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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C17H12Cl2N2O5S/c18-11-4-3-10(12(19)14(11)21-6-7-26-17(21)23)16-15(22)13-9(2-1-5-20-13)8-27(16,24)25/h1-5,22H,6-8H2
BLKMHCFGMDKBMB-UHFFFAOYSA-N
C1COC(=O)N1C2=C(C=CC(=C2Cl)C3=C(C4=C(CS3(=O)=O)C=CC=N4)O)Cl
C17H12Cl2N2O5S
C1COC(=O)N1C2=C(C=CC(=C2Cl)C3=C(C4=C(CS3(=O)=O)C=CC=N4)O)Cl
3-[2,6-dichloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-1,3-oxazolidin-2-one
7-[2,4-dichloro-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-8-hydroxy-5H-6λ⁶-thiopyrano[4,3-b]pyridine-6,6-dione
null
{"wo":1}
null
InChI=1S/C22H16Cl3F2N3O2/c23-15-7-10(1-3-17(15)27)18-19(22(18,24)25)21(32)30-13-2-4-16(26)12(5-13)9-29-20(31)14-6-11(14)8-28/h1-5,7,11,14,18-19H,6,9H2,(H,29,31)(H,30,32)/t11?,14?,18-,19+/m0/s1
BLKMSFCKYJQERT-KWKRRDIASA-N
FC1=C(Cl)C=C(C=C1)[C@H]1[C@H](C(=O)NC2=CC(CNC(=O)C3CC3C#N)=C(F)C=C2)C1(Cl)Cl
C22H16Cl3F2N3O2
null
null
(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-(3-{[(2-cyanocyclopropyl)formamido]methyl}-4-fluorophenyl)cyclopropane-1-carboxamide
null
null
null
InChI=1S/C13H11F3N6O4S/c1-2-19-27(24,25)9-4-3-5-17-10(9)22-12(23)21-7-8(26-13(14,15)16)6-18-11(21)20-22/h3-7,19H,2H2,1H3
BLKNKURHUDBSTM-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=CC=C1)N1N=C2N=CC(OC(F)(F)F)=CN2C1=O
C13H11F3N6O4S
null
null
N-ethyl-2-[3-oxo-6-(trifluoromethoxy)-2H,3H-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C16H10.4C4H8O.8CH3.4Al/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;4*1-2-4-5-3-1;;;;;;;;;;;;/h1-6,9-12H;4*1-4H2;8*1H3;;;;/q-4;;;;;8*-1;4*+3
BLKQZZWTPHJJAO-UHFFFAOYSA-N
[CH3-][Al+3]([CH3-])([O]1CCCC1)[C--](C#C[C--](C1=CC=CC=C1)([Al+3]([CH3-])([CH3-])[O]1CCCC1)[Al+3]([CH3-])([CH3-])[O]1CCCC1)(C1=CC=CC=C1)[Al+3]([CH3-])([CH3-])[O]1CCCC1
C40H66Al4O4
null
null
dimethanuidyl({1,4,4-tris[dimethanuidyl(1λ³-oxolan-1-yl)alumanetris(ylium)yl]-1,4-diphenylbut-2-yne-1,1,4,4-tetrauid-1-yl})(1λ³-oxolan-1-yl)alumanetris(ylium)
null
null
null
InChI=1S/C34H47NO5/c1-32-15-12-26(35-18-6-9-30(36)39-21-23-7-4-3-5-8-23)20-25(32)10-11-29-28(32)13-16-33(2)27(14-17-34(29,33)38)24-19-31(37)40-22-24/h3-5,7-8,19,25-29,35,38H,6,9-18,20-22H2,1-2H3/t25-,26+,27-,28+,29-,32+,33-,34+/m1/s1
BLKWLPKAQKUWJS-QDCXJWHCSA-N
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)NCCCC(=O)OCC1=CC=CC=C1
C34H47NO5
[H]C12CCC3([H])C([H])(CCC4(C)C(CCC34O)C3=CC(=O)OC3)C1(C)CCC(C2)NCCCC(=O)OCC1=CC=CC=C1
null
benzyl 4-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]amino}butanoate
null
null
null
InChI=1S/C24H25F3N6O2S2/c1-5-18-22(37-6-2)32(14-28-18)15-10-11-20(17(12-15)24(25,26)27)35-13-16-19(8-7-9-21(16)36-4)33-23(34)31(3)29-30-33/h7-12,14H,5-6,13H2,1-4H3
BLKWUXKNNGYWJW-UHFFFAOYSA-N
CCSC1=C(CC)N=CN1C1=CC(=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C24H25F3N6O2S2
CCSC1=C(CC)N=CN1C1=CC(=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1)C(F)(F)F
null
1-[2-({4-[4-ethyl-5-(ethylsulfanyl)-1H-imidazol-1-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H14Cl2N2O3S/c1-2-15(20)18-11-4-3-5-12(9-11)19-23(21,22)14-7-6-10(16)8-13(14)17/h3-9,19H,2H2,1H3,(H,18,20)
BLKXQUOZKCROEJ-UHFFFAOYSA-N
CCC(=O)NC1=CC=CC(N[S](=O)(=O)C2=C(Cl)C=C(Cl)C=C2)=C1
C15H14Cl2N2O3S
null
null
N-[3-(2,4-dichlorobenzenesulfonamido)phenyl]propanamide
null
null
null
InChI=1S/C29H55ClP2Si3.Al.4Cl/c1-26(2,3)21-18-22(27(4,5)6)24-23(19-21)28(7,8)20-32(24)25(30)31-29(33(9,10)11,34(12,13)14)35(15,16)17;;;;;/h18-19H,20H2,1-17H3;;;;;/q;+3;4*-1/p+1
BLKYMOIXVOUGIC-UHFFFAOYSA-O
[H+].[Cl-][Al+3]([Cl-])([Cl-])[Cl-].CC(C)(C)C1=CC(=C2P(CC(C)(C)C2=C1)C(\Cl)=P\C([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C
C29H56AlCl5P2Si3
null
null
null
null
null
null
InChI=1S/C22H21N3O5/c1-29-19-11-23-7-6-16(19)25-20(12-2-3-12)24-10-15(21(25)27)22(28)30-18-9-17(26)13-4-5-14(18)8-13/h6-7,9-14H,2-5,8H2,1H3
BLLACSYSGUSIQS-UHFFFAOYSA-N
COC1=CN=CC=C1N1C(=O)C(=CN=C1C1CC1)C(=O)OC1=CC(=O)C2CCC1C2
C22H21N3O5
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 2-cyclopropyl-1-(3-methoxypyridin-4-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C28H38N2O9S/c1-18(2)24-25(31)38-16-22-13-21(36-11-5-6-12-37-26(32)29-24)14-28(35-4,39-22)23-17-40-27(33)30(23)15-19-7-9-20(34-3)10-8-19/h5-10,18,21-24H,11-17H2,1-4H3,(H,29,32)/t21-,22+,23+,24+,28-/m1/s1
BLLANFVLHPAPSF-WRTSOKPASA-N
[H][C@]1(CSC(=O)N1CC1=CC=C(OC)C=C1)[C@]1(C[C@@]2([H])C[C@@]([H])(COC(=O)[C@@H](NC(=O)OCC=CCO2)C(C)C)O1)OC
C28H38N2O9S
null
null
(1R,10S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-(propan-2-yl)-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadec-4-ene-8,11-dione
null
null
null
InChI=1S/C15H10F7N5O/c1-6-11(23-5-10-25-26-13(27(6)10)15(20,21)22)8-3-9(16)12(24-4-8)28-7(2)14(17,18)19/h3-5,7H,1-2H3/t7-/m1/s1
BLLBQMMOZHHLEH-SSDOTTSWSA-N
CC1=C(N=CC2=NN=C(N12)C(F)(F)F)C3=CC(=C(N=C3)O[C@H](C)C(F)(F)F)F
C15H10F7N5O
CC1=C(N=CC2=NN=C(N12)C(F)(F)F)C3=CC(=C(N=C3)OC(C)C(F)(F)F)F
6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridin-3-yl]-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
3-fluoro-5-[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-2-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}pyridine
null
null
null
InChI=1S/C21H20F5N3O4/c22-13-5-12(6-14(23)8-13)16-9-20(33-29-16,21(24,25)26)19(31)28-15-2-1-11(7-15)18(30)17-10-32-4-3-27-17/h1-2,5-6,8,11,15,17,27H,3-4,7,9-10H2,(H,28,31)/t11-,15+,17?,20?/m1/s1
BLLCGVLAZRKXTL-HPUIVDBTSA-N
FC1=CC(=CC(F)=C1)C1=NOC(C1)(C(=O)N[C@@H]1C[C@@H](C=C1)C(=O)C1COCCN1)C(F)(F)F
C21H20F5N3O4
FC1=CC(=CC(F)=C1)C1=NOC(C1)(C(=O)NC1CC(C=C1)C(=O)C1COCCN1)C(F)(F)F
null
3-(3,5-difluorophenyl)-N-[(1R,4S)-4-(morpholine-3-carbonyl)cyclopent-2-en-1-yl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C19H16BrClF2N2O2/c1-2-6-27-17(26)7-12(11-4-3-5-16(21)19(11)23)13(8-24)14-9-25-10-15(20)18(14)22/h3-5,9-10,12-13H,2,6-7H2,1H3/t12-,13+/m1/s1
BLLFHIKIAQSXQY-QWAQRTLVSA-N
CCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=CC(Br)=C1F)C1=C(F)C(Cl)=CC=C1
C19H16BrClF2N2O2
null
null
propyl (3S,4S)-4-(5-bromo-4-fluoropyridin-3-yl)-3-(3-chloro-2-fluorophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C23H22ClIN4O3S/c1-5-31-21-12-33-22(14(21)3)15-10-17(24)20(9-13(15)2)32-11-16-18(25)7-6-8-19(16)29-23(30)28(4)26-27-29/h6-10,12H,5,11H2,1-4H3
BLLGVKQXRBZZJW-UHFFFAOYSA-N
CCOC1=CSC(=C1C)C1=CC(Cl)=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1C
C23H22ClIN4O3S
null
null
1-(2-{[2-chloro-4-(4-ethoxy-3-methylthiophen-2-yl)-5-methylphenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H23N5O8S/c1-4-31-14-9-15(32-5-2)22-18(21-14)23-19(27)24-33(28,29)13-8-6-7-12(10-20-11-25)16(13)17(26)30-3/h6-9,11H,4-5,10H2,1-3H3,(H,20,25)(H2,21,22,23,24,27)
BLLKRHQEBKSJRS-UHFFFAOYSA-N
CCOC1=CC(OCC)=NC(NC(=O)N[S](=O)(=O)C2=C(C(=O)OC)C(CNC=O)=CC=C2)=N1
C19H23N5O8S
null
null
methyl 2-({[(4,6-diethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-6-(formamidomethyl)benzoate
null
null
null
InChI=1S/C25H29FN6O2S/c1-7-16-10-9-11-21(32-25(33)31(5)28-29-32)19(16)14-35-22-12-17(8-2)18(13-20(22)26)23-15(3)27-30(4)24(23)34-6/h9-13H,7-8,14H2,1-6H3
BLLOUGVFGDSTON-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(CC)=C(C=C1F)C1=C(OC)N(C)N=C1C
C25H29FN6O2S
null
null
1-[3-ethyl-2-({[5-ethyl-2-fluoro-4-(5-methoxy-1,3-dimethyl-1H-pyrazol-4-yl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H18BNO2/c1-12(2)21-17-10-8-14(20(22)23)11-16(17)19-15-6-4-3-5-13(15)7-9-18(19)21/h3-12,22-23H,1-2H3
BLLOXXLEFDSRIJ-UHFFFAOYSA-N
CC(C)N1C2=CC=C(C=C2C2=C1C=CC1=CC=CC=C21)B(O)O
C19H18BNO2
CC(C)N1C2=CC=C(C=C2C2=C1C=CC1=CC=CC=C21)B(O)O
null
[7-(propan-2-yl)-7H-benzo[c]carbazol-10-yl]boronic acid
null
null
null
InChI=1S/C16H16NO10P.K/c18-13(19)8-17(10-28(22,23)24)16(21)27-15(11-4-2-1-3-5-11)26-14(20)12-6-7-25-9-12;/h1-7,9,15H,8,10H2,(H,18,19)(H2,22,23,24);
BLLQDWAIWSTVPA-UHFFFAOYSA-N
[K].OC(=O)CN(C[P](O)(O)=O)C(=O)OC(OC(=O)C1=COC=C1)C1=CC=CC=C1
C16H16KNO10P
[K].OC(=O)CN(CP(O)(O)=O)C(=O)OC(OC(=O)C1=COC=C1)C1=CC=CC=C1
null
2-({[(furan-3-carbonyloxy)(phenyl)methoxy]carbonyl}(phosphonomethyl)amino)acetic acid potassium
null
null
null
InChI=1S/C12H12FN5O4S/c13-7-4-17(9-2-1-3-22-9)12(21)18(10(7)20)5-8(19)15-11-16-14-6-23-11/h4,6,9H,1-3,5H2,(H,15,16,19)
BLLZZVZLUCXYFR-UHFFFAOYSA-N
FC1=CN(C2CCCO2)C(=O)N(CC(=O)NC2=NN=CS2)C1=O
C12H12FN5O4S
null
null
2-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)-1,2,3,6-tetrahydropyrimidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
null
null
null
InChI=1S/C21H23F3N4O2/c22-21(23,24)20(10-8-14-9-11-30-12-14)13-28(15-4-3-5-15)19(27-18(25)29)26-17-7-2-1-6-16(17)20/h1-2,6-7,9,11-12,15H,3-5,8,10,13H2,(H3,25,26,27,29)/t20-/m0/s1
BLMGNFOWZSSBSA-FQEVSTJZSA-N
NC(=O)NC1=NC2=CC=CC=C2[C@](CCC2=COC=C2)(CN1C1CCC1)C(F)(F)F
C21H23F3N4O2
NC(=O)NC1=NC2=CC=CC=C2C(CCC2=COC=C2)(CN1C1CCC1)C(F)(F)F
null
[(5R)-3-cyclobutyl-5-[2-(furan-3-yl)ethyl]-5-(trifluoromethyl)-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]urea
null
null
null
InChI=1S/C18H12ClF3N8OS/c1-2-32-16-15(25-13-4-3-11(8-27(13)16)29-7-10(19)5-24-29)30-17(31)28-9-12(18(20,21)22)23-6-14(28)26-30/h3-9H,2H2,1H3
BLMHFJLATANGCS-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(=CN12)N1C=C(Cl)C=N1)N1N=C2C=NC(=CN2C1=O)C(F)(F)F
C18H12ClF3N8OS
null
null
2-[6-(4-chloro-1H-pyrazol-1-yl)-3-(ethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
null
null
null
InChI=1S/C17H19N5O5/c18-17-20-15-14(16(24)21-17)19-8-22(15)13-6-11(12(7-23)27-13)26-9-25-10-4-2-1-3-5-10/h1-5,8,11-13,23H,6-7,9H2,(H3,18,20,21,24)/t11-,12+,13+/m0/s1
BLMHFZCNOYWFOD-YNEHKIRRSA-N
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](OCOC2=CC=CC=C2)[C@@H](CO)O1
C17H19N5O5
NC1=NC(=O)C2=C(N1)N(C=N2)C1CC(OCOC2=CC=CC=C2)C(CO)O1
null
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-(phenoxymethoxy)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
null
null
null
InChI=1S/C54H98Br2N2O2/c1-5-9-13-17-21-25-27-31-35-39-43-47(41-37-33-29-23-19-15-11-7-3)45-57-51(55)49-50(53(57)59)52(56)58(54(49)60)46-48(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3
BLMNXLBZMLTYKU-UHFFFAOYSA-N
CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(Br)=C2C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(Br)=C2C1=O
C54H98Br2N2O2
null
null
3,6-dibromo-2,5-bis(2-decyltetradecyl)-1H,2H,4H,5H-pyrrolo[3,4-c]pyrrole-1,4-dione
null
null
null
InChI=1S/C30H24FN7O4S/c1-43(41,42)25-8-3-2-7-22(25)18-9-10-19(23(31)14-18)15-24(39)28-27(33-26(34-28)16-38-12-11-32-17-38)20-5-4-6-21(13-20)29-35-30(40)37-36-29/h2-14,17H,15-16H2,1H3,(H,33,34)(H2,35,36,37,40)
BLMUHAOOMRDUAV-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C=CC=C1)C1=CC(F)=C(CC(=O)C2=C(NC(CN3C=CN=C3)=N2)C2=CC(=CC=C2)C2=NNC(=O)N2)C=C1
C30H24FN7O4S
null
null
3-{3-[4-(2-{3-fluoro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}acetyl)-2-[(1H-imidazol-1-yl)methyl]-1H-imidazol-5-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C23H32O4/c1-16(9-12-22-23(4,5)27-22)7-6-8-17(2)13-14-26-19-10-11-20(18(3)24)21(25)15-19/h7,10-11,13,15,22,25H,6,8-9,12,14H2,1-5H3/b16-7+,17-13+
BLMVPPYUHXSXMI-SAERGTNASA-N
C\C(CC\C=C(/C)CCC1OC1(C)C)=C/COC1=CC(O)=C(C=C1)C(C)=O
C23H32O4
null
null
1-(4-{[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]oxy}-2-hydroxyphenyl)ethan-1-one
null
null
null
InChI=1S/C25H25ClF4N6O2/c1-13-7-16(25(28,29)30)10-22(32-13)36-20(24(38)34(3)17-5-6-19(27)18(26)11-17)9-15(23(36)37)12-31-21-8-14(2)35(4)33-21/h5-8,10-11,15,20H,9,12H2,1-4H3,(H,31,33)/t15-,20-/m0/s1
BLMYWHJHZQBHSS-YWZLYKJASA-N
CN(C(=O)[C@@H]1C[C@@H](CNC2=NN(C)C(C)=C2)C(=O)N1C1=CC(=CC(C)=N1)C(F)(F)F)C1=CC(Cl)=C(F)C=C1
C25H25ClF4N6O2
CN(C(=O)C1CC(CNC2=NN(C)C(C)=C2)C(=O)N1C1=CC(=CC(C)=N1)C(F)(F)F)C1=CC(Cl)=C(F)C=C1
null
(2S,4S)-N-(3-chloro-4-fluorophenyl)-4-{[(1,5-dimethyl-1H-pyrazol-3-yl)amino]methyl}-N-methyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-5-oxopyrrolidine-2-carboxamide
null
null
null
InChI=1S/C22H21ClF3N7O3/c1-12-7-17(22(24,25)26)31-33(12)11-18(34)32-6-2-3-13(10-32)16-4-5-28-21(29-16)30-20(36)14-8-27-9-15(23)19(14)35/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,27,35)(H,28,29,30,36)
BLNAJQGYIGGCJN-UHFFFAOYSA-N
CC1=CC(=NN1CC(=O)N1CCCC(C1)C1=NC(NC(=O)C2=CN=CC(Cl)=C2O)=NC=C1)C(F)(F)F
C22H21ClF3N7O3
null
null
5-chloro-4-hydroxy-N-[4-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-3-yl)pyrimidin-2-yl]pyridine-3-carboxamide
null
null
null
InChI=1S/C15H19F6NO3S3/c1-9(10-5-6-11(26-10)28(25)15(19,20)21)13(2,12(23)22(3)4)27(24)8-7-14(16,17)18/h5-6,9H,7-8H2,1-4H3
BLNKTBRHFYFKGU-UHFFFAOYSA-N
CC(C1=CC=C(S1)[S](=O)C(F)(F)F)C(C)(C(=O)N(C)C)[S](=O)CCC(F)(F)F
C15H19F6NO3S3
null
null
N,N,2-trimethyl-3-(5-trifluoromethanesulfinylthiophen-2-yl)-2-(3,3,3-trifluoropropanesulfinyl)butanamide
null
null
null
InChI=1S/C22H20BFN2O3/c1-26(16-6-4-3-5-7-16)25-22(15-8-10-17(28-2)11-9-15)21-18-14-29-23(27)19(18)12-13-20(21)24/h3-13,27H,14H2,1-2H3
BLNLETSUHHOVIQ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=NN(C)C1=CC=CC=C1)C1=C2COB(O)C2=CC=C1F
C22H20BFN2O3
null
null
5-fluoro-4-[(4-methoxyphenyl)(2-methyl-2-phenylhydrazin-1-ylidene)methyl]-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C20H20N6O3/c1-4-14-6-5-7-18(26-20(27)25(3)23-24-26)16(14)12-28-19-9-8-15(13(2)21-19)17-10-11-29-22-17/h4-9H,1,10-12H2,2-3H3
BLNLKCNLYDELCV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=NOCC3)C(C)=N2)C(C=C)=CC=C1
C20H20N6O3
null
null
1-[2-({[5-(4,5-dihydro-1,2-oxazol-3-yl)-6-methylpyridin-2-yl]oxy}methyl)-3-ethenylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H9FO3/c1-2-8-9-5-7(13)3-4-11(9)16-12(15)10(8)6-14/h3-6H,2H2,1H3
BLNMPVUHSYPMQO-UHFFFAOYSA-N
CCC1=C(C=O)C(=O)OC2=CC=C(F)C=C12
C12H9FO3
null
null
4-ethyl-6-fluoro-2-oxo-2H-chromene-3-carbaldehyde
null
null
null
InChI=1S/C18H29N3O2Si/c1-18(2,3)24(4,5)22-12-13-6-7-16(23-13)21-11-9-14-15(19)8-10-20-17(14)21/h8-11,13,16H,6-7,12H2,1-5H3,(H2,19,20)/t13-,16-/m0/s1
BLNOYTTUHBHOKH-BBRMVZONSA-N
CC(C)(C)[Si](C)(C)OC[C@@H]1CC[C@H](O1)N2C=CC3=C(C=CN=C32)N
C18H29N3O2Si
CC(C)(C)[Si](C)(C)OCC1CCC(O1)N2C=CC3=C(C=CN=C32)N
1-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-4-amine
1-[(2S,5S)-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
{"alternativeParents":["CHEMONTID:0000283","CHEMONTID:0002257","CHEMONTID:0004479","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0003200","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000213","intermediateNodes":[...
null
null
InChI=1S/C27H35N5O6S/c1-18-11-22(36-5)12-19(2)25(18)39(34,35)31(4)17-24-28-29-26(38-24)27(33)30(3)13-20-7-9-21(10-8-20)14-32-15-23(16-32)37-6/h7-12,23H,13-17H2,1-6H3
BLNPTANNIDGEQE-UHFFFAOYSA-N
CC1=CC(=CC(=C1S(=O)(=O)N(C)CC2=NN=C(O2)C(=O)N(C)CC3=CC=C(C=C3)CN4CC(C4)OC)C)OC
C27H35N5O6S
CC1=CC(=CC(=C1S(=O)(=O)N(C)CC2=NN=C(O2)C(=O)N(C)CC3=CC=C(C=C3)CN4CC(C4)OC)C)OC
N-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
N-({4-[(3-methoxyazetidin-1-yl)methyl]phenyl}methyl)-N-methyl-5-[(N-methyl4-methoxy-2,6-dimethylbenzenesulfonamido)methyl]-1,3,4-oxadiazole-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0004209","CHEMONTID:0004817","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001585","CHEMONTID:0002925","CHEMONTID:0003137","CHEMONTID:000...
{"jp":1,"ca":1,"us":1}
null
InChI=1S/C23H23BrN2O5S/c1-4-31-23(28)21-18(24)16-10-9-15-11-17(32(3,29)30)22(27)25-19(15)20(16)26(21)12-14-7-5-13(2)6-8-14/h5-8,11H,4,9-10,12H2,1-3H3,(H,25,27)
BLNSOZVGCIPJRQ-UHFFFAOYSA-N
CCOC(=O)C1=C(C2=C(N1CC3=CC=C(C=C3)C)C4=C(CC2)C=C(C(=O)N4)S(=O)(=O)C)Br
C23H23BrN2O5S
CCOC(=O)C1=C(C2=C(N1CC3=CC=C(C=C3)C)C4=C(CC2)C=C(C(=O)N4)S(=O)(=O)C)Br
ethyl 3-bromo-1-[(4-methylphenyl)methyl]-7-methylsulfonyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
ethyl 3-bromo-7-methanesulfonyl-1-[(4-methylphenyl)methyl]-8-oxo-1H,4H,5H,8H,9H-pyrrolo[3,2-h]quinoline-2-carboxylate
null
null
null
InChI=1S/C25H23ClN2O9S.K/c1-4-5-17-27-23(38-13-6-7-14(34-2)15(9-13)35-3)20(24(30)31)28(17)10-12-8-16-22(37-11-36-16)18(19(12)26)21(29)25(32)33;/h6-9H,4-5,10-11H2,1-3H3,(H,30,31)(H,32,33);
BLNULPXQBWESNT-UHFFFAOYSA-N
[K].CCCC1=NC(SC2=CC(OC)=C(OC)C=C2)=C(N1CC1=C(Cl)C(C(=O)C(O)=O)=C2OCOC2=C1)C(O)=O
C25H23ClKN2O9S
null
null
1-{[7-(carboxycarbonyl)-6-chloro-2H-1,3-benzodioxol-5-yl]methyl}-4-[(3,4-dimethoxyphenyl)sulfanyl]-2-propyl-1H-imidazole-5-carboxylic acid potassium
null
null
null
InChI=1S/C26H31N9O2/c1-17(34-10-8-33(2)9-11-34)25(36)31-23-5-3-4-20-21(13-28-24(20)23)22-6-7-27-26(32-22)30-18-12-29-35(14-18)19-15-37-16-19/h3-7,12-14,17,19,28H,8-11,15-16H2,1-2H3,(H,31,36)(H,27,30,32)/t17-/m1/s1
BLNUQGCMXJNOBQ-QGZVFWFLSA-N
C[C@@H](N1CCN(C)CC1)C(=O)NC1=C2NC=C(C2=CC=C1)C1=NC(NC2=CN(N=C2)C2COC2)=NC=C1
C26H31N9O2
CC(C(=O)NC1=CC=CC2=C1NC=C2C3=NC(=NC=C3)NC4=CN(N=C4)C5COC5)N6CCN(CC6)C
(2R)-2-(4-methylpiperazin-1-yl)-N-[3-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
(2R)-2-(4-methylpiperazin-1-yl)-N-[3-(2-{[1-(oxetan-3-yl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-1H-indol-7-yl]propanamide
null
null
null
InChI=1S/C24H12F35N5O9/c25-8(14(32,33)34,5-60-6(63(1-65)2-66)62-7(61-5)64(3-67)4-68)69-21(52,53)10(28,16(38,39)40)71-23(56,57)12(30,18(44,45)46)73-24(58,59)13(31,19(47,48)49)72-22(54,55)11(29,17(41,42)43)70-20(50,51)9(26,27)15(35,36)37/h65-68H,1-4H2
BLNVBIKGVGORBL-UHFFFAOYSA-N
OCN(CO)C1=NC(=NC(=N1)N(CO)CO)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
C24H12F35N5O9
null
null
({4-[bis(hydroxymethyl)amino]-6-[1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-tricosafluoro-5,8,11,14-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-2-yl]-1,3,5-triazin-2-yl}(hydroxymethyl)amino)methanol
null
null
null
InChI=1S/C20H17ClF3N3O4/c1-3-26-19(31-20(23)24)16(21)18(25-26)13-8-9-15(11(2)17(13)22)30-10-12-6-4-5-7-14(12)27(28)29/h4-9,20H,3,10H2,1-2H3
BLNWEGFPKXCJEW-UHFFFAOYSA-N
CCN1N=C(C(Cl)=C1OC(F)F)C1=C(F)C(C)=C(OCC2=C(C=CC=C2)[N](=O)=O)C=C1
C20H17ClF3N3O4
null
null
4-chloro-5-(difluoromethoxy)-1-ethyl-3-{2-fluoro-3-methyl-4-[(2-nitrophenyl)methoxy]phenyl}-1H-pyrazole
null
null
null
InChI=1S/C23H27N3O3/c1-28-13-14-29-12-11-25-17-22(18-5-3-2-4-6-18)23(27)26-21-8-7-20-16-24-10-9-19(20)15-21/h2-10,15-16,22,25H,11-14,17H2,1H3,(H,26,27)/t22-/m1/s1
BLNWQUFQMALWNS-JOCHJYFZSA-N
COCCOCCNC[C@H](C1=CC=CC=C1)C(=O)NC2=CC3=C(C=C2)C=NC=C3
C23H27N3O3
COCCOCCNCC(C1=CC=CC=C1)C(=O)NC2=CC3=C(C=C2)C=NC=C3
(2S)-N-isoquinolin-6-yl-3-[2-(2-methoxyethoxy)ethylamino]-2-phenylpropanamide
(2S)-N-(isoquinolin-6-yl)-3-{[2-(2-methoxyethoxy)ethyl]amino}-2-phenylpropanamide
null
null
null
InChI=1S/C47H69NO10S/c1-27(2)42-30(5)19-20-46(58-42)25-35-23-34(57-46)18-17-29(4)43(56-39-24-37(52-8)40(32(7)54-39)48-21-12-10-9-11-16-38(48)59)28(3)14-13-15-33-26-53-44-41(49)31(6)22-36(45(50)55-35)47(33,44)51/h13-15,17,19-20,22,27-28,30,32,34-37,39-44,49,51H,9-12,16,18,21,23-26H2,1-8H3/b14-13+,29-17+,33-15+/t28-,30-,...
BLNXYQDVDKVCEX-BHPIFENTSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@]([H])([C@H](C)O4)N4CCCCCCC4=S)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@@]5(O[C@H](C(C)C)[C@@H](C)C=C5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C47H69NO10S
null
null
(1'R,2S,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,5R,6S)-4-methoxy-6-methyl-5-(2-sulfanylideneazocan-1-yl)oxan-2-yl]oxy}-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2...
null
null
null
InChI=1S/C12H24N2O2S2/c1-7(2)13-11(15)9(5)17-18-10(6)12(16)14-8(3)4/h7-10H,1-6H3,(H,13,15)(H,14,16)
BLNYASIQWDKEPD-UHFFFAOYSA-N
CC(C)NC(=O)C(C)SSC(C)C(=O)NC(C)C
C12H24N2O2S2
null
null
N-(propan-2-yl)-2-({1-[(propan-2-yl)carbamoyl]ethyl}disulfanyl)propanamide
null
null
null
InChI=1S/C20H21ClF2N4O/c1-12-15(11-25-27(12)2)14-10-17(20(28)24-9-4-3-8-18(22)23)26-19-13(14)6-5-7-16(19)21/h5-7,10-11,18H,3-4,8-9H2,1-2H3,(H,24,28)
BLOGPLMPBCVUJL-UHFFFAOYSA-N
CN1N=CC(=C1C)C1=CC(=NC2=C1C=CC=C2Cl)C(=O)NCCCCC(F)F
C20H21ClF2N4O
null
null
8-chloro-N-(5,5-difluoropentyl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)quinoline-2-carboxamide
null
null
null
InChI=1S/C22H23N5O2/c1-15-6-7-16(21(28)25-14-18-5-3-11-29-18)12-20(15)27-22-24-10-8-19(26-22)17-4-2-9-23-13-17/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3,(H,25,28)(H,24,26,27)
BLOLSMYBXZJVDW-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C(=O)NCC2CCCO2)NC3=NC=CC(=N3)C4=CN=CC=C4
C22H23N5O2
CC1=C(C=C(C=C1)C(=O)NCC2CCCO2)NC3=NC=CC(=N3)C4=CN=CC=C4
4-methyl-N-(oxolan-2-ylmethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
4-methyl-N-[(oxolan-2-yl)methyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
{"alternativeParents":["CHEMONTID:0000281","CHEMONTID:0004222","CHEMONTID:0000178","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004150","CHEMONTID:000394...
{"ca":2,"ep":6,"jp":6,"us":5,"wo":1}
null
InChI=1S/C37H43F2N7O2/c38-26-16-25(17-27(39)19-26)15-24-1-4-33-32(18-24)35(44-43-33)42-36(47)31-3-2-29(20-34(31)41-28-6-13-48-14-7-28)45-9-11-46(12-10-45)30-5-8-37(21-30)22-40-23-37/h1-4,16-20,28,30,40-41H,5-15,21-23H2,(H2,42,43,44,47)
BLONLXAVDYOVMA-UHFFFAOYSA-N
C1CC2(CC1N3CCN(CC3)C4=CC(=C(C=C4)C(=O)NC5=NNC6=C5C=C(C=C6)CC7=CC(=CC(=C7)F)F)NC8CCOCC8)CNC2
C37H43F2N7O2
C1CC2(CC1N3CCN(CC3)C4=CC(=C(C=C4)C(=O)NC5=NNC6=C5C=C(C=C6)CC7=CC(=CC(=C7)F)F)NC8CCOCC8)CNC2
4-[4-(2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide
4-(4-{2-azaspiro[3.4]octan-6-yl}piperazin-1-yl)-N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-2-[(oxan-4-yl)amino]benzamide
null
null
null
InChI=1S/C19H11ClF4N4O2/c20-18(29)12-2-1-3-15(21)14(12)10-30-17-4-5-28(27-17)16-9-26-8-11(13(16)7-25)6-19(22,23)24/h1-5,8-9H,6,10H2
BLOOTKTYNIYNCF-UHFFFAOYSA-N
FC1=CC=CC(C(Cl)=O)=C1COC1=NN(C=C1)C1=CN=CC(CC(F)(F)F)=C1C#N
C19H11ClF4N4O2
null
null
2-[({1-[4-cyano-5-(2,2,2-trifluoroethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-fluorobenzoyl chloride
null
null
null
InChI=1S/C19H16ClN3O2/c1-11-7-9-13(10-8-11)17-16(12(2)21-19(25)23-17)18(24)22-15-6-4-3-5-14(15)20/h3-10H,1-2H3,(H,22,24)(H,21,23,25)
BLOPJHDMFKNVSE-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=C(C(=O)NC2=C(Cl)C=CC=C2)C(C)=NC(=O)N1
C19H16ClN3O2
null
null
N-(2-chlorophenyl)-4-methyl-6-(4-methylphenyl)-2-oxo-1,2-dihydropyrimidine-5-carboxamide
null
null
null
InChI=1S/C22H25ClN4O2/c1-13-11-16(18-12-27(4)26-14(18)2)8-9-17(13)21(29-5)15(3)25-22(28)20-19(23)7-6-10-24-20/h6-12,15,21H,1-5H3,(H,25,28)
BLOQCRVKVYEVGC-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(Cl)C=CC=N1)C1=C(C)C=C(C=C1)C1=CN(C)N=C1C
C22H25ClN4O2
null
null
3-chloro-N-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-methylphenyl]-1-methoxypropan-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C20H22F3N2O2P/c1-3-8-25-18-6-5-15(11-14(18)4-7-19(25)26)24-28(2,27)12-13-9-16(21)20(23)17(22)10-13/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,24,27)
BLOSQIGFQDQBKP-UHFFFAOYSA-N
CCCN1C(=O)CCC2=CC(N[P](C)(=O)CC3=CC(F)=C(F)C(F)=C3)=CC=C12
C20H22F3N2O2P
null
null
6-({methyl[(3,4,5-trifluorophenyl)methyl]phosphoryl}amino)-1-propyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C17H8Br5F2N3O2S2/c18-11-12(19)14(21)16(15(22)13(11)20)27-5-4-10(25-27)29-6-7-8(26-31-28)2-1-3-9(7)30-17(23)24/h1-5,17H,6H2
BLOTVERGJHKJAZ-UHFFFAOYSA-N
FC(F)SC1=C(COC2=NN(C=C2)C2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(=CC=C1)N=[S]=O
C17H8Br5F2N3O2S2
null
null
3-({2-[(difluoromethyl)sulfanyl]-6-[(oxo-λ⁴-sulfanylidene)amino]phenyl}methoxy)-1-(2,3,4,5,6-pentabromophenyl)-1H-pyrazole
null
null
null
InChI=1S/C22H23F3N2O4S2/c1-6-10-27-18(28)16(14(11-26-27)30-20(29)31-21(2,3)4)15-12-8-7-9-13(22(23,24)25)17(12)33-19(15)32-5/h7-9,11H,6,10H2,1-5H3
BLOUSJSECYQLTK-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)OC(C)(C)C)=C(C2=C(SC)SC3=C(C=CC=C23)C(F)(F)F)C1=O
C22H23F3N2O4S2
null
null
tert-butyl 5-[2-(methylsulfanyl)-7-(trifluoromethyl)-1-benzothiophen-3-yl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C21H19NO/c1-16(21(23)19-10-6-3-7-11-19)22-20-14-12-18(13-15-20)17-8-4-2-5-9-17/h2-16,22H,1H3
BLOWCAGWIXVSRS-UHFFFAOYSA-N
CC(NC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)C1=CC=CC=C1
C21H19NO
null
null
2-({[1,1'-biphenyl]-4-yl}amino)-1-phenylpropan-1-one
null
null
null
InChI=1S/C25H36F3N3O3S/c1-18(17-29-21-7-9-22(10-8-21)34-25(26,27)28)30-24(33)20(15-19-5-3-2-4-6-19)16-23(32)31-11-13-35-14-12-31/h7-10,18-20,29H,2-6,11-17H2,1H3,(H,30,33)/t18-,20+/m0/s1
BLPAEBPSYLTNGB-AZUAARDMSA-N
C[C@@H](CNC1=CC=C(OC(F)(F)F)C=C1)NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCSCC1
C25H36F3N3O3S
CC(CNC1=CC=C(OC(F)(F)F)C=C1)NC(=O)C(CC1CCCCC1)CC(=O)N1CCSCC1
(2R)-2-(cyclohexylmethyl)-4-oxo-4-thiomorpholin-4-yl-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
(2R)-2-(cyclohexylmethyl)-4-oxo-4-(thiomorpholin-4-yl)-N-[(2S)-1-{[4-(trifluoromethoxy)phenyl]amino}propan-2-yl]butanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003924","CHEMONTID:0004742","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0002288","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0004160","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003862","CHEMONTID:0001831","CHEMONTID:000...
{"jp":1,"wo":1,"cn":1,"ep":3,"ca":1,"us":7}
null
InChI=1S/C29H25NO9/c30-21-11-9-18(10-12-21)27(35)39-29(28(36)37-22-13-14-22)38-24(31)16-23(26(33)34)19-7-4-8-20(15-19)25(32)17-5-2-1-3-6-17/h1-12,15,22-23,29H,13-14,16,30H2,(H,33,34)
BLPAEVQKTDPUAI-UHFFFAOYSA-N
NC1=CC=C(C=C1)C(=O)OC(OC(=O)CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1)C(=O)OC1CC1
C29H25NO9
NC1=CC=C(C=C1)C(=O)OC(OC(=O)CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1)C(=O)OC1CC1
null
4-[1-(4-aminobenzoyloxy)-2-cyclopropoxy-2-oxoethoxy]-2-(3-benzoylphenyl)-4-oxobutanoic acid
null
null
null
InChI=1S/C24H25ClF2N6O5/c1-5-35-19-9-7-8-17(33-24(34)31(4)29-30-33)15(19)13-37-20-11-16(25)18(10-14(20)3)32-12-21(36-6-2)28-23(32)38-22(26)27/h7-12,22H,5-6,13H2,1-4H3
BLPALBHJCQHYII-UHFFFAOYSA-N
CCOC1=CN(C(OC(F)F)=N1)C1=C(Cl)C=C(OCC2=C(C=CC=C2OCC)N2N=NN(C)C2=O)C(C)=C1
C24H25ClF2N6O5
null
null
1-[2-({5-chloro-4-[2-(difluoromethoxy)-4-ethoxy-1H-imidazol-1-yl]-2-methylphenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H10ClF3N2O/c1-5(14)4-16-8-7(10)2-6(3-15-8)9(11,12)13/h2-3,5H,4,14H2,1H3/t5-/m1/s1
BLPATFWTSJYHOR-RXMQYKEDSA-N
C[C@H](COC1=C(C=C(C=N1)C(F)(F)F)Cl)N
C9H10ClF3N2O
CC(COC1=C(C=C(C=N1)C(F)(F)F)Cl)N
(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine
(2R)-1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}propan-2-amine
null
null
null
InChI=1S/C13H9FN4/c14-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13-15-16-17-18(12)13/h1-7,11-12H
BLPJLTOWWQSAHG-UHFFFAOYSA-N
FC1=CC2C(C=C1)N1N=NN=C1C1=CC=CC=C21
C13H9FN4
C1=CC=C2C(=C1)C3C=C(C=CC3N4C2=NN=N4)F
7-fluoro-4a,8a-dihydrotetrazolo[1,5-f]phenanthridine
7-fluoro-4aH,8aH-[1,2,3,4]tetrazolo[1,5-f]phenanthridine
null
null
null
InChI=1S/C23H23F3N4O5S/c24-23(25,26)22-27-21(29-34-22)19-9-6-17(7-10-19)8-11-20(30-12-14-33-15-13-30)28-35-36(31,32)16-18-4-2-1-3-5-18/h1-7,9-10H,8,11-16H2
BLPKDPYTTIOZKH-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC=C(CCC(=NO[S](=O)(=O)CC2=CC=CC=C2)N2CCOCC2)C=C1
C23H23F3N4O5S
null
null
[1-(morpholin-4-yl)-3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propylidene]amino phenylmethanesulfonate
null
null
null
InChI=1S/C28H52N6O7/c1-15(2)9-19(29)25(37)34-21(11-17(5)6)27(39)31-13-23(35)32-20(10-16(3)4)26(38)30-14-24(36)33-22(28(40)41)12-18(7)8/h15-22H,9-14,29H2,1-8H3,(H,30,38)(H,31,39)(H,32,35)(H,33,36)(H,34,37)(H,40,41)/t19-,20-,21-,22-/m0/s1
BLPLPGBGJSGWRD-CMOCDZPBSA-N
[H]N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(O)=O
C28H52N6O7
null
null
(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]acetamido}-4-methylpentanamido]acetamido}-4-methylpentanoic acid
null
null
null
InChI=1S/C22H19F3N6O4/c1-30-21(32)31(29-28-30)17-5-4-6-18(33-2)15(17)12-35-19-8-7-14(20(27-19)34-3)16-11-13(9-10-26-16)22(23,24)25/h4-11H,12H2,1-3H3
BLPNEJVIMAXPGP-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C(OC)=N1)C1=CC(=CC=N1)C(F)(F)F
C22H19F3N6O4
null
null
1-[3-methoxy-2-({[2'-methoxy-4-(trifluoromethyl)-[2,3'-bipyridin]-6'-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H42N6O11S/c1-46-11-9-18(25(41)32-19(28(44)45)4-2-3-10-29)31-27(43)21(14-23(38)39)34-26(42)20(12-15-5-7-16(35)8-6-15)33-24(40)17(30)13-22(36)37/h5-8,17-21,35H,2-4,9-14,29-30H2,1H3,(H,31,43)(H,32,41)(H,33,40)(H,34,42)(H,36,37)(H,38,39)(H,44,45)/t17-,18-,19-,20-,21-/m0/s1
BLPNGIFWYGQMSD-SXYSDOLCSA-N
CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C28H42N6O11S
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]hexanoic acid
null
null
null
InChI=1S/C25H29N3O4/c1-5-22-20(14-27-32-22)23(29)21-13-26-24(17-10-9-15(2)16(3)11-17)28(25(21)30)18-7-6-8-19(12-18)31-4/h9-11,13-14,18-19H,5-8,12H2,1-4H3
BLPOIFDXMHHERZ-UHFFFAOYSA-N
CCC1=C(C=NO1)C(=O)C1=CN=C(N(C2CCCC(C2)OC)C1=O)C1=CC(C)=C(C)C=C1
C25H29N3O4
null
null
2-(3,4-dimethylphenyl)-5-(5-ethyl-1,2-oxazole-4-carbonyl)-3-(3-methoxycyclohexyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H17ClN2O2/c1-15-9-11-17(12-10-15)28-18-6-4-5-16(13-18)21-14-22(26-23(27)25-21)19-7-2-3-8-20(19)24/h2-14H,1H3,(H,25,26,27)
BLPOSKQFQRNWPW-UHFFFAOYSA-N
CC1=CC=C(OC2=CC=CC(=C2)C2=NC(=O)NC(=C2)C2=C(Cl)C=CC=C2)C=C1
C23H17ClN2O2
null
null
6-(2-chlorophenyl)-4-[3-(4-methylphenoxy)phenyl]-1,2-dihydropyrimidin-2-one
null
null
null
InChI=1S/C16H12F3N5O3S2/c1-2-29(26,27)15-14(28-13(24-15)8-23-25)12-7-21-11(6-22-12)10-4-3-9(5-20-10)16(17,18)19/h3-8,25H,2H2,1H3
BLPQFGUDFQITIV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(SC(C=NO)=N1)C1=NC=C(N=C1)C1=CC=C(C=N1)C(F)(F)F
C16H12F3N5O3S2
null
null
N-{[4-(ethanesulfonyl)-5-{5-[5-(trifluoromethyl)pyridin-2-yl]pyrazin-2-yl}-1,3-thiazol-2-yl]methylidene}hydroxylamine
null
null
null
InChI=1S/C22H26N6O3S/c1-5-11-24-32(29,30)18-7-8-19(28-12-10-16(2)13-28)25-21(18)17-6-9-20(27-26-17)31-15-22(3,4)14-23/h6-10,12-13,24H,5,11,15H2,1-4H3
BLPQHATWCBLUNN-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=C(C=C1)N1C=CC(C)=C1)C1=CC=C(OCC(C)(C)C#N)N=N1
C22H26N6O3S
null
null
2-[6-(2-cyano-2,2-dimethylethoxy)pyridazin-3-yl]-6-(3-methyl-1H-pyrrol-1-yl)-N-propylpyridine-3-sulfonamide
null
null
null
InChI=1S/C23H33NO3/c1-5-8-9-10-11-12-13-20-19(7-3)22(27-23(25)26-16-6-2)21(17(4)24-20)18-14-15-18/h18H,5-11,14-16H2,1-4H3
BLPVXKQRKZTFFO-UHFFFAOYSA-N
CCCCCCC#CC1=NC(C)=C(C2CC2)C(OC(=O)OCCC)=C1CC
C23H33NO3
null
null
3-cyclopropyl-5-ethyl-2-methyl-6-(oct-1-yn-1-yl)pyridin-4-yl propyl carbonate
null
null
null
InChI=1S/C20H35NO2/c1-4-6-12-21(13-7-5-2)15-20(22)23-16(3)19-14-17-8-10-18(19)11-9-17/h8,10,16-19H,4-7,9,11-15H2,1-3H3
BLPWQKSSJXZSST-UHFFFAOYSA-N
CCCCN(CCCC)CC(=O)OC(C)C1CC2CCC1C=C2
C20H35NO2
CCCCN(CCCC)CC(=O)OC(C)C1CC2CCC1C=C2
null
1-{bicyclo[2.2.2]oct-5-en-2-yl}ethyl 2-(dibutylamino)acetate
null
null
null
InChI=1S/C16H26Si/c1-4-17(5-2,6-3)15-11-10-14-16-12-8-7-9-13-16/h7-10,12-14H,4-6,11,15H2,1-3H3/b14-10+/i15D2
BLPZAQCMIGBEQO-GMJLRNBDSA-N
[2H]C([2H])(C\C=C\C1=CC=CC=C1)[Si](CC)(CC)CC
C16H26Si
null
null
triethyl[(3E)-4-phenyl(1,1-²H₂)but-3-en-1-yl]silane
null
null
null
InChI=1S/C21H24O7/c1-25-16-4-3-12(5-17(16)26-2)20-14-7-19-18(27-11-28-19)6-13(14)8-21(24,10-23)15(20)9-22/h3-7,15,20,22-24H,8-11H2,1-2H3/t15-,20+,21-/m1/s1
BLQDCPAOUJUKBF-VFCPFSKWSA-N
COC1=C(OC)C=C(C=C1)[C@@H]1[C@@H](CO)[C@](O)(CO)CC2=C1C=C1OCOC1=C2
C21H24O7
null
null
(6S,7S,8S)-8-(3,4-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxol-6-ol
null
null
null
InChI=1S/C43H24O6/c44-33-27-18-8-10-20-29(27)40-32(33)31-23-14-4-5-15-24(23)37(46)41(31,43(49)30-21-11-9-19-28(30)34(45)36(40)43)35(22-12-2-1-3-13-22)42(40)38(47)25-16-6-7-17-26(25)39(42)48/h1-21,35-36,49H
BLQFWKDTNXOQAY-UHFFFAOYSA-N
OC12C(C(=O)C3=CC=CC=C13)C13C4=CC=CC=C4C(=O)C1=C1C4=CC=CC=C4C(=O)C21C(C1=CC=CC=C1)C31C(=O)C2=CC=CC=C2C1=O
C43H24O6
OC12C(C(=O)C3=CC=CC=C13)C13C4=CC=CC=C4C(=O)C1=C1C4=CC=CC=C4C(=O)C21C(C1=CC=CC=C1)C31C(=O)C2=CC=CC=C2C1=O
null
19'-hydroxy-29'-phenyl-1,3-dihydrospiro[indene-2,28'-octacyclo[16.9.2.0¹,⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶.0¹⁹,²⁷.0²⁰,²⁵]nonacosane]-2',4',6',9',11',13',15',20',22',24'-decaene-1,3,8',17',26'-pentone
null
null
null
InChI=1S/C16H16F2N6O2/c17-12(18)14(26)24-23-13(25)10-8-20-15(21-9-10)22-16(5-3-6-16)11-4-1-2-7-19-11/h1-2,4,7-9,12H,3,5-6H2,(H,23,25)(H,24,26)(H,20,21,22)
BLQLIKSQCNSONU-UHFFFAOYSA-N
C1CC(C1)(C2=CC=CC=N2)NC3=NC=C(C=N3)C(=O)NNC(=O)C(F)F
C16H16F2N6O2
C1CC(C1)(C2=CC=CC=N2)NC3=NC=C(C=N3)C(=O)NNC(=O)C(F)F
N'-(2,2-difluoroacetyl)-2-[(1-pyridin-2-ylcyclobutyl)amino]pyrimidine-5-carbohydrazide
N'-(2,2-difluoroacetyl)-2-{[1-(pyridin-2-yl)cyclobutyl]amino}pyrimidine-5-carbohydrazide
null
null
null
InChI=1S/C18H18N2/c1-3-7-17-15(5-1)9-11-19(17)13-14-20-12-10-16-6-2-4-8-18(16)20/h1-9,11H,10,12-14H2
BLQLOAYKNTVUPR-UHFFFAOYSA-N
C(CN1C=CC2=CC=CC=C12)N1CCC2=CC=CC=C12
C18H18N2
null
null
1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1H-indole
null
null
null
InChI=1S/C48H30N4/c49-31-38-29-28-33-27-26-32-14-7-8-23-41(32)44(33)45(38)42-24-11-9-21-39(42)36-19-13-20-37(30-36)40-22-10-12-25-43(40)48-51-46(34-15-3-1-4-16-34)50-47(52-48)35-17-5-2-6-18-35/h1-30H
BLQMKGFKHVGHRK-UHFFFAOYSA-N
N#CC1=C(C2=C(C=CC=C2)C2=CC(=CC=C2)C2=C(C=CC=C2)C2=NC(=NC(=N2)C2=CC=CC=C2)C2=CC=CC=C2)C2=C3C=CC=CC3=CC=C2C=C1
C48H30N4
N#CC1=C(C2=C(C=CC=C2)C2=CC(=CC=C2)C2=C(C=CC=C2)C2=NC(=NC(=N2)C2=CC=CC=C2)C2=CC=CC=C2)C2=C3C=CC=CC3=CC=C2C=C1
null
4-{2-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,1'-biphenyl]-3-yl]phenyl}phenanthrene-3-carbonitrile
null
null
null
InChI=1S/C50H65N11O19/c1-24(54-44(73)31(12-15-39(65)66)56-46(75)34(19-25-8-10-27(63)11-9-25)58-43(72)30-7-4-18-52-30)42(71)55-32(13-16-40(67)68)45(74)60-36(21-38(51)64)48(77)61-37(23-62)49(78)59-35(20-26-22-53-29-6-3-2-5-28(26)29)47(76)57-33(50(79)80)14-17-41(69)70/h2-3,5-6,8-11,22,24,30-37,52-53,62-63H,4,7,12-21,23H2,...
BLQNDTLVILVIAA-WPMNNSFNSA-N
C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C50H65N11O19
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]butanamido]propanamido]butanamido]propanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]pentanedioic acid
null
null
null
InChI=1S/C12H9BrN2O2S.Br3H/c13-8(5-16)10-6-18-12-14-11(17)7-3-1-2-4-9(7)15(10)12;1-3-2/h1-4,16H,5-6H2;3H
BLQTZYJWBQJHAF-UHFFFAOYSA-N
Br[BrH]Br.OCC(Br)=C1CSC2=NC(=O)C3=CC=CC=C3N12
C12H10Br4N2O2S
null
null
1-(1-bromo-2-hydroxyethylidene)-1H,2H,5H-[1,3]thiazolo[3,2-a]quinazolin-5-one; 2λ³-tribromane
null
null
null
InChI=1S/C24H21F3N6O4S/c1-13(20-21(33(35)36)22(37-3)30-32(20)19-7-4-14(11-28)12-29-19)31(2)23(34)17-8-16(15-5-6-15)9-18(10-17)38-24(25,26)27/h4,7-10,12-13,15H,5-6H2,1-3H3/t13-/m0/s1
BLQXVNVMSGTTTP-ZDUSSCGKSA-N
COC1=NN(C([C@H](C)N(C)C(=O)C2=CC(=CC(SC(F)(F)F)=C2)C2CC2)=C1[N](=O)=O)C1=CC=C(C=N1)C#N
C24H21F3N6O4S
null
null
N-[(1S)-1-[1-(5-cyanopyridin-2-yl)-3-methoxy-4-nitro-1H-pyrazol-5-yl]ethyl]-3-cyclopropyl-N-methyl-5-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C27H27ClN4O6S/c1-30(2)25(34)22-15-18(33)16-31(22)27(19-8-4-5-9-23(19)38-3)20-14-17(28)11-12-21(20)32(26(27)35)39(36,37)24-10-6-7-13-29-24/h4-14,18,22,33H,15-16H2,1-3H3/t18-,22+,27?/m1/s1
BLQXZBCKAUFVAR-MUPKGOSDSA-N
CN(C)C(=O)[C@@H]1C[C@H](CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=CC=CC=N4)C5=CC=CC=C5OC)O
C27H27ClN4O6S
CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=CC=CC=N4)C5=CC=CC=C5OC)O
(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-(pyridine-2-sulfonyl)-2,3-dihydro-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0001861","CHEMONTID:0000211","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0002256","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0003449","CHEMONTID:0001030","CHEMONTID:0000270","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:000115...
{"ca":1,"ep":5,"jp":4,"us":9}
null
InChI=1S/C21H16ClF4N3O6S/c1-2-10-29-20(31)16(17(18(22)28-29)35-36(32,33)13-6-4-3-5-7-13)19(30)27-12-8-9-14(23)15(11-12)34-21(24,25)26/h3-9,11H,2,10H2,1H3,(H,27,30)
BLRDCPUITRFEOV-UHFFFAOYSA-N
CCCN1N=C(Cl)C(O[S](=O)(=O)C2=CC=CC=C2)=C(C(=O)NC2=CC(OC(F)(F)F)=C(F)C=C2)C1=O
C21H16ClF4N3O6S
null
null
3-chloro-5-{[4-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl}-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl benzenesulfonate
null
null
null
InChI=1S/C61H37BN2O2/c1-61(2)43-20-5-3-16-37(43)40-28-29-42-41-30-31-49-56-55-39(38-17-4-8-23-46(38)64(59(41)56)60(42)57(40)61)19-13-25-48(55)63(49)47-24-12-15-34-14-11-18-36(54(34)47)35-32-52-58-53(33-35)66-51-27-10-7-22-45(51)62(58)44-21-6-9-26-50(44)65-52/h3-33H,1-2H3
BLRFLBJOAPYDIB-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C3C4=C5N(C3=C12)C1=CC=CC=C1C1=CC=CC2=C1C5=C(C=C4)N2C1=CC=CC2=C1C(=CC=C2)C1=CC2=C3B(C4=CC=CC=C4OC3=C1)C1=CC=CC=C1O2
C61H37BN2O2
CC1(C)C2=CC=CC=C2C2=CC=C3C4=C5N(C3=C12)C1=CC=CC=C1C1=CC=CC2=C1C5=C(C=C4)N2C1=CC=CC2=C1C(=CC=C2)C1=CC2=C3B(C4=CC=CC=C4OC3=C1)C1=CC=CC=C1O2
null
33-(8-{8,14-dioxa-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl}naphthalen-1-yl)-29,29-dimethyl-1,33-diazanonacyclo[16.13.1.1¹²,¹⁵.0²,⁷.0⁸,¹³.0¹⁴,³².0¹⁹,³¹.0²²,³⁰.0²³,²⁸]tritriaconta-2,4,6,8,10,12,14,16,18(32),19,21,23,25,27,30-pentadecaene
null
null
null
InChI=1S/C31H44F4N4O3/c1-29(2,3)28(42)39(19-9-11-31(34,35)12-10-19)20-14-25(26(36)40)38(15-20)27(41)23-17-37(30(4,5)6)16-22(23)21-8-7-18(32)13-24(21)33/h7-8,13,19-20,22-23,25H,9-12,14-17H2,1-6H3,(H2,36,40)/t20-,22-,23+,25-/m0/s1
BLRFRCXUZOOCSC-ITAIVJFTSA-N
CC(C)(C)N1C[C@H]([C@@H](C1)C1=C(F)C=C(F)C=C1)C(=O)N1C[C@H](C[C@H]1C(N)=O)N(C1CCC(F)(F)CC1)C(=O)C(C)(C)C
C31H44F4N4O3
CC(C)(C)N1CC(C(C1)C1=C(F)C=C(F)C=C1)C(=O)N1CC(CC1C(N)=O)N(C1CCC(F)(F)CC1)C(=O)C(C)(C)C
null
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamido]pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C21H18F2N4O2/c22-21(23)17(16-3-1-2-8-25-16)18(21)20(29)27-15-7-6-13(10-24)14(9-15)11-26-19(28)12-4-5-12/h1-3,6-9,12,17-18H,4-5,11H2,(H,26,28)(H,27,29)
BLRFZPHUWPPDKW-UHFFFAOYSA-N
FC1(F)C(C1C1=CC=CC=N1)C(=O)NC1=CC(CNC(=O)C2CC2)=C(C=C1)C#N
C21H18F2N4O2
null
null
N-{4-cyano-3-[(cyclopropylformamido)methyl]phenyl}-2,2-difluoro-3-(pyridin-2-yl)cyclopropane-1-carboxamide
null
null
null
InChI=1S/C25H23ClF3N7O4/c1-33-17-4-2-3-5-18(17)36(24(33)38)22-10-15(32-40-22)16-13-39-23(30-16)14-6-8-34(9-7-14)21(37)12-35-19(25(27,28)29)11-20(26)31-35/h2-5,11,13-14,22H,6-10,12H2,1H3/t22-/m1/s1
BLROEGWYDVTPKF-JOCHJYFZSA-N
CN1C(=O)N([C@H]2CC(=NO2)C2=COC(=N2)C2CCN(CC2)C(=O)CN2N=C(Cl)C=C2C(F)(F)F)C2=CC=CC=C12
C25H23ClF3N7O4
null
null
1-[(5R)-3-[2-(1-{2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,3-oxazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
null
null
null
InChI=1S/C25H28O8/c1-5-24(26)32-14-12-30-20-8-6-19(7-9-20)22-11-10-21(16-23(22)29-4)31-13-15-33-25(27)18(2)17-28-3/h5-11,16H,1-2,12-15,17H2,3-4H3
BLROEVGVHKJFEC-UHFFFAOYSA-N
COCC(=C)C(=O)OCCOC1=CC(=C(C=C1)C2=CC=C(C=C2)OCCOC(=O)C=C)OC
C25H28O8
COCC(=C)C(=O)OCCOC1=CC(=C(C=C1)C2=CC=C(C=C2)OCCOC(=O)C=C)OC
2-[3-methoxy-4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
2-({2-methoxy-4'-[2-(prop-2-enoyloxy)ethoxy]-[1,1'-biphenyl]-4-yl}oxy)ethyl 2-(methoxymethyl)prop-2-enoate
null
null
null
InChI=1S/C12H7ClN4O2/c13-9-1-2-11-8(5-9)3-4-16(11)12-14-6-10(7-15-12)17(18)19/h1-7H
BLROFIGAVXRGAO-UHFFFAOYSA-N
C1=CC2=C(C=CN2C3=NC=C(C=N3)[N+](=O)[O-])C=C1Cl
C12H7ClN4O2
C1=CC2=C(C=CN2C3=NC=C(C=N3)[N+](=O)[O-])C=C1Cl
5-chloro-1-(5-nitropyrimidin-2-yl)indole
5-chloro-1-(5-nitropyrimidin-2-yl)-1H-indole
null
{"wo":1}
null
InChI=1S/C17H12Br2N4OS/c1-2-25-17-15(21-14-7-10(18)5-6-22(14)17)12-8-20-13-4-3-11(19)9-23(13)16(12)24/h3-9H,2H2,1H3
BLRSXNBDGSEDHY-UHFFFAOYSA-N
CCSC1=C(N=C2C=C(Br)C=CN12)C1=CN=C2C=CC(Br)=CN2C1=O
C17H12Br2N4OS
null
null
7-bromo-3-[7-bromo-3-(ethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-4H-pyrido[1,2-a]pyrimidin-4-one
null
null
null
InChI=1S/C14H19N3O5S/c1-6-8-7-9(21-13(19)22-14(2,3)4)17(10(8)18)12-15-11(20-5)16-23-12/h7,9H,6H2,1-5H3
BLRVJYXDBBRELJ-UHFFFAOYSA-N
CCC1=CC(OC(=O)OC(C)(C)C)N(C2=NC(OC)=NS2)C1=O
C14H19N3O5S
CCC1=CC(OC(=O)OC(C)(C)C)N(C2=NC(OC)=NS2)C1=O
null
tert-butyl 4-ethyl-1-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl carbonate
null
null
null
InChI=1S/C21H22BrN3O6S/c1-3-32(29)9-8-31-20(26)11-16(15-6-4-5-7-18(15)22)17(12-23)14-10-19(25(27)28)21(30-2)24-13-14/h4-7,10,13,16-17H,3,8-9,11H2,1-2H3/t16-,17-,32?/m1/s1
BLRWIBJYOJXXHJ-YXSWKFIXSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(OC)C(=C1)[N](=O)=O)C1=C(Br)C=CC=C1
C21H22BrN3O6S
null
null
2-(ethanesulfinyl)ethyl (3S,4S)-3-(2-bromophenyl)-4-cyano-4-(6-methoxy-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C24H20N2O6/c1-4-12-8-11(2)9-15(31-3)18(12)20-22(27)19-16-10-13(24(32-16)21(19)23(20)28)14-6-5-7-17(25-14)26(29)30/h4-10,16,19,21,24,28H,1H2,2-3H3
BLRXPWVQDFXJPS-UHFFFAOYSA-N
COC1=CC(C)=CC(C=C)=C1C1=C(O)C2C3OC(C=C3C3=CC=CC(=N3)[N](=O)=O)C2C1=O
C24H20N2O6
COC1=CC(C)=CC(C=C)=C1C1=C(O)C2C3OC(C=C3C3=CC=CC(=N3)N(=O)=O)C2C1=O
null
4-(2-ethenyl-6-methoxy-4-methylphenyl)-5-hydroxy-8-(6-nitropyridin-2-yl)-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C10H23NSi/c1-7-10(8-2)11(9-3)12(4,5)6/h7H,8-9H2,1-6H3/b10-7+
BLRYFMUVAFRUAS-JXMROGBWSA-N
CCN(\C(CC)=C\C)[Si](C)(C)C
C10H23NSi
CCN(C(CC)=CC)[Si](C)(C)C
null
ethyl[(2E)-pent-2-en-3-yl](trimethylsilyl)amine
null
null
null
InChI=1S/C24H19Cl2FO3/c1-10-6-11(2)18(16(26)7-10)20-22(28)19-17-9-14(13-8-12(27)4-5-15(13)25)24(3,30-17)21(19)23(20)29/h4-9,17,19,21,29H,1-3H3
BLRYQYOVZPVOEF-UHFFFAOYSA-N
CC1=CC(C)=C(C2=C(O)C3C(C4OC3(C)C(=C4)C3=C(Cl)C=CC(F)=C3)C2=O)C(Cl)=C1
C24H19Cl2FO3
CC1=CC(C)=C(C2=C(O)C3C(C4OC3(C)C(=C4)C3=C(Cl)C=CC(F)=C3)C2=O)C(Cl)=C1
null
4-(2-chloro-4,6-dimethylphenyl)-8-(2-chloro-5-fluorophenyl)-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C20H17ClF3N3O4/c1-3-30-19(28)12-5-4-6-14(21)13(12)11-31-18-7-8-27(26-18)15-10-25-17(20(22,23)24)9-16(15)29-2/h4-10H,3,11H2,1-2H3
BLSCLCGITNZHHE-UHFFFAOYSA-N
CCOC(=O)C1=C(COC2=NN(C=C2)C2=CN=C(C=C2OC)C(F)(F)F)C(Cl)=CC=C1
C20H17ClF3N3O4
CCOC(=O)C1=C(COC2=NN(C=C2)C2=CN=C(C=C2OC)C(F)(F)F)C(Cl)=CC=C1
null
ethyl 3-chloro-2-[({1-[4-methoxy-6-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]benzoate
null
null
null
InChI=1S/C25H21ClF6N4O4/c1-4-13-21(38-5-2)12-40-22(13)14-9-17(25(30,31)32)20(10-18(14)26)39-11-15-16(24(27,28)29)7-6-8-19(15)36-23(37)35(3)33-34-36/h6-10,12H,4-5,11H2,1-3H3
BLSDISHDDJVMMV-UHFFFAOYSA-N
CCOC1=COC(=C1CC)C1=CC(=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C25H21ClF6N4O4
CCOC1=COC(=C1CC)C1=CC(=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
null
1-(2-{[5-chloro-4-(4-ethoxy-3-ethylfuran-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16Br2F3N3O5/c1-3-5-30-17(29)31-12-8-24-26(4-2)16(28)13(12)15(27)25-14-10(19)6-9(7-11(14)20)18(21,22)23/h6-8H,3-5H2,1-2H3,(H,25,27)
BLSHIASMMWKPMI-UHFFFAOYSA-N
CCCOC(=O)OC1=C(C(=O)NC2=C(Br)C=C(C=C2Br)C(F)(F)F)C(=O)N(CC)N=C1
C18H16Br2F3N3O5
null
null
5-{[2,6-dibromo-4-(trifluoromethyl)phenyl]carbamoyl}-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propyl carbonate
null
null
null
InChI=1S/C15H16F2N4O2/c16-7-4-8-12(10(11(7)17)13(18)22)20-14(19-8)9-5-23-6-15(21-9)2-1-3-15/h4,9,21H,1-3,5-6H2,(H2,18,22)(H,19,20)
BLSVJHBYDSHODZ-UHFFFAOYSA-N
NC(=O)C1=C2NC(=NC2=CC(F)=C1F)C1COCC2(CCC2)N1
C15H16F2N4O2
null
null
5,6-difluoro-2-{8-oxa-5-azaspiro[3.5]nonan-6-yl}-1H-1,3-benzodiazole-7-carboxamide
null
null
null
InChI=1S/C12H9ClF3N3O2/c1-18-9(12(14,15)16)5-10(20)19(11(18)21)8-3-2-6(13)4-7(8)17/h2-5H,17H2,1H3
BLSZQUFUXZRWCU-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=C(N)C=C(Cl)C=C1
C12H9ClF3N3O2
CN1C(=CC(=O)N(C1=O)C2=C(C=C(C=C2)Cl)N)C(F)(F)F
3-(2-amino-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
3-(2-amino-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001516","CHEMONTID:0001517","CHEMONTID:0000323","CHEMONTID:000245...
{"ca":1,"cn":2,"ep":2,"jp":1,"tw":1,"us":4,"wo":1}
null
InChI=1S/C20H25N7O4/c1-13-8-7-11-17(27-20(28)26(3)24-25-27)16(13)12-29-19(22-18-21-14(2)31-23-18)30-15-9-5-4-6-10-15/h7-8,11,15H,4-6,9-10,12H2,1-3H3
BLTAYHPXFQHTJE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OC2CCCCC2)=NC2=NOC(C)=N2)C(C)=CC=C1
C20H25N7O4
null
null
1-(2-{[(cyclohexyloxy)[(5-methyl-1,2,4-oxadiazol-3-yl)imino]methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H26ClF2N3O2S/c1-6-15-8-7-9-18(28-24(33)31-5)17(15)12-32-19-11-13(2)16(10-14(19)3)21-20(23(26)27)22(25)30(4)29-21/h7-11,23H,6,12H2,1-5H3,(H,28,33)
BLTIJWIFMFWOPE-UHFFFAOYSA-N
CCC1=CC=CC(NC(=S)OC)=C1COC1=CC(C)=C(C=C1C)C1=NN(C)C(Cl)=C1C(F)F
C24H26ClF2N3O2S
null
null
N-[2-({4-[5-chloro-4-(difluoromethyl)-1-methyl-1H-pyrazol-3-yl]-2,5-dimethylphenoxy}methyl)-3-ethylphenyl]methoxycarbothioamide
null
null
null
InChI=1S/C25H30N6O4S/c1-17(2)35-24(33)20-16-26-25(36-20)29-21-15-22(28-18(3)27-21)31-11-9-30(10-12-31)13-14-34-23(32)19-7-5-4-6-8-19/h4-8,15-17H,9-14H2,1-3H3,(H,26,27,28,29)
BLTJOYACWIDNED-UHFFFAOYSA-N
CC(C)OC(=O)C1=CN=C(NC2=CC(=NC(C)=N2)N2CCN(CCOC(=O)C3=CC=CC=C3)CC2)S1
C25H30N6O4S
CC1=NC(=CC(=N1)NC2=NC=C(S2)C(=O)OC(C)C)N3CCN(CC3)CCOC(=O)C4=CC=CC=C4
propan-2-yl 2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
propan-2-yl 2-[(6-{4-[2-(benzoyloxy)ethyl]piperazin-1-yl}-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylate
{"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0002007","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0002635","CHEMONTID:0001262","CHEMONTID:0003357","CHEMONTID:0004003","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:000394...
{"cn":1,"jp":2}
null
InChI=1S/C20H24BrFN4O2/c1-27-18-11-26(7-6-16(18)22)13-4-2-12(3-5-13)25-20-19(21)15-8-14(9-23)28-17(15)10-24-20/h8,10,12-13,16,18H,2-7,11H2,1H3,(H,24,25)/t12-,13-,16-,18-/m0/s1
BLTQHRHGIUOBNY-YFPWBOGZSA-N
CO[C@H]1CN(CC[C@@H]1F)[C@H]1CC[C@@H](CC1)NC1=NC=C2OC(=CC2=C1Br)C#N
C20H24BrFN4O2
COC1CN(CCC1F)C1CCC(CC1)NC1=NC=C2OC(=CC2=C1Br)C#N
null
4-bromo-5-{[(1r,4r)-4-[(3S,4S)-4-fluoro-3-methoxypiperidin-1-yl]cyclohexyl]amino}furo[2,3-c]pyridine-2-carbonitrile
null
null
null
InChI=1S/C37H63N11O11S/c1-19(2)15-23(45-33(54)24(16-28(40)49)43-29(50)17-41-31(52)22(9-5-6-12-38)44-30(51)20(3)39)32(53)46-25(18-60)35(56)48-14-8-11-27(48)36(57)47-13-7-10-26(47)34(55)42-21(4)37(58)59/h19-27,60H,5-18,38-39H2,1-4H3,(H2,40,49)(H,41,52)(H,42,55)(H,43,50)(H,44,51)(H,45,54)(H,46,53)(H,58,59)/t20-,21-,22-,23...
BLTSQTOWWIULSP-APGJSSKUSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
C37H63N11O11S
null
null
(2S)-2-{[(2S)-1-[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanamido]acetamido}-3-carbamoylpropanamido]-4-methylpentanamido]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanoic acid
null
null
null
InChI=1S/C11H11NO2/c1-14-11-5-3-10(4-6-11)9-12-7-2-8-13/h2-9H,1H3
BLTUTRNNYVFCKL-UHFFFAOYSA-N
COC1=CC=C(C=NC=CC=O)C=C1
C11H11NO2
null
null
3-{[(4-methoxyphenyl)methylidene]amino}prop-2-enal
null
null
null