)27)16-9-17(31-20-22-11-23-24-20)19(28)15-4-2-1-3-14(15)16/h1-9,11,28H,10H2,(H,26,27)(H,22,23,24)
AFLMEFMYEUDFHY-UHFFFAOYSA-N
OC(=O)CN(C1=CC(SC2=NN=CN2)=C(O)C2=C1C=CC=C2)[S](=O)(=O)C1=CC=C(Br)C=C1
C20H15BrN4O5S2
null
null
2-{N-[4-hydroxy-3-(4H-1,2,4-triazol-3-ylsulfanyl)naphthalen-1-yl]4-bromobenzenesulfonamido}acetic acid
null
null
null
InChI=1S/C75H108N22O24S/c1-35(2)20-44(76)63(108)90-50(24-42-29-79-33-82-42)70(115)91-47(21-36(3)4)67(112)93-51(25-43-30-80-34-83-43)69(114)86-45(15-17-56(77)99)65(110)96-60(39(7)98)73(118)85-38(6)62(107)88-49(23-41-28-78-32-81-41)66(111)84-37(5)61(106)89-52(26-58(102)103)71(116)87-46(16-18-57(100)101)64(109)92-48(22-40...
AFLQGYVCIYWDMA-BYKYREBGSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O
C75H108N22O24S
null
null
(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]propanamido]-3-(1H-imidazol-5-yl)propanam...
null
null
null
InChI=1S/C24H26F4N6O4/c25-8-11-37-12-13-38-21-14-17(22(35)31-16-24(26,27)28)6-7-20(21)34-15-19(32-33-34)23(36)30-10-9-29-18-4-2-1-3-5-18/h1-7,14-15,29H,8-13,16H2,(H,30,36)(H,31,35)
AFLTYORCXXIPON-UHFFFAOYSA-N
FCCOCCOC1=C(C=CC(=C1)C(=O)NCC(F)(F)F)N1C=C(N=N1)C(=O)NCCNC1=CC=CC=C1
C24H26F4N6O4
C1=CC=C(C=C1)NCCNC(=O)C2=CN(N=N2)C3=C(C=C(C=C3)C(=O)NCC(F)(F)F)OCCOCCF
N-(2-anilinoethyl)-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
1-{2-[2-(2-fluoroethoxy)ethoxy]-4-[(2,2,2-trifluoroethyl)carbamoyl]phenyl}-N-[2-(phenylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0003924","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004817","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0002458","CHEMONTID:0000128","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:000116...
{"ep":1}
null
InChI=1S/C13H13BN2O5/c1-3-5-21-15-12(4-2)11-7-10(16(18)19)6-9-8-20-14(17)13(9)11/h3-4,6-7,17H,1-2,5,8H2
AFLYQQLTISSENW-UHFFFAOYSA-N
OB1OCC2=CC(=CC(C(C=C)=NOCC=C)=C12)[N](=O)=O
C13H13BN2O5
null
null
5-nitro-7-{1-[(prop-2-en-1-yloxy)imino]prop-2-en-1-yl}-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C22H19F5N6OS/c1-11-5-4-6-17(33-22(34)32(3)29-30-33)15(11)10-35-18-8-16(23)12(7-13(18)20(24)25)19-14(21(26)27)9-28-31(19)2/h4-9,20-21H,10H2,1-3H3
AFLZUOJPLRMIOZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C3=C(C=NN3C)C(F)F)C(F)=C2)C(F)F)C(C)=CC=C1
C22H19F5N6OS
null
null
1-[2-({[2-(difluoromethyl)-4-[4-(difluoromethyl)-1-methyl-1H-pyrazol-5-yl]-5-fluorophenyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H29Cl2NO3/c1-5-19(2)16-20(3)6-13-25-17-26-27(29(35)31(4,37)30(36)28(26)33)18-34(25)24-14-9-22(10-15-24)21-7-11-23(32)12-8-21/h6-19,37H,5H2,1-4H3/b13-6+,20-16+/t19-,31+/m0/s1
AFMHKDFICPXNPN-HJMNGOCXSA-N
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CN1C3=CC=C(C=C3)C4=CC=C(C=C4)Cl)(C)O)Cl
C31H29Cl2NO3
CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1C3=CC=C(C=C3)C4=CC=C(C=C4)Cl)(C)O)Cl
(7R)-5-chloro-2-[4-(4-chlorophenyl)phenyl]-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisoquinoline-6,8-dione
(7R)-5-chloro-2-{4'-chloro-[1,1'-biphenyl]-4-yl}-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-2,6,7,8-tetrahydroisoquinoline-6,8-dione
null
null
null
InChI=1S/C71H116N18O18S/c1-37(2)28-44(72)58(94)86-52(36-108)69(105)89-27-17-23-55(89)66(102)85-51(35-91)63(99)82-48(32-43-18-12-11-13-19-43)61(97)81-47(30-39(5)6)60(96)83-49(31-40(7)8)68(104)88-26-16-22-54(88)65(101)84-50(34-90)62(98)78-42(10)67(103)87-25-15-21-53(87)64(100)77-41(9)57(93)80-46(29-38(3)4)59(95)76-33-56(...
AFMJVUUKNPUDHU-DEALXSLOSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C71H116N18O18S
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-amino-4-methylpentanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido...
null
null
null
InChI=1S/C32H24F7N5O4/c1-43-31(45)44(42-41-43)27-5-3-4-24(32(37,38)39)23(27)17-47-28-13-9-20(15-22(28)30(35)36)29(19-7-10-21(46-2)11-8-19)40-48-16-18-6-12-25(33)26(34)14-18/h3-15,30H,16-17H2,1-2H3
AFMLYUWZLMGGEM-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=NOCC1=CC(F)=C(F)C=C1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C32H24F7N5O4
COC1=CC=C(C=C1)C(=NOCC1=CC(F)=C(F)C=C1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
null
1-(2-{[2-(difluoromethyl)-4-({[(3,4-difluorophenyl)methoxy]imino}(4-methoxyphenyl)methyl)phenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H34FN3O/c1-27(2,3)18-28(4,5)20-15-22(29(6,7)19-11-9-8-10-12-19)26(34)25(16-20)33-31-23-14-13-21(30)17-24(23)32-33/h8-17,34H,18H2,1-7H3
AFMNDGDZCQVLFY-UHFFFAOYSA-N
CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)F)O)C(C)(C)C4=CC=CC=C4
C29H34FN3O
CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)F)O)C(C)(C)C4=CC=CC=C4
2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
2-(5-fluoro-2H-1,2,3-benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
{"alternativeParents":["CHEMONTID:0003315","CHEMONTID:0002811","CHEMONTID:0000315","CHEMONTID:0000134","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":4,"de":2,"ep":1,"jp":3,"us":15,"wo":3}
null
InChI=1S/C15H21N3O6S/c1-4-23-13(21)12(14(22)24-5-2)18-11(20)7-6-10-8-16-15(25-10)17-9(3)19/h8,12H,4-7H2,1-3H3,(H,18,20)(H,16,17,19)
AFMQWJYSPGRXRN-UHFFFAOYSA-N
CCOC(=O)C(NC(=O)CCC1=CN=C(NC(C)=O)S1)C(=O)OCC
C15H21N3O6S
null
null
1,3-diethyl 2-[3-(2-acetamido-1,3-thiazol-5-yl)propanamido]propanedioate
null
null
null
InChI=1S/C18H12Cl2F6N4O3S2/c1-3-35(32,33)15-13(28-16-27-12(17(21,22)23)11(20)7-30(15)16)29(2)14(31)8-4-9(19)6-10(5-8)34-18(24,25)26/h4-7H,3H2,1-2H3
AFMYJUMQGSUYHV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C(Cl)=CN12)C(F)(F)F)N(C)C(=O)C1=CC(SC(F)(F)F)=CC(Cl)=C1
C18H12Cl2F6N4O3S2
null
null
3-chloro-N-[6-chloro-3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-5-[(trifluoromethyl)sulfanyl]benzamide
null
null
null