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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/C14H6BrF5N2O2/c15-9-5-21-6-10(16)11(9)12(13(17,18)14(12,19)20)7-1-3-8(4-2-7)22(23)24/h1-6H
BBXJLOTZRJNJKU-UHFFFAOYSA-N
FC1=C(C(Br)=CN=C1)C1(C2=CC=C(C=C2)[N](=O)=O)C(F)(F)C1(F)F
C14H6BrF5N2O2
null
null
3-bromo-5-fluoro-4-[2,2,3,3-tetrafluoro-1-(4-nitrophenyl)cyclopropyl]pyridine
null
null
null
InChI=1S/C16H7BrF6N4O/c17-9-5-8(1-2-12(9)28-16(21,22)23)13(15(19)20)14-10(18)6-24-7-11(14)27-4-3-25-26-27/h1-7H
BBXJNJCPWOXUBD-UHFFFAOYSA-N
FC(F)=C(C1=CC(Br)=C(OC(F)(F)F)C=C1)C1=C(F)C=NC=C1N1C=CN=N1
C16H7BrF6N4O
null
null
4-{1-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroethenyl}-3-fluoro-5-(1H-1,2,3-triazol-1-yl)pyridine
null
null
null
InChI=1S/C26H32N2O6/c1-5-19-13-18(3)22(21(6-2)14-19)23-24(29)26(8-10-27(11-9-26)34-17-31-4)28(25(23)30)33-16-20-7-12-32-15-20/h2,5,13-14,20,29H,1,7-12,15-17H2,3-4H3
BBXOCAPOJNLGBA-UHFFFAOYSA-N
COCON1CCC2(CC1)N(OCC1CCOC1)C(=O)C(=C2O)C1=C(C=C(C=C)C=C1C)C#C
C26H32N2O6
null
null
3-(4-ethenyl-2-ethynyl-6-methylphenyl)-4-hydroxy-8-(methoxymethoxy)-1-[(oxolan-3-yl)methoxy]-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C19H24N2O5/c1-19(2,3)26-18(23)21-9-7-12(8-10-21)16-20-14-11-13(17(22)24-4)5-6-15(14)25-16/h5-6,11-12H,7-10H2,1-4H3
BBXOCTANEZNYDY-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)C2=NC3=C(O2)C=CC(=C3)C(=O)OC
C19H24N2O5
CC(C)(C)OC(=O)N1CCC(CC1)C2=NC3=C(O2)C=CC(=C3)C(=O)OC
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzoxazole-5-carboxylate
methyl 2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1,3-benzoxazole-5-carboxylate
null
null
null
InChI=1S/C30H32F3N3O7/c1-18(2)25(26(38)30(31,32)33)35-24(37)16-36-15-21(13-19-9-11-22(12-10-19)28(40)42-3)14-23(27(36)39)34-29(41)43-17-20-7-5-4-6-8-20/h4-12,14-15,18,25-26,38H,13,16-17H2,1-3H3,(H,34,41)(H,35,37)/t25-,26+/m1/s1
BBXPYXYPHVQUHK-TWKOHBGMSA-N
COC(=O)C1=CC=C(CC2=CN(CC(=O)N[C@H](C(C)C)[C@H](O)C(F)(F)F)C(=O)C(NC(=O)OCC3=CC=CC=C3)=C2)C=C1
C30H32F3N3O7
COC(=O)C1=CC=C(CC2=CN(CC(=O)NC(C(C)C)C(O)C(F)(F)F)C(=O)C(NC(=O)OCC3=CC=CC=C3)=C2)C=C1
null
methyl 4-[(5-{[(benzyloxy)carbonyl]amino}-6-oxo-1-({[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamoyl}methyl)-1,6-dihydropyridin-3-yl)methyl]benzoate
null
null
null
InChI=1S/C23H25ClFN3O3/c1-6-15-11-16(21-20(25)22(24)28(4)27-21)14(3)10-19(15)31-12-17-13(2)8-7-9-18(17)26-23(29)30-5/h7-11H,6,12H2,1-5H3,(H,26,29)
BBXXUSXYQDCXEW-UHFFFAOYSA-N
CCC1=C(OCC2=C(NC(=O)OC)C=CC=C2C)C=C(C)C(=C1)C1=NN(C)C(Cl)=C1F
C23H25ClFN3O3
null
null
methyl N-(2-{[4-(5-chloro-4-fluoro-1-methyl-1H-pyrazol-3-yl)-2-ethyl-5-methylphenoxy]methyl}-3-methylphenyl)carbamate
null
null
null
InChI=1S/C15H12F3N5O4S/c16-15(17,18)12-7-9(21-27-12)10-5-6-19-13(24)22(10)14(28)20-8-3-1-2-4-11(8)23(25)26/h1-4,7,10H,5-6H2,(H,19,24)(H,20,28)
BBXYPDDWHBPULJ-UHFFFAOYSA-N
FC(F)(F)C1=CC(=NO1)C1CCNC(=O)N1C(=S)NC1=C(C=CC=C1)[N](=O)=O
C15H12F3N5O4S
null
null
N-(2-nitrophenyl)-2-oxo-6-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,3-diazinane-1-carbothioamide
null
null
null
InChI=1S/C48H46O12/c1-51-33-25-29-35(43(55-5)37(33)31(49)23-21-27-17-13-11-14-18-27)45(57-7)39(47(59-9)41(29)53-3)40-46(58-8)36-30(42(54-4)48(40)60-10)26-34(52-2)38(44(36)56-6)32(50)24-22-28-19-15-12-16-20-28/h11-26H,1-10H3
BBYAWNRQBJGEDG-UHFFFAOYSA-N
COC1=CC2=C(C(OC)=C1C(=O)C=CC1=CC=CC=C1)C(OC)=C(C(OC)=C2OC)C1=C(OC)C2=C(C=C(OC)C(C(=O)C=CC3=CC=CC=C3)=C2OC)C(OC)=C1OC
C48H46O12
COC1=CC2=C(C(OC)=C1C(=O)C=CC1=CC=CC=C1)C(OC)=C(C(OC)=C2OC)C1=C(OC)C2=C(C=C(OC)C(C(=O)C=CC3=CC=CC=C3)=C2OC)C(OC)=C1OC
null
1-[1,1',3,3',4,4',6,6',8,8'-decamethoxy-7'-(3-phenylprop-2-enoyl)-[2,2'-binaphthalen]-7-yl]-3-phenylprop-2-en-1-one
null
null
null
InChI=1S/C24H30N6O7S3/c1-35-19-9-7-18(8-10-19)16-30-23(22(27-29-25)17-37-40(30,33)34)6-4-5-15-26-24(38-3)28-39(31,32)21-13-11-20(36-2)12-14-21/h4,6-14,22-23H,5,15-17H2,1-3H3,(H,26,28)/b6-4-/t22-,23+/m0/s1
BBYFKHQPKCHTFG-HPDMECBPSA-N
COC1=CC=C(CN2[C@H](\C=C/CCN=C(N[S](=O)(=O)C3=CC=C(OC)C=C3)SC)[C@H](CO[S]2(=O)=O)N=[N+]=[N-])C=C1
C24H30N6O7S3
COC1=CC=C(CN2C(C=CCCN=C(NS(=O)(=O)C3=CC=C(OC)C=C3)SC)C(COS2(=O)=O)N=[N+]=[N-])C=C1
null
N'-[(3Z)-4-[(4R,5R)-5-azido-3-[(4-methoxyphenyl)methyl]-2,2-dioxo-1,2λ⁶,3-oxathiazinan-4-yl]but-3-en-1-yl]-N-(4-methoxybenzenesulfonyl)(methylsulfanyl)methanimidamide
null
null
null
InChI=1S/C39H65N19O5.Mn/c1-55-18-16-47-31(55)23-57(22-26-8-3-4-12-30(26)59)20-21-58(24-32-48-17-19-56(32)2)25-33(60)52-28(10-6-14-50-38(43)44)35(62)54-29(11-7-15-51-39(45)46)36(63)53-27(34(40)61)9-5-13-49-37(41)42;/h3-4,8,12,16-19,27-29,59H,5-7,9-11,13-15,20-25H2,1-2H3,(H2,40,61)(H,52,60)(H,53,63)(H,54,62)(H4,41,42,49)...
BBYHPTZRTJATKH-UHFFFAOYSA-M
CN1C=C[N]2=C1C[N]1(CC(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(N)=O)CC[N]34CC5=[N](C=CN5C)[Mn++]213[O-]C1=CC=CC=C1C4
C39H64MnN19O5
null
null
null
null
null
null
InChI=1S/C22H27IN2O4S/c1-7-8-14-12-22(3,4)16-10-9-13(2)11-15(16)17(14)18-19(29-30(6,27)28)20(23)24-25(5)21(18)26/h9-11H,7-8,12H2,1-6H3
BBYJCJZTCANSQE-UHFFFAOYSA-N
CCCC1=C(C2=CC(C)=CC=C2C(C)(C)C1)C1=C(O[S](C)(=O)=O)C(I)=NN(C)C1=O
C22H27IN2O4S
null
null
3-iodo-1-methyl-6-oxo-5-(4,4,7-trimethyl-2-propyl-3,4-dihydronaphthalen-1-yl)-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C65H38N4O2/c1-3-15-40(16-4-1)62-51-34-36-57-61(50-21-7-10-26-56(50)69(57)43-17-5-2-6-18-43)60(51)52-37-42(33-35-53(52)66-62)39-29-31-41(32-30-39)65-67-54(48-24-13-22-46-44-19-8-11-27-58(44)70-63(46)48)38-55(68-65)49-25-14-23-47-45-20-9-12-28-59(45)71-64(47)49/h1-38H
BBYJINDJXCJTPR-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C4=CC=C(C=C4)C5=NC(=CC(=N5)C6=CC=CC7=C6OC8=CC=CC=C78)C9=CC=CC1=C9OC3=CC=CC=C13)C1=C2C=CC2=C1C1=CC=CC=C1N2C1=CC=CC=C1
C65H38N4O2
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C4=CC=C(C=C4)C5=NC(=CC(=N5)C6=CC=CC7=C6OC8=CC=CC=C78)C9=CC=CC1=C9OC3=CC=CC=C13)C1=C2C=CC2=C1C1=CC=CC=C1N2C1=CC=CC=C1
19-[4-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
2-(4-{6,9-diphenyl-9H-quinolino[3,4-c]carbazol-2-yl}phenyl)-4,6-bis({8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl})pyrimidine
null
null
null
InChI=1S/C19H17Br2ClN2OS/c1-11(2)6-7-26-19-23-17-15(8-12(20)9-16(17)21)18(25)24(19)14-5-3-4-13(22)10-14/h3-5,8-11H,6-7H2,1-2H3
BBYLGXIHQIPLIJ-UHFFFAOYSA-N
CC(C)CCSC1=NC2=C(Br)C=C(Br)C=C2C(=O)N1C1=CC(Cl)=CC=C1
C19H17Br2ClN2OS
null
null
6,8-dibromo-3-(3-chlorophenyl)-2-[(3-methylbutyl)sulfanyl]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C30H30ClF3N2O3/c1-27(2)14-6-7-15-36(27)25-23(18-8-4-3-5-9-18)29(19-10-12-20(13-11-19)30(32,33)34)28(38,26(25)37)24-21(31)16-35-17-22(24)39-29/h3-5,8-13,16-17,23,25-26,37-38H,6-7,14-15H2,1-2H3/t23-,25-,26-,28+,29+/m1/s1
BBYNNYPBCIRSLP-DJWWYRGHSA-N
CC1(C)CCCCN1[C@H]1[C@@H](O)[C@@]2(O)C3=C(Cl)C=NC=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F
C30H30ClF3N2O3
null
null
(2S,3R,4R,5R,6R)-12-chloro-4-(2,2-dimethylpiperidin-1-yl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C14H23ClN3O5PS/c1-3-22-24(19,23-4-2)12-25(20,21)18-9-7-17(8-10-18)14-6-5-13(15)11-16-14/h5-6,11H,3-4,7-10,12H2,1-2H3
BBYYYMSTCIURQV-UHFFFAOYSA-N
CCO[P](=O)(C[S](=O)(=O)N1CCN(CC1)C1=CC=C(Cl)C=N1)OCC
C14H23ClN3O5PS
CCOP(=O)(CS(=O)(=O)N1CCN(CC1)C1=CC=C(Cl)C=N1)OCC
1-(5-chloropyridin-2-yl)-4-(diethoxyphosphorylmethylsulfonyl)piperazine
diethyl ({[4-(5-chloropyridin-2-yl)piperazin-1-yl]sulfonyl}methyl)phosphonate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0004482","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0001169","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:000...
{"no":1,"wo":1,"cn":1,"ca":1,"us":1}
null
InChI=1S/C12H9N3O2S2/c16-10-7(5-13-11(17)15-10)6-18-12-14-8-3-1-2-4-9(8)19-12/h1-5H,6H2,(H2,13,15,16,17)
BBZBOIZCGYMCPG-UHFFFAOYSA-N
O=C1NC=C(CSC2=NC3=CC=CC=C3S2)C(=O)N1
C12H9N3O2S2
null
null
5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C15H22/c1-12-7-5-8-13(11-12)15(4)10-6-9-14(15,2)3/h5,7-8,11H,6,9-10H2,1-4H3/t15-/m0/s1/i13+1
BBZBREYBGRYINI-WWHHSAOOSA-N
CC1=CC=C[13C](=C1)[C@]1(C)CCCC1(C)C
C15H22
CC1=CC=C[13C](=C1)C1(C)CCCC1(C)C
null
1-methyl-3-[(1R)-1,2,2-trimethylcyclopentyl](3-¹³C)benzene
null
null
null
InChI=1S/C32H34ClN3O3S/c1-39-27-5-2-4-26(20-27)34-32(38)35-29-12-9-24(31-6-3-17-40-31)19-28(29)30(37)21-36-15-13-23(14-16-36)18-22-7-10-25(33)11-8-22/h2-12,17,19-20,23,30,37H,13-16,18,21H2,1H3,(H2,34,35,38)
BBZIBLSMHLZFGX-UHFFFAOYSA-N
COC1=CC=CC(NC(=O)NC2=C(C=C(C=C2)C2=CC=CS2)C(O)CN2CCC(CC3=CC=C(Cl)C=C3)CC2)=C1
C32H34ClN3O3S
null
null
1-[2-(2-{4-[(4-chlorophenyl)methyl]piperidin-1-yl}-1-hydroxyethyl)-4-(thiophen-2-yl)phenyl]-3-(3-methoxyphenyl)urea
null
null
null
InChI=1S/C30H39NO4S/c1-2-3-19-35-30(34)13-8-20-36-21-18-31-27(15-17-29(31)33)14-16-28(32)23-24-9-7-12-26(22-24)25-10-5-4-6-11-25/h4-7,9-12,14,16,22,27-28,32H,2-3,8,13,15,17-21,23H2,1H3/b16-14+/t27-,28+/m0/s1
BBZKYGIVGAIPEM-HUHIARPFSA-N
CCCCOC(=O)CCCSCCN1[C@H](CCC1=O)\C=C\[C@@H](O)CC1=CC=CC(=C1)C1=CC=CC=C1
C30H39NO4S
null
null
butyl 4-({2-[(2R)-2-[(1E,3S)-4-{[1,1'-biphenyl]-3-yl}-3-hydroxybut-1-en-1-yl]-5-oxopyrrolidin-1-yl]ethyl}sulfanyl)butanoate
null
null
null
InChI=1S/C40H41N7O2/c1-28-19-21-32(22-20-28)47-36(25-35(46-47)40(2,3)4)44-39(48)43-26-31-17-11-12-18-34(31)49-37-23-24-41-38(45-37)42-27-33(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-25,33H,26-27H2,1-4H3,(H,41,42,45)(H2,43,44,48)
BBZLAHKBTCEQDT-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NCC1=C(OC2=NC(NCC(C3=CC=CC=C3)C3=CC=CC=C3)=NC=C2)C=CC=C1)C(C)(C)C
C40H41N7O2
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NCC1=C(OC2=NC(NCC(C3=CC=CC=C3)C3=CC=CC=C3)=NC=C2)C=CC=C1)C(C)(C)C
null
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{[2-({2-[(2,2-diphenylethyl)amino]pyrimidin-4-yl}oxy)phenyl]methyl}urea
null
null
null
InChI=1S/C43H30F2N6/c1-43(2)39-27-30(8-7-29-9-16-33(17-10-29)50(41-5-3-25-46-48-41)34-18-12-31(44)13-19-34)11-23-37(39)38-24-22-36(28-40(38)43)51(42-6-4-26-47-49-42)35-20-14-32(45)15-21-35/h3-6,9-28H,1-2H3
BBZLWDWPLJJAQE-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)N(C1=CC=C(F)C=C1)C1=CC=CN=N1)C#CC1=CC=C(C=C1)N(C1=CC=C(F)C=C1)C1=CC=CN=N1
C43H30F2N6
CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)N(C1=CC=C(F)C=C1)C1=CC=CN=N1)C#CC1=CC=C(C=C1)N(C1=CC=C(F)C=C1)C1=CC=CN=N1
null
N-(4-fluorophenyl)-N-[7-(2-{4-[(4-fluorophenyl)(pyridazin-3-yl)amino]phenyl}ethynyl)-9,9-dimethyl-9H-fluoren-2-yl]pyridazin-3-amine
null
null
null
InChI=1S/C27H22FN7O2S/c1-37-18-5-7-22-20(14-18)24(35(34-22)17-4-2-15-8-9-30-25(29)19(15)13-17)26(36)33-23-6-3-16(12-21(23)28)32-27-31-10-11-38-27/h2-9,12-14H,10-11H2,1H3,(H2,29,30)(H,31,32)(H,33,36)
BBZMULYUMZKQGJ-UHFFFAOYSA-N
COC1=CC2=C(N(N=C2C=C1)C1=CC2=C(C=CN=C2N)C=C1)C(=O)NC1=C(F)C=C(NC2=NCCS2)C=C1
C27H22FN7O2S
null
null
2-(1-aminoisoquinolin-7-yl)-N-{4-[(4,5-dihydro-1,3-thiazol-2-yl)amino]-2-fluorophenyl}-5-methoxy-2H-indazole-3-carboxamide
null
null
null
InChI=1S/C25H26N4O4/c1-17-9-7-12-20(23(17)29-24(31-4)26-28(3)25(29)30)16-33-27-18(2)15-32-22-14-8-11-19-10-5-6-13-21(19)22/h5-14H,15-16H2,1-4H3
BBZNHTRWASMGAX-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1C1=C(CON=C(C)COC2=CC=CC3=C2C=CC=C3)C=CC=C1C
C25H26N4O4
null
null
3-methoxy-1-methyl-4-{2-methyl-6-[({[1-(naphthalen-1-yloxy)propan-2-ylidene]amino}oxy)methyl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C26H39NO3/c1-5-8-9-10-11-12-13-14-15-16-17-22-23(6-2)27-20(4)24(21-18-19-21)25(22)30-26(28)29-7-3/h21H,5-13,16-19H2,1-4H3
BBZPBHJXAYMAEA-UHFFFAOYSA-N
CCCCCCCCC#CCCC1=C(OC(=O)OCC)C(C2CC2)=C(C)N=C1CC
C26H39NO3
null
null
3-cyclopropyl-5-(dodec-3-yn-1-yl)-6-ethyl-2-methylpyridin-4-yl ethyl carbonate
null
null
null
InChI=1S/C21H31N7O10S/c1-24(2)27(5)17(29)19(37-18(30)15-6-8-16(9-7-15)39(22,34)35)38-21(31)26(4)20(23-28(32)33)25(3)12-14-10-11-36-13-14/h6-9,14,19H,10-13H2,1-5H3,(H2,22,34,35)/b23-20+
BBZPPRGXBYSVHE-BSYVCWPDSA-N
CN(C)N(C)C(=O)C(OC(=O)N(C)C(=N\[N](=O)=O)\N(C)CC1CCOC1)OC(=O)C1=CC=C(C=C1)[S](N)(=O)=O
C21H31N7O10S
null
null
({methyl[(E)-N-methyl-N'-nitro-N-[(oxolan-3-yl)methyl]carbamimidoyl]carbamoyl}oxy)(N,N',N'-trimethylhydrazinecarbonyl)methyl 4-sulfamoylbenzoate
null
null
null
InChI=1S/C17H11ClF5N5O5S/c1-3-26(14(30)17(21,22)23)16(32)34-13-7(6-24)4-8(18)12(28(13)33)27-10(29)5-9(11(19)20)25(2)15(27)31/h4-5,11H,3H2,1-2H3
BBZQIZHJROLUPE-UHFFFAOYSA-N
CCN(C(=O)SC1=[N](=O)C(N2C(=O)C=C(C(F)F)N(C)C2=O)=C(Cl)C=C1C#N)C(=O)C(F)(F)F
C17H11ClF5N5O5S
CCN(C(=O)SC1=N(=O)C(N2C(=O)C=C(C(F)F)N(C)C2=O)=C(Cl)C=C1C#N)C(=O)C(F)(F)F
null
1-({5-chloro-3-cyano-6-[4-(difluoromethyl)-3-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-1-oxo-1λ⁵-pyridin-2-yl}sulfanyl)-N-ethyl-N-(2,2,2-trifluoroacetyl)formamide
null
null
null
InChI=1S/C19H12BrClF3N3O4/c1-9-17(20)10(2)26(25-9)18(28)13-8-12(4-5-15(13)27(29)30)31-16-6-3-11(7-14(16)21)19(22,23)24/h3-8H,1-2H3
BBZQRKOMXIYFNU-UHFFFAOYSA-N
CC1=NN(C(=O)C2=C(C=CC(OC3=C(Cl)C=C(C=C3)C(F)(F)F)=C2)[N](=O)=O)C(C)=C1Br
C19H12BrClF3N3O4
null
null
4-bromo-1-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl}-3,5-dimethyl-1H-pyrazole
null
null
null
InChI=1S/C12H9ClN2O/c13-9-7-11(12-14-5-6-16-12)15-10-4-2-1-3-8(9)10/h1-4,7H,5-6H2
BBZSKYFYEWCIRM-UHFFFAOYSA-N
ClC1=CC(=NC2=C1C=CC=C2)C1=NCCO1
C12H9ClN2O
null
null
4-chloro-2-(4,5-dihydro-1,3-oxazol-2-yl)quinoline
null
null
null
InChI=1S/C21H14BrN3O3/c1-3-14-8-9-15-6-4-7-16(17(15)12-14)18-19(28-13(2)26)20(22)24-25(21(18)27)11-5-10-23/h1,4,6-9,12H,5,11H2,2H3
BBZSQDTULIZYQH-UHFFFAOYSA-N
CC(=O)OC1=C(C(=O)N(CCC#N)N=C1Br)C1=CC=CC2=C1C=C(C=C2)C#C
C21H14BrN3O3
null
null
3-bromo-1-(2-cyanoethyl)-5-(7-ethynylnaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C22H18F5N5O4S/c1-11-9-13(18-19(35-20(23)24)28-12(2)37-18)7-8-16(11)34-10-14-15(32-21(33)31(3)29-30-32)5-4-6-17(14)36-22(25,26)27/h4-9,20H,10H2,1-3H3
BBZSWTPZCSRUGB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=C(OC(F)F)N=C(C)S2)C(OC(F)(F)F)=CC=C1
C22H18F5N5O4S
null
null
1-[2-({4-[4-(difluoromethoxy)-2-methyl-1,3-thiazol-5-yl]-2-methylphenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C52H73N9O13/c1-8-29(4)43-52(73)74-30(5)44(58-45(66)35(20-22-41(53)64)54-47(68)38-15-12-24-60(38)31(6)62)49(70)56-37(25-28(2)3)46(67)55-36-21-23-42(65)61(50(36)71)40(27-32-13-10-9-11-14-32)51(72)59(7)39(48(69)57-43)26-33-16-18-34(63)19-17-33/h9-11,13-14,16-19,28-30,35-40,42-44,63,65H,8,12,15,20-27H2,1-7H3,(H2,5...
BBZTYFBGJBQEMN-CTNYBTECSA-N
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)C)C
C52H73N9O13
CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5C(=O)C)C
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
null
{"alternativeParents":["CHEMONTID:0004315","CHEMONTID:0001900","CHEMONTID:0000064","CHEMONTID:0004322","CHEMONTID:0000394","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0000164","CHEMONTID:0001581","CHEMONTID:0004646","CHEMONTID:0001096","CHEMONTID:0002279","CHEMONTID:000166...
null
null
InChI=1S/C34H27BO2/c1-33(2)28-14-5-7-16-30(28)34(31-17-8-6-15-29(31)33)27-13-4-3-12-25(27)26-19-18-23(21-32(26)34)22-10-9-11-24(20-22)35(36)37/h3-21,36-37H,1-2H3
BBZVNIKCKCQIHP-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2(C3=CC=CC=C3C3=CC=C(C=C23)C2=CC(=CC=C2)B(O)O)C2=CC=CC=C12
C34H27BO2
null
null
(3-{10,10-dimethyl-10H-spiro[anthracene-9,9'-fluoren]-2'-yl}phenyl)boronic acid
null
null
null
InChI=1S/C38H29NO22/c1-9(6-39)7-57-38-33-32-31(59-35(53)11-3-15(41)25(46)29(50)21(11)22-13(37(55)61-33)5-17(43)26(47)30(22)51)18(58-38)8-56-34(52)10-2-14(40)23(44)27(48)19(10)20-12(36(54)60-32)4-16(42)24(45)28(20)49/h2-5,9,18,31-33,38,40-51H,7-8H2,1H3
BBZXYRNTRDAICM-UHFFFAOYSA-N
CC(COC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC3C2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC13)C#N
C38H29NO22
CC(COC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC3C2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC13)C#N
null
3-({9,10,11,14,15,16,27,28,29,32,33,34-dodecahydroxy-6,19,24,37-tetraoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaen-3-yl}oxy)-2-methylpropanenitrile
null
null
null
InChI=1S/C17H14F3N5/c1-8-4-12-13(5-8)24(12)16-14(10-6-9(18)2-3-11(10)19)15(20)23-17-21-7-22-25(16)17/h2-3,6-8,12-13H,4-5H2,1H3
BBZYGIYCURINSQ-UHFFFAOYSA-N
CC1CC2C(C1)N2C1=C(C(F)=NC2=NC=NN12)C1=C(F)C=CC(F)=C1
C17H14F3N5
null
null
6-[6-(2,5-difluorophenyl)-5-fluoro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methyl-6-azabicyclo[3.1.0]hexane
null
null
null
InChI=1S/C14H25BO4/c1-12(2)13(3,4)19-15(18-12)8-7-11-9-16-14(5,6)17-10-11/h7-8,11H,9-10H2,1-6H3
BBZYIRWNNKSCDB-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C=CC1COC(C)(C)OC1
C14H25BO4
null
null
2-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C24H22ClF2N7O2S/c1-5-13-7-6-8-18(34-24(35)33(3)30-31-34)17(13)12-37-20-10-15(23(26)27)14(9-19(20)36-4)21-16(11-28)22(25)32(2)29-21/h6-10,23H,5,12H2,1-4H3
BBZZAWBXOMFRTA-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(C(F)F)=C(C=C1OC)C1=NN(C)C(Cl)=C1C#N
C24H22ClF2N7O2S
null
null
5-chloro-3-[2-(difluoromethyl)-4-({[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)-5-methoxyphenyl]-1-methyl-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C24H23F6NOS2/c1-15(16-6-3-7-16)34-21(31-17-8-4-9-18(14-17)32-2)12-13-33-22-19(23(25,26)27)10-5-11-20(22)24(28,29)30/h4-5,8-16H,3,6-7H2,1-2H3/b13-12+,31-21?
BCAAQCRLPYKNTN-LOHVXXHDSA-N
COC1=CC=CC(=C1)N=C(SC(C)C1CCC1)\C=C\SC1=C(C=CC=C1C(F)(F)F)C(F)(F)F
C24H23F6NOS2
null
null
(2E)-3-{[2,6-bis(trifluoromethyl)phenyl]sulfanyl}-1-[(1-cyclobutylethyl)sulfanyl]-N-(3-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C20H22N2O3/c1-20(2,3)22-11-13(25-19(22)23)12-24-17-10-6-9-16-18(17)14-7-4-5-8-15(14)21-16/h4-10,13,21H,11-12H2,1-3H3/t13-/m0/s1
BCABVKKFGYTIER-ZDUSSCGKSA-N
CC(C)(C)N1C[C@@H](COC2=C3C(NC4=CC=CC=C34)=CC=C2)OC1=O
C20H22N2O3
CC(C)(C)N1CC(COC2=C3C(NC4=CC=CC=C34)=CC=C2)OC1=O
null
(5S)-3-tert-butyl-5-[(9H-carbazol-4-yloxy)methyl]-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C15H11ClF3N3O7/c1-2-27-10(23)5-28-9-4-7(17)6(3-8(9)22(25)26)12-11(14(20)24)13(29-21-12)15(16,18)19/h3-4H,2,5H2,1H3,(H2,20,24)
BCADCQJHROCKIX-UHFFFAOYSA-N
CCOC(=O)COC1=C(C=C(C2=NOC(=C2C(N)=O)C(F)(F)Cl)C(F)=C1)[N](=O)=O
C15H11ClF3N3O7
CCOC(=O)COC1=C(C=C(C2=NOC(=C2C(N)=O)C(F)(F)Cl)C(F)=C1)N(=O)=O
null
ethyl 2-{4-[4-carbamoyl-5-(chlorodifluoromethyl)-1,2-oxazol-3-yl]-5-fluoro-2-nitrophenoxy}acetate
null
null
null
InChI=1S/C38H58N12O16/c1-16(2)30(50-36(63)25(15-52)48-31(58)19(39)7-9-26(40)54)37(64)46-21(11-17-3-5-18(53)6-4-17)33(60)45-22(12-28(42)56)34(61)49-24(14-51)35(62)44-20(8-10-27(41)55)32(59)47-23(38(65)66)13-29(43)57/h3-6,16,19-25,30,51-53H,7-15,39H2,1-2H3,(H2,40,54)(H2,41,55)(H2,42,56)(H2,43,57)(H,44,62)(H,45,60)(H,46,6...
BCAILFLAMMJOSP-XZZRFHDESA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
C38H58N12O16
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C37H56N2O2S/c1-32(2)17-19-37(30(40)41)20-18-35(6)24(25(37)21-32)13-14-28-34(5)22-26-29(33(3,4)27(34)15-16-36(28,35)7)39-31(42-26)38-23-11-9-8-10-12-23/h13,23,25,27-28H,8-12,14-22H2,1-7H3,(H,38,39)(H,40,41)/t25-,27-,28+,34-,35+,36+,37-/m0/s1
BCANGKZMNVROGQ-XGTRXNSCSA-N
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC4=C(N=C(NC5CCCCC5)S4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
C37H56N2O2S
null
null
(4aS,6aS,6bR,8aR,13aR,13bR,15bS)-11-(cyclohexylamino)-2,2,6a,6b,9,9,13a-heptamethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,6bH,7H,8H,8aH,9H,13H,13aH,13bH,14H,15bH-piceno[3,2-d][1,3]thiazole-4a-carboxylic acid
null
null
null
InChI=1S/C28H29N7O3S.C2HF3O2/c1-4-35-19(2)24(16-31-35)26-32-25-27(33(26)3)29-18-30-28(25)38-22-14-15-34(17-22)39(36,37)23-12-10-21(11-13-23)20-8-6-5-7-9-20;3-2(4,5)1(6)7/h5-13,16,18,22H,4,14-15,17H2,1-3H3;(H,6,7)/t22-;/m0./s1
BCAPXGKJILOVSJ-FTBISJDPSA-N
OC(=O)C(F)(F)F.CCN1N=CC(=C1C)C1=NC2=C(O[C@H]3CCN(C3)[S](=O)(=O)C3=CC=C(C=C3)C3=CC=CC=C3)N=CN=C2N1C
C30H30F3N7O5S
null
null
6-{[(3S)-1-{[1,1'-biphenyl]-4-sulfonyl}pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine; trifluoroacetic acid
null
null
null
InChI=1S/C20H14ClF2N3O4S/c21-12-8-14(23)17(26-18(28)15-7-11(27)5-6-25(15)20(26)30)24-16(12)19(29)31-9-10-3-1-2-4-13(10)22/h1-4,8,15H,5-7,9H2
BCAQHEMXBNREFK-UHFFFAOYSA-N
FC1=C(CSC(=O)C2=NC(N3C(=O)C4CC(=O)CCN4C3=O)=C(F)C=C2Cl)C=CC=C1
C20H14ClF2N3O4S
null
null
2-[5-chloro-3-fluoro-6-({[(2-fluorophenyl)methyl]sulfanyl}carbonyl)pyridin-2-yl]-octahydroimidazo[1,5-a]pyridine-1,3,7-trione
null
null
null
InChI=1S/C16H15ClF5N3O3S/c1-4-27-15(26)6(2)29-13-7(17)5-8(18)10(23-13)11-9(12(19)20)14(25(3)24-11)28-16(21)22/h5-6,12,16H,4H2,1-3H3
BCAQWLFLDNKCCQ-UHFFFAOYSA-N
CCOC(=O)C(C)SC1=NC(C2=NN(C)C(OC(F)F)=C2C(F)F)=C(F)C=C1Cl
C16H15ClF5N3O3S
null
null
ethyl 2-({3-chloro-6-[5-(difluoromethoxy)-4-(difluoromethyl)-1-methyl-1H-pyrazol-3-yl]-5-fluoropyridin-2-yl}sulfanyl)propanoate
null
null
null
InChI=1S/C40H22O/c1-2-7-23(8-3-1)34-22-36-39(29-11-5-4-10-28(29)34)33-18-16-26(21-35(33)41-36)27-19-20-32-30-12-6-9-24-13-14-25-15-17-31(27)40(32)38(25)37(24)30/h1-22H
BCAURPGFAPUBFL-UHFFFAOYSA-N
O1C2=CC(=CC=C2C2=C1C=C(C1=CC=CC=C1)C1=CC=CC=C21)C1=CC=C2C3=CC=CC4=C3C3=C2C1=CC=C3C=C4
C40H22O
O1C2=CC(=CC=C2C2=C1C=C(C1=CC=CC=C1)C1=CC=CC=C21)C1=CC=C2C3=CC=CC4=C3C3=C2C1=CC=C3C=C4
null
14-{pentacyclo[8.8.0.0²,⁷.0³,¹⁷.0¹³,¹⁸]octadeca-1,3,5,7,9,11,13(18),14,16-nonaen-6-yl}-8-phenyl-11-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaene
null
null
null
InChI=1S/2C25H23N2.C17H21N2.Ir/c2*1-16-22-25-13-5-4-12-24(25,14-7-15-25)20-11-6-10-18-17-8-2-3-9-19(17)23(26-16)27(22)21(18)20;1-11-12(2)18-19-14-10-8-7-9-13(14)16(3,4)17(5,6)15(11)19;/h2*2-3,6,8,10-11H,4-5,7,12-15H2,1H3;7-9H,1-6H3;/q3*-1;+3/i2*1D3;;
BCAVMEBTKUODQP-NAXAOJHISA-N
[2H]C([2H])([2H])C1=C2N3C4=[N]1[Ir+3]15([C-]6=CC=CC7=C6N6C(=C(C)C(C)=[N]16)C(C)(C)C7(C)C)([C-]1=CC=CC(=C41)C1=CC=CC(=C31)C13CCCC21CCCC3)[C-]1=CC=CC2=C1C1=[N]5C(=C3N1C1=C(C=CC=C21)C12CCCC31CCCC2)C([2H])([2H])[2H]
C67H67IrN6
null
null
null
null
null
null
InChI=1S/C22H27N3O5S2/c1-14(26)25-10-9-15(13-25)11-19(21(27)24-22-23-12-20(30-2)31-22)16-3-5-17(6-4-16)32(28,29)18-7-8-18/h3-6,12,15,18-19H,7-11,13H2,1-2H3,(H,23,24,27)/t15-,19-/m1/s1
BCAVUFIYWHTTSK-DNVCBOLYSA-N
COC1=CN=C(NC(=O)[C@H](C[C@H]2CCN(C2)C(C)=O)C2=CC=C(C=C2)[S](=O)(=O)C2CC2)S1
C22H27N3O5S2
COC1=CN=C(NC(=O)C(CC2CCN(C2)C(C)=O)C2=CC=C(C=C2)S(=O)(=O)C2CC2)S1
(2R)-3-[(3S)-1-acetylpyrrolidin-3-yl]-2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-1,3-thiazol-2-yl)propanamide
(2R)-3-[(3S)-1-acetylpyrrolidin-3-yl]-2-[4-(cyclopropanesulfonyl)phenyl]-N-(5-methoxy-1,3-thiazol-2-yl)propanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0003282","CHEMONTID:0003023","CHEMONTID:0000128","CHEMONTID:0002635","CHEMONTID:0000331","CHEMONTID:0001664","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000...
{"cn":1,"ep":1,"us":2}
null
InChI=1S/C9H12N2O5/c1-5-2-11(9(14)10-8(5)13)6-4-15-7(3-12)16-6/h2,6-7,12H,3-4H2,1H3,(H,10,13,14)/t6-,7+/m0/s1
BCAWWPAPHSAUQZ-NKWVEPMBSA-N
CC1=CN(C(=O)NC1=O)[C@@H]2CO[C@H](O2)CO
C9H12N2O5
CC1=CN(C(=O)NC1=O)C2COC(O2)CO
1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methylpyrimidine-2,4-dione
1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001316","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
{"de":1,"ep":5,"us":1}
null
InChI=1S/C36H59N9O13S/c1-17(2)26(41-29(50)20-8-5-11-37-20)35(56)45-13-6-9-23(45)31(52)38-14-25(49)39-21(15-46)30(51)42-27(18(3)47)33(54)40-22(16-59)34(55)44-12-7-10-24(44)32(53)43-28(19(4)48)36(57)58/h17-24,26-28,37,46-48,59H,5-16H2,1-4H3,(H,38,52)(H,39,49)(H,40,54)(H,41,50)(H,42,51)(H,43,53)(H,57,58)/t18-,19-,20+,21+,...
BCBCZAXXQGNFOG-UPBFKDOESA-N
CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C36H59N9O13S
null
null
(2S,3R)-3-hydroxy-2-{[(2S)-1-[(2R)-2-[(2S,3R)-3-hydroxy-2-[(2S)-3-hydroxy-2-(2-{[(2S)-1-[(2S)-3-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanoyl]pyrrolidin-2-yl]formamido}acetamido)propanamido]butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}butanoic acid
null
null
null
InChI=1S/C18H13ClF3N5O3/c1-2-27-14(24-25-17(27)29)9-26-4-3-13(18(20,21)22)15(16(26)28)30-12-6-10(8-23)5-11(19)7-12/h3-7H,2,9H2,1H3,(H,25,29)
BCBIEAXQSBBINU-UHFFFAOYSA-N
CCN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F
C18H13ClF3N5O3
CCn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
3-chloro-5-[1-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile
3-chloro-5-({1-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001530","CHEMONTID:0001160","CHEMONTID:0001099","CHEMONTID:0000367","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001027","CHEMONTID:000...
{"jp":4,"cn":1,"ep":2,"us":3}
null
InChI=1S/C13H17NO3/c15-9-12-11-7-14(8-13(16-11)17-12)6-10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12-,13-/m0/s1
BCBMIUYLZAHDEW-PSENVYOBSA-N
[H][C@]12CN(CC3=CC=CC=C3)C[C@]([H])(O1)[C@H](CO)O2
C13H17NO3
[H]C12CN(CC3=CC=CC=C3)CC([H])(O1)C(CO)O2
[(1S,5S,7S)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol
[(1S,5S,7S)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol
{"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0001339","CHEMONTID:0000392","CHEMONTID:0001316","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000185","intermediateNodes":[...
null
null
InChI=1S/C20H17F4N3O3/c1-10-3-2-4-12(7-10)26-27-18(29)16-13(9-25-17(16)28)11-5-6-14-15(8-11)30-20(23,24)19(14,21)22/h2-8,13,16,26H,9H2,1H3,(H,25,28)(H,27,29)
BCBNATPBRNJQTR-UHFFFAOYSA-N
CC1=CC=CC(NNC(=O)C2C(CNC2=O)C2=CC=C3C(OC(F)(F)C3(F)F)=C2)=C1
C20H17F4N3O3
null
null
N'-(3-methylphenyl)-2-oxo-4-(2,2,3,3-tetrafluoro-2,3-dihydro-1-benzofuran-6-yl)pyrrolidine-3-carbohydrazide
null
null
null
InChI=1S/C23H37NO4Si/c1-15(2)14-18(24-22(26)28-23(4,5)6)19-20(16(3)21(25)27-19)29(7,8)17-12-10-9-11-13-17/h9-13,15-16,18-20H,14H2,1-8H3,(H,24,26)/t16-,18+,19-,20+/m1/s1
BCBTYXUSAIRVCC-MDNKFWRPSA-N
[H][C@@]1(OC(=O)[C@H](C)[C@@H]1[Si](C)(C)C1=CC=CC=C1)[C@H](CC(C)C)NC(=O)OC(C)(C)C
C23H37NO4Si
null
null
tert-butyl N-[(1S)-1-[(2R,3S,4S)-3-[dimethyl(phenyl)silyl]-4-methyl-5-oxooxolan-2-yl]-3-methylbutyl]carbamate
null
null
null
InChI=1S/C67H47N3/c1-8-24-48(25-9-1)49-40-42-59-63(44-49)67(61-39-23-22-38-58(61)60-45-56(41-43-62(60)67)68(50-26-10-2-11-27-50)51-28-12-3-13-29-51)64-46-57(69(52-30-14-4-15-31-52)53-32-16-5-17-33-53)47-65(66(59)64)70(54-34-18-6-19-35-54)55-36-20-7-21-37-55/h1-47H
BCBWWPCUZFVTFI-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C2C(=C1)C1=CC=CC=C1C21C2=CC(=CC=C2C2=C(C=C(C=C12)N(C1=CC=CC=C1)C1=CC=CC=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C67H47N3
null
null
N2,N2,N3',N3',N4,N4,7-heptaphenyl-9,9'-spirobi[fluorene]-2,3',4-triamine
null
null
null
InChI=1S/C161H236N40O44/c1-17-83(11)131(198-143(227)105(52-56-127(212)213)179-125(209)77-174-134(218)85(13)177-135(219)87(15)178-155(239)130(82(9)10)197-142(226)103(43-29-31-59-163)181-147(231)112(186-137(221)98(164)50-55-126(210)211)67-91-73-171-99-39-25-22-36-95(91)99)156(240)193-114(69-93-75-173-101-41-27-24-38-97(9...
BCBYGOVMXHQVCI-HCEDALEKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O...
C161H236N40O44
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]-3-met...
null
null
null
InChI=1S/4C2H3ClO2.8CH3O.4Fe/c4*3-1-2(4)5;8*1-2;;;;/h4*1H2,(H,4,5);8*1H3;;;;/q;;;;8*-1;4*+3/p-4
BCCBVNBIGGQDBJ-UHFFFAOYSA-J
C[O-]1[Fe+3]2345[O-]C(CCl)=[O]2.C[O-]3[Fe+3]1123[O-]C(CCl)=[O]1.C[O-]4[Fe+3]14([O-]C(CCl)=[O]1)([O-]5C)[O-](C)[Fe+3]1([O-]C(CCl)=[O]1)([O-]2C)([O-]3C)[O-]4C
C16H32Cl4Fe4O16
null
null
4',4'',4''',4''''-tetrakis(chloromethyl)-2,4,6,8,9,10,11,12-octamethyl-1'λ³,1''λ³,1'''λ³,1''''λ³,3'λ³,3''λ³,3'''λ³,3''''λ³-tetraspiro[2,4,6,8,9,10,11,12-octaoxa-1,3,5,7-tetraferrapentacyclo[5.1.1.1¹,³.1³,⁵.1⁵,⁷]dodecane-1,2':3,2'':5,2''':7,2''''-tetrakis([1λ³]oxa-[3λ³]oxa-[2]ferracyclobutane)]-3',3'',3''',3''''-tetraen...
null
null
null
InChI=1S/C19H17F3N6OS/c1-3-30(29)14-7-11(18(10-23)4-5-18)8-25-15(14)17(28-30)27-13-6-12(19(20,21)22)9-26-16(13)24-2/h6-9H,3-5H2,1-2H3,(H,24,26)/b27-17-/t30-/m1/s1
BCCBWQHKGLZTRW-KOBOZNMDSA-N
CC[S@]1(=O)=N\C(=N/C2=C(NC)N=CC(=C2)C(F)(F)F)C2=NC=C(C=C12)C1(CC1)C#N
C19H17F3N6OS
CCS1(=O)=NC(=NC2=C(NC)N=CC(=C2)C(F)(F)F)C2=NC=C(C=C12)C1(CC1)C#N
null
1-[(1R,3Z)-1-ethyl-3-{[2-(methylamino)-5-(trifluoromethyl)pyridin-3-yl]imino}-1-oxo-3H-1λ⁶-[1,2]thiazolo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C21H18BrF3N2O5/c1-4-9-27-19(28)16(17(18(22)26-27)32-20(29)31-3)15-13-10-12(21(23,24)25)7-5-11(13)6-8-14(15)30-2/h5-8,10H,4,9H2,1-3H3
BCCCKMNYFCAEQU-UHFFFAOYSA-N
CCCN1N=C(Br)C(OC(=O)OC)=C(C1=O)C1=C(OC)C=CC2=C1C=C(C=C2)C(F)(F)F
C21H18BrF3N2O5
null
null
3-bromo-5-[2-methoxy-7-(trifluoromethyl)naphthalen-1-yl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C19H17F3N8O2/c1-11-8-14(23)17(24-9-11)29-7-6-16(25-29)32-10-12-13(19(20,21)22)4-3-5-15(12)30-18(31)28(2)26-27-30/h3-9H,10,23H2,1-2H3
BCCFGPJBOLAHQE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(N)C=C(C)C=N2)C(=CC=C1)C(F)(F)F
C19H17F3N8O2
null
null
1-[2-({[1-(3-amino-5-methylpyridin-2-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H21NO2/c1-18(2,3)21-17(20)19-13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,19,20)
BCCIQUYKSACFJY-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C2=CC=CC=C2
C18H21NO2
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C2=CC=CC=C2
tert-butyl N-[(4-phenylphenyl)methyl]carbamate
tert-butyl N-({[1,1'-biphenyl]-4-yl}methyl)carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Biphenyl","Carbamic acid ester","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Orga...
{"in":1,"jp":2,"wo":18,"cn":3,"ep":35,"ca":11,"us":63}
null
InChI=1S/C27H31N5O3S/c33-24-19-10-11-22(31-14-16-35-17-15-31)30-25(19)32-20-8-4-5-9-21(20)36-27(32)23(24)26(34)29-13-12-28-18-6-2-1-3-7-18/h4-5,8-11,18,28H,1-3,6-7,12-17H2,(H,29,34)
BCCPMGUSVKEOJS-UHFFFAOYSA-N
O=C(NCCNC1CCCCC1)C1=C2SC3=CC=CC=C3N2C2=NC(=CC=C2C1=O)N1CCOCC1
C27H31N5O3S
C1CCC(CC1)NCCNC(=O)C2=C3N(C4=CC=CC=C4S3)C5=C(C2=O)C=CC(=N5)N6CCOCC6
N-[2-(cyclohexylamino)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
N-[2-(cyclohexylamino)ethyl]-4-(morpholin-4-yl)-8-oxo-11-thia-1,3-diazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
null
{"wo":1,"us":4}
null
InChI=1S/C44H69N3O13S/c1-9-11-25(2)40-28(5)16-17-43(60-40)23-33-21-32(59-43)15-14-27(4)39(58-36-22-35(54-8)37(30(7)56-36)46-47-61(52,53)45-18-19-48)26(3)12-10-13-31-24-55-41-38(49)29(6)20-34(42(50)57-33)44(31,41)51/h10,12-14,20,25-26,28,30,32-36,38-41,45,47-49,51H,9,11,15-19,21-24H2,1-8H3/b12-10+,27-14+,31-13+,46-37-/t...
BCCQSSFHWSRPTI-XWKCHDCJSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)\C(=N/N[S](=O)(=O)NCCO)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@H](O5)C(C)CCC)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C44H69N3O13S
null
null
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-{[(2R,4S,5Z,6S)-5-({[(2-hydroxyethyl)sulfamoyl]amino}imino)-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-6-(pentan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-...
null
null
null
InChI=1S/C18H24O5/c1-18(2)22-10-11(23-18)8-9-14-15(17(20)21-3)12-6-4-5-7-13(12)16(14)19/h9,11,15H,4-8,10H2,1-3H3/b14-9+/t11-,15-/m0/s1
BCCRDJSJKXLUIF-HAZMVSCTSA-N
COC(=O)[C@H]1C2=C(CCCC2)C(=O)\C1=C\C[C@H]1COC(C)(C)O1
C18H24O5
COC(=O)C1C2=C(CCCC2)C(=O)C1=CCC1COC(C)(C)O1
null
methyl (1S,2E)-2-{2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylidene}-3-oxo-2,3,4,5,6,7-hexahydro-1H-indene-1-carboxylate
null
null
null
InChI=1S/C18H14Cl3N3O4/c1-2-28-17(25)6-11(12-5-10(19)3-4-15(12)20)13(7-22)14-8-23-9-16(18(14)21)24(26)27/h3-5,8-9,11,13H,2,6H2,1H3/t11-,13-/m1/s1
BCCROZHZTSFTBI-BJBPJPDTSA-N
CCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(=C1Cl)[N](=O)=O)C1=C(Cl)C=CC(Cl)=C1
C18H14Cl3N3O4
null
null
ethyl (3S,4R)-4-(4-chloro-5-nitropyridin-3-yl)-4-cyano-3-(2,5-dichlorophenyl)butanoate
null
null
null
InChI=1S/C66H47N3/c1-66(2,3)51-34-36-52(37-35-51)69(58-38-33-49-32-31-48-19-13-39-67-64(48)65(49)68-58)53-40-50-18-12-22-56-59(50)57(41-53)63-61(47-29-25-45(26-30-47)43-16-8-5-9-17-43)55-21-11-10-20-54(55)60(62(56)63)46-27-23-44(24-28-46)42-14-6-4-7-15-42/h4-41H,1-3H3
BCCRXFVAORDFAX-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N(C1=CC2=C3C(=CC=CC3=C1)C1=C(C3=CC=C(C=C3)C3=CC=CC=C3)C3=CC=CC=C3C(=C21)C1=CC=C(C=C1)C1=CC=CC=C1)C1=NC2=C3N=CC=CC3=CC=C2C=C1
C66H47N3
null
null
N-[7,12-bis({[1,1'-biphenyl]-4-yl})benzo[k]fluoranthen-2-yl]-N-(4-tert-butylphenyl)-1,10-phenanthrolin-2-amine
null
null
null
InChI=1S/C16H11N5O5/c1-23-11-7-18-12(15-19-6-10(8-22)25-15)14(13(11)24-2)26-16-20-4-9(3-17)5-21-16/h4-8H,1-2H3
BCCSNLMPYMJPEO-UHFFFAOYSA-N
COC1=C(OC)C(OC2=NC=C(C=N2)C#N)=C(N=C1)C1=NC=C(O1)C=O
C16H11N5O5
null
null
2-{[2-(5-formyl-1,3-oxazol-2-yl)-4,5-dimethoxypyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C19H18F6N8O2S2/c1-4-36-15(14-26-8-13(27-14)18(20,21)22)28-29-16(35-19(23,24)25)37-9-11-10(2)6-5-7-12(11)33-17(34)32(3)30-31-33/h5-8H,4,9H2,1-3H3,(H,26,27)
BCCWVSMYNWHYNX-UHFFFAOYSA-N
CCSC(=NN=C(OC(F)(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=NC=C(N1)C(F)(F)F
C19H18F6N8O2S2
null
null
1-(2-{[({2-[(ethylsulfanyl)[5-(trifluoromethyl)-1H-imidazol-2-yl]methylidene]hydrazin-1-ylidene}(trifluoromethoxy)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H27N3O4S/c1-18-25-16-23(5-6-24(25)26(32)35-31-18)30-27(33)28(34,22-9-13-36-14-10-22)17-19-3-2-4-21(15-19)20-7-11-29-12-8-20/h2-8,11-12,15-16,22,34H,9-10,13-14,17H2,1H3,(H,30,33)
BCCXQYZZRGUBOQ-UHFFFAOYSA-N
CC1=NOC(=O)C2=CC=C(NC(=O)C(O)(CC3=CC(=CC=C3)C3=CC=NC=C3)C3CCSCC3)C=C12
C28H27N3O4S
null
null
2-hydroxy-N-(4-methyl-1-oxo-1H-2,3-benzoxazin-6-yl)-3-[3-(pyridin-4-yl)phenyl]-2-(thian-4-yl)propanamide
null
null
null
InChI=1S/C12H15N2O2PS/c1-3-15-17(18,14-2)16-12(9-10-13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,14,18)
BCCYNLDWHHPCNI-UHFFFAOYSA-N
CCO[P](=S)(NC)OC(=CC#N)C1=CC=CC=C1
C12H15N2O2PS
null
null
3-{[ethoxy(methylamino)sulfanylidene-λ⁵-phosphanyl]oxy}-3-phenylprop-2-enenitrile
null
null
null
InChI=1S/C25H24N4O2/c1-18-22(28-26-17-21-14-8-9-15-24(21)29(30)31)16-23(19-10-4-2-5-11-19)27-25(18)20-12-6-3-7-13-20/h2-15,17-18,23,25,27H,16H2,1H3/b26-17+,28-22+/t18-,23+,25-/m1/s1
BCDBRIKLZWOIIR-ZFBPISIVSA-N
C[C@H]1[C@@H](N[C@@H](C\C1=N/N=C/C1=C(C=CC=C1)[N](=O)=O)C1=CC=CC=C1)C1=CC=CC=C1
C25H24N4O2
CC1C(NC(CC1=NN=CC1=C(C=CC=C1)N(=O)=O)C1=CC=CC=C1)C1=CC=CC=C1
null
(2R,3S,4E,6S)-3-methyl-4-[(E)-2-[(2-nitrophenyl)methylidene]hydrazin-1-ylidene]-2,6-diphenylpiperidine
null
null
null
InChI=1S/C16H18ClN3O/c1-4-16(2,3)15(21)14(20-11-18-10-19-20)9-12-5-7-13(17)8-6-12/h4-11,15,21H,1H2,2-3H3/b14-9-
BCDKSQBLIBMAOT-ZROIWOOFSA-N
CC(C)(C=C)C(O)C(=C\C1=CC=C(Cl)C=C1)\N1C=NC=N1
C16H18ClN3O
CC(C)(C=C)C(O)C(=CC1=CC=C(Cl)C=C1)N1C=NC=N1
null
(1Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)hexa-1,5-dien-3-ol
null
null
null
InChI=1S/C22H20ClF3N4O2/c1-32-16-7-3-5-14(9-16)17-10-19(22(24,25)26)30-20(28-17)11-18(29-30)21(31)27-12-13-4-2-6-15(23)8-13/h2-9,11,17,19,28H,10,12H2,1H3,(H,27,31)
BCDMDAILGCLSFS-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1CC(N2N=C(C=C2N1)C(=O)NCC1=CC(Cl)=CC=C1)C(F)(F)F
C22H20ClF3N4O2
null
null
N-[(3-chlorophenyl)methyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
null
null
null
InChI=1S/C14H25NO2/c1-13(2)10-8-11(13)14(3,16)12(9-10)15-4-6-17-7-5-15/h10-12,16H,4-9H2,1-3H3/t10-,11-,12-,14-/m0/s1
BCDMPBIHYVTOMY-MNXVOIDGSA-N
[H][C@@]12C[C@@]([H])(C1(C)C)[C@](C)(O)[C@H](C2)N1CCOCC1
C14H25NO2
[H]C12CC([H])(C1(C)C)C(C)(O)C(C2)N1CCOCC1
(1S,3S,4S,5S)-4,6,6-trimethyl-3-morpholin-4-ylbicyclo[3.1.1]heptan-4-ol
(1S,2S,3S,5S)-2,6,6-trimethyl-3-(morpholin-4-yl)bicyclo[3.1.1]heptan-2-ol
null
null
null
InChI=1S/C49H29N5O4/c1-3-32-16-20-34(21-17-32)46-50-42-12-7-5-10-40(42)48(55)53(46)36-24-28-38(29-25-36)57-44-14-9-15-45(52-44)58-39-30-26-37(27-31-39)54-47(35-22-18-33(4-2)19-23-35)51-43-13-8-6-11-41(43)49(54)56/h1-2,5-31H
BCDONQWPSCCRIT-UHFFFAOYSA-N
O=C1N(C2=CC=C(OC3=CC=CC(OC4=CC=C(C=C4)N4C(=O)C5=CC=CC=C5N=C4C4=CC=C(C=C4)C#C)=N3)C=C2)C(=NC2=CC=CC=C12)C1=CC=C(C=C1)C#C
C49H29N5O4
O=C1N(C2=CC=C(OC3=CC=CC(OC4=CC=C(C=C4)N4C(=O)C5=CC=CC=C5N=C4C4=CC=C(C=C4)C#C)=N3)C=C2)C(=NC2=CC=CC=C12)C1=CC=C(C=C1)C#C
null
2-(4-ethynylphenyl)-3-{4-[(6-{4-[2-(4-ethynylphenyl)-4-oxo-3,4-dihydroquinazolin-3-yl]phenoxy}pyridin-2-yl)oxy]phenyl}-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C26H31FN4O2/c1-28-11-8-19-4-3-5-21(14-19)23-15-20(6-7-24(23)27)16-31(22-9-12-33-13-10-22)26(32)25-17-30(2)18-29-25/h3-7,14-15,17-18,22,28H,8-13,16H2,1-2H3
BCDOQBDEYAEPIJ-UHFFFAOYSA-N
CNCCC1=CC=CC(=C1)C1=C(F)C=CC(CN(C2CCOCC2)C(=O)C2=CN(C)C=N2)=C1
C26H31FN4O2
null
null
N-({6-fluoro-3'-[2-(methylamino)ethyl]-[1,1'-biphenyl]-3-yl}methyl)-1-methyl-N-(oxan-4-yl)-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C22H14ClF5N6O3S/c1-2-38(36,37)20-18(31-16-4-3-11(10-33(16)20)15-8-13(23)5-6-29-15)34-19(35)14-7-12(9-30-17(14)32-34)21(24,25)22(26,27)28/h3-10H,2H2,1H3,(H,30,32)
BCDQRWXVPFBULG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC(Cl)=CC=N1)N1NC2=NC=C(C=C2C1=O)C(F)(F)C(F)(F)F
C22H14ClF5N6O3S
null
null
2-[6-(4-chloropyridin-2-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
null
null
null
InChI=1S/C26H18F7N3O3S/c1-3-40(38,39)23-10-15(20-6-5-19(27)13-34-20)4-7-22(23)36-14(2)35-21(12-24(36)37)16-8-17(25(28,29)30)11-18(9-16)26(31,32)33/h4-13H,3H2,1-2H3
BCDRSXGFTOVZHS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(=C1)C1=CC=C(F)C=N1)N1C(C)=NC(=CC1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C26H18F7N3O3S
null
null
6-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(ethanesulfonyl)-4-(5-fluoropyridin-2-yl)phenyl]-2-methyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C41H60O2P2/c1-30-29-31(2)43-37-26-16-28-39(45(34-21-11-5-12-22-34)35-23-13-6-14-24-35)41(37)40-36(42-30)25-15-27-38(40)44(32-17-7-3-8-18-32)33-19-9-4-10-20-33/h15-16,25-28,30-35H,3-14,17-24,29H2,1-2H3
BCDSWLFADPFTCI-UHFFFAOYSA-N
CC1CC(OC2=C(C(=CC=C2)P(C3CCCCC3)C4CCCCC4)C5=C(O1)C=CC=C5P(C6CCCCC6)C7CCCCC7)C
C41H60O2P2
CC1CC(OC2=C(C(=CC=C2)P(C3CCCCC3)C4CCCCC4)C5=C(O1)C=CC=C5P(C6CCCCC6)C7CCCCC7)C
dicyclohexyl-(17-dicyclohexylphosphanyl-9,11-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl)phosphane
dicyclohexyl[17-(dicyclohexylphosphanyl)-9,11-dimethyl-8,12-dioxatricyclo[11.4.0.0²,⁷]heptadeca-1(17),2,4,6,13,15-hexaen-3-yl]phosphane
null
null
null
InChI=1S/C43H64N14O13/c1-22(2)34(39(65)53-29(19-59)43(69)70)54-38(64)31-7-4-12-56(31)42(68)32-8-5-13-57(32)41(67)26(9-10-33(45)60)50-35(61)27(15-24-17-47-21-49-24)51-36(62)28(18-58)52-37(63)30-6-3-11-55(30)40(66)25(44)14-23-16-46-20-48-23/h16-17,20-22,25-32,34,58-59H,3-15,18-19,44H2,1-2H3,(H2,45,60)(H,46,48)(H,47,49)(H...
BCDUJFDKNPUGBH-MUPCLFNDSA-N
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CO)C(O)=O
C43H64N14O13
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C17H13ClF2N2O2/c1-24-16(23)6-12(10-3-2-4-11(18)5-10)13(7-21)14-8-22-9-15(19)17(14)20/h2-5,8-9,12-13H,6H2,1H3/t12-,13+/m1/s1
BCDVPCORJPUART-QWAQRTLVSA-N
COC(=O)C[C@@H]([C@H](C#N)C1=CN=CC(F)=C1F)C1=CC(Cl)=CC=C1
C17H13ClF2N2O2
null
null
methyl (3S,4S)-3-(3-chlorophenyl)-4-cyano-4-(4,5-difluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C23H23FN4O4S/c1-31-23(30)22-27-19(15-10-14(13-25)11-16(24)12-15)20(33-22)21(29)26-17-2-4-18(5-3-17)28-6-8-32-9-7-28/h2-5,10-12H,6-9,13,25H2,1H3,(H,26,29)
BCDWKPRROFEDMI-UHFFFAOYSA-N
COC(=O)C1=NC(=C(S1)C(=O)NC1=CC=C(C=C1)N1CCOCC1)C1=CC(CN)=CC(F)=C1
C23H23FN4O4S
COC(=O)C1=NC(=C(S1)C(=O)NC1=CC=C(C=C1)N1CCOCC1)C1=CC(CN)=CC(F)=C1
null
methyl 4-[3-(aminomethyl)-5-fluorophenyl]-5-{[4-(morpholin-4-yl)phenyl]carbamoyl}-1,3-thiazole-2-carboxylate
null
null
null
InChI=1S/C31H41FN6O6.C2HF3O2/c1-19-14-20(7-8-22(19)32)15-33-25(40)23-24(39)27(42)38-18-30(17-37-13-5-6-21(37)16-44-4)9-11-31(12-10-30,29(38)34-23)35-26(41)28(43)36(2)3;3-2(4,5)1(6)7/h7-8,14,21,39H,5-6,9-13,15-18H2,1-4H3,(H,33,40)(H,35,41);(H,6,7)/t21-,30?,31?;/m1./s1
BCDZAHFPYDNZOD-HGYDFSPASA-N
OC(=O)C(F)(F)F.COC[C@H]1CCCN1CC12CCC(CC1)(NC(=O)C(=O)N(C)C)C1=NC(C(=O)NCC3=CC(C)=C(F)C=C3)=C(O)C(=O)N1C2
C33H42F4N6O8
OC(=O)C(F)(F)F.COCC1CCCN1CC12CCC(CC1)(NC(=O)C(=O)N(C)C)C1=NC(C(=O)NCC3=CC(C)=C(F)C=C3)=C(O)C(=O)N1C2
null
N'-(4-{[(4-fluoro-3-methylphenyl)methyl]carbamoyl}-5-hydroxy-9-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-6-oxo-3,7-diazatricyclo[7.2.2.0²,⁷]trideca-2,4-dien-1-yl)-N,N-dimethylethanediamide; trifluoroacetic acid
null
null
null
InChI=1S/C38H41F2N7OS/c1-49-37-31-17-18-45(23-34(31)47(44-37)29-15-8-10-24(19-29)36-41-38(48)43-42-36)35-32(39)20-26(21-33(35)40)30-16-7-2-9-25(30)22-46(27-11-3-4-12-27)28-13-5-6-14-28/h2,7-10,15-16,19-21,27-28H,3-6,11-14,17-18,22-23H2,1H3,(H2,41,42,43,48)
BCEBEFMYSVYAOJ-UHFFFAOYSA-N
CSC1=NN(C2=C1CCN(C2)C1=C(F)C=C(C=C1F)C1=C(CN(C2CCCC2)C2CCCC2)C=CC=C1)C1=CC(=CC=C1)C1=NNC(=O)N1
C38H41F2N7OS
null
null
3-[3-(6-{2'-[(dicyclopentylamino)methyl]-3,5-difluoro-[1,1'-biphenyl]-4-yl}-3-(methylsulfanyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C27H23NO5/c1-5-15-10-14(3)11-16(6-2)21(15)23-25(29)22-20-13-19(27(4,33-20)24(22)26(23)30)17-8-7-9-18(12-17)28(31)32/h5-13,20,22,24,30H,1-2H2,3-4H3
BCEIIOKNGKZPKI-UHFFFAOYSA-N
CC1=CC(C=C)=C(C2=C(O)C3C(C4OC3(C)C(=C4)C3=CC(=CC=C3)[N](=O)=O)C2=O)C(C=C)=C1
C27H23NO5
null
null
4-(2,6-diethenyl-4-methylphenyl)-5-hydroxy-7-methyl-8-(3-nitrophenyl)-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C19H22N2O2/c1-4-13-7-9-14-12(3)6-8-15(16(14)10-13)18-17(22)11-20-21(5-2)19(18)23/h7-12,22H,4-6H2,1-3H3
BCEKRROIOANFIF-UHFFFAOYSA-N
CCN1N=CC(O)=C(C1=O)C1=CCC(C)C2=CC=C(CC)C=C12
C19H22N2O2
null
null
2-ethyl-4-(7-ethyl-4-methyl-3,4-dihydronaphthalen-1-yl)-5-hydroxy-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C25H31N3O6/c1-15-13-27-25(34-15)9-5-17(6-10-25)28-23(16-7-11-33-12-8-16)26-14-18(24(28)32)22(31)21-19(29)3-2-4-20(21)30/h5,9,14-17,27,29H,2-4,6-8,10-13H2,1H3
BCELNKODYXGZLI-UHFFFAOYSA-N
CC1CNC2(CCC(C=C2)N2C(=O)C(=CN=C2C2CCOCC2)C(=O)C2=C(O)CCCC2=O)O1
C25H31N3O6
null
null
5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3-{2-methyl-1-oxa-4-azaspiro[4.5]dec-6-en-8-yl}-2-(oxan-4-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C25H17Cl3F3N3OS/c26-18-11-17(12-19(27)13-18)24(25(29,30)31)14-32-23(36-24)16-7-8-20(28)21(10-16)33-34-22(35)9-6-15-4-2-1-3-5-15/h1-13,33H,14H2,(H,34,35)
BCELRBFUTWFCGG-UHFFFAOYSA-N
FC(F)(F)C1(CN=C(S1)C1=CC(NNC(=O)C=CC2=CC=CC=C2)=C(Cl)C=C1)C1=CC(Cl)=CC(Cl)=C1
C25H17Cl3F3N3OS
null
null
N'-{2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]phenyl}-3-phenylprop-2-enehydrazide
null
null
null
InChI=1S/C23H25F2N5O3/c1-14(2)33-26-21(15-8-9-15)16-10-11-20(18(12-16)22(24)25)32-13-17-6-4-5-7-19(17)30-23(31)29(3)27-28-30/h4-7,10-12,14-15,22H,8-9,13H2,1-3H3
BCEMFTAVBQAVBS-UHFFFAOYSA-N
CC(C)ON=C(C1CC1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2)N2N=NN(C)C2=O)C=C1
C23H25F2N5O3
null
null
1-{2-[(4-{cyclopropyl[(propan-2-yloxy)imino]methyl}-2-(difluoromethyl)phenoxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H20N6O3S2/c1-4-13-6-5-7-18(26-20(27)25(2)23-24-26)15(13)11-29-19-22-17(12-30-19)16-9-8-14(10-21-16)31(3)28/h5-10,12H,4,11H2,1-3H3
BCEMXWJHYCRAIU-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=CC=C(C=N1)[S](C)=O
C20H20N6O3S2
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=CC=C(C=N1)S(C)=O
null
1-[3-ethyl-2-({[4-(5-methanesulfinylpyridin-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/C22H21FN4O4S2/c1-26-22(28)27(25-24-26)16-6-5-7-19(32-4)14(16)11-31-17-9-8-13(10-18(17)29-2)20-15(23)12-33-21(20)30-3/h5-10,12H,11H2,1-4H3
BCEQYIMZRPANKR-UHFFFAOYSA-N
COC1=C(C(F)=CS1)C1=CC(OC)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C22H21FN4O4S2
null
null
1-(2-{[4-(4-fluoro-2-methoxythiophen-3-yl)-2-methoxyphenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H22F2IN5O4S/c1-2-38(35,36)24-22(30-21-9-8-16(29)13-32(21)24)33-14-31(12-15-6-4-3-5-7-15)19-11-20(37-25(26)27)18(28)10-17(19)23(33)34/h3-11,13,25H,2,12,14,29H2,1H3
BCESCZXIXIRQGD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(N)=CN12)N1CN(CC2=CC=CC=C2)C2=CC(OC(F)F)=C(I)C=C2C1=O
C25H22F2IN5O4S
null
null
3-[6-amino-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-1-benzyl-7-(difluoromethoxy)-6-iodo-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C14H7FN6O3S/c15-3-8-1-2-17-11(13-20-9(4-16)7-25-13)12(8)24-14-18-5-10(6-19-14)21(22)23/h1-2,5-7H,3H2
BCFAJHZBBZWBNI-UHFFFAOYSA-N
FCC1=CC=NC(C2=NC(=CS2)C#N)=C1OC1=NC=C(C=N1)[N](=O)=O
C14H7FN6O3S
null
null
2-[4-(fluoromethyl)-3-[(5-nitropyrimidin-2-yl)oxy]pyridin-2-yl]-1,3-thiazole-4-carbonitrile
null
null
null
InChI=1S/C19H16ClF7N2OS/c1-11(15-13-6-4-3-5-12(13)14(20)9-29-15)16(2,10-28)31(30)8-7-17(21,22)18(23,24)19(25,26)27/h3-6,9,11H,7-8H2,1-2H3
BCFDOOHNDNWJKH-UHFFFAOYSA-N
CC(C1=NC=C(Cl)C2=C1C=CC=C2)C(C)(C#N)[S](=O)CCC(F)(F)C(F)(F)C(F)(F)F
C19H16ClF7N2OS
null
null
3-(4-chloroisoquinolin-1-yl)-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-2-methylbutanenitrile
null
null
null
InChI=1S/C20H18ClNO3/c1-3-25-20(23)19-18(14-4-8-15(21)9-5-14)17(12-22-19)13-6-10-16(24-2)11-7-13/h4-12,22H,3H2,1-2H3
BCFDWTZYGLMZQM-UHFFFAOYSA-N
CCOC(=O)C1=C(C(=CN1)C1=CC=C(OC)C=C1)C1=CC=C(Cl)C=C1
C20H18ClNO3
null
null
ethyl 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C20H20FN3O5S/c1-29-19-10-16(21)18(11-22-19)30(27,28)23-8-6-13(7-9-23)24-12-15(20(25)26)14-4-2-3-5-17(14)24/h2-5,10-13H,6-9H2,1H3,(H,25,26)
BCFGXONSUBMLPK-UHFFFAOYSA-N
COC1=NC=C(C(F)=C1)[S](=O)(=O)N1CCC(CC1)N1C=C(C(O)=O)C2=CC=CC=C12
C20H20FN3O5S
null
null
1-{1-[(4-fluoro-6-methoxypyridin-3-yl)sulfonyl]piperidin-4-yl}-1H-indole-3-carboxylic acid
null
null
null
InChI=1S/C20H27NO3.ClH/c1-15-6-5-7-18(12-15)24-14-16(2)21-11-10-17-8-9-19(22-3)20(13-17)23-4;/h5-9,12-13,16,21H,10-11,14H2,1-4H3;1H
BCFHGPHXXJRAAA-UHFFFAOYSA-N
Cl.COC1=C(OC)C=C(CCNC(C)COC2=CC(C)=CC=C2)C=C1
C20H28ClNO3
null
null
[2-(3,4-dimethoxyphenyl)ethyl][1-(3-methylphenoxy)propan-2-yl]amine hydrochloride
null
null
null
InChI=1S/C27H32F3N5O3/c1-26(2,38)17-34-12-11-23(33-34)32-25(37)22(14-18-7-3-4-8-18)35-24(36)15-19(16-31-35)13-20-9-5-6-10-21(20)27(28,29)30/h5-6,9-12,15-16,18,22,38H,3-4,7-8,13-14,17H2,1-2H3,(H,32,33,37)
BCFHWESFLFNQJJ-UHFFFAOYSA-N
CC(C)(O)CN1C=CC(NC(=O)C(CC2CCCC2)N2N=CC(CC3=C(C=CC=C3)C(F)(F)F)=CC2=O)=N1
C27H32F3N5O3
CC(C)(CN1C=CC(=N1)NC(=O)C(CC2CCCC2)N3C(=O)C=C(C=N3)CC4=CC=CC=C4C(F)(F)F)O
3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-1-yl]propanamide
3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)-1H-pyrazol-3-yl]-2-(6-oxo-4-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridazin-1-yl)propanamide
null
{"ca":1,"cn":2,"ep":1,"jp":1,"us":2,"wo":1}
null
InChI=1S/C36H55N9O12/c1-19(2)14-23(31(51)39-20(3)36(56)57)42-30(50)22(11-12-28(38)48)41-33(53)25(17-46)44-32(52)24(15-21-8-5-4-6-9-21)43-34(54)27-10-7-13-45(27)35(55)26(18-47)40-29(49)16-37/h4-6,8-9,19-20,22-27,46-47H,7,10-18,37H2,1-3H3,(H2,38,48)(H,39,51)(H,40,49)(H,41,53)(H,42,50)(H,43,54)(H,44,52)(H,56,57)/t20-,22-,...
BCFJCXHIELOBIW-QFRXHQPMSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](C)C(O)=O
C36H55N9O12
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-4-methylpentanamido]propanoic acid
null
null
null
InChI=1S/C19H17FN2O5/c1-10-5-3-8-14(16(10)20)21-18(24)15-17(22-27-19(15)25)12-6-4-7-13(9-12)26-11(2)23/h3-9,15,17,22H,1-2H3,(H,21,24)
BCFMCXAJKALLRG-UHFFFAOYSA-N
CC(=O)OC1=CC=CC(=C1)C1NOC(=O)C1C(=O)NC1=C(F)C(C)=CC=C1
C19H17FN2O5
null
null
3-{4-[(2-fluoro-3-methylphenyl)carbamoyl]-5-oxo-1,2-oxazolidin-3-yl}phenyl acetate
null
null
null
InChI=1S/C24H22ClF3N4O3S3/c1-5-34-21-11-20(36-4)22(37-21)14-9-13(2)18(10-16(14)25)35-12-15-17(32-23(33)31(3)29-30-32)7-6-8-19(15)38-24(26,27)28/h6-11H,5,12H2,1-4H3
BCFMGIWHRRLISM-UHFFFAOYSA-N
CCOC1=CC(SC)=C(S1)C1=CC(C)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C24H22ClF3N4O3S3
null
null
1-[2-({5-chloro-4-[5-ethoxy-3-(methylsulfanyl)thiophen-2-yl]-2-methylphenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null