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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C18H19ClO4S/c1-3-12-10-24-11-15(12)9-23-16-4-5-17(19)13(7-16)6-14(8-20)18(21)22-2/h4-5,7-8,10-11,20H,3,6,9H2,1-2H3
APBJCXJWZCUXKI-UHFFFAOYSA-N
CCC1=CSC=C1COC1=CC=C(Cl)C(CC(=CO)C(=O)OC)=C1
C18H19ClO4S
null
null
methyl 2-({2-chloro-5-[(4-ethylthiophen-3-yl)methoxy]phenyl}methyl)-3-hydroxyprop-2-enoate
null
null
null
InChI=1S/C18H16Cl2N2S2/c19-10-4-6-14-12(8-10)21-18-16(23-14)2-1-3-17(18)24-15-7-5-11(20)9-13(15)22-18/h4-9,16-17,21-22H,1-3H2/t16-,17+,18?
APBUMCLYKWUKBD-JWTNVVGKSA-N
[H][C@@]12CCC[C@]3([H])SC4=CC=C(Cl)C=C4NC13NC1=CC(Cl)=CC=C1S2
C18H16Cl2N2S2
null
null
(8aR,14bS)-2,12-dichloro-6,7,8,8a,14,14b-hexahydro-H-5,9-dithia-,14-diazapentaphene
null
null
null
InChI=1S/C22H22BrF3N2O5S/c1-33-12-28-10-9-14(13-7-8-15(22(24,25)26)18(11-13)34(2,31)32)19(21(28)30)20(29)27-17-6-4-3-5-16(17)23/h3-8,11,14,19H,9-10,12H2,1-2H3,(H,27,29)
APBZKYGKIKCXIX-UHFFFAOYSA-N
COCN1CCC(C(C(=O)NC2=C(Br)C=CC=C2)C1=O)C1=CC(=C(C=C1)C(F)(F)F)[S](C)(=O)=O
C22H22BrF3N2O5S
null
null
N-(2-bromophenyl)-4-[3-methanesulfonyl-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C11H9BrFNO2/c1-14-9-3-2-6(13)4-7(9)8(11(14)12)5-10(15)16/h2-4H,5H2,1H3,(H,15,16)
APCAETXOJONOER-UHFFFAOYSA-N
CN1C2=C(C=C(C=C2)F)C(=C1Br)CC(=O)O
C11H9BrFNO2
CN1C2=C(C=C(C=C2)F)C(=C1Br)CC(=O)O
2-(2-bromo-5-fluoro-1-methylindol-3-yl)acetic acid
2-(2-bromo-5-fluoro-1-methyl-1H-indol-3-yl)acetic acid
null
null
null
InChI=1S/2C14H36N2PSi2.2Cu.2O/c2*1-13(2,3)17(14(4,5)6,15-18(7,8)9)16-19(10,11)12;;;;/h2*1-12H3;;;;/q2*-1;2*+3;2*-2
APCAUDPTBYFZLZ-UHFFFAOYSA-N
CC(C)(C)[P]1(=[N]([Si](C)(C)C)[Cu+3]2([O--][Cu+3]3([O--]2)[N-]([Si](C)(C)C)[P](=[N]3[Si](C)(C)C)(C(C)(C)C)C(C)(C)C)[N-]1[Si](C)(C)C)C(C)(C)C |(3.79,9.13,;2.46,8.36,;1.69,9.69,;1.13,7.59,;4,5.69,;4.77,4.36,;4.37,2.87,;3.97,1.38,;2.88,3.27,;5.86,2.47,;6.1,5.13,;7.44,5.9,;8.21,4.56,;6.87,3.79,;9.54,5.33,;9.94,6.82,;10.34,...
C28H72Cu2N4O2P2Si4
null
null
null
null
null
null
InChI=1S/C42H68O15/c1-37(2)15-21-20-7-8-25-38(3)11-10-27(56-34-32(51)30(49)28(47)22(17-43)54-34)39(4,19-45)24(38)9-12-41(25,6)40(20,5)13-14-42(21,16-26(37)46)36(53)57-35-33(52)31(50)29(48)23(18-44)55-35/h7,21-35,43-52H,8-19H2,1-6H3
APCGQAFBMYYDJX-UHFFFAOYSA-N
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O
C42H68O15
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O
null
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
null
null
null
InChI=1S/C22H29Cl2N3O/c1-21(2,3)11-12-22(14-5-6-14)13-27(15-7-8-15)20(26-28-4)25-17-10-9-16(23)19(24)18(17)22/h9-12,14-15H,5-8,13H2,1-4H3,(H,25,26)/t22-/m0/s1
APCIIMMMSZKSBA-QFIPXVFZSA-N
CON=C1NC2=CC=C(Cl)C(Cl)=C2[C@](CN1C1CC1)(C=CC(C)(C)C)C1CC1
C22H29Cl2N3O
CON=C1NC2=CC=C(Cl)C(Cl)=C2C(CN1C1CC1)(C=CC(C)(C)C)C1CC1
null
(5R)-6,7-dichloro-3,5-dicyclopropyl-5-(3,3-dimethylbut-1-en-1-yl)-N-methoxy-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-imine
null
null
null
InChI=1S/C41H30O8/c1-26(2)18-23-32-34(48-40(44)29-14-8-4-9-15-29)24-35(49-41(45)30-16-10-5-11-17-30)36-37(42)33(25-46-38(32)36)27-19-21-31(22-20-27)47-39(43)28-12-6-3-7-13-28/h3-17,19-22,24-25H,1,18,23H2,2H3
APCKWLXZGKTKLG-UHFFFAOYSA-N
CC(=C)CCC1=C2OC=C(C(=O)C2=C(OC(=O)C2=CC=CC=C2)C=C1OC(=O)C1=CC=CC=C1)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1
C41H30O8
null
null
7-(benzoyloxy)-3-[4-(benzoyloxy)phenyl]-8-(3-methylbut-3-en-1-yl)-4-oxo-4H-chromen-5-yl benzoate
null
null
null
InChI=1S/C29H30F2N4O3/c1-38-24-10-13-33-22(25(24)26(31)27(32)36)9-12-28(37)11-8-19-14-23-17(15-29(19,28)18-2-3-18)16-34-35(23)21-6-4-20(30)5-7-21/h4-7,10,13-14,16,18,26,37H,2-3,8-9,11-12,15H2,1H3,(H2,32,36)/t26?,28-,29-/m1/s1
APCNVQVAXYKDGE-UDBPPPDTSA-N
COC1=CC=NC(CC[C@]2(O)CCC3=CC4=C(C[C@]23C2CC2)C=NN4C2=CC=C(F)C=C2)=C1C(F)C(N)=O
C29H30F2N4O3
COC1=CC=NC(CCC2(O)CCC3=CC4=C(CC23C2CC2)C=NN4C2=CC=C(F)C=C2)=C1C(F)C(N)=O
2-[2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-4-methoxypyridin-3-yl]-2-fluoroacetamide
2-(2-{2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl]ethyl}-4-methoxypyridin-3-yl)-2-fluoroacetamide
null
{"us":1}
null
InChI=1S/C27H51BO5Si2/c1-22(2,3)34(11,12)29-19-26-15-16-27(31-26,20-30-35(13,14)23(4,5)6)18-21(17-26)28-32-24(7,8)25(9,10)33-28/h15-17H,18-20H2,1-14H3
APCQWIHQLHPHTG-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OCC12CC(=CC(CO[Si](C)(C)C(C)(C)C)(O1)C=C2)B1OC(C)(C)C(C)(C)O1
C27H51BO5Si2
CC(C)(C)[Si](C)(C)OCC12CC(=CC(CO[Si](C)(C)C(C)(C)C)(O1)C=C2)B1OC(C)(C)C(C)(C)O1
tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxabicyclo[3.2.1]octa-2,6-dien-1-yl]methoxy]-dimethylsilane
tert-butyl[(5-{[(tert-butyldimethylsilyl)oxy]methyl}-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl)methoxy]dimethylsilane
null
null
null
InChI=1S/C17H20N4O2S/c1-13(15-8-5-6-11-19-15)21(4)24(22,23)17-10-7-9-16(20(2)3)14(17)12-18/h5-11,13H,1-4H3
APCRTIMMYPMTGK-UHFFFAOYSA-N
CC(N(C)[S](=O)(=O)C1=C(C#N)C(=CC=C1)N(C)C)C1=CC=CC=N1
C17H20N4O2S
null
null
2-cyano-3-(dimethylamino)-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C12H10OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-7,13H,8H2,1H3
APCVAJQBZZMWEY-UHFFFAOYSA-N
CC#CC1=CC=C(S1)C2=CC=C(S2)CO
C12H10OS2
CC#CC1=CC=C(S1)C2=CC=C(S2)CO
[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]methanol
[5'-(prop-1-yn-1-yl)-[2,2'-bithiophen]-5-yl]methanol
{"alternativeParents":["CHEMONTID:0003481","CHEMONTID:0004144","CHEMONTID:0000286","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0002021","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substituents":["Bithiophene","2,5-disubstituted ...
null
null
InChI=1S/C22H23NO8/c1-28-19(24)13-11-16(20(25)29-2)23-14-8-6-5-7-12(14)9-10-15(23)18(22(27)31-4)17(13)21(26)30-3/h5-8,16H,9-11H2,1-4H3
APCVUANTDJQNHH-UHFFFAOYSA-N
COC(=O)C1CC(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2CCC3=CC=CC=C3N12
C22H23NO8
null
null
7,8,9,11-tetramethyl 5H,6H,10H,11H-azepino[1,2-a]quinoline-7,8,9,11-tetracarboxylate
null
null
null
InChI=1S/C28H32FN7O2/c1-34-13-15-8-23(25(38-3)12-22(15)32-34)31-28(37)26-21(29)11-24(20-14-35(2)33-27(20)26)36-18-6-7-19(36)10-17(9-18)30-16-4-5-16/h8,11-14,16-19,30H,4-7,9-10H2,1-3H3,(H,31,37)
APDALWXWUDFBFH-UHFFFAOYSA-N
COC1=CC2=NN(C)C=C2C=C1NC(=O)C1=C(F)C=C(N2C3CCC2CC(C3)NC2CC2)C2=CN(C)N=C12
C28H32FN7O2
COC1=CC2=NN(C)C=C2C=C1NC(=O)C1=C(F)C=C(N2C3CCC2CC(C3)NC2CC2)C2=CN(C)N=C12
null
4-[3-(cyclopropylamino)-8-azabicyclo[3.2.1]octan-8-yl]-6-fluoro-N-(6-methoxy-2-methyl-2H-indazol-5-yl)-2-methyl-2H-indazole-7-carboxamide
null
null
null
InChI=1S/C19H20F3N7O4S/c1-5-34-16(15-9-12(3)25-33-15)23-24-17(32-19(20,21)22)31-10-13-11(2)7-6-8-14(13)29-18(30)28(4)26-27-29/h6-9H,5,10H2,1-4H3
APDAQRXWWRWEJM-UHFFFAOYSA-N
CCSC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)OC(F)(F)F)C1=CC(C)=NO1
C19H20F3N7O4S
null
null
1-{2-[({2-[(ethylsulfanyl)(3-methyl-1,2-oxazol-5-yl)methylidene]hydrazin-1-ylidene}(trifluoromethoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H21ClN4O3S2/c1-13-20(32-4)12-30-21(13)14-8-9-18(16(23)10-14)29-11-15-17(6-5-7-19(15)31-3)27-22(28)26(2)24-25-27/h5-10,12H,11H2,1-4H3
APDBDONRVIIYCD-UHFFFAOYSA-N
CSC1=COC(=C1C)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C22H21ClN4O3S2
null
null
1-[2-({2-chloro-4-[3-methyl-4-(methylsulfanyl)furan-2-yl]phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C45H29N/c1-3-11-30(12-4-1)34-23-25-40-42(28-34)46-43-29-35(31-13-5-2-6-14-31)24-26-41(43)45(40)33-21-19-32(20-22-33)44-38-17-9-7-15-36(38)27-37-16-8-10-18-39(37)44/h1-29H
APDDYTXYTOLGHL-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC2=NC3=C(C=CC(=C3)C3=CC=CC=C3)C(C3=CC=C(C=C3)C3=C4C=CC=CC4=CC4=C3C=CC=C4)=C2C=C1
C45H29N
null
null
9-[4-(anthracen-9-yl)phenyl]-3,6-diphenylacridine
null
null
null
InChI=1S/C26H25F3N6O3S/c1-4-39(37,38)22-11-17(16-5-7-19(8-6-16)33(2)3)12-30-23(22)21-15-34(20-9-10-20)25(32-24(21)36)35-14-18(13-31-35)26(27,28)29/h5-8,11-15,20H,4,9-10H2,1-3H3
APDJRJZWZYZCMK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=C(C=C1)N(C)C)C1=CN(C2CC2)C(=NC1=O)N1C=C(C=N1)C(F)(F)F
C26H25F3N6O3S
null
null
1-cyclopropyl-5-{5-[4-(dimethylamino)phenyl]-3-(ethanesulfonyl)pyridin-2-yl}-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H16BrF3N6O/c1-12-10-17(32-11-28-21(31-32)22(24,25)26)13(2)29-18(12)14-6-3-4-8-16(14)30-20(33)19-15(23)7-5-9-27-19/h3-11H,1-2H3,(H,30,33)
APDKABOPNOORNU-UHFFFAOYSA-N
CC1=C(N=C(C)C(=C1)N1C=NC(=N1)C(F)(F)F)C1=C(NC(=O)C2=C(Br)C=CC=N2)C=CC=C1
C22H16BrF3N6O
null
null
3-bromo-N-(2-{3,6-dimethyl-5-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]pyridin-2-yl}phenyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C19H18O4/c1-19(2,21)17-16(12-7-5-4-6-8-12)14-11-13(18(20)22-3)9-10-15(14)23-17/h4-11,21H,1-3H3
APDKUUWHRPLFKX-UHFFFAOYSA-N
COC(=O)C1=CC=C2OC(=C(C2=C1)C1=CC=CC=C1)C(C)(C)O
C19H18O4
null
null
methyl 2-(2-hydroxypropan-2-yl)-3-phenyl-1-benzofuran-5-carboxylate
null
null
null
InChI=1S/C32H34ClN7O2/c1-34-26-17-21-9-5-6-10-22(21)18-28(26)40-30-24(31(35-2)36-40)13-16-39(32(30)42)27-12-11-23(19-25(27)33)37(3)29(41)20-38-14-7-4-8-15-38/h5-6,9-13,16-19,34H,4,7-8,14-15,20H2,1-3H3,(H,35,36)
APDPSKLGJATBRE-UHFFFAOYSA-N
CNC1=NN(C2=C1C=CN(C2=O)C1=C(Cl)C=C(C=C1)N(C)C(=O)CN1CCCCC1)C1=CC2=C(C=CC=C2)C=C1NC
C32H34ClN7O2
CNC1=NN(C2=C1C=CN(C2=O)C1=C(Cl)C=C(C=C1)N(C)C(=O)CN1CCCCC1)C1=CC2=C(C=CC=C2)C=C1NC
null
N-{3-chloro-4-[3-(methylamino)-1-[3-(methylamino)naphthalen-2-yl]-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}-N-methyl-2-(piperidin-1-yl)acetamide
null
null
null
InChI=1S/C13H10F3N5O4/c1-23-9(22)2-8-17-5-7(24-8)11-18-3-6(4-19-11)10-20-12(25-21-10)13(14,15)16/h3-4,7H,2,5H2,1H3
APDQEIZAITZAQO-UHFFFAOYSA-N
COC(=O)CC1=NCC(O1)C1=NC=C(C=N1)C1=NOC(=N1)C(F)(F)F
C13H10F3N5O4
null
null
methyl 2-(5-{5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl}-4,5-dihydro-1,3-oxazol-2-yl)acetate
null
null
null
InChI=1S/C13H15NO4/c1-4-6-17-12(15)8-11(10(3)9-14)13(16)18-7-5-2/h4-5,11H,1-3,6-8H2
APDRQKWXXQCXCI-UHFFFAOYSA-N
C=CCOC(=O)CC(C(=C)C#N)C(=O)OCC=C
C13H15NO4
null
null
1,4-bis(prop-2-en-1-yl) 2-(1-cyanoeth-1-en-1-yl)butanedioate
null
null
null
InChI=1S/C24H18BrN5O2/c1-14-2-7-20-21(8-14)32-24(29-20)19-13-27-30-23(19)16-3-5-18(6-4-16)28-22(31)10-15-9-17(25)12-26-11-15/h2-9,11-13H,10H2,1H3,(H,27,30)(H,28,31)
APEAIXMCYFZOBQ-UHFFFAOYSA-N
CC1=CC=C2N=C(OC2=C1)C1=CNN=C1C1=CC=C(NC(=O)CC2=CN=CC(Br)=C2)C=C1
C24H18BrN5O2
null
null
2-(5-bromopyridin-3-yl)-N-{4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-3-yl]phenyl}acetamide
null
null
null
InChI=1S/C22H25FN2O5/c1-7-25-21(26)18(19(13(5)24-25)30-22(27)11(2)3)17-14-8-12(4)9-15(23)20(14)29-10-16(17)28-6/h8-9,11H,7,10H2,1-6H3
APEBEAQEKOJUKH-UHFFFAOYSA-N
CCN1N=C(C)C(OC(=O)C(C)C)=C(C1=O)C1=C(COC2=C(F)C=C(C)C=C12)OC
C22H25FN2O5
null
null
1-ethyl-5-(8-fluoro-3-methoxy-6-methyl-2H-chromen-4-yl)-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C7H14O3/c1-5-10-7(2,3)6(8)9-4/h5H2,1-4H3/i1D3,5D2
APEBQUZIAXHQNP-RPIBLTHZSA-N
[2H]C([2H])([2H])C([2H])([2H])OC(C)(C)C(=O)OC
C7H14O3
null
null
methyl 2-[(1,1,2,2,2-²H₅)ethoxy]-2-methylpropanoate
null
null
null
InChI=1S/C91H149N27O29/c1-11-45(6)70(87(143)115-66(41-121)85(141)107-59(25-28-68(125)126)78(134)111-61(33-43(2)3)83(139)118-72(49(10)123)89(145)113-63(35-50-37-100-54-20-13-12-19-52(50)54)82(138)109-60(90(146)147)26-29-69(127)128)116-80(136)56(22-15-17-31-93)104-73(129)46(7)103-81(137)64(36-51-38-98-42-101-51)110-74(13...
APECGAIRJLCGGZ-QXBSKJTCSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC...
C91H149N27O29
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]hexanami...
null
null
null
InChI=1S/C20H17BrF3N3O3S/c1-2-31(29)17-9-12-3-4-14(21)7-13(12)8-15(17)26-5-6-27-16(19(26)28)10-18(25-27)30-11-20(22,23)24/h3-4,7-10H,2,5-6,11H2,1H3
APEDWHDWHXZJQI-UHFFFAOYSA-N
CC[S](=O)C1=CC2=C(C=C(Br)C=C2)C=C1N1CCN2N=C(OCC(F)(F)F)C=C2C1=O
C20H17BrF3N3O3S
null
null
5-[7-bromo-3-(ethanesulfinyl)naphthalen-2-yl]-2-(2,2,2-trifluoroethoxy)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C17H13Cl3F3N3O2S2/c1-3-4-28-16(27)25-30(2)13-9(7-24)14(20)26(15(13)29)12-10(18)5-8(6-11(12)19)17(21,22)23/h5-6,29H,3-4H2,1-2H3
APEDZZBHXVEHFO-UHFFFAOYSA-N
CCCOC(=O)N=[S](C)C1=C(S)N(C(Cl)=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C17H13Cl3F3N3O2S2
null
null
propyl N-({5-chloro-4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-sulfanyl-1H-pyrrol-3-yl}(methyl)-λ⁴-sulfanylidene)carbamate
null
null
null
InChI=1S/C27H30N4O3S2/c1-5-7-24-26(25(35-4)16-36-24)18-12-13-22(23(14-18)33-3)34-15-20-19(17-10-11-17)8-6-9-21(20)31-27(32)30(2)28-29-31/h6,8-9,12-14,16-17H,5,7,10-11,15H2,1-4H3
APEGFULKQKUJDT-UHFFFAOYSA-N
CCCC1=C(C(SC)=CS1)C1=CC(OC)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
C27H30N4O3S2
null
null
1-[3-cyclopropyl-2-({2-methoxy-4-[4-(methylsulfanyl)-2-propylthiophen-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H16FI2N5O3/c1-4-11-6-5-7-16(27-19(28)26(2)24-25-27)13(11)10-30-23-18(29-3)12-8-14(20)17(22)15(21)9-12/h4-9H,1,10H2,2-3H3
APEIFRUHTUKGPA-UHFFFAOYSA-N
COC(=NOCC1=C(C=CC=C1C=C)N1N=NN(C)C1=O)C1=CC(F)=C(I)C(I)=C1
C19H16FI2N5O3
null
null
methyl N-{[2-ethenyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-fluoro-4,5-diiodobenzene-1-carboximidate
null
null
null
InChI=1S/C19H14Cl3NO2S/c1-8-4-12(20)10(11-7-23-16(22)6-13(11)21)5-9(8)17-18(24)14-2-3-15(26-14)19(17)25/h4-7,14-15,24H,2-3H2,1H3
APELOCNBIGIHHJ-UHFFFAOYSA-N
CC1=CC(Cl)=C(C=C1C1=C(O)C2CCC(S2)C1=O)C1=CN=C(Cl)C=C1Cl
C19H14Cl3NO2S
null
null
3-[4-chloro-5-(4,6-dichloropyridin-3-yl)-2-methylphenyl]-4-hydroxy-8-thiabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C22H31N3O5S/c1-5-24-12-14-25(15-13-24)16-17-6-8-18(9-7-17)31(26,27)23-19-10-11-20(28-2)22(30-4)21(19)29-3/h6-11,23H,5,12-16H2,1-4H3
APELTMQKXMWMGJ-UHFFFAOYSA-N
CCN1CCN(CC2=CC=C(C=C2)[S](=O)(=O)NC2=C(OC)C(OC)=C(OC)C=C2)CC1
C22H31N3O5S
null
null
4-[(4-ethylpiperazin-1-yl)methyl]-N-(2,3,4-trimethoxyphenyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C24H23FN6O3S/c1-5-16-9-8-10-20(31-24(32)29(4)27-28-31)18(16)14-34-21-12-11-17(13-19(21)25)30-15-26-22(33-6-2)23(30)35-7-3/h1,8-13,15H,6-7,14H2,2-4H3
APELWFUGSYYJEF-UHFFFAOYSA-N
CCOC1=C(SCC)N(C=N1)C1=CC(F)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1
C24H23FN6O3S
null
null
1-[2-({4-[4-ethoxy-5-(ethylsulfanyl)-1H-imidazol-1-yl]-2-fluorophenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H33F2N3O4/c1-3-9-21(2,16-28)26-19(29)18(25-20(30)27-10-12-31-13-11-27)15-22(23,24)14-17-7-5-4-6-8-17/h4-8,18,28H,3,9-16H2,1-2H3,(H,25,30)(H,26,29)/t18-,21-/m0/s1
APEMYLBJOUJZNQ-RXVVDRJESA-N
CCC[C@@](C)(CO)NC(=O)[C@H](CC(CC1=CC=CC=C1)(F)F)NC(=O)N2CCOCC2
C22H33F2N3O4
CCCC(C)(CO)NC(=O)C(CC(CC1=CC=CC=C1)(F)F)NC(=O)N2CCOCC2
N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-2-methylpentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide
(2S)-4,4-difluoro-N-[(2S)-1-hydroxy-2-methylpentan-2-yl]-2-[(morpholine-4-carbonyl)amino]-5-phenylpentanamide
null
{"cn":1,"jp":2}
null
InChI=1S/C45H80N14O16S/c1-22(2)21-31(42(72)59-35(24(4)60)43(73)57-30(44(74)75)13-16-34(64)65)58-40(70)27(11-14-32(48)61)53-36(66)23(3)52-38(68)26(10-8-19-51-45(49)50)55-41(71)29(17-20-76-5)56-39(69)28(12-15-33(62)63)54-37(67)25(47)9-6-7-18-46/h22-31,35,60H,6-21,46-47H2,1-5H3,(H2,48,61)(H,52,68)(H,53,66)(H,54,67)(H,55,7...
APEQFGCGSOVAMS-CVKDEVCKSA-N
CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C45H80N14O16S
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2,6-diaminohexanamido]butanamido]-4-(methylsulfanyl)butanamido]pentanamido]propanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-hydroxybutanamido]pentanedioic acid
null
null
null
InChI=1S/C21H24N4O3/c1-14-11-20-22-15(2)13-25(20)23-21(14)24-7-5-16(6-8-24)28-17-3-4-18-19(12-17)27-10-9-26-18/h3-4,11-13,16H,5-10H2,1-2H3
APEUZJJHHGRQEL-UHFFFAOYSA-N
CC1=CC2=NC(=CN2N=C1N3CCC(CC3)OC4=CC5=C(C=C4)OCCO5)C
C21H24N4O3
CC1=CC2=NC(=CN2N=C1N3CCC(CC3)OC4=CC5=C(C=C4)OCCO5)C
6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-2,7-dimethylimidazo[1,2-b]pyridazine
4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-{2,7-dimethylimidazo[1,2-b]pyridazin-6-yl}piperidine
null
null
null
InChI=1S/4C6H5.C5H8O4.Sb/c4*1-2-4-6-5-3-1;1-2-9-5(8)3-4(6)7;/h4*1-5H;2-3H2,1H3,(H,6,7);/q;;;;;+1/p-1
APEWBVCTPQWLHR-UHFFFAOYSA-M
CCOC(=O)CC(=O)O[Sb](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:12,14,19,21,26,28,33,35,t:10,17,24,31,(17.66,3.64,;16.43,2.93,;15.2,3.64,;13.98,2.93,;13.98,1.51,;12.75,3.64,;11.52,2.93,;11.52,1.51,;7.57,5.14,;5.12,3.72,;7.57,2.31,;7.57,.77,;8.91,,;10.24,.77,;10.24,2.31,;8.91,3.08,;2.67,2.31,;1.34,3.08,;,2.31,;...
C29H27O4Sb
null
null
1-ethyl 3-tetraphenylstibanyl propanedioate
null
null
null
InChI=1S/C16H17ClN4O2S2/c1-16(2,15(22)20-3-5-25(23)6-4-20)21-8-11(7-18)14(19-21)12-9-24-10-13(12)17/h8-10H,3-6H2,1-2H3
APEXEOZJUPEANP-UHFFFAOYSA-N
CC(C)(N1C=C(C#N)C(=N1)C1=CSC=C1Cl)C(=O)N1CC[S](=O)CC1
C16H17ClN4O2S2
null
null
3-(4-chlorothiophen-3-yl)-1-[2-methyl-1-oxo-1-(1-oxo-1λ⁴-thiomorpholin-4-yl)propan-2-yl]-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C17H18ClNO3S/c1-5-13(17(20)19-3)22-14-8-11(6-7-12(14)18)16-15(21-4)10(2)9-23-16/h5-9H,1-4H3,(H,19,20)/b13-5-
APEXYWPZYAVOAT-ACAGNQJTSA-N
CNC(=O)C(\OC1=C(Cl)C=CC(=C1)C1=C(OC)C(C)=CS1)=C\C
C17H18ClNO3S
null
null
(2Z)-2-[2-chloro-5-(3-methoxy-4-methylthiophen-2-yl)phenoxy]-N-methylbut-2-enamide
null
null
null
InChI=1S/C33H39ClF3N5O3/c1-40(2)19-22-15-23-16-25(34)8-9-29(23)42(20-22)31(44)28(17-24-18-38-27-6-4-3-5-26(24)27)39-30(43)10-7-21-11-13-41(14-12-21)32(45)33(35,36)37/h3-6,8-9,16,18,21-22,28,38H,7,10-15,17,19-20H2,1-2H3,(H,39,43)/t22-,28-/m1/s1
APEYZWNSSPWJSQ-SKCUWOTOSA-N
CN(C)C[C@H]1CC2=C(C=CC(=C2)Cl)N(C1)C(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)CCC5CCN(CC5)C(=O)C(F)(F)F
C33H39ClF3N5O3
CN(C)CC1CC2=C(C=CC(=C2)Cl)N(C1)C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CCC5CCN(CC5)C(=O)C(F)(F)F
N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanamide
N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroquinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanamide
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0000183","CHEMONTID:0002309","CHEMONTID:0004196","CHEMONTID:0001715","CHEMONTID:0000335","CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:0001030","CHEMONTID:0000331","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0004...
{"jp":1,"ep":2,"ca":1}
null
InChI=1S/C26H27F3N2O2S/c1-15(2)31-14-21(25(33)30-13-18-9-10-22(34-5)16(3)11-18)24(32)23(17(31)4)19-7-6-8-20(12-19)26(27,28)29/h6-12,14-15H,13H2,1-5H3,(H,30,33)
APFCUNHVYZNRHC-UHFFFAOYSA-N
CSC1=C(C)C=C(CNC(=O)C2=CN(C(C)C)C(C)=C(C2=O)C2=CC(=CC=C2)C(F)(F)F)C=C1
C26H27F3N2O2S
CC1=C(C=CC(=C1)CNC(=O)C2=CN(C(=C(C2=O)C3=CC(=CC=C3)C(F)(F)F)C)C(C)C)SC
6-methyl-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
6-methyl-N-{[3-methyl-4-(methylsulfanyl)phenyl]methyl}-4-oxo-1-(propan-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0002253","CHEMONTID:0002359","CHEMONTID:0001091","CHEMONTID:0003863","CHEMONTID:0000367","CHEMONTID:0004152","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003487","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:000...
{"wo":1,"ep":1,"us":3}
null
InChI=1S/C26H29BrN8O2/c1-26(24(37)29-2)9-8-17(13-26)31-25-30-14-19-22(27)33-35(23(19)32-25)18-11-15(5-4-10-28)21-16(12-18)6-7-20(36)34(21)3/h11-12,14,17H,4-9,13H2,1-3H3,(H,29,37)(H,30,31,32)/t17-,26-/m1/s1
APFKZTJEWASZSW-WGDIFIGCSA-N
C[C@]1(CC[C@H](C1)NC2=NC=C3C(=N2)N(N=C3Br)C4=CC5=C(C(=C4)CCC#N)N(C(=O)CC5)C)C(=O)NC
C26H29BrN8O2
CC1(CCC(C1)NC2=NC=C3C(=N2)N(N=C3Br)C4=CC5=C(C(=C4)CCC#N)N(C(=O)CC5)C)C(=O)NC
cis-(1R,3R)-3-[[3-bromo-1-[8-(2-cyanoethyl)-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
(1R,3R)-3-({3-bromo-1-[8-(2-cyanoethyl)-1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-N,1-dimethylcyclopentane-1-carboxamide
null
null
null
InChI=1S/C23H24FN7O3/c1-6-33-22-25-21(24)30(26-22)16-10-11-20(15(4)12-16)34-13-18-17(14(2)3)8-7-9-19(18)31-23(32)29(5)27-28-31/h7-12H,2,6,13H2,1,3-5H3
APFOAEZZSRTDOT-UHFFFAOYSA-N
CCOC1=NN(C(F)=N1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1
C23H24FN7O3
null
null
1-(2-{[4-(3-ethoxy-5-fluoro-1H-1,2,4-triazol-1-yl)-2-methylphenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H40N4O4S/c1-2-10-36-23-22(24(32)29-21-19-12-17-11-18(14-19)15-20(21)13-17)35-30-25(23)34-16-27(4-3-5-27)26(33)31-8-6-28-7-9-31/h17-21,28H,2-16H2,1H3,(H,29,32)
APFRPQWYLHRCDN-UHFFFAOYSA-N
CCCSC1=C(ON=C1OCC1(CCC1)C(=O)N1CCNCC1)C(=O)NC1C2CC3CC(C2)CC1C3
C27H40N4O4S
null
null
N-(adamantan-2-yl)-3-{[1-(piperazine-1-carbonyl)cyclobutyl]methoxy}-4-(propylsulfanyl)-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C5H4F3NOS/c6-5(7,8)4(10)3-1-11-2-9-3/h1-2,4,10H
APFSEMUFTXFEBW-UHFFFAOYSA-N
OC(C1=CSC=N1)C(F)(F)F
C5H4F3NOS
C1=C(N=CS1)C(C(F)(F)F)O
2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethanol
2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethan-1-ol
{"alternativeparents":["CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0002609","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0003073","CHEMONTID:0001027"],"class":"CHEMONTID:0000436","directparent":"CHEMONTID:0000095","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
{"cn":1,"tw":1,"us":2}
null
InChI=1S/In/i1+20
APFVFJFRJDLVQX-FVECKRKMSA-N
[135In]
In
[In]
indium-135
(¹³⁵In)indigane
null
null
null
InChI=1S/C22H22BrN3O6/c1-30-22-20(23)9-15(12-25-22)19(11-24)18(14-4-2-5-16(8-14)26(28)29)10-21(27)32-13-17-6-3-7-31-17/h2,4-5,8-9,12,17-19H,3,6-7,10,13H2,1H3/t17?,18-,19+/m1/s1
APFWPAIKQBVLPA-OEJWPPSYSA-N
COC1=NC=C(C=C1Br)[C@H](C#N)[C@H](CC(=O)OCC1CCCO1)C1=CC(=CC=C1)[N](=O)=O
C22H22BrN3O6
null
null
(oxolan-2-yl)methyl (3S,4R)-4-(5-bromo-6-methoxypyridin-3-yl)-4-cyano-3-(3-nitrophenyl)butanoate
null
null
null
InChI=1S/C15H12N4OS/c1-8(2)9-3-4-12-10(5-9)13-11(6-16-12)14(20)19-15(21-13)17-7-18-19/h3-8H,1-2H3
APFYFYCMJQUZAV-UHFFFAOYSA-N
CC(C)C1=CC=C2N=CC3=C(SC4=NC=NN4C3=O)C2=C1
C15H12N4OS
null
null
4-(propan-2-yl)-17-thia-8,12,13,15-tetraazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(10),2,4,6,8,13,15-heptaen-11-one
null
null
null
InChI=1S/C27H44N10O12.HNO3/c1-9-27(45,8-34-37-22(44)10-3-5-33-6-4-10)21(49-23-14(32-2)18(42)15(39)11(7-38)47-23)24(46-9)48-20-13(36-26(30)31)16(40)12(35-25(28)29)17(41)19(20)43;2-1(3)4/h3-6,8-9,11-21,23-24,32,38-43,45H,7H2,1-2H3,(H,37,44)(H4,28,29,35)(H4,30,31,36);(H,2,3,4)
APGISWXTWNCCHT-UHFFFAOYSA-N
O[N](=O)=O.CNC1C(O)C(O)C(CO)OC1OC1C(OC2C(O)C(O)C(NC(N)=N)C(O)C2NC(N)=N)OC(C)C1(O)C=NNC(=O)C1=CC=NC=C1
C27H45N11O15
null
null
N-{3-carbamimidamido-4-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-5-methyl-4-({[(pyridin-4-yl)formamido]imino}methyl)oxolan-2-yl)oxy]-2,5,6-trihydroxycyclohexyl}guanidine; nitric acid
null
null
null
InChI=1S/C17H12F5N5O2/c18-14(19)11-7-24-16(25-8-11)28-12-5-10(9-1-2-9)6-23-15(12)27-4-3-13(26-27)29-17(20,21)22/h3-9,14H,1-2H2
APGMWQPHDMUDRT-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=CC(=C2)C2CC2)N2C=CC(OC(F)(F)F)=N2)N=C1
C17H12F5N5O2
null
null
2-({5-cyclopropyl-2-[3-(trifluoromethoxy)-1H-pyrazol-1-yl]pyridin-3-yl}oxy)-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C19H21FN2O5/c1-24-13-9-21-18(22-10-13)26-17-14(20)7-8-15-16(17)19(23,11-25-15)27-12-5-3-2-4-6-12/h7-10,12,23H,2-6,11H2,1H3
APGNNYOPMWKNOR-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(OCC3(O)OC3CCCCC3)=CC=C2F)N=C1
C19H21FN2O5
null
null
3-(cyclohexyloxy)-5-fluoro-4-[(5-methoxypyrimidin-2-yl)oxy]-2,3-dihydro-1-benzofuran-3-ol
null
null
null
InChI=1S/C17H26BrF2N3/c1-2-3-10-23(15-5-6-16(18)21-14-15)11-4-9-22-12-7-17(19,20)8-13-22/h5-6,14H,2-4,7-13H2,1H3
APGOFCSYHXDFTA-UHFFFAOYSA-N
CCCCN(CCCN1CCC(F)(F)CC1)C1=CN=C(Br)C=C1
C17H26BrF2N3
null
null
6-bromo-N-butyl-N-[3-(4,4-difluoropiperidin-1-yl)propyl]pyridin-3-amine
null
null
null
InChI=1S/C51H32N2OSe/c1-2-12-36(13-3-1)51-52-47-32-46(42-16-6-7-18-45(42)50(47)55-51)35-23-27-38(28-24-35)53(39-29-30-44-43-17-8-9-20-48(43)54-49(44)31-39)37-25-21-34(22-26-37)41-19-10-14-33-11-4-5-15-40(33)41/h1-32H
APGRWZABPHFSBG-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC2=C1C=CC=C2)C1=CC=C(C=C1)C1=CC2=C([Se]C(=N2)C2=CC=CC=C2)C2=CC=CC=C12
C51H32N2OSe
null
null
N-[4-(naphthalen-1-yl)phenyl]-N-(4-{2-phenylnaphtho[2,1-d][1,3]selenazol-5-yl}phenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C28H30FN5O3/c1-5-6-15-37-30-27(21-10-8-11-23(29)17-21)22-13-14-26(20(3)16-22)36-18-24-19(2)9-7-12-25(24)34-28(35)33(4)31-32-34/h7-14,16-17H,5-6,15,18H2,1-4H3
APGSPJDRBNGBAW-UHFFFAOYSA-N
CCCCON=C(C1=CC(F)=CC=C1)C1=CC(C)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1
C28H30FN5O3
null
null
1-[2-({4-[(butoxyimino)(3-fluorophenyl)methyl]-2-methylphenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H12N2O/c1-12(2)9-6-8(15-3)4-5-10(9)14-11(12)7-13/h4-6H,1-3H3
APGVEYOVUXIFGL-UHFFFAOYSA-N
COC1=CC=C2N=C(C#N)C(C)(C)C2=C1
C12H12N2O
null
null
5-methoxy-3,3-dimethyl-3H-indole-2-carbonitrile
null
null
null
InChI=1S/C23H22O/c1-17-15-21(16-18(2)23(17)24)22(20-11-7-4-8-12-20)14-13-19-9-5-3-6-10-19/h3-16,22,24H,1-2H3/b14-13+
APGWHCPLPAIWAU-BUHFOSPRSA-N
CC1=CC(=CC(C)=C1O)C(\C=C\C1=CC=CC=C1)C1=CC=CC=C1
C23H22O
CC1=CC(=CC(C)=C1O)C(C=CC1=CC=CC=C1)C1=CC=CC=C1
null
4-[(2E)-1,3-diphenylprop-2-en-1-yl]-2,6-dimethylphenol
null
null
null
InChI=1S/C46H69ClN2O12/c1-13-36-46(8,53)40(50)29(4)37(48-57-26-33-21-17-18-22-34(33)47)27(2)24-45(7,55-12)41(30(5)38(54-11)31(6)42(51)59-36)61-43-39(35(49(9)10)23-28(3)58-43)60-44(52)56-25-32-19-15-14-16-20-32/h14-22,27-31,35-36,38-41,43,50,53H,13,23-26H2,1-12H3/t27-,28-,29+,30+,31-,35+,36-,38+,39-,40-,41-,43+,45-,46-/...
APGYLTGEXFHMAE-KRVJAQSGSA-N
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)OCC2=CC=CC=C2)N(C)C)[C@@](C)(C[C@@H](C)C(=NOCC2=C(Cl)C=CC=C2)[C@H](C)[C@@H](O)[C@]1(C)O)OC
C46H69ClN2O12
null
null
benzyl (2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-{[(2-chlorophenyl)methoxy]imino}-14-ethyl-12,13-dihydroxy-4,7-dimethoxy-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradecan-6-yl]oxy}-4-(dimethylamino)-6-methyloxan-3-yl carbonate
null
null
null
InChI=1S/C28H28N4O4/c1-19-9-11-22(12-10-19)27(34)18-23(28(35)32(3)24-7-5-4-6-8-24)17-26(30-31-29)21-13-15-25(16-14-21)36-20(2)33/h4-16,23,26H,17-18H2,1-3H3/t23-,26+/m1/s1
APGZQEATWYOCMV-NQJIZXJYSA-N
CN(C(=O)[C@H](C[C@H](N=[N+]=[N-])C1=CC=C(OC(C)=O)C=C1)CC(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1
C28H28N4O4
null
null
4-[(1S,3R)-1-azido-3-[methyl(phenyl)carbamoyl]-3-[2-(4-methylphenyl)-2-oxoethyl]propyl]phenyl acetate
null
null
null
InChI=1S/C17H20F6INOS2/c1-3-13(11-5-7-12(24)8-6-11)16(20,14(27)25-4-2)28(26)10-9-15(18,19)17(21,22)23/h5-8,13H,3-4,9-10H2,1-2H3,(H,25,27)
APHFBMGXJQOHEQ-UHFFFAOYSA-N
CCNC(=S)C(F)(C(CC)C1=CC=C(I)C=C1)[S](=O)CCC(F)(F)C(F)(F)F
C17H20F6INOS2
CCNC(=S)C(F)(C(CC)C1=CC=C(I)C=C1)S(=O)CCC(F)(F)C(F)(F)F
null
N-ethyl-2-fluoro-3-(4-iodophenyl)-2-(3,3,4,4,4-pentafluorobutanesulfinyl)pentanethioamide
null
null
null
InChI=1S/C33H30N2O2/c1-23(2)25-16-18-28(19-17-25)35-30-20-15-24(10-7-8-13-27-14-9-21-34-27)22-29(30)31(32(37-3)33(35)36)26-11-5-4-6-12-26/h4-23,34H,1-3H3
APHKPQFURHLUHL-UHFFFAOYSA-N
COC1=C(C2=CC=CC=C2)C2=CC(C=CC=CC3=CC=CN3)=CC=C2N(C1=O)C1=CC=C(C=C1)C(C)C
C33H30N2O2
COC1=C(C2=CC=CC=C2)C2=CC(C=CC=CC3=CC=CN3)=CC=C2N(C1=O)C1=CC=C(C=C1)C(C)C
null
3-methoxy-4-phenyl-1-[4-(propan-2-yl)phenyl]-6-[4-(1H-pyrrol-2-yl)buta-1,3-dien-1-yl]-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C27H28N2O/c1-2-19-14-21-15-22(18-30)26-27(12-13-28(16-19)25(21)27)23-10-6-7-11-24(23)29(26)17-20-8-4-3-5-9-20/h3-11,14,18,21,25H,2,12-13,15-17H2,1H3/t21-,25-,27+/m1/s1
APHXUEWFMKXTKR-UELFJHPBSA-N
[H][C@]12N3CC[C@]11C4=CC=CC=C4N(CC4=CC=CC=C4)C1=C(C[C@@]2([H])C=C(CC)C3)C=O
C27H28N2O
[H]C12N3CCC11C4=CC=CC=C4N(CC4=CC=CC=C4)C1=C(CC2([H])C=C(CC)C3)C=O
null
(1S,12S,19R)-8-benzyl-14-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carbaldehyde
null
null
null
InChI=1S/C35H41N9O2/c1-8-32(45)38-28-16-29(31(46-7)17-30(28)44-15-9-10-23(44)21-42(4)5)41-34-36-14-13-27(40-34)25-18-35(2,3)33-24(25)11-12-26(39-33)22-19-37-43(6)20-22/h8,11-14,16-20,23H,1,9-10,15,21H2,2-7H3,(H,38,45)(H,36,40,41)/t23-/m1/s1
APHYSVAIOJDINY-HSZRJFAPSA-N
COC1=C(NC2=NC=CC(=N2)C2=CC(C)(C)C3=NC(=CC=C23)C2=CN(C)N=C2)C=C(NC(=O)C=C)C(=C1)N1CCC[C@@H]1CN(C)C
C35H41N9O2
null
null
N-[5-({4-[7,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-yl}amino)-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
null
null
null
InChI=1S/C9H8O4.C5H11NO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;1-6(2,3)4-5(7)8/h1-5,10-11H,(H,12,13);4H2,1-3H3
APHZJXAYYYDISZ-UHFFFAOYSA-N
C[N+](C)(C)CC(O)=O.OC1=C(O)C=C(C=CC([O-])=O)C=C1
C14H19NO6
C[N+](C)(C)CC(O)=O.OC1=C(O)C=C(C=CC([O-])=O)C=C1
null
(carboxymethyl)trimethylazanium 3-(3,4-dihydroxyphenyl)prop-2-enoate
null
null
null
InChI=1S/C38H70N10O9S/c1-7-23(6)31(34(52)42-19-28(49)45-29(21(2)3)35(53)44-26(38(56)57)14-9-11-17-40)47-36(54)30(22(4)5)46-32(50)25(13-8-10-16-39)43-33(51)27-15-12-18-48(27)37(55)24(41)20-58/h21-27,29-31,58H,7-20,39-41H2,1-6H3,(H,42,52)(H,43,51)(H,44,53)(H,45,49)(H,46,50)(H,47,54)(H,56,57)/t23-,24-,25-,26-,27-,29-,30-,...
APHZKXLNYWLDIH-IYBIRSQRSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
C38H70N10O9S
null
null
(2S)-6-amino-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylbutanamido]-3-methylpentanamido]acetamido}-3-methylbutanamido]hexanoic acid
null
null
null
InChI=1S/C25H28FN5O2S/c1-5-9-23-20(7-3)27-24(34-23)17-12-13-22(16(6-2)14-17)33-15-18-19(26)10-8-11-21(18)31-25(32)30(4)28-29-31/h8,10-14H,5-7,9,15H2,1-4H3
APIDDMYRASCHGC-UHFFFAOYSA-N
CCCC1=C(CC)N=C(S1)C1=CC(CC)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C25H28FN5O2S
null
null
1-(2-{[2-ethyl-4-(4-ethyl-5-propyl-1,3-thiazol-2-yl)phenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C98H117N23O23S4/c1-55-28-32-61(33-29-55)117-148(142,143)67-37-30-59(31-38-67)86(129)100-43-12-23-74-93(136)120-46-14-25-76(120)91(134)103-52-81(125)105-56(2)84(127)110-73(21-6-8-42-102-96(145)108-63-34-39-68(71(49-63)95(138)139)83-69-40-35-65(122)50-78(69)144-79-51-66(123)36-41-70(79)83)90(133)112-75(24-13-44-...
APIFHHUCTYDVNC-YBCRFCGDSA-N
[H][C@@]12CCCN1C(=O)[C@H](CCCNC(=O)C1=CC=C(C=C1)[S](=O)(=O)NC1=CC=C(C)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN1C=C(CCCC(=O)NC3=NN=C(S3)[S](N)(=O)=O)N=N1)NC(=O)CNC(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCNC(=O)C1=CC(NC(=O)C3CCCC3)=CC=C1)NC(=O)[C@H](CCCCNC(=S)NC1=CC(C(O)=O)=C(C=C1)C1=C3C=CC(=O)C=C3OC3=CC(O)=CC=C13)NC(=O)[C@H](C)NC(=...
C98H117N23O23S4
null
null
5-[({4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3-{3-[(3-cyclopentaneamidophenyl)formamido]propyl}-9,24-dimethyl-21-[3-({4-[(4-methylphenyl)sulfamoyl]phenyl}formamido)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-27-[4-(4-{3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]propyl}-1H-1,2,3-triazol-1-yl)butyl]-1,4,7,10,13,19,22,25,28,...
null
null
null
InChI=1S/C25H23F3N4O4/c1-3-20-18(26)12-23(35-20)15-9-10-21(16(11-15)14-7-8-14)34-13-17-19(32-25(33)31(2)29-30-32)5-4-6-22(17)36-24(27)28/h4-6,9-12,14,24H,3,7-8,13H2,1-2H3
APIGAGHLODNCJS-UHFFFAOYSA-N
CCC1=C(F)C=C(O1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1
C25H23F3N4O4
CCC1=C(F)C=C(O1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1
null
1-(2-{[2-cyclopropyl-4-(5-ethyl-4-fluorofuran-2-yl)phenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H20ClNO4/c1-5-25-14-7-13(9-21-10-14)15-8-16(18(20)6-12(15)2)17(11-23-3)19(22)24-4/h6-11H,5H2,1-4H3/b17-11+
APIKJUMIYZRIIE-GZTJUZNOSA-N
CCOC1=CC(=CN=C1)C1=C(C)C=C(Cl)C(=C1)C(=C/OC)\C(=O)OC
C19H20ClNO4
null
null
methyl (2E)-2-[2-chloro-5-(5-ethoxypyridin-3-yl)-4-methylphenyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C11H16ClN3O2S/c1-14-5-2-6-15(8-7-14)18(16,17)10-3-4-11(12)13-9-10/h3-4,9H,2,5-8H2,1H3
APIKVTIQATUVSW-UHFFFAOYSA-N
CN1CCCN(CC1)S(=O)(=O)C2=CN=C(C=C2)Cl
C11H16ClN3O2S
CN1CCCN(CC1)S(=O)(=O)C2=CN=C(C=C2)Cl
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-methyl-1,4-diazepane
1-[(6-chloropyridin-3-yl)sulfonyl]-4-methyl-1,4-diazepane
{"alternativeParents":["CHEMONTID:0004532","CHEMONTID:0002923","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001861","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"ep":4,"il":1,"in":1,"jp":3,"no":1,"us":3,"wo":1}
null
InChI=1S/C9H7FIN3/c10-6-4-13-14(5-6)7-1-2-9(12)8(11)3-7/h1-5H,12H2
APISZIBYUPCNLT-UHFFFAOYSA-N
C1=CC(=C(C=C1N2C=C(C=N2)F)I)N
C9H7FIN3
C1=CC(=C(C=C1N2C=C(C=N2)F)I)N
4-(4-fluoropyrazol-1-yl)-2-iodoaniline
4-(4-fluoro-1H-pyrazol-1-yl)-2-iodoaniline
null
null
null
InChI=1S/C33H33N5O3/c1-33(2,32(39)40)25-10-7-22(8-11-25)30-29(36-31-28(13-14-34-38(30)31)37-15-17-41-18-16-37)24-19-23(20-24)27-12-9-21-5-3-4-6-26(21)35-27/h3-14,23-24H,15-20H2,1-2H3,(H,39,40)/t23-,24-
APIVQYQQNSLEFQ-RQNOJGIXSA-N
CC(C)(C(O)=O)C1=CC=C(C=C1)C1=C(N=C2N1N=CC=C2N1CCOCC1)[C@H]1C[C@@H](C1)C1=NC2=C(C=CC=C2)C=C1
C33H33N5O3
CC(C)(C(=O)O)c1ccc(-c2c([C@H]3C[C@H](c4ccc5ccccc5n4)C3)nc3c(N4CCOCC4)ccnn23)cc1
null
2-methyl-2-{4-[8-(morpholin-4-yl)-2-[(1r,3r)-3-(quinolin-2-yl)cyclobutyl]imidazo[1,2-b]pyridazin-3-yl]phenyl}propanoic acid
null
{"us":2}
null
InChI=1S/C14H13ClN2O2/c1-11(7-13-3-2-6-18-13)8-17-19-10-12-4-5-14(15)16-9-12/h2-9H,10H2,1H3
APIXTSOSBVCORN-UHFFFAOYSA-N
CC(C=NOCC1=CN=C(Cl)C=C1)=CC1=CC=CO1
C14H13ClN2O2
CC(C=NOCC1=CN=C(Cl)C=C1)=CC1=CC=CO1
null
[(6-chloropyridin-3-yl)methoxy][3-(furan-2-yl)-2-methylprop-2-en-1-ylidene]amine
null
null
null
InChI=1S/C18H14F3N9O3S/c1-2-34(32,33)16-14(24-12-7-10(3-4-28(12)16)27-8-11(22)23-9-27)29-5-6-30-13(15(29)31)25-17(26-30)18(19,20)21/h3-9H,2,22H2,1H3
APJCKYIPKIEIJD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(N)=C1)N1C=CN2N=C(N=C2C1=O)C(F)(F)F
C18H14F3N9O3S
null
null
7-[7-(4-amino-1H-imidazol-1-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-2-(trifluoromethyl)-7H,8H-[1,2,4]triazolo[1,5-a]pyrazin-8-one
null
null
null
InChI=1S/C14H14N2O2S/c1-8(18)12-9-3-2-4-10-13(9)16(11(12)7-17)6-5-15-14(10)19/h2-4,17H,5-7H2,1H3,(H,15,19)
APJDDSGXYBEGSD-UHFFFAOYSA-N
CC(=O)C1=C(CO)N2CCNC(=S)C3=C2C1=CC=C3
C14H14N2O2S
null
null
1-[2-(hydroxymethyl)-9-sulfanylidene-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-3-yl]ethan-1-one
null
null
null
InChI=1S/C14H21ClN4O3S/c1-11-10-12(2)17-13(16-11)19-7-9-23(20,21)14(18-19)22-8-5-3-4-6-15/h10H,3-9H2,1-2H3
APJFUNGFEFWPGQ-UHFFFAOYSA-N
CC1=CC(C)=NC(=N1)N1CC[S](=O)(=O)C(OCCCCCCl)=N1
C14H21ClN4O3S
null
null
2-[(5-chloropentyl)oxy]-4-(4,6-dimethylpyrimidin-2-yl)-5,6-dihydro-4H-1λ⁶,3,4-thiadiazine-1,1-dione
null
null
null
InChI=1S/C9H11N3OS/c14-7-10-8-5-11-12(6-8)9-3-1-2-4-13-9/h5-6,9H,1-4H2
APJHBPHGKNJVGG-UHFFFAOYSA-N
S=C=NC1=CN(N=C1)C1CCCCO1
C9H11N3OS
S=C=NC1=CN(N=C1)C1CCCCO1
null
4-isothiocyanato-1-(oxan-2-yl)-1H-pyrazole
null
null
null
InChI=1S/C29H26N6.C2H3N.2CHF3O3S.Fe/c1-28(22-11-3-7-15-31-22,23-12-4-8-16-32-23)26-19-21(30)20-27(35-26)29(2,24-13-5-9-17-33-24)25-14-6-10-18-34-25;1-2-3;2*2-1(3,4)8(5,6)7;/h3-20H,30H2,1-2H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
APJNGPMSDLPDSO-UHFFFAOYSA-L
[O-][S](=O)(=O)C(F)(F)F.CC#[N][Fe++]1234[N]5=CC=CC=C5C(C)(C5=CC=CC=[N]15)C1=CC(N)=CC(=[N]21)C(C)(C1=CC=CC=[N]31)C1=CC=CC=[N]41 |c:13,15,22,31,41,49,t:11,20,24,28,33,39,43,47,51,(9.07,1.54,;7.53,1.54,;7.53,3.08,;7.53,,;5.99,1.54,;5.22,2.87,;4.45,1.54,;5.22,.21,;,10.33,;1.52,10.06,;3.03,9.79,;4.55,9.52,;3.99,8.09,;2.45,8...
C33H29F6FeN7O6S2
null
null
null
null
null
null
InChI=1S/C22H26N2O3/c1-4-19-16(2)22(27-21(25)13-14-23)17(3)20(24-19)12-8-9-15-26-18-10-6-5-7-11-18/h5-7,10-11H,4,8-9,12-13,15H2,1-3H3
APJQLHXUBIJLMH-UHFFFAOYSA-N
CCC1=NC(CCCCOC2=CC=CC=C2)=C(C)C(OC(=O)CC#N)=C1C
C22H26N2O3
null
null
2-ethyl-3,5-dimethyl-6-(4-phenoxybutyl)pyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C27H31N7O3/c1-16-29-25-20(30-19-10-9-18(12-22(19)36-3)21-14-28-15-33(21)2)13-23(32-27(35)17-7-8-17)31-26(25)34(16)24-6-4-5-11-37-24/h9-10,12-15,17,24H,4-8,11H2,1-3H3,(H2,30,31,32,35)
APJZWYBARDKWIL-UHFFFAOYSA-N
CC1=NC2=C(N1C3CCCCO3)N=C(C=C2NC4=C(C=C(C=C4)C5=CN=CN5C)OC)NC(=O)C6CC6
C27H31N7O3
CC1=NC2=C(N1C3CCCCO3)N=C(C=C2NC4=C(C=C(C=C4)C5=CN=CN5C)OC)NC(=O)C6CC6
N-[7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
N-(7-{[2-methoxy-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-methyl-3-(oxan-2-yl)-3H-imidazo[4,5-b]pyridin-5-yl)cyclopropanecarboxamide
null
null
null
InChI=1S/C18H12F6N4O/c1-2-28-13(7-14(27-28)18(22,23)24)9-3-4-15(25-8-9)26-17(29)16-11(20)5-10(19)6-12(16)21/h3-8H,2H2,1H3,(H,25,26,29)
APKAEDCNPBKKMX-UHFFFAOYSA-N
CCN1C(=CC(=N1)C(F)(F)F)C2=CN=C(C=C2)NC(=O)C3=C(C=C(C=C3F)F)F
C18H12F6N4O
CCN1C(=CC(=N1)C(F)(F)F)C2=CN=C(C=C2)NC(=O)C3=C(C=C(C=C3F)F)F
N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2,4,6-trifluorobenzamide
N-{5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]pyridin-2-yl}-2,4,6-trifluorobenzamide
null
{"wo":1}
null
InChI=1S/C49H84N16O14/c1-25(2)22-34(63-46(77)38(26(3)4)65-42(73)32(12-9-21-57-49(54)55)60-45(76)36(24-66)64-39(70)27(5)51)43(74)58-30(10-6-7-19-50)41(72)62-35(23-28-13-15-29(67)16-14-28)44(75)59-31(11-8-20-56-48(52)53)40(71)61-33(47(78)79)17-18-37(68)69/h13-16,25-27,30-36,38,66-67H,6-12,17-24,50-51H2,1-5H3,(H,58,74)(H,...
APKBCEIZNULETP-VWQFQYQBSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C49H84N16O14
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-4-methylpentanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]pentanedioic acid
null
null
null
InChI=1S/C9H7BrN2O2/c1-14-8-2-5-4-11-12-9(13)6(5)3-7(8)10/h2-4H,1H3,(H,12,13)
APKDKEJXXCZGBT-UHFFFAOYSA-N
COC1=C(C=C2C(=C1)C=NNC2=O)Br
C9H7BrN2O2
COC1=C(C=C2C(=C1)C=NNC2=O)Br
7-bromo-6-methoxy-2H-phthalazin-1-one
7-bromo-6-methoxy-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C9H23N2OPS/c1-7(2)10-13(14,11-8(3)4)12-9(5)6/h7-9H,1-6H3,(H2,10,11,14)
APKFFRLOINRHKJ-UHFFFAOYSA-N
CC(C)N[P](=S)(NC(C)C)OC(C)C
C9H23N2OPS
null
null
(propan-2-yl)({[(propan-2-yl)amino](propan-2-yloxy)sulfanylidene-λ⁵-phosphanyl})amine
null
null
null
InChI=1S/C23H18FN3O/c1-28-20-12-11-19(25-22(20)14-9-10-14)23-26-18-8-3-2-7-17(18)21(27-23)15-5-4-6-16(24)13-15/h2-8,11-14H,9-10H2,1H3
APKHAIDYVJUYKU-UHFFFAOYSA-N
COC1=CC=C(N=C1C1CC1)C1=NC2=C(C=CC=C2)C(=N1)C1=CC(F)=CC=C1
C23H18FN3O
null
null
2-(6-cyclopropyl-5-methoxypyridin-2-yl)-4-(3-fluorophenyl)quinazoline
null
null
null
InChI=1S/C19H20N2/c1-14-3-7-16(8-4-14)12-20-18-11-19(18)21-13-17-9-5-15(2)6-10-17/h3-10,12-13,18-19H,11H2,1-2H3
APKKVVODSZVAPK-UHFFFAOYSA-N
CC1=CC=C(C=NC2CC2N=CC2=CC=C(C)C=C2)C=C1
C19H20N2
CC1=CC=C(C=NC2CC2N=CC2=CC=C(C)C=C2)C=C1
null
1-(4-methylphenyl)-N-(2-{[(4-methylphenyl)methylidene]amino}cyclopropyl)methanimine
null
null
null
InChI=1S/C20H18F5N3O3S/c1-3-32(29,30)18-14(9-17(28(18)2)16-8-12(21)6-7-26-16)15-5-4-13(10-27-15)31-11-20(24,25)19(22)23/h4-10,19H,3,11H2,1-2H3
APKOFCWKGLERMK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(N1C)C1=CC(F)=CC=N1)C1=CC=C(OCC(F)(F)C(F)F)C=N1
C20H18F5N3O3S
null
null
2-[5-(ethanesulfonyl)-1-methyl-4-[5-(2,2,3,3-tetrafluoropropoxy)pyridin-2-yl]-1H-pyrrol-2-yl]-4-fluoropyridine
null
null
null
InChI=1S/C12H14N2O6S/c1-7-8(2)20-12(15)11(7)13-21(18,19)10-6-4-3-5-9(10)14(16)17/h3-8,11,13H,1-2H3/t7-,8-,11-/m0/s1
APKPGMBNDPBAMF-LAEOZQHASA-N
C[C@H]1[C@@H](OC(=O)[C@H]1NS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C
C12H14N2O6S
CC1C(OC(=O)C1NS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C
N-[(3S,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2-nitrobenzenesulfonamide
N-[(3S,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2-nitrobenzene-1-sulfonamide
null
null
null
InChI=1S/C24H27N5O4/c1-6-17-9-8-10-21(29-24(30)28(5)26-27-29)19(17)13-32-22-12-15(3)18(11-16(22)4)20-14-33-23(25-20)31-7-2/h8-12,14H,6-7,13H2,1-5H3
APKPNDJVTBJUOH-UHFFFAOYSA-N
CCOC1=NC(=CO1)C1=CC(C)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1C
C24H27N5O4
null
null
1-(2-{[4-(2-ethoxy-1,3-oxazol-4-yl)-2,5-dimethylphenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H12N2O4/c1-6-10(12-8(3)15)4-9(7(2)14)5-11(6)13(16)17/h4-5H,1-3H3,(H,12,15)
APKUAWKAZQDDCK-UHFFFAOYSA-N
CC(=O)NC1=C(C)C(=CC(=C1)C(C)=O)[N](=O)=O
C11H12N2O4
null
null
N-(5-acetyl-2-methyl-3-nitrophenyl)acetamide
null
null
null
InChI=1S/C127H187N31O34S3/c1-66(2)50-85(147-119(184)93(61-159)152-111(176)84(40-44-102(168)169)144-124(189)103(69(7)8)156-112(177)80(35-24-47-134-127(131)132)139-105(170)77(129)45-49-195-10)113(178)142-81(37-41-98(130)162)108(173)145-86(51-67(3)4)114(179)154-95(63-193)121(186)140-79(34-22-23-46-128)107(172)141-82(38-42...
APKYGVGEBUUKSH-LZUVSXOESA-N
CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C...
C127H187N31O34S3
null
null
(4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-sulf...
null
null
null
InChI=1S/C42H75N15O15/c1-19(2)17-27(37(68)56-31(20(3)4)38(69)53-25(12-14-30(62)63)35(66)54-26(40(71)72)10-8-16-49-42(46)47)55-33(64)21(5)50-39(70)32(22(6)58)57-36(67)23(9-7-15-48-41(44)45)52-34(65)24(11-13-29(60)61)51-28(59)18-43/h19-27,31-32,58H,7-18,43H2,1-6H3,(H,50,70)(H,51,59)(H,52,65)(H,53,69)(H,54,66)(H,55,64)(H,...
APLGAAWSAPSMLJ-UAWSOSEKSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C42H75N15O15
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-carboxybutanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-4-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C18H19N9O/c1-26-9-11-7-13(4-5-14(11)24-26)27-17-15(23-25-27)8-20-18(22-17)21-12-3-2-10(6-12)16(19)28/h4-5,7-10,12H,2-3,6H2,1H3,(H2,19,28)(H,20,21,22)/t10-,12-/m1/s1
APLGILKUHFDNNZ-ZYHUDNBSSA-N
CN1C=C2C=C(C=CC2=N1)N1N=NC2=CN=C(N[C@@H]3CC[C@H](C3)C(N)=O)N=C12
C18H19N9O
CN1C=C2C=C(C=CC2=N1)N1N=NC2=CN=C(NC3CCC(C3)C(N)=O)N=C12
(1R,3R)-3-[[3-(2-methylindazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
(1R,3R)-3-{[3-(2-methyl-2H-indazol-5-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]amino}cyclopentane-1-carboxamide
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0001443","CHEMONTID:0000080","CHEMONTID:0001262","CHEMONTID:0002448","CHEMONTID:0000099","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002...
{"jp":1,"wo":1,"cn":1,"us":1}
null
InChI=1S/C15H10F3IN4O2S/c1-23(24-6-5-20)13(26)12-10(19)3-2-4-11(12)25-14-21-7-9(8-22-14)15(16,17)18/h2-4,7-8H,6H2,1H3
APLHLENCRHDAFT-UHFFFAOYSA-N
CN(OCC#N)C(=S)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=CC=C1I
C15H10F3IN4O2S
null
null
N-(cyanomethoxy)-2-iodo-N-methyl-6-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}benzene-1-carbothioamide
null
null
null
InChI=1S/C18H13ClN2O2/c19-18-20-11-10-16(21-18)17(22)14-6-8-15(9-7-14)23-12-13-4-2-1-3-5-13/h1-11H,12H2
APLKFNLIRDXYQY-UHFFFAOYSA-N
ClC1=NC=CC(=N1)C(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1
C18H13ClN2O2
null
null
4-[4-(benzyloxy)benzoyl]-2-chloropyrimidine
null
null
null
InChI=1S/C44H70N12O16S/c45-18-6-4-10-26(39(66)53-30(14-17-36(62)63)42(69)51-27(11-5-7-19-46)40(67)56-32(23-73)44(71)72)50-34(59)21-49-38(65)28(13-16-35(60)61)52-41(68)29(12-15-33(48)58)54-43(70)31(55-37(64)25(47)22-57)20-24-8-2-1-3-9-24/h1-3,8-9,25-32,57,73H,4-7,10-23,45-47H2,(H2,48,58)(H,49,65)(H,50,59)(H,51,69)(H,52,...
APLKJXSMZOWCFD-ALERXTORSA-N
NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(O)=O
C44H70N12O16S
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]acetamido}hexanamido]butanoic acid
null
null
null
InChI=1S/C24H27NO3/c1-2-28-23(27)24(22(26)18-11-5-3-6-12-18)17-19-13-8-9-14-20(19)25-16-10-4-7-15-21(24)25/h3,5-6,8-9,11-14,21H,2,4,7,10,15-17H2,1H3/t21-,24-/m1/s1
APLMBXKCDMBHES-DCJNBRHWSA-N
[H][C@]12CCCCCN1C1=CC=CC=C1C[C@]2(C(=O)OCC)C(=O)C1=CC=CC=C1
C24H27NO3
[H]C12CCCCCN1C1=CC=CC=C1CC2(C(=O)OCC)C(=O)C1=CC=CC=C1
null
ethyl (6R,6aR)-6-benzoyl-5H,6H,6aH,7H,8H,9H,10H,11H-azepino[1,2-a]quinoline-6-carboxylate
null
null
null
InChI=1S/C20H20N2O4/c1-5-26-20(24)17-12(2)10-14-11-21-22(19(23)18(14)13(17)3)15-6-8-16(25-4)9-7-15/h6-11H,5H2,1-4H3
APLMDAUAISPOJM-UHFFFAOYSA-N
CCOC(=O)C1=C(C2=C(C=C1C)C=NN(C2=O)C3=CC=C(C=C3)OC)C
C20H20N2O4
CCOC(=O)C1=C(C2=C(C=C1C)C=NN(C2=O)C3=CC=C(C=C3)OC)C
ethyl 3-(4-methoxyphenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate
ethyl 3-(4-methoxyphenyl)-5,7-dimethyl-4-oxo-3,4-dihydrophthalazine-6-carboxylate
{"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000208","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000209","...
null
null
InChI=1S/C27H26ClF4N3O5S2/c1-5-41-25(38)24(14(2)3)33-22(36)13-40-15-7-6-8-16(9-15)42-20-11-19(18(29)10-17(20)28)35-23(37)12-21(27(30,31)32)34(4)26(35)39/h6-12,14,24H,5,13H2,1-4H3,(H,33,36)/t24-/m0/s1
APLMZFORZMXACI-DEOSSOPVSA-N
CCSC(=O)[C@@H](NC(=O)COC1=CC=CC(SC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)=C1)C(C)C
C27H26ClF4N3O5S2
null
null
2-[3-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)phenoxy]-N-[(2S)-1-(ethylsulfanyl)-3-methyl-1-oxobutan-2-yl]acetamide
null
null
null
InChI=1S/C25H31N3O4S/c1-17-3-11-23(12-4-17)28-24-13-10-22(15-20(24)7-14-25(28)30)27-33(31,32)16-19-5-8-21(9-6-19)26-18(2)29/h5-6,8-10,13,15,17,23,27H,3-4,7,11-12,14,16H2,1-2H3,(H,26,29)
APLOIPFZACHYNE-UHFFFAOYSA-N
CC1CCC(CC1)N1C(=O)CCC2=CC(N[S](=O)(=O)CC3=CC=C(NC(C)=O)C=C3)=CC=C12
C25H31N3O4S
null
null
N-[4-({[1-(4-methylcyclohexyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]sulfamoyl}methyl)phenyl]acetamide
null
null
null