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chemical-structure

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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/C40H25N5O/c1-3-13-26(14-4-1)37-42-38(27-15-5-2-6-16-27)44-39(43-37)28-23-29(40-41-33-19-9-12-22-36(33)46-40)25-30(24-28)45-34-20-10-7-17-31(34)32-18-8-11-21-35(32)45/h1-25H/i7D,8D,20D,21D
BHTGFMCIEWINPH-JVKSCJTJSA-N
[2H]C1=CC([2H])=C2N(C3=C([2H])C=C([2H])C=C3C2=C1)C1=CC(=CC(=C1)C1=NC2=CC=CC=C2O1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C40H25N5O
null
null
9-[3-(1,3-benzoxazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl](1,3,6,8-²H₄)-9H-carbazole
null
null
null
InChI=1S/C36H36/c1-13-14(2)26-17(5)18(6)28-21(9)23(11)30-24(12)22(10)29-20(8)19(7)27-16(4)15(3)25(13)31-32(26)34(28)36(30)35(29)33(27)31/h1-12H3
BHTHMCRFICPTJK-UHFFFAOYSA-N
CC1=C(C2=C3C4=C1C(=C(C5=C4C6=C(C(=C5C)C)C(=C(C7=C6C3=C(C(=C2C)C)C(=C7C)C)C)C)C)C)C
C36H36
CC1=C(C2=C3C4=C1C(=C(C5=C4C6=C(C(=C5C)C)C(=C(C7=C6C3=C(C(=C2C)C)C(=C7C)C)C)C)C)C)C
1,2,3,4,5,6,7,8,9,10,11,12-dodecamethylcoronene
dodecamethylcoronene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000518","CHEMONTID:0000018","CHEMONTID:0004477","CHEMONTID:0004149","CHEMONTID:0004475"],"substituents":["Benzo-e-pyrene","Triphenylene","Phenanthrene","Anthracene","Aromatic hydrocarbon","Polycyclic hydrocarbon","Unsaturated hydrocarbon","Hydrocarbon","Aromatic...
null
null
InChI=1S/C21H18F2N4O2S2/c1-12-14(10-20(23)31-12)13-7-8-18(16(22)9-13)29-11-15-17(5-4-6-19(15)30-3)27-21(28)26(2)24-25-27/h4-10H,11H2,1-3H3
BHTKQTLBLIDZFK-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(F)C=C(C=C1)C1=C(C)SC(F)=C1
C21H18F2N4O2S2
null
null
1-(2-{[2-fluoro-4-(5-fluoro-2-methylthiophen-3-yl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H17F5N4O3/c1-31-22(33)32(30-29-31)18-4-2-3-13(12-5-6-12)15(18)11-34-20-10-17(24)14(9-16(20)23(26,27)28)19-7-8-21(25)35-19/h2-4,7-10,12H,5-6,11H2,1H3
BHTOMLAKHUMSTB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=CC=C(F)O3)C(F)=C2)C(F)(F)F)C(=CC=C1)C1CC1
C23H17F5N4O3
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=CC=C(F)O3)C(F)=C2)C(F)(F)F)C(=CC=C1)C1CC1
null
1-(3-cyclopropyl-2-{[5-fluoro-4-(5-fluorofuran-2-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C7H17O4P/c1-4-12(8,9)11-6-5-10-7(2)3/h7H,4-6H2,1-3H3,(H,8,9)
BHTPLBBTIHWJTA-UHFFFAOYSA-N
CC[P](O)(=O)OCCOC(C)C
C7H17O4P
CCP(=O)(O)OCCOC(C)C
ethyl(2-propan-2-yloxyethoxy)phosphinic acid
ethyl[2-(propan-2-yloxy)ethoxy]phosphinic acid
{"alternativeparents":["CHEMONTID:0001302","CHEMONTID:0001167","CHEMONTID:0000400","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000419","directparent":"CHEMONTID:0001169","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001169...
null
null
InChI=1S/CCl.2ClH.FH.Zr/c1-2;;;;/h;3*1H;/q;;;;+3/p-3
BHTPWHIKODOSKQ-UHFFFAOYSA-K
F[Zr](Cl)(Cl)#CCl
CCl3FZr
null
null
dichloro(chloromethylidyne)fluorozirconium
null
null
null
InChI=1S/C15H15F2N9O4/c1-3-29-18-7-12-19-21-14(22-20-12)28-8-9-10(26-15(27)25(2)23-24-26)5-4-6-11(9)30-13(16)17/h4-7,13H,3,8H2,1-2H3
BHTULNLKYLIAKZ-UHFFFAOYSA-N
CCON=CC1=NN=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)N=N1
C15H15F2N9O4
null
null
1-[3-(difluoromethoxy)-2-[({6-[(ethoxyimino)methyl]-1,2,4,5-tetrazin-3-yl}oxy)methyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H34F3N/c1-2-3-21-4-6-22(7-5-21)19-30(32,33)28-16-14-24(15-17-28)23-8-10-25(11-9-23)26-12-13-27(20-34)29(31)18-26/h2-3,8-13,18,21-22,24,28H,4-7,14-17,19H2,1H3/b3-2+/t21-,22-,24-,28-
BHTXQFORTLHBQL-KLJSVOPJSA-N
C\C=C\[C@H]1CC[C@H](CC(F)(F)[C@H]2CC[C@@H](CC2)C2=CC=C(C=C2)C2=CC(F)=C(C=C2)C#N)CC1
C30H34F3N
null
null
3-fluoro-4'-[(1r,4r)-4-{1,1-difluoro-2-[(1r,4r)-4-[(1E)-prop-1-en-1-yl]cyclohexyl]ethyl}cyclohexyl]-[1,1'-biphenyl]-4-carbonitrile
null
null
null
InChI=1S/C21H28BN5O5/c23-21(24)25-12-6-11-18(22(31)32)26-19(29)13-27(16-8-2-1-3-9-16)20(30)17-10-5-4-7-15(17)14-28/h1-5,7-10,18,28,31-32H,6,11-14H2,(H,26,29)(H4,23,24,25)
BHUAWFFXTQDQSM-UHFFFAOYSA-N
NC(=N)NCCCC(NC(=O)CN(C(=O)C1=C(CO)C=CC=C1)C1=CC=CC=C1)B(O)O
C21H28BN5O5
null
null
[4-carbamimidamido-1-(2-{1-[2-(hydroxymethyl)phenyl]-N-phenylformamido}acetamido)butyl]boronic acid
null
null
null
InChI=1S/C9H17NO3/c1-7(10-12)5-4-6-8(2)13-9(3)11/h8,12H,4-6H2,1-3H3/b10-7-
BHUHEBUNEQEHKI-YFHOEESVSA-N
null
C9H17NO3
null
[(6Z)-6-hydroxyiminoheptan-2-yl] acetate
(6Z)-6-(hydroxyimino)heptan-2-yl acetate
null
null
null
InChI=1S/C26H29BrN6O4/c1-5-35-21-9-7-8-20(33-26(34)32(4)29-30-33)19(21)15-37-22-13-12-17(14-18(22)16-10-11-16)24-23(27)25(36-6-2)31(3)28-24/h7-9,12-14,16H,5-6,10-11,15H2,1-4H3
BHUIOXBJBHTMQX-UHFFFAOYSA-N
CCOC1=C(Br)C(=NN1C)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2OCC)N2N=NN(C)C2=O)C=C1
C26H29BrN6O4
null
null
1-(2-{[4-(4-bromo-5-ethoxy-1-methyl-1H-pyrazol-3-yl)-2-cyclopropylphenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H20F2N2O4/c1-17(2)8-11(17)20-14(22)12-13(21(3)25-15(12)23)9-4-6-10(7-5-9)24-16(18)19/h4-7,11-13,16H,8H2,1-3H3,(H,20,22)
BHULSJNJIUBCAZ-UHFFFAOYSA-N
CN1OC(=O)C(C1C1=CC=C(OC(F)F)C=C1)C(=O)NC1CC1(C)C
C17H20F2N2O4
null
null
3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethylcyclopropyl)-2-methyl-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C26H27FN2O3/c1-16-23(25(30)31-19-8-6-18(27)7-9-19)24-20-15-17-5-4-14-29-13-3-2-12-26(17,29)32-22(20)11-10-21(24)28-16/h6-11,17,28H,2-5,12-15H2,1H3
BHUMUVQEZRVDAP-UHFFFAOYSA-N
CC1=C(C(=O)OC2=CC=C(F)C=C2)C2=C3CC4CCCN5CCCCC45OC3=CC=C2N1
C26H27FN2O3
CC1=C(C(=O)OC2=CC=C(F)C=C2)C2=C3CC4CCCN5CCCCC45OC3=CC=C2N1
(4-fluorophenyl) 8-methyl-2-oxa-7,17-diazapentacyclo[11.8.0.01,17.03,11.06,10]henicosa-3(11),4,6(10),8-tetraene-9-carboxylate
4-fluorophenyl 8-methyl-2-oxa-7,17-diazapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁶,¹⁰]henicosa-3,5,8,10-tetraene-9-carboxylate
null
null
null
InChI=1S/C18H17BrN2O3/c1-23-9-10-24-18-17(22)20-15-8-7-13(19)11-14(15)16(21-18)12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,20,22)
BHUQHNKPTRMIAK-UHFFFAOYSA-N
COCCOC1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3
C18H17BrN2O3
COCCOC1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3
7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
7-bromo-3-(2-methoxyethoxy)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0002279","CHEMONTID:0001029","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0001673","CHEMONTID:0003633","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004097","...
null
null
InChI=1S/C29H40FNS2/c1-7-8-9-10-22(4)19-24(6)33-29(31-26-14-11-23(5)28(30)20-26)17-18-32-27-15-12-25(13-16-27)21(2)3/h11-18,20-22,24H,7-10,19H2,1-6H3/b18-17+,31-29?
BHURBSOZLSRQFH-QSKMOLACSA-N
CCCCCC(C)CC(C)SC(\C=C\SC1=CC=C(C=C1)C(C)C)=NC1=CC(F)=C(C)C=C1
C29H40FNS2
null
null
(2E)-N-(3-fluoro-4-methylphenyl)-1-[(4-methylnonan-2-yl)sulfanyl]-3-{[4-(propan-2-yl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C24H20F3N7O3S/c1-2-38(36,37)18-9-16(15-3-5-17(6-4-15)32-14-28-13-31-32)11-30-21(18)34-22(35)33-19(24(25,26)27)12-29-20(33)10-23(34)7-8-23/h3-6,9,11-14H,2,7-8,10H2,1H3
BHUSYQJTARHCBF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=C(C=C1)N1C=NC=N1)N1C(=O)N2C(CC11CC1)=NC=C2C(F)(F)F
C24H20F3N7O3S
null
null
6'-[3-(ethanesulfonyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenyl]pyridin-2-yl]-3'-(trifluoromethyl)-6',8'-dihydro-5'H-spiro[cyclopropane-1,7'-imidazo[1,2-c]pyrimidin]-5'-one
null
null
null
InChI=1S/C22H13F6N5O2/c23-21(24,25)12-1-5-14(6-2-12)29-19-20(30-15-7-3-13(4-8-15)22(26,27)28)32-18-11-16(33(34)35)9-10-17(18)31-19/h1-11H,(H,29,31)(H,30,32)
BHUUXPYQUJRGLG-UHFFFAOYSA-N
C1=CC(=CC=C1C(F)(F)F)NC2=NC3=C(C=C(C=C3)[N+](=O)[O-])N=C2NC4=CC=C(C=C4)C(F)(F)F
C22H13F6N5O2
C1=CC(=CC=C1C(F)(F)F)NC2=NC3=C(C=C(C=C3)[N+](=O)[O-])N=C2NC4=CC=C(C=C4)C(F)(F)F
6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
6-nitro-N2,N3-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
null
null
null
InChI=1S/C23H23ClN6O4/c1-28(15-8-10-17(32-3)11-9-15)16-12-19(24)22(25-13-16)34-14-18-20(6-5-7-21(18)33-4)30-23(31)29(2)26-27-30/h5-13H,14H2,1-4H3
BHUVRPLANGYHNZ-UHFFFAOYSA-N
COC1=CC=C(C=C1)N(C)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)N=C1
C23H23ClN6O4
null
null
1-{2-[({3-chloro-5-[(4-methoxyphenyl)(methyl)amino]pyridin-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H14Cl2F3NO3/c1-26-9-12(17(25)27-2)8-11-7-10(3-5-14(11)19)16-13(18(21,22)23)4-6-15(20)24-16/h3-7,9H,8H2,1-2H3/b12-9+
BHUWNWDXKRZNQE-FMIVXFBMSA-N
CO\C=C(/CC1=C(Cl)C=CC(=C1)C1=C(C=CC(Cl)=N1)C(F)(F)F)C(=O)OC
C18H14Cl2F3NO3
null
null
methyl (2E)-2-({2-chloro-5-[6-chloro-3-(trifluoromethyl)pyridin-2-yl]phenyl}methyl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C20H19N5O8/c1-12-4-6-13(7-5-12)16(22-23-21)11-20(18(26)32-2,19(27)33-3)15-9-8-14(24(28)29)10-17(15)25(30)31/h4-10,16H,11H2,1-3H3
BHUZHRKSGIGXIJ-UHFFFAOYSA-N
COC(=O)C(CC(N=[N+]=[N-])C1=CC=C(C)C=C1)(C(=O)OC)C1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O
C20H19N5O8
COC(=O)C(CC(N=[N+]=[N-])C1=CC=C(C)C=C1)(C(=O)OC)C1=C(C=C(C=C1)N(=O)=O)N(=O)=O
null
1,3-dimethyl 2-[2-azido-2-(4-methylphenyl)ethyl]-2-(2,4-dinitrophenyl)propanedioate
null
null
null
InChI=1S/C10H8N2O/c11-5-10-9-4-7(6-13)3-8(9)1-2-12-10/h1-2,6-7H,3-4H2
BHUZPNZWRVDWMN-UHFFFAOYSA-N
C1C(CC2=C1C=CN=C2C#N)C=O
C10H8N2O
C1C(CC2=C1C=CN=C2C#N)C=O
6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carbonitrile
6-formyl-5H,6H,7H-cyclopenta[c]pyridine-1-carbonitrile
null
null
null
InChI=1S/C19H18Br2ClN5O3/c1-10(26-19(28)16-18(22)24-5-4-23-16)17(30-3)15-13(20)6-11(7-14(15)21)27-9-12(29-2)8-25-27/h4-10,17H,1-3H3,(H,26,28)
BHVAJDKLSGUZKS-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=NC=CN=C1Cl)C1=C(Br)C=C(C=C1Br)N1C=C(OC)C=N1
C19H18Br2ClN5O3
null
null
3-chloro-N-{1-[2,6-dibromo-4-(4-methoxy-1H-pyrazol-1-yl)phenyl]-1-methoxypropan-2-yl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C26H18ClF9N4O4S2/c1-3-46-22(45)21(43-16(41)9-12(2)24(28,29)30)44-23(42)38-20-17(13-7-5-4-6-8-13)18(26(34,35)36)39-40(20)19-15(27)10-14(11-37-19)25(31,32)33/h4-11,21H,3H2,1-2H3,(H,38,42)
BHVCCKMTYMHHIY-UHFFFAOYSA-N
CCSC(=S)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1)OC(=O)C=C(C)C(F)(F)F
C26H18ClF9N4O4S2
CCSC(=S)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1)OC(=O)C=C(C)C(F)(F)F
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(ethylsulfanyl)-2-sulfanylideneethyl 4,4,4-trifluoro-3-methylbut-2-enoate
null
null
null
InChI=1S/C20H26O2/c1-3-5-6-16(4-2)15-22-20-13-9-18(10-14-20)17-7-11-19(21)12-8-17/h7-14,16,21H,3-6,15H2,1-2H3
BHVCFBAGXXAZLD-UHFFFAOYSA-N
CCCCC(CC)COC1=CC=C(C=C1)C1=CC=C(O)C=C1
C20H26O2
null
null
4'-[(2-ethylhexyl)oxy]-[1,1'-biphenyl]-4-ol
null
null
null
InChI=1S/C24H23ClF3N7O5/c1-3-29-23(37)19-16(7-6-14-12-31-34(20(14)19)13-39-10-9-38-2)32-22(36)17-11-18(40-24(26,27)28)33-35(17)21-15(25)5-4-8-30-21/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,29,37)(H,32,36)
BHVFRQNXZYGHEH-UHFFFAOYSA-N
CCNC(=O)C1=C2N(COCCOC)N=CC2=CC=C1NC(=O)C1=CC(OC(F)(F)F)=NN1C1=C(Cl)C=CC=N1
C24H23ClF3N7O5
null
null
6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethoxy)-1H-pyrazole-5-amido]-N-ethyl-1-[(2-methoxyethoxy)methyl]-1H-indazole-7-carboxamide
null
null
null
InChI=1S/C7H12N2O4/c1-3-13-7(11)5-9-8-4-6(10)12-2/h4,9H,3,5H2,1-2H3
BHVIFDBJZXPOLB-UHFFFAOYSA-N
CCOC(=O)CNN=CC(=O)OC
C7H12N2O4
null
null
ethyl 2-[2-(2-methoxy-2-oxoethylidene)hydrazin-1-yl]acetate
null
null
null
InChI=1S/C14H10ClN3O/c15-12-2-1-10(7-13(12)19)14-11(8-17-18-14)9-3-5-16-6-4-9/h1-8,19H,(H,17,18)
BHVKMBRGOJJIOH-UHFFFAOYSA-N
C1=CC(=C(C=C1C2=C(C=NN2)C3=CC=NC=C3)O)Cl
C14H10ClN3O
C1=CC(=C(C=C1C2=C(C=NN2)C3=CC=NC=C3)O)Cl
2-chloro-5-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenol
2-chloro-5-[4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenol
{"alternativeParents":["CHEMONTID:0002771","CHEMONTID:0001099","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[...
{"wo":1}
null
InChI=1S/C20H11ClF5N7O/c21-16-15(27-5-6-28-16)19(34)31-13-4-2-1-3-11(13)10-7-12(20(24,25)26)18(29-8-10)33-30-9-14(32-33)17(22)23/h1-9,17H,(H,31,34)
BHVLHZORDUPKGH-UHFFFAOYSA-N
FC(F)C1=NN(N=C1)C1=C(C=C(C=N1)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1)C(F)(F)F
C20H11ClF5N7O
FC(F)C1=NN(N=C1)C1=C(C=C(C=N1)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1)C(F)(F)F
null
3-chloro-N-(2-{6-[4-(difluoromethyl)-2H-1,2,3-triazol-2-yl]-5-(trifluoromethyl)pyridin-3-yl}phenyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C26H32FNOS/c1-4-8-21(18-29-24-15-12-22(27)13-16-24)26(30-25-9-6-5-7-10-25)28-23-14-11-19(2)20(3)17-23/h11-18,25H,4-10H2,1-3H3
BHVLJICQYJPSTM-UHFFFAOYSA-N
CCCC(=COC1=CC=C(F)C=C1)C(SC1CCCCC1)=NC1=CC(C)=C(C)C=C1
C26H32FNOS
CCCC(=COC1=CC=C(F)C=C1)C(SC1CCCCC1)=NC1=CC(C)=C(C)C=C1
null
N-[1-(cyclohexylsulfanyl)-2-[(4-fluorophenoxy)methylidene]pentylidene]-3,4-dimethylaniline
null
null
null
InChI=1S/C19H19F4N3O/c1-26(2)16-6-4-3-5-12(16)9-10-18(19(21,22)23)14-11-13(20)7-8-15(14)24-17(27)25-18/h3-8,11H,9-10H2,1-2H3,(H2,24,25,27)
BHVLLUKJBPTFRL-UHFFFAOYSA-N
CN(C)C1=C(CCC2(NC(=O)NC3=CC=C(F)C=C23)C(F)(F)F)C=CC=C1
C19H19F4N3O
null
null
4-{2-[2-(dimethylamino)phenyl]ethyl}-6-fluoro-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-2-one
null
null
null
InChI=1S/C24H21NO2S/c1-2-28-23-11-7-6-10-19(23)24-20-14-18(12-13-21(20)25-22(24)15-26)27-16-17-8-4-3-5-9-17/h3-15,25H,2,16H2,1H3
BHVNBAGOPFAHNQ-UHFFFAOYSA-N
CCSC1=C(C=CC=C1)C1=C(NC2=CC=C(OCC3=CC=CC=C3)C=C12)C=O
C24H21NO2S
null
null
5-(benzyloxy)-3-[2-(ethylsulfanyl)phenyl]-1H-indole-2-carbaldehyde
null
null
null
InChI=1S/C23H17ClF3N3O4S/c1-2-34-17(31)9-12-5-6-14(16(25)8-12)18-21(32)29-7-3-4-15(19(26)27)20(29)30(22(18)33)11-13-10-28-23(24)35-13/h3-8,10,19H,2,9,11H2,1H3
BHVNVAGLSKZVOH-UHFFFAOYSA-N
CCOC(=O)CC1=CC(F)=C(C=C1)[C-]1C(=O)N2C=CC=C(C(F)F)C2=[N+](CC2=CN=C(Cl)S2)C1=O
C23H17ClF3N3O4S
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-9-(difluoromethyl)-3-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C16H18O5/c17-8-12-13(18)14(19)15(20)16(21-12)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16+/m1/s1
BHVNWKWHZXSINO-LJIZCISZSA-N
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC2=C(C=CC=C2)C=C1
C16H18O5
C1=CC=C2C=C(C=CC2=C1)C3C(C(C(C(O3)CO)O)O)O
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxane-3,4,5-triol
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(naphthalen-2-yl)oxane-3,4,5-triol
{"alternativeparents":["CHEMONTID:0002204","CHEMONTID:0000023","CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0004165","intermediatenodes":["CHEMONTID:0...
null
null
InChI=1S/C22H19F9N4O/c1-2-18(36)33-9-12-4-3-11(5-14(12)32)15-8-19(10-34-15,22(29,30)31)13-6-16(20(23,24)25)35-17(7-13)21(26,27)28/h3-7H,2,8-10,32H2,1H3,(H,33,36)
BHVPKTJXXQEKEP-UHFFFAOYSA-N
CCC(=O)NCC1=C(N)C=C(C=C1)C1=NCC(C1)(C1=CC(=NC(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F
C22H19F9N4O
null
null
N-[(2-amino-4-{3-[2,6-bis(trifluoromethyl)pyridin-4-yl]-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl}phenyl)methyl]propanamide
null
null
null
InChI=1S/C34H43NO4/c1-7-26(8-2)27-16-18-29(19-17-27)35(24(3)4)22-25-12-11-13-28(20-25)30-14-9-10-15-31(30)39-23-32(36)34(5,6)21-33(37)38/h9-20,24,26H,7-8,21-23H2,1-6H3,(H,37,38)
BHVYRLVWJFXRRX-UHFFFAOYSA-N
CCC(CC)C1=CC=C(C=C1)N(CC1=CC=CC(=C1)C1=C(OCC(=O)C(C)(C)CC(O)=O)C=CC=C1)C(C)C
C34H43NO4
null
null
3,3-dimethyl-4-oxo-5-{[3'-({[4-(pentan-3-yl)phenyl](propan-2-yl)amino}methyl)-[1,1'-biphenyl]-2-yl]oxy}pentanoic acid
null
null
null
InChI=1S/C20H16F5N3O3/c1-11(2)15-10-17(30-14-7-8-26-16(9-14)18(21)22)27-28(19(15)29)12-3-5-13(6-4-12)31-20(23,24)25/h3-11,18H,1-2H3
BHWAOOCENPLWCS-UHFFFAOYSA-N
CC(C)C1=CC(OC2=CC=NC(=C2)C(F)F)=NN(C2=CC=C(OC(F)(F)F)C=C2)C1=O
C20H16F5N3O3
null
null
6-{[2-(difluoromethyl)pyridin-4-yl]oxy}-4-(propan-2-yl)-2-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C27H27BrN2O6S3/c1-3-4-18-37-19-27(21-8-6-5-7-9-21)25(31)29(38(33,34)23-14-10-20(2)11-15-23)26(32)30(27)39(35,36)24-16-12-22(28)13-17-24/h5-17H,3-4,18-19H2,1-2H3
BHWFQTWHBJSCKA-UHFFFAOYSA-N
CCCCSCC1(N(C(=O)N(C1=O)[S](=O)(=O)C1=CC=C(C)C=C1)[S](=O)(=O)C1=CC=C(Br)C=C1)C1=CC=CC=C1
C27H27BrN2O6S3
null
null
1-(4-bromobenzenesulfonyl)-5-[(butylsulfanyl)methyl]-3-(4-methylbenzenesulfonyl)-5-phenylimidazolidine-2,4-dione
null
null
null
InChI=1S/C20H20BrNO5S/c1-8-18(27-20(22-8)10-6-12(21)28-7-10)15-16(23)13-11-5-9(3-4-25-2)19(26-11)14(13)17(15)24/h6-7,9,11,13-14,19,24H,3-5H2,1-2H3
BHWGLXMCHHDLQL-UHFFFAOYSA-N
COCCC1CC2OC1C1C2C(=O)C(=C1O)C1=C(C)N=C(O1)C1=CSC(Br)=C1
C20H20BrNO5S
null
null
4-[2-(5-bromothiophen-3-yl)-4-methyl-1,3-oxazol-5-yl]-5-hydroxy-8-(2-methoxyethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C21H22FN3O2S/c1-13(2)14(3)25-12-19(15-5-6-16(11-23)20(22)9-15)18-8-7-17(10-21(18)25)24-28(4,26)27/h5-10,12-14,24H,1-4H3/t14-/m1/s1
BHWGYCRYIGOVHE-CQSZACIVSA-N
CC(C)[C@@H](C)N1C=C(C2=CC=C(N[S](C)(=O)=O)C=C12)C1=CC(F)=C(C=C1)C#N
C21H22FN3O2S
CC(C)C(C)N1C=C(C2=CC=C(NS(C)(=O)=O)C=C12)C1=CC(F)=C(C=C1)C#N
null
N-[3-(4-cyano-3-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]-1H-indol-6-yl]methanesulfonamide
null
null
null
InChI=1S/C14H10I2O/c15-12-8-17-14(13(12)16)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,14H,8H2
BHWJGJMTZRWZJV-UHFFFAOYSA-N
IC1=C(I)C(OC1)C1=CC2=C(C=CC=C2)C=C1
C14H10I2O
C1C(=C(C(O1)C2=CC3=CC=CC=C3C=C2)I)I
3,4-diiodo-2-naphthalen-2-yl-2,5-dihydrofuran
3,4-diiodo-2-(naphthalen-2-yl)-2,5-dihydrofuran
null
null
null
InChI=1S/C23H24BrClF2N2O2/c1-4-5-6-9-31-15-7-8-16(17(24)12-15)22-20(13(2)28-29(22)3)23(30)21-18(26)10-14(25)11-19(21)27/h7-8,10-12,23,30H,4-6,9H2,1-3H3
BHWLLLDLSSQEPY-UHFFFAOYSA-N
CCCCCOC1=CC(Br)=C(C=C1)C1=C(C(O)C2=C(F)C=C(Cl)C=C2F)C(C)=NN1C
C23H24BrClF2N2O2
null
null
{5-[2-bromo-4-(pentyloxy)phenyl]-1,3-dimethyl-1H-pyrazol-4-yl}(4-chloro-2,6-difluorophenyl)methanol
null
null
null
InChI=1S/C10H20NO2.HI/c1-8(12)13-10-7-5-6-9(10)11(2,3)4;/h9-10H,5-7H2,1-4H3;1H/q+1;/p-1/t9-,10-;/m1./s1
BHWNLEXHEHJVQG-RQOWPVKJSA-M
[I-].CC(=O)O[C@@H]1CCC[C@H]1[N+](C)(C)C
C10H20INO2
null
null
(1R,2R)-2-(acetyloxy)-N,N,N-trimethylcyclopentan-1-aminium iodide
null
null
null
InChI=1S/C45H50O13/c1-30(46)54-38-29-53-44(56-32(3)48)43(55-31(2)47)40(38)58-45-42(52-27-36-22-14-7-15-23-36)41(51-26-35-20-12-6-13-21-35)39(50-25-34-18-10-5-11-19-34)37(57-45)28-49-24-33-16-8-4-9-17-33/h4-23,37-45H,24-29H2,1-3H3/t37-,38-,39+,40+,41+,42-,43-,44+,45-/m1/s1
BHWPBFALSFGHAC-DPZXJRAKSA-N
CC(=O)O[C@@H]1CO[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](COCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
C45H50O13
CC(=O)OC1COC(OC(C)=O)C(OC(C)=O)C1OC1OC(COCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1
null
(2S,3R,4S,5R)-3,5-bis(acetyloxy)-4-{[(2R,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl acetate
null
null
null
InChI=1S/C19H13F4N3O5/c1-28-16(26-31-18(27)29-10-11-5-3-2-4-6-11)12-7-8-13(14(20)9-12)15-24-17(30-25-15)19(21,22)23/h2-9H,10H2,1H3
BHWPEMLLGCSAIR-UHFFFAOYSA-N
COC(=NOC(=O)OCC1=CC=CC=C1)C1=CC(F)=C(C=C1)C1=NOC(=N1)C(F)(F)F
C19H13F4N3O5
null
null
methyl N-{[(benzyloxy)carbonyl]oxy}-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzene-1-carboximidate
null
null
null
InChI=1S/C18H20F4N4O/c1-10(2)14-8-15(25-27-14)17(3,4)26-6-5-13(24-26)16-12(19)7-11(9-23-16)18(20,21)22/h5-7,9-10,14H,8H2,1-4H3
BHWRINAIPPOLKN-UHFFFAOYSA-N
CC(C)C1CC(=NO1)C(C)(C)N1C=CC(=N1)C1=C(F)C=C(C=N1)C(F)(F)F
C18H20F4N4O
CC(C)C1CC(=NO1)C(C)(C)N1C=CC(=N1)C1=C(F)C=C(C=N1)C(F)(F)F
null
3-fluoro-2-(1-{2-[5-(propan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]propan-2-yl}-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C17H13ClF5N7O3S2/c1-3-35(32,33)14-12(24-9-5-4-8(18)26-30(9)14)11-13(31)28(2)15-25-10(6-29(15)27-11)34-7-16(19,20)17(21,22)23/h4-6H,3,7H2,1-2H3
BHWYBQLEVDJCKS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=NN12)C1=NN2C=C(SCC(F)(F)C(F)(F)F)N=C2N(C)C1=O
C17H13ClF5N7O3S2
null
null
2-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-4-methyl-6-[(2,2,3,3,3-pentafluoropropyl)sulfanyl]-3H,4H-imidazo[1,2-b][1,2,4]triazin-3-one
null
null
null
InChI=1S/C25H26F3N5O4S/c1-6-21-22(29-23(35-5)38-21)15-10-11-20(17(12-15)25(26,27)28)36-13-16-18(33-24(34)32(4)30-31-33)8-7-9-19(16)37-14(2)3/h7-12,14H,6,13H2,1-5H3
BHWZFIUMSPIEEB-UHFFFAOYSA-N
CCC1=C(N=C(OC)S1)C1=CC(=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C25H26F3N5O4S
null
null
1-(2-{[4-(5-ethyl-2-methoxy-1,3-thiazol-4-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H32F3NO3/c1-38(21-23-10-5-3-6-11-23)22-27-20-28(24-12-7-4-8-13-24)33(25-16-18-26(19-17-25)34(35,36)37)32(27,39)31-29(40-2)14-9-15-30(31)41-33/h3-19,27-28,39H,20-22H2,1-2H3/t27-,28+,32-,33+/m1/s1
BHWZJOBWMFFDBZ-VTWAVXMNSA-N
COC1=C2C(O[C@]3([C@@H](C[C@H](CN(C)CC4=CC=CC=C4)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)(F)F)=CC=C1
C34H32F3NO3
null
null
(2R,3R,5S,6R)-3-{[benzyl(methyl)amino]methyl}-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C19H20N4OS/c1-13-3-5-14(6-4-13)17(15-7-8-15)25(24)19-22-21-18(23(19)2)16-9-11-20-12-10-16/h3-6,9-12,15,17H,7-8H2,1-2H3
BHXDCLFGKOMAIV-UHFFFAOYSA-N
CN1C(=NN=C1[S](=O)C(C1CC1)C1=CC=C(C)C=C1)C1=CC=NC=C1
C19H20N4OS
CN1C(=NN=C1S(=O)C(C1CC1)C1=CC=C(C)C=C1)C1=CC=NC=C1
null
4-{5-[cyclopropyl(4-methylphenyl)methanesulfinyl]-4-methyl-4H-1,2,4-triazol-3-yl}pyridine
null
null
null
InChI=1S/C23H24F3N5O2/c1-5-11-31(7-3)22(32)16-9-8-10-17(12-16)33-21-18(23(24,25)26)13-19(20(14-27)29-21)28-15-30(4)6-2/h5,8-10,12-13,15H,1,6-7,11H2,2-4H3
BHXDVNKERRRDCE-UHFFFAOYSA-N
CCN(C)C=NC1=CC(=C(OC2=CC(=CC=C2)C(=O)N(CC)CC=C)N=C1C#N)C(F)(F)F
C23H24F3N5O2
null
null
3-{[6-cyano-5-({[ethyl(methyl)amino]methylidene}amino)-3-(trifluoromethyl)pyridin-2-yl]oxy}-N-ethyl-N-(prop-2-en-1-yl)benzamide
null
null
null
InChI=1S/C13H9Cl3N6/c14-7-1-8(15)12(19-3-7)9-4-20-13(21-9)10(2-17)22-6-18-5-11(22)16/h1,3,5-6,9,20-21H,4H2
BHXIQWMQESRSOZ-UHFFFAOYSA-N
ClC1=CN=CN1C(C#N)=C1NCC(N1)C1=C(Cl)C=C(Cl)C=N1
C13H9Cl3N6
null
null
2-(5-chloro-1H-imidazol-1-yl)-2-[4-(3,5-dichloropyridin-2-yl)imidazolidin-2-ylidene]acetonitrile
null
null
null
InChI=1S/C42H67N11O19/c1-19(2)15-24(38(67)48-23(10-12-31(57)58)36(65)50-26(17-32(59)60)37(66)46-20(3)42(71)72)49-39(68)25(16-29(45)54)51-40(69)28-8-6-14-53(28)41(70)27(18-33(61)62)52-35(64)22(7-4-5-13-43)47-34(63)21(44)9-11-30(55)56/h19-28H,4-18,43-44H2,1-3H3,(H2,45,54)(H,46,66)(H,47,63)(H,48,67)(H,49,68)(H,50,65)(H,51...
BHXKJRJBEMUALU-SMNCUOCCSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(O)=O
C42H67N11O19
null
null
(4S)-4-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]hexanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-methylpentanamido]-4-{[(1S)-2-carboxy-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C21H20ClF2N7O3/c1-4-13-6-5-7-15(31-21(32)29(3)27-28-31)14(13)11-33-18-9-17(22)30(26-18)16-8-12(2)10-25-19(16)34-20(23)24/h5-10,20H,4,11H2,1-3H3
BHXKSXOQKIUEGE-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C(Cl)=C1)C1=C(OC(F)F)N=CC(C)=C1
C21H20ClF2N7O3
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C(Cl)=C1)C1=C(OC(F)F)N=CC(C)=C1
null
1-{2-[({5-chloro-1-[2-(difluoromethoxy)-5-methylpyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H31ClF3NS2/c1-3-5-6-7-8-11-21(4-2)33-25(31-20-13-14-24(28)23(27)18-20)15-16-32-22-12-9-10-19(17-22)26(29)30/h9-10,12-18,21,26H,3-8,11H2,1-2H3/b16-15-,31-25?
BHXQYLNTSCHAHG-CYRFLUCISA-N
CCCCCCCC(CC)SC(\C=C/SC1=CC(=CC=C1)C(F)F)=NC1=CC(Cl)=C(F)C=C1
C26H31ClF3NS2
null
null
(2Z)-N-(3-chloro-4-fluorophenyl)-1-(decan-3-ylsulfanyl)-3-{[3-(difluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C15H17F3N6OS2/c16-15(17,18)13-21-14(22-25-13)24-7-2-5-23(11-24)6-3-9-27(20-10-19)12-4-1-8-26-12/h1,4,8H,2-3,5-7,9,11H2
BHXROBAAFJCQCC-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)N1CCCN(CCC[S](=NC#N)C2=CC=CS2)C1
C15H17F3N6OS2
null
null
N-cyano-S-(thiophen-2-yl)-S-(3-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-diazinan-1-yl}propyl)-λ⁴-sulfanimine
null
null
null
InChI=1S/C20H17F3N2OS/c21-20(22,23)12-8-11-9-16(17-6-3-7-27-17)25-15-5-2-1-4-14(15)24-19(26)13(10-12)18(11)25/h3,6-10,14-15H,1-2,4-5H2,(H,24,26)
BHXUVPVYORYZKF-UHFFFAOYSA-N
FC(F)(F)C1=CC2=C3N(C4CCCCC4NC2=O)C(=CC3=C1)C1=CC=CS1
C20H17F3N2OS
null
null
16-(thiophen-2-yl)-12-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-10(17),11,13,15-tetraen-9-one
null
null
null
InChI=1S/C18H11F3N4O/c19-15-16(23-14-3-1-2-6-24(14)15)25-9-22-13-7-10(12-8-18(12,20)21)4-5-11(13)17(25)26/h1-7,9,12H,8H2
BHXVAOQDGKEKRR-UHFFFAOYSA-N
FC1=C(N=C2C=CC=CN12)N1C=NC2=CC(=CC=C2C1=O)C1CC1(F)F
C18H11F3N4O
null
null
7-(2,2-difluorocyclopropyl)-3-{3-fluoroimidazo[1,2-a]pyridin-2-yl}-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C6H12S4/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3/t5-,6+
BHXVLXFIRQIKEC-OLQVQODUSA-N
C[C@@]1(S)CS[C@@](C)(S)CS1
C6H12S4
null
null
(2R,5S)-2,5-dimethyl-1,4-dithiane-2,5-dithiol
null
null
null
InChI=1S/C38H71N13O10/c1-8-20(4)29(51-32(55)23(7)45-30(53)21(5)40)36(59)48-25(14-15-28(41)52)33(56)46-22(6)31(54)50-27(18-19(2)3)35(58)47-24(13-11-17-44-38(42)43)34(57)49-26(37(60)61)12-9-10-16-39/h19-27,29H,8-18,39-40H2,1-7H3,(H2,41,52)(H,45,53)(H,46,56)(H,47,58)(H,48,59)(H,49,57)(H,50,54)(H,51,55)(H,60,61)(H4,42,43,4...
BHXWLIQNXPPAIH-SQLDXUFSSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(O)=O
C38H71N13O10
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-3-methylpentanamido]-4-carbamoylbutanamido]propanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]hexanoic acid
null
null
null
InChI=1S/C19H20O4/c1-4-22-17(20)12-23-19-13(2)10-16(11-14(19)3)18(21)15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3
BHXYSLLGTRZJDS-UHFFFAOYSA-N
CCOC(=O)COC1=C(C)C=C(C=C1C)C(=O)C1=CC=CC=C1
C19H20O4
null
null
ethyl 2-(4-benzoyl-2,6-dimethylphenoxy)acetate
null
null
null
InChI=1S/C22H18ClF2N7OS/c1-12-5-4-6-17(32-22(33)31(3)28-29-32)16(12)11-34-18-8-7-13(9-14(18)21(24)25)19-15(10-26)20(23)27-30(19)2/h4-9,21H,11H2,1-3H3
BHXZHQQSCKJVCJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C=C2)C2=C(C#N)C(Cl)=NN2C)C(F)F)C(C)=CC=C1
C22H18ClF2N7OS
null
null
3-chloro-5-[3-(difluoromethyl)-4-({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-1-methyl-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C14H15Cl2N3O/c1-7(2)5-8(3)11-12(10-6-20-19-9(10)4)14(16)18-17-13(11)15/h6,8H,1,5H2,2-4H3
BHYDFJFMTVTUAW-UHFFFAOYSA-N
CC(CC(C)=C)C1=C(Cl)N=NC(Cl)=C1C1=CON=C1C
C14H15Cl2N3O
null
null
3,6-dichloro-4-(3-methyl-1,2-oxazol-4-yl)-5-(4-methylpent-4-en-2-yl)pyridazine
null
null
null
InChI=1S/C46H46N6O8/c1-29-6-13-41-37(18-29)40(53)23-44(60-41)46(55)50-38-22-43(58-5)42(57-4)21-36(38)45(54)49-34-10-7-30(8-11-34)14-15-52(27-31-9-12-39-33(19-31)25-48-51(39)2)28-32-20-35(26-47-24-32)59-17-16-56-3/h6-13,18-26H,14-17,27-28H2,1-5H3,(H,49,54)(H,50,55)
BHYDHVJRUHAJID-UHFFFAOYSA-N
CC1=CC2=C(C=C1)OC(=CC2=O)C(=O)NC3=CC(=C(C=C3C(=O)NC4=CC=C(C=C4)CCN(CC5=CC6=C(C=C5)N(N=C6)C)CC7=CC(=CN=C7)OCCOC)OC)OC
C46H46N6O8
CC1=CC2=C(C=C1)OC(=CC2=O)C(=O)NC3=CC(=C(C=C3C(=O)NC4=CC=C(C=C4)CCN(CC5=CC6=C(C=C5)N(N=C6)C)CC7=CC(=CN=C7)OCCOC)OC)OC
N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-6-methyl-4-oxochromene-2-carboxamide
N-[4,5-dimethoxy-2-({4-[2-({[5-(2-methoxyethoxy)pyridin-3-yl]methyl}[(1-methyl-1H-indazol-5-yl)methyl]amino)ethyl]phenyl}carbamoyl)phenyl]-6-methyl-4-oxo-4H-chromene-2-carboxamide
null
null
null
InChI=1S/C17H19FN4O3/c1-4-21-22(3)13-9-24-16(23)12-5-11(18)6-14(15(12)13)25-17-19-7-10(2)8-20-17/h5-8,13,21H,4,9H2,1-3H3
BHYKCXLZFLKQKT-UHFFFAOYSA-N
CCNN(C)C1COC(=O)C2=CC(F)=CC(OC3=NC=C(C)C=N3)=C12
C17H19FN4O3
null
null
4-(2-ethyl-1-methylhydrazin-1-yl)-7-fluoro-5-[(5-methylpyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C21H26Cl2F2N2O3/c1-5-13(7-12(3)4)17-19(21(23)27-26-20(17)22)18-15(24)8-14(9-16(18)25)30-11-29-10-28-6-2/h8-9,12-13H,5-7,10-11H2,1-4H3
BHYNJELGOJHDRA-UHFFFAOYSA-N
CCOCOCOC1=CC(F)=C(C(F)=C1)C1=C(Cl)N=NC(Cl)=C1C(CC)CC(C)C
C21H26Cl2F2N2O3
null
null
3,6-dichloro-4-{4-[(ethoxymethoxy)methoxy]-2,6-difluorophenyl}-5-(5-methylhexan-3-yl)pyridazine
null
null
null
InChI=1S/C62H43N5O2/c1-35(2)36-21-23-38(24-22-36)58-64-59(42-16-12-15-40(33-42)41-25-28-46-45(34-41)54-47(62(46,3)4)29-32-52-56(54)44-18-9-11-20-51(44)68-52)66-61(65-58)67-49-19-10-8-17-43(49)55-50(67)31-27-37-26-30-48-57(53(37)55)69-60(63-48)39-13-6-5-7-14-39/h5-35H,1-4H3
BHYODKYVCDAJOU-UHFFFAOYSA-N
CC(C)C1=CC=C(C=C1)C1=NC(=NC(=N1)N1C2=CC=CC=C2C2=C1C=CC1=C2C2=C(C=C1)N=C(O2)C1=CC=CC=C1)C1=CC(=CC=C1)C1=CC=C2C(=C1)C1=C(C=CC3=C1C1=CC=CC=C1O3)C2(C)C
C62H43N5O2
null
null
14-[4-(3-{14,14-dimethyl-9-oxapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-18-yl}phenyl)-6-[4-(propan-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6,14-diazapentacyclo[11.7.0.0²,¹⁰.0³,⁷.0¹⁵,²⁰]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
null
null
null
InChI=1S/C27H29N3O6/c1-3-13-36-20-10-8-17(9-11-20)26-28-15-21(27(34)30(26)12-4-5-16(2)29-35)25(33)22-23(31)18-6-7-19(14-18)24(22)32/h3,8-11,15,18-19,31,35H,1,4-7,12-14H2,2H3
BHYOIOLEOZZFJD-UHFFFAOYSA-N
CC(CCCN1C(=O)C(=CN=C1C1=CC=C(OCC=C)C=C1)C(=O)C1=C(O)C2CCC(C2)C1=O)=NO
C27H29N3O6
null
null
5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3-[4-(hydroxyimino)pentyl]-2-[4-(prop-2-en-1-yloxy)phenyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H23N3O5/c1-12-8-7-9-14-15(13(11-23)10-22(2,3)17(12)14)16-18(30-21(27)29-6)19(28-5)24-25(4)20(16)26/h7-9H,10H2,1-6H3
BHYUSZHAPFAGBO-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1OC)C1=C(CC(C)(C)C2=C(C)C=CC=C12)C#N
C22H23N3O5
null
null
5-(2-cyano-4,4,5-trimethyl-3,4-dihydronaphthalen-1-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C97H171N41O26/c1-50(2)41-65(87(159)137-67(42-51(3)4)90(162)138-40-16-25-69(138)89(161)124-52(5)76(148)121-47-74(145)127-68(49-139)91(163)164)136-88(160)66(44-75(146)147)126-72(143)46-120-71(142)45-123-78(150)56(19-10-34-114-92(102)103)128-82(154)60(21-12-36-116-94(106)107)132-84(156)62(23-14-38-118-96(110)111)...
BHYVUVARWFBMMR-QHNXHAHOSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)...
C97H171N41O26
null
null
(3S)-3-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-5-carbamimidamidopentanamido]hexanamido]hexanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanam...
null
null
null
InChI=1S/C30H26ClF3N4O3/c1-38(16-18-11-13-35-14-12-18)17-22-24(19-5-3-2-4-6-19)29(20-7-9-21(10-8-20)30(32,33)34)28(40,26(22)39)25-23(31)15-36-37-27(25)41-29/h2-15,22,24,26,39-40H,16-17H2,1H3/t22-,24-,26-,28+,29+/m1/s1
BHYWIDYANGVIQX-JPYNVMICSA-N
CN(C[C@H]1[C@@H](O)[C@@]2(O)C3=C(Cl)C=NN=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F)CC1=CC=NC=C1
C30H26ClF3N4O3
null
null
(2S,3R,4S,5S,6R)-12-chloro-4-({methyl[(pyridin-4-yl)methyl]amino}methyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-9,10-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C6H10O2S4/c1-8-5(7)2-10-6-11-3-9-4-12-6/h6H,2-4H2,1H3
BHYXSGCAHDWCOV-UHFFFAOYSA-N
COC(=O)CSC1SCSCS1
C6H10O2S4
COC(=O)CSC1SCSCS1
null
methyl 2-(1,3,5-trithian-2-ylsulfanyl)acetate
null
null
null
InChI=1S/C37H61N11O15/c1-17(2)15-20(38)29(55)47-24(16-28(53)54)33(59)44-21(7-5-13-41-37(39)40)31(57)46-23(10-12-27(51)52)32(58)45-22(9-11-26(49)50)30(56)42-18(3)35(61)48-14-6-8-25(48)34(60)43-19(4)36(62)63/h17-25H,5-16,38H2,1-4H3,(H,42,56)(H,43,60)(H,44,59)(H,45,58)(H,46,57)(H,47,55)(H,49,50)(H,51,52)(H,53,54)(H,62,63)...
BHYZMSXFJFJGEA-PRQSBNOCSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
C37H61N11O15
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-4-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxyethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C20H20ClFN8O3/c1-27(2)19-13(21)8-9-17(23-19)30-16(22)10-18(24-30)33-11-12-14(6-5-7-15(12)32-4)29-20(31)28(3)25-26-29/h5-10H,11H2,1-4H3
BHZIEGHQTQDHBI-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C(F)=C1)C1=CC=C(Cl)C(=N1)N(C)C
C20H20ClFN8O3
null
null
1-{2-[({1-[5-chloro-6-(dimethylamino)pyridin-2-yl]-5-fluoro-1H-pyrazol-3-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C56H33N3O/c1-3-12-36-28-40(22-20-34(36)10-1)48-33-57-54(41-23-21-35-11-2-4-13-37(35)29-41)47-32-42-30-38(24-26-49(42)58-55(47)48)39-25-27-51-46(31-39)43-14-5-7-17-50(43)59(51)52-18-9-16-45-44-15-6-8-19-53(44)60-56(45)52/h1-33H
BHZIXXWNKJXHDT-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(N3C4=CC=CC=C4C4=CC(=CC=C34)C3=CC4=C(C=C3)N=C3C(=CN=C(C5=CC6=C(C=CC=C6)C=C5)C3=C4)C3=CC4=C(C=CC=C4)C=C3)=C12
C56H33N3O
null
null
3-[1,4-bis(naphthalen-2-yl)benzo[b]1,6-naphthyridin-8-yl]-9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-9H-carbazole
null
null
null
InChI=1S/C14H9F2N5O4/c1-7(22)24-10-3-2-9(11(20-10)13-19-6-23-21-13)25-14-17-4-8(5-18-14)12(15)16/h2-6,12H,1H3
BHZLNXIBXKIAKS-UHFFFAOYSA-N
CC(=O)OC1=NC(C2=NOC=N2)=C(OC2=NC=C(C=N2)C(F)F)C=C1
C14H9F2N5O4
null
null
5-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}-6-(1,2,4-oxadiazol-3-yl)pyridin-2-yl acetate
null
null
null
InChI=1S/C20H15F5N6O2S/c1-10-13(20(23,24)25)6-7-26-16(10)14-9-34-18(27-14)33-8-12-11(17(21)22)4-3-5-15(12)31-19(32)30(2)28-29-31/h3-7,9,17H,8H2,1-2H3
BHZMSKPWVFDDOV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=C(C)C(=CC=N2)C(F)(F)F)C(=CC=C1)C(F)F
C20H15F5N6O2S
null
null
1-[3-(difluoromethyl)-2-[({4-[3-methyl-4-(trifluoromethyl)pyridin-2-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/C16H12F4N4O/c1-9(13-12(17)3-2-8-21-13)22-11-6-4-10(5-7-11)14-23-15(25-24-14)16(18,19)20/h2-9,22H,1H3
BHZNMRFXIHSYRX-UHFFFAOYSA-N
CC(NC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F)C1=C(F)C=CC=N1
C16H12F4N4O
null
null
N-[1-(3-fluoropyridin-2-yl)ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]aniline
null
null
null
InChI=1S/C18H14ClF2IN2O2/c1-24-16(11-6-4-10(26-2)8-13(11)21)15(18(19)23-24)17(25)12-5-3-9(20)7-14(12)22/h3-8,17,25H,1-2H3
BHZREHXGSYDKKV-UHFFFAOYSA-N
COC1=CC(F)=C(C=C1)C1=C(C(O)C2=C(I)C=C(F)C=C2)C(Cl)=NN1C
C18H14ClF2IN2O2
null
null
[3-chloro-5-(2-fluoro-4-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl](4-fluoro-2-iodophenyl)methanol
null
null
null
InChI=1S/C9H10N2O2/c12-7-3-4-10-8(5-7)11-9(13)6-1-2-6/h3-6H,1-2H2,(H2,10,11,12,13)
BHZRRFWBVRDBRO-UHFFFAOYSA-N
OC1=CC=NC(NC(=O)C2CC2)=C1
C9H10N2O2
OC1=CC=NC(NC(=O)C2CC2)=C1
N-(4-oxo-1H-pyridin-2-yl)cyclopropanecarboxamide
N-(4-hydroxypyridin-2-yl)cyclopropanecarboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000367","CHEMONTID:0002524","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003487","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["N-arylamide","Dihydropyridine","Cyclopropanecarboxylic acid or derivatives",...
{"jp":2,"cn":2,"us":3}
null
InChI=1S/C23H22ClF4NS2/c1-15-4-2-3-5-21(15)31-22(29-17-8-11-20(25)19(24)14-17)12-13-30-18-9-6-16(7-10-18)23(26,27)28/h6-15,21H,2-5H2,1H3/b13-12+,29-22?
BHZUHFUOLCPUBM-GKAXBTCDSA-N
CC1CCCCC1SC(\C=C\SC1=CC=C(C=C1)C(F)(F)F)=NC1=CC(Cl)=C(F)C=C1
C23H22ClF4NS2
null
null
(2E)-N-(3-chloro-4-fluorophenyl)-1-[(2-methylcyclohexyl)sulfanyl]-3-{[4-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C19H13BrFN7O2S/c1-10-11(7-22)3-4-15(23-10)16-9-31-18(24-16)30-8-13-14(20)5-12(21)6-17(13)28-19(29)27(2)25-26-28/h3-6,9H,8H2,1-2H3
BHZXNTJXLHLNDZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CC=C(C#N)C(C)=N2)C(Br)=CC(F)=C1
C19H13BrFN7O2S
null
null
6-(2-{[2-bromo-4-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-2-methylpyridine-3-carbonitrile
null
null
null
InChI=1S/C17H23IN2O2/c1-3-5-6-7-10-20-16(21)14-12-13(18)8-9-15(14)19-17(20)22-11-4-2/h8-9,12H,3-7,10-11H2,1-2H3
BHZZIZRZUKZBOV-UHFFFAOYSA-N
CCCCCCN1C(=O)C2=CC(I)=CC=C2N=C1OCCC
C17H23IN2O2
null
null
3-hexyl-6-iodo-2-propoxy-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C22H20ClF3N2OS/c1-4-21(28-19(29)17-18(22(24,25)26)27-12(2)30-17)11-20(21,3)15-9-10-16(23)14-8-6-5-7-13(14)15/h5-10H,4,11H2,1-3H3,(H,28,29)
BIABJRYXJDYBIN-UHFFFAOYSA-N
CCC1(CC1(C)C1=CC=C(Cl)C2=C1C=CC=C2)NC(=O)C1=C(N=C(C)S1)C(F)(F)F
C22H20ClF3N2OS
null
null
N-[2-(4-chloronaphthalen-1-yl)-1-ethyl-2-methylcyclopropyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C15H11NO2S/c1-11-7-8-13(16-10-19)14(9-11)18-15(17)12-5-3-2-4-6-12/h2-9H,1H3
BIACVAPDMMEEKL-UHFFFAOYSA-N
CC1=CC(OC(=O)C2=CC=CC=C2)=C(C=C1)N=C=S
C15H11NO2S
CC1=CC(OC(=O)C2=CC=CC=C2)=C(C=C1)N=C=S
null
2-isothiocyanato-5-methylphenyl benzoate
null
null
null
InChI=1S/C22H22N2O/c1-23(2)20-15-13-18(14-16-20)17-24(21-11-7-4-8-12-21)22(25)19-9-5-3-6-10-19/h3-16H,17H2,1-2H3
BIAKIFFPKMVKNU-UHFFFAOYSA-N
CN(C)C1=CC=C(CN(C(=O)C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C22H22N2O
null
null
N-{[4-(dimethylamino)phenyl]methyl}-N-phenylbenzamide
null
null
null
InChI=1S/C30H33IN4O4/c1-6-7-26(36)35(24-14-17(2)22(31)15-20(24)18-8-9-18)25-13-12-23-27(32-25)28(33-34(23)5)39-19-10-11-21(29(37)38)30(3,4)16-19/h12-15,18-19,21H,8-11,16H2,1-5H3,(H,37,38)/t19-,21-/m1/s1/i1D3
BIANLWOOHMKYPE-YDQBRMMESA-N
[2H]C([2H])([2H])C#CC(=O)N(C1=CC=C2N(C)N=C(O[C@@H]3CC[C@H](C(O)=O)C(C)(C)C3)C2=N1)C1=C(C=C(I)C(C)=C1)C1CC1
C30H33IN4O4
[2H]C([2H])([2H])C#CC(=O)N(C1=CC=C2N(C)N=C(OC3CCC(C(O)=O)C(C)(C)C3)C2=N1)C1=C(C=C(I)C(C)=C1)C1CC1
null
(1S,4R)-4-({5-[N-(2-cyclopropyl-4-iodo-5-methylphenyl)(4,4,4-²H₃)but-2-ynamido]-1-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl}oxy)-2,2-dimethylcyclohexane-1-carboxylic acid
null
null
null
InChI=1S/C13H16F3N5OS/c14-13(15,16)12-17-11(19-22-12)10-8-21(20-18-10)6-3-7-23-9-4-1-2-5-9/h8-9H,1-7H2
BIANTQWCINDGOW-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CN(CCCSC2CCCC2)N=N1
C13H16F3N5OS
null
null
3-{1-[3-(cyclopentylsulfanyl)propyl]-1H-1,2,3-triazol-4-yl}-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C10H17O7P/c1-4-15-8(11)10(9(12)16-5-2)6-17-18(13,7-10)14-3/h4-7H2,1-3H3
BIAPOOXBVDMBCQ-UHFFFAOYSA-N
CCOC(=O)C1(COP(=O)(C1)OC)C(=O)OCC
C10H17O7P
CCOC(=O)C1(COP(=O)(C1)OC)C(=O)OCC
diethyl 2-methoxy-2-oxo-1,2lambda5-oxaphospholane-4,4-dicarboxylate
4,4-diethyl 2-methoxy-2-oxo-1,2λ⁵-oxaphospholane-4,4-dicarboxylate
null
null
null
InChI=1S/C26H31F3N8O10S2/c1-25(2)18(22(39)37(25)47-49(42,43)44)35-21(38)17(16-19(26(27,28)29)48-24(31)34-16)36-46-15(23(40)41)11-45-14-5-3-12(4-6-14)20(30)33-13-7-9-32-10-8-13/h3-6,13,15,18,32H,7-11H2,1-2H3,(H2,30,33)(H2,31,34)(H,35,38)(H,40,41)(H,42,43,44)/b36-17-/t15-,18+/m0/s1
BIAQUTKBXJKLBR-PAVLNVOHSA-N
CC1([C@@H](C(=O)N1OS(=O)(=O)O)NC(=O)/C(=N\O[C@@H](COC2=CC=C(C=C2)C(=NC3CCNCC3)N)C(=O)O)/C4=C(SC(=N4)N)C(F)(F)F)C
C26H31F3N8O10S2
CC1(C(C(=O)N1OS(=O)(=O)O)NC(=O)C(=NOC(COC2=CC=C(C=C2)C(=NC3CCNCC3)N)C(=O)O)C4=C(SC(=N4)N)C(F)(F)F)C
(2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
(2S)-2-{[(Z)-{[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]({[(3S)-2,2-dimethyl-4-oxo-1-(sulfooxy)azetidin-3-yl]carbamoyl})methylidene}amino]oxy}-3-{4-[N-(piperidin-4-yl)carbamimidoyl]phenoxy}propanoic acid
null
null
null
InChI=1S/C23H30N6O4/c1-8-12-11-29(7)27-14(12)21(23(2,3)4)26-16-15(19(31)20(16)32)25-13-9-10-24-17(18(13)30)22(33)28(5)6/h9-11,21,26,30H,8H2,1-7H3,(H,24,25)/t21-/m0/s1
BIAWVFZOCQYKCN-NRFANRHFSA-N
CCC1=CN(N=C1[C@@H](C(C)(C)C)NC2=C(C(=O)C2=O)NC3=C(C(=NC=C3)C(=O)N(C)C)O)C
C23H30N6O4
CCC1=CN(N=C1C(C(C)(C)C)NC2=C(C(=O)C2=O)NC3=C(C(=NC=C3)C(=O)N(C)C)O)C
4-[[2-[[(1R)-1-(4-ethyl-1-methylpyrazol-3-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
4-[(2-{[(1R)-1-(4-ethyl-1-methyl-1H-pyrazol-3-yl)-2,2-dimethylpropyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
null
null
null
InChI=1S/C19H19F5N8O3/c1-4-14(27-28-15(16(20)21)12-8-25-17(26-12)35-19(22,23)24)34-9-11-10(2)6-5-7-13(11)32-18(33)31(3)29-30-32/h5-8,16H,4,9H2,1-3H3,(H,25,26)
BIAWZYKATJXGDX-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C(F)F)C1=CN=C(N1)OC(F)(F)F
C19H19F5N8O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{2,2-difluoro-1-[2-(trifluoromethoxy)-1H-imidazol-5-yl]ethylidene}propanehydrazonate
null
null
null
InChI=1S/C42H40Cl2FN5O2/c1-22-30-19-35(34-18-28(21-49(34)42(51)25-13-14-25)52-23(2)24-8-4-3-5-9-24)50(40-27-17-33(40)47-20-27)41(30)31-16-26(10-7-15-46)36(38(45)39(31)48-22)29-11-6-12-32(43)37(29)44/h3-6,8-9,11-12,16,19,23,25,27-28,33-34,40,47H,7,10,13-14,17-18,20-21H2,1-2H3
BIAYEHXAHOLBSY-UHFFFAOYSA-N
CC1=C2C=C(N(C2=C3C=C(C(=C(C3=N1)F)C4=C(C(=CC=C4)Cl)Cl)CCC#N)C5C6CC5NC6)C7CC(CN7C(=O)C8CC8)OC(C)C9=CC=CC=C9
C42H40Cl2FN5O2
CC1=C2C=C(N(C2=C3C=C(C(=C(C3=N1)F)C4=C(C(=CC=C4)Cl)Cl)CCC#N)C5C6CC5NC6)C7CC(CN7C(=O)C8CC8)OC(C)C9=CC=CC=C9
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(1-phenylethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
3-(1-{2-azabicyclo[2.1.1]hexan-5-yl}-2-[1-cyclopropanecarbonyl-4-(1-phenylethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl)propanenitrile
null
null
null
InChI=1S/C23H22N4O2/c1-24-23(29)27-13-5-8-16-10-11-19(15-21(16)27)26-22(28)18-7-4-6-17(14-18)20-9-2-3-12-25-20/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,24,29)(H,26,28)
BIAZAQXJJJEQEJ-UHFFFAOYSA-N
CNC(=O)N1CCCC2=CC=C(NC(=O)C3=CC(=CC=C3)C3=CC=CC=N3)C=C12
C23H22N4O2
null
null
N-methyl-7-[3-(pyridin-2-yl)benzamido]-1,2,3,4-tetrahydroquinoline-1-carboxamide
null
null
null
InChI=1S/C18H18ClF3N4O/c1-7(2)14(10-6-27-15-9(10)4-5-11(20)13(15)19)25-18-24-8(3)12(16(21)22)17(23)26-18/h4-7,14,16H,1-3H3,(H3,23,24,25,26)
BIAZXRDYZMMHOU-UHFFFAOYSA-N
CC(C)C(NC1=NC(N)=C(C(F)F)C(C)=N1)C1=COC2=C(Cl)C(F)=CC=C12
C18H18ClF3N4O
CC(C)C(NC1=NC(N)=C(C(F)F)C(C)=N1)C1=COC2=C(Cl)C(F)=CC=C12
null
N2-[1-(7-chloro-6-fluoro-1-benzofuran-3-yl)-2-methylpropyl]-5-(difluoromethyl)-6-methylpyrimidine-2,4-diamine
null
null
null
InChI=1S/C11H7BClF2NO3/c1-16-5-8-10(18-12(14,15)19-11(8)17)7-3-2-6(13)4-9(7)16/h2-5H,1H3
BIBAZDTYNDMQGO-UHFFFAOYSA-N
CN1C=C2C(=O)[O-][B+3]([F-])([F-])[O]=C2C2=CC=C(Cl)C=C12
C11H7BClF2NO3
null
null
8-chloro-6-methyl-4-oxo-2,2-bis(λ²-fluoranidyl)-3H,4H,6H-1λ³,3λ³,2λ¹-[1,3,2]dioxaborinino[5,4-c]quinoline-2,2,2-triium-3-ide
null
null
null
InChI=1S/C21H16ClF3N8O3/c1-11-7-12(19-27-18(9-26)31(2)28-19)14(22)8-17(11)35-10-13-15(33-20(34)32(3)29-30-33)5-4-6-16(13)36-21(23,24)25/h4-8H,10H2,1-3H3
BIBCAURMFJCLHX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=NN(C)C(=N3)C#N)C(Cl)=C2)C(OC(F)(F)F)=CC=C1
C21H16ClF3N8O3
null
null
3-(2-chloro-5-methyl-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethoxy)phenyl]methoxy}phenyl)-1-methyl-1H-1,2,4-triazole-5-carbonitrile
null
null
null
InChI=1S/C13H10O/c14-8-10-7-9-5-6-12(10)13-4-2-1-3-11(9)13/h1-9,12H
BIBDMRSMTGXHRC-UHFFFAOYSA-N
O=CC1=CC2C=CC1C1=CC=CC=C21
C13H10O
O=CC1=CC2C=CC1C1=CC=CC=C21
null
tricyclo[6.2.2.0²,⁷]dodeca-2,4,6,9,11-pentaene-9-carbaldehyde
null
null
null
InChI=1S/C10H11F3N6O/c11-10(12,13)9-16-8(19-20-9)6-4-5(17-18-6)7-14-2-1-3-15-7/h5,17H,1-4H2,(H,14,15)
BIBHBIDBTIXEDA-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NNC(C1)C1=NCCCN1
C10H11F3N6O
null
null
2-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4,5-dihydro-1H-pyrazol-5-yl}-1,4,5,6-tetrahydropyrimidine
null
null
null
InChI=1S/C14H19N3O5/c1-14(2,3)22-13(18)16-7-10(8-16)21-9-4-5-12(17(19)20)11(15)6-9/h4-6,10H,7-8,15H2,1-3H3
BIBIMDTVVVBTTF-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC(C1)OC1=CC(N)=C(C=C1)[N](=O)=O
C14H19N3O5
CC(C)(C)OC(=O)N1CC(C1)OC2=CC(=C(C=C2)[N+](=O)[O-])N
tert-butyl 3-(3-amino-4-nitrophenoxy)azetidine-1-carboxylate
tert-butyl 3-(3-amino-4-nitrophenoxy)azetidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0004670","CHEMONTID:0000284","CHEMONTID:0004742","CHEMONTID:0004612","CHEMONTID:0000128","CHEMONTID:0002422","CHEMONTID:0001162","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0003940","CHEMONTID:0003610","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000245...
{"jp":1,"us":2,"wo":1}
null
InChI=1S/C20H26ClF3N2O4/c1-25-18(27)17(26-28-2)11-14-10-13(7-8-16(14)21)19-29-12-15(30-19)6-4-3-5-9-20(22,23)24/h7-8,10,15,19H,3-6,9,11-12H2,1-2H3,(H,25,27)/b26-17+
BIBMJLOBRZWFNN-YZSQISJMSA-N
CNC(=O)C(\CC1=C(Cl)C=CC(=C1)C1OCC(CCCCCC(F)(F)F)O1)=N\OC
C20H26ClF3N2O4
null
null
(2E)-3-{2-chloro-5-[4-(6,6,6-trifluorohexyl)-1,3-dioxolan-2-yl]phenyl}-2-(methoxyimino)-N-methylpropanamide
null
null
null