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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C28H24F17NO5S/c1-5-50-19-16-12-14(49-4)9-10-17(16)46-18(20(19,2)3)13-7-6-8-15(11-13)51-52(47,48)28(44,45)26(39,40)24(35,36)22(31,32)21(29,30)23(33,34)25(37,38)27(41,42)43/h6-12,18-19,46H,5H2,1-4H3
AYDJTZZOGRVHTE-UHFFFAOYSA-N
CCOC1C2=CC(OC)=CC=C2NC(C2=CC(O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=C2)C1(C)C
C28H24F17NO5S
null
null
3-(4-ethoxy-6-methoxy-3,3-dimethyl-1,2,3,4-tetrahydroquinolin-2-yl)phenyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
null
null
null
InChI=1S/C50H29N3O2/c1-4-15-38-34(12-1)35-13-2-5-16-39(35)50(38)40-17-6-3-14-36(40)37-25-24-30(29-41(37)50)42-20-11-21-43(51-42)31-26-32(48-52-44-18-7-9-22-46(44)54-48)28-33(27-31)49-53-45-19-8-10-23-47(45)55-49/h1-29H
AYDNOHODIPYAFT-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=C(C24C5=CC=CC=C5C6=CC=CC=C46)C=C(C=C3)C7=NC(=CC=C7)C8=CC(=CC(=C8)C9=NC1=CC=CC=C1O9)C1=NC2=CC=CC=C2O1
C50H29N3O2
C1=CC=C2C(=C1)C3=C(C24C5=CC=CC=C5C6=CC=CC=C46)C=C(C=C3)C7=NC(=CC=C7)C8=CC(=CC(=C8)C9=NC1=CC=CC=C1O9)C1=NC2=CC=CC=C2O1
2-[3-(1,3-benzoxazol-2-yl)-5-[6-(9,9'-spirobi[fluorene]-2-yl)pyridin-2-yl]phenyl]-1,3-benzoxazole
2-[3-(1,3-benzoxazol-2-yl)-5-(6-{9,9'-spirobi[fluoren]-2-yl}pyridin-2-yl)phenyl]-1,3-benzoxazole
null
null
null
InChI=1S/C12H8N2.C7H7.C6H5.2Cl.Sn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;;;/h1-8H;2-6H,1H2;1-5H;;;/q;4*-1;+4
AYDPBWOTCZAJDB-UHFFFAOYSA-N
[Cl-][Sn+4]1([Cl-])([CH2-]C2=CC=CC=C2)([C-]2=CC=CC=C2)[N]2=CC=CC3=CC=C4C=CC=[N]1C4=C23 |c:6,8,13,15,20,26,t:4,11,18,22,24,28,32,(3.88,3.41,;5.51,5.66,;7.76,7.29,;8.16,4.8,;9.55,5.61,;9.55,7.12,;10.86,7.87,;12.17,7.12,;12.17,5.61,;10.86,4.85,;6.37,3.02,;7.68,2.26,;7.68,.75,;6.37,,;5.06,.75,;5.06,2.26,;2.75,5.66,;1.38,4....
C25H20Cl2N2Sn
null
null
null
null
null
null
InChI=1S/C19H24N8O3S/c1-6-8-16-20-17(23-31-16)18(29-5)22-21-13(3)30-11-14-12(2)9-7-10-15(14)27-19(28)26(4)24-25-27/h7,9-10H,6,8,11H2,1-5H3
AYDUMLMKYQAFPQ-UHFFFAOYSA-N
CCCC1=NC(=NS1)C(OC)=NN=C(C)OCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C19H24N8O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[methoxy(5-propyl-1,2,4-thiadiazol-3-yl)methylidene]ethanehydrazonate
null
null
null
InChI=1S/C35H45BF2N4O2/c1-9-20-26(15-7)34(43)39-28(20)17-30-22(11-3)24(13-5)32-19-33-25(14-6)23(12-4)31(42(33)36(37,38)41(30)32)18-29-21(10-2)27(16-8)35(44)40-29/h17-19H,9-16H2,1-8H3,(H,39,43)(H,40,44)
AYDVINVMXNRVEO-UHFFFAOYSA-N
CCC1=C(CC)C(NC1=O)=CC1=C(CC)C(CC)=C2C=C3C(CC)=C(CC)C(C=C4NC(=O)C(CC)=C4CC)=[N]3[B+3]([F-])([F-])[N-]12
C35H45BF2N4O2
null
null
null
null
null
null
InChI=1S/C38H54O3/c1-4-6-8-10-11-12-13-14-16-30-39-36-24-18-33(19-25-36)31-40-37-26-20-34(21-27-37)35-22-28-38(29-23-35)41-32(3)17-15-9-7-5-2/h18-29,32H,4-17,30-31H2,1-3H3
AYDVQYOPOCHSRX-UHFFFAOYSA-N
CCCCCCCCCCCOC1=CC=C(COC2=CC=C(C=C2)C2=CC=C(OC(C)CCCCCC)C=C2)C=C1
C38H54O3
CCCCCCCCCCCOC1=CC=C(COC2=CC=C(C=C2)C2=CC=C(OC(C)CCCCCC)C=C2)C=C1
null
4-(octan-2-yloxy)-4'-{[4-(undecyloxy)phenyl]methoxy}-1,1'-biphenyl
null
null
null
InChI=1S/C17H16F2N4O3S/c1-3-4-5-23(2)17(10-20)15-13(25-16-21-8-12(19)9-22-16)6-11(18)7-14(15)27(24)26-17/h6-9H,3-5H2,1-2H3
AYDWZPCEODVPAK-UHFFFAOYSA-N
CCCCN(C)C1(O[S](=O)C2=CC(F)=CC(OC3=NC=C(F)C=N3)=C12)C#N
C17H16F2N4O3S
null
null
3-[butyl(methyl)amino]-6-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-1-oxo-3H-2,1λ⁴-benzoxathiole-3-carbonitrile
null
null
null
InChI=1S/C18H14ClF3N2O4/c19-9-6-23-17(24-7-9)27-14-12(20)4-3-11-13(14)10(15(25)28-16(11)26)2-1-8-5-18(8,21)22/h3-4,6-8,10,15,25H,1-2,5H2
AYEAHEHUTWOYBN-UHFFFAOYSA-N
OC1OC(=O)C2=CC=C(F)C(OC3=NC=C(Cl)C=N3)=C2C1CCC1CC1(F)F
C18H14ClF3N2O4
OC1OC(=O)C2=CC=C(F)C(OC3=NC=C(Cl)C=N3)=C2C1CCC1CC1(F)F
null
5-[(5-chloropyrimidin-2-yl)oxy]-4-[2-(2,2-difluorocyclopropyl)ethyl]-6-fluoro-3-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C23H26F3N5O3S/c1-5-31(14(2)32)13-22(20(33)29-16-8-6-7-9-18(16)35-4)15(12-30(3)21(22)34)17-10-28-19(11-27-17)23(24,25)26/h6-11,15H,5,12-13H2,1-4H3,(H,29,33)
AYEGWBUZTANBAH-UHFFFAOYSA-N
CCN(CC1(C(CN(C)C1=O)C1=NC=C(N=C1)C(F)(F)F)C(=O)NC1=C(SC)C=CC=C1)C(C)=O
C23H26F3N5O3S
null
null
3-[(N-ethylacetamido)methyl]-1-methyl-N-[2-(methylsulfanyl)phenyl]-2-oxo-4-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C40H74O3Si2/c1-26(2)44(27(3)4,28(5)6)42-36-23-35(33(14)39(24-36)43-45(29(7)8,30(9)10)31(11)12)19-18-34-17-16-22-40(15)37(32(13)25-41)20-21-38(34)40/h18-19,26-32,36-39,41H,14,16-17,20-25H2,1-13,15H3/b34-18+,35-19+/t32-,36-,37-,38+,39+,40-/m1/s1
AYEJQDGAQRIFGJ-VOYFVEGISA-N
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C1=C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)CO
C40H74O3Si2
[H]C1(CCC2([H])C(CCCC12C)=CC=C1CC(CC(O[Si](C(C)C)(C(C)C)C(C)C)C1=C)O[Si](C(C)C)(C(C)C)C(C)C)C(C)CO
null
(2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-{2-[(1E,3S,5R)-2-methylidene-3,5-bis({[tris(propan-2-yl)silyl]oxy})cyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]propan-1-ol
null
null
null
InChI=1S/C47H72N12O16S/c1-22(2)17-31(42(69)57-33(19-37(64)65)44(71)59-38(24(4)60)46(73)52-23(3)39(66)54-30(47(74)75)13-14-35(50)61)56-45(72)34(21-76)58-41(68)29(11-7-8-16-48)53-43(70)32(55-40(67)27(49)12-15-36(62)63)18-25-20-51-28-10-6-5-9-26(25)28/h5-6,9-10,20,22-24,27,29-34,38,51,60,76H,7-8,11-19,21,48-49H2,1-4H3,(H2...
AYELYKBRDLYEIR-YBDQIBRGSA-N
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C47H72N12O16S
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-hydroxybutanamido]propanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C23H18F3N7O3/c24-23(25,26)36-15-3-1-2-13(10-15)14-4-5-16-17(11-14)30-22(29-16)31-21(34)18-12-33-19(28-18)6-7-20(32-33)35-9-8-27/h1-7,10-12H,8-9,27H2,(H2,29,30,31,34)
AYEMCGVOUZWSNP-UHFFFAOYSA-N
NCCOC1=NN2C=C(N=C2C=C1)C(=O)NC1=NC2=CC=C(C=C2N1)C1=CC(OC(F)(F)F)=CC=C1
C23H18F3N7O3
null
null
6-(2-aminoethoxy)-N-{6-[3-(trifluoromethoxy)phenyl]-1H-1,3-benzodiazol-2-yl}imidazo[1,2-b]pyridazine-2-carboxamide
null
null
null
InChI=1S/C21H15F4N3O4S/c1-3-33(30)17-14(21(23,24)25)6-5-13(16(17)22)19(29)28(2)20-27-26-18(32-20)12-4-7-15-11(10-12)8-9-31-15/h4-10H,3H2,1-2H3
AYEMYFUFKQSBMT-UHFFFAOYSA-N
CC[S](=O)C1=C(C=CC(C(=O)N(C)C2=NN=C(O2)C2=CC=C3OC=CC3=C2)=C1F)C(F)(F)F
C21H15F4N3O4S
null
null
N-[5-(1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]-3-(ethanesulfinyl)-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C29H23Cl2F3N8O4S/c1-15-13-37-21(14-36-15)26(43)45-27(25(47)41(4)40(2)3)46-28(44)38-24-22(16-8-6-5-7-9-16)20(12-35)39-42(24)23-18(30)10-17(11-19(23)31)29(32,33)34/h5-11,13-14,27H,1-4H3,(H,38,44)
AYEPEMWKXSRDQJ-UHFFFAOYSA-N
CN(C)N(C)C(=S)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C1=CC=CC=C1)OC(=O)C1=NC=C(C)N=C1
C29H23Cl2F3N8O4S
null
null
[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-phenyl-1H-pyrazol-5-yl}carbamoyl)oxy][(dimethylamino)(methyl)carbamothioyl]methyl 5-methylpyrazine-2-carboxylate
null
null
null
InChI=1S/C20H17IN6O3S/c1-3-31(29,30)19-18(24-16-5-4-13(21)10-26(16)19)27-11(2)17-23-15(14-8-12(14)9-22)6-7-25(17)20(27)28/h4-7,10,12,14H,3,8H2,1-2H3
AYEQAXRXRBIEIY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(I)=CN12)N1C(C)=C2N=C(C=CN2C1=O)C1CC1C#N
C20H17IN6O3S
null
null
2-{7-[3-(ethanesulfonyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-8-methyl-6-oxo-6H,7H-imidazo[1,5-a]pyrimidin-2-yl}cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C24H26N6O3S/c1-15-6-8-20(9-7-15)27-18(4)23(19(5)31)29-28-21-10-12-22(13-11-21)34(32,33)30-24-25-16(2)14-17(3)26-24/h6-14,23H,1-5H3,(H,25,26,30)
AYERTAJLBMNDDP-UHFFFAOYSA-N
CC(=O)C(N=NC1=CC=C(C=C1)[S](=O)(=O)NC1=NC(C)=CC(C)=N1)C(C)=NC1=CC=C(C)C=C1
C24H26N6O3S
null
null
N-(4,6-dimethylpyrimidin-2-yl)-4-(2-{2-[(4-methylphenyl)imino]-4-oxopentan-3-yl}diazen-1-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C12H18N6/c1-12(2)3-6-17(7-4-12)11-16-15-10-9(13)14-5-8-18(10)11/h5,8H,3-4,6-7H2,1-2H3,(H2,13,14)
AYEUVOIEBFLWDW-UHFFFAOYSA-N
CC1(CCN(CC1)C2=NN=C3N2C=CN=C3N)C
C12H18N6
CC1(CCN(CC1)C2=NN=C3N2C=CN=C3N)C
3-(4,4-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
3-(4,4-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
null
null
null
InChI=1S/C16H11Cl2N3O2S/c17-13-7-6-11(8-14(13)18)15-9-16(20-10-19-15)21-24(22,23)12-4-2-1-3-5-12/h1-10H,(H,19,20,21)
AYEXGLOHSIPFQZ-UHFFFAOYSA-N
ClC1=C(Cl)C=C(C=C1)C1=NC=NC(N[S](=O)(=O)C2=CC=CC=C2)=C1
C16H11Cl2N3O2S
O=S(=O)(Nc1cc(-c2ccc(Cl)c(Cl)c2)ncn1)c1ccccc1
N-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]benzenesulfonamide
N-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]benzenesulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0002564","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"wo":1,"us":2}
null
InChI=1S/C26H38N6O2/c1-4-5-14-29(2)19-26(34)30(3)21-10-15-31(16-11-21)18-25(33)24-9-13-28-32(24)22-7-6-20-8-12-27-23(20)17-22/h6-7,9,13,17,21,27H,4-5,8,10-12,14-16,18-19H2,1-3H3
AYEXUVCUXPRUKB-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1CCN(CC(=O)C2=CC=NN2C2=CC=C3CCNC3=C2)CC1
C26H38N6O2
CCCCN(C)CC(=O)N(C)C1CCN(CC(=O)C2=CC=NN2C2=CC=C3CCNC3=C2)CC1
null
2-[butyl(methyl)amino]-N-(1-{2-[1-(2,3-dihydro-1H-indol-6-yl)-1H-pyrazol-5-yl]-2-oxoethyl}piperidin-4-yl)-N-methylacetamide
null
null
null
InChI=1S/C38H52O14/c1-9-14-18-29(39)47-23-36(6,24-48-30(40)19-15-10-2)34(44)51-27-38(8,33(43)46-22-13-5)28-52-35(45)37(7,25-49-31(41)20-16-11-3)26-50-32(42)21-17-12-4/h5,9-12H,1-4,14-28H2,6-8H3
AYFHBPPUNMHMLS-UHFFFAOYSA-N
CC(COC(=O)CCC=C)(COC(=O)CCC=C)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)C(=O)OCC#C
C38H52O14
CC(COC(=O)CCC=C)(COC(=O)CCC=C)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)C(=O)OCC#C
[2-methyl-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate
2-methyl-3-[2-methyl-2-({[2-methyl-3-(pent-4-enoyloxy)-2-[(pent-4-enoyloxy)methyl]propanoyl]oxy}methyl)-3-oxo-3-(prop-2-yn-1-yloxy)propoxy]-3-oxo-2-[(pent-4-enoyloxy)methyl]propyl pent-4-enoate
null
null
null
InChI=1S/C46H77N11O14S/c1-24(2)20-32(42(66)55-33(21-27-12-14-28(59)15-13-27)43(67)56-34(22-58)46(70)71)54-41(65)29(10-6-8-18-47)51-44(68)35(23-72)57-38(62)26(5)50-39(63)31(16-17-36(60)61)52-40(64)30(11-7-9-19-48)53-45(69)37(49)25(3)4/h12-15,24-26,29-35,37,58-59,72H,6-11,16-23,47-49H2,1-5H3,(H,50,63)(H,51,68)(H,52,64)(H...
AYFICSVKYHLZDW-QXZHZWOVSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(O)=O
C46H77N11O14S
null
null
(4S)-4-{[(1S)-1-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-6-amino-2-[(2S)-2-amino-3-methylbutanamido]hexanamido]butanoic acid
null
null
null
InChI=1S/C22H21ClFN5O3S2/c1-5-16-21(33-4)34-20(25-16)12-9-14(23)19(10-15(12)24)32-11-13-17(7-6-8-18(13)31-3)29-22(30)28(2)26-27-29/h6-10H,5,11H2,1-4H3
AYFKBKIWHBERMK-UHFFFAOYSA-N
CCC1=C(SC)SC(=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1F
C22H21ClFN5O3S2
null
null
1-[2-({2-chloro-4-[4-ethyl-5-(methylsulfanyl)-1,3-thiazol-2-yl]-5-fluorophenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H47Cl2N3O3/c1-35(2)30(39)31(25-10-4-3-5-11-25)14-17-36(18-15-31)19-16-32(26-12-13-27(33)28(34)22-26)23-37(20-21-40-32)29(38)24-8-6-7-9-24/h12-13,22,24-25H,3-11,14-21,23H2,1-2H3/t32-/m0/s1
AYFKIKMGOZMKTN-YTTGMZPUSA-N
CN(C)C(=O)C1(CCN(CC[C@]2(CN(CCO2)C(=O)C2CCCC2)C2=CC(Cl)=C(Cl)C=C2)CC1)C1CCCCC1
C32H47Cl2N3O3
CN(C)C(=O)C1(CCN(CCC2(CN(CCO2)C(=O)C2CCCC2)C2=CC(Cl)=C(Cl)C=C2)CC1)C1CCCCC1
4-cyclohexyl-1-[2-[(2R)-4-(cyclopentanecarbonyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethylpiperidine-4-carboxamide
4-cyclohexyl-1-{2-[(2R)-4-cyclopentanecarbonyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl}-N,N-dimethylpiperidine-4-carboxamide
{"alternativeParents":["CHEMONTID:0002312","CHEMONTID:0002564","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ep":2,"us":1}
null
InChI=1S/C26H33N5O4/c1-16(2)24(28-26(34)22-11-6-17(3)12-18(22)4)23(32)15-31-14-20(29-30-31)13-27-25(33)19-7-9-21(35-5)10-8-19/h6-12,14,16,23-24,32H,13,15H2,1-5H3,(H,27,33)(H,28,34)/t23?,24-/m0/s1
AYFLVXROXVFMKX-CGAIIQECSA-N
COC1=CC=C(C=C1)C(=O)NCC1=CN(CC(O)[C@@H](NC(=O)C2=C(C)C=C(C)C=C2)C(C)C)N=N1
C26H33N5O4
null
null
N-[(3S)-2-hydroxy-1-(4-{[(4-methoxyphenyl)formamido]methyl}-1H-1,2,3-triazol-1-yl)-4-methylpentan-3-yl]-2,4-dimethylbenzamide
null
null
null
InChI=1S/C22H20O3S/c23-19(16-7-3-1-4-8-16)14-22(26-18-9-5-2-6-10-18)17-11-12-20-21(13-17)25-15-24-20/h1-13,19,22-23H,14-15H2/t19-,22-/m1/s1
AYFNCYDLHDWOCN-DMCKPQHPSA-N
O[C@H](C[C@@H](SC1=CC=CC=C1)C1=CC=C2OCOC2=C1)C1=CC=CC=C1
C22H20O3S
null
null
(1R,3R)-3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-3-(phenylsulfanyl)propan-1-ol
null
null
null
InChI=1S/C43H78N14O15/c1-8-21(6)32(46)40(69)57-33(22(7)60)41(70)51-24(11-12-30(44)61)35(64)50-23(10-9-13-49-43(47)48)34(63)53-26(16-31(45)62)37(66)55-29(18-59)39(68)56-28(17-58)38(67)52-25(14-19(2)3)36(65)54-27(42(71)72)15-20(4)5/h19-29,32-33,58-60H,8-18,46H2,1-7H3,(H2,44,61)(H2,45,62)(H,50,64)(H,51,70)(H,52,67)(H,53,6...
AYFNLCDUJYXBDF-GCGJFJTHSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C43H78N14O15
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C104H188N24O25/c1-23-60(18)76(109)95(143)111-65(36-26-30-44-105)86(134)119-78(56(10)11)97(145)115-69(42-43-75(131)132)90(138)125-83(62(20)25-3)100(148)113-66(37-27-31-45-106)87(135)120-77(55(8)9)96(144)112-67(38-28-32-46-107)88(136)122-80(58(14)15)103(151)128-49-35-41-74(128)102(150)127-48-34-40-73(127)94(142)...
AYFPLTKQSCKCDK-GSLZUMDGSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@...
C104H188N24O25
CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(O)=O
null
(4S)-4-{[(1S,2S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-{[(2S)-1-[(2R)-2-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-methylbutyl]carba...
null
null
null
InChI=1S/C28H29F5N2O4S/c1-25(2,23(29)30)35(3)14-18-19(15-8-6-5-7-9-15)27(16-10-12-17(13-11-16)28(31,32)33)26(37,20(18)36)21-22(39-27)34-24(38-4)40-21/h5-13,18-20,23,36-37H,14H2,1-4H3/t18-,19-,20-,26-,27+/m1/s1
AYFQACZRSQYVQC-BPEMIXLKSA-N
COC1=NC2=C(S1)[C@]1(O)[C@H](O)[C@H](CN(C)C(C)(C)C(F)F)[C@@H](C3=CC=CC=C3)[C@@]1(O2)C1=CC=C(C=C1)C(F)(F)F
C28H29F5N2O4S
null
null
(1S,8R,9S,10S,11R)-10-{[(1,1-difluoro-2-methylpropan-2-yl)(methyl)amino]methyl}-4-methoxy-9-phenyl-8-[4-(trifluoromethyl)phenyl]-7-oxa-3-thia-5-azatricyclo[6.3.0.0²,⁶]undeca-2(6),4-diene-1,11-diol
null
null
null
InChI=1S/C20H20FN9O4S/c1-22-16-13(21)5-4-6-14(16)30-17(27-15(28-30)11-34-2)18(31)26-12-9-24-19(25-10-12)29-8-7-23-20(29)35(3,32)33/h4-10,22H,11H2,1-3H3,(H,26,31)
AYFQLXYWSMTSIB-UHFFFAOYSA-N
CNC1=C(C=CC=C1F)N1N=C(COC)N=C1C(=O)NC1=CN=C(N=C1)N1C=CN=C1[S](C)(=O)=O
C20H20FN9O4S
CNC1=C(C=CC=C1F)N1N=C(COC)N=C1C(=O)NC1=CN=C(N=C1)N1C=CN=C1S(C)(=O)=O
null
1-[3-fluoro-2-(methylamino)phenyl]-N-[2-(2-methanesulfonyl-1H-imidazol-1-yl)pyrimidin-5-yl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C25H20F6N4O4/c1-12-10-38-22(39-23(28)29)20(12)13-6-7-19(15(8-13)21(26)27)37-11-16-14(17-9-25(17,30)31)4-3-5-18(16)35-24(36)34(2)32-33-35/h3-8,10,17,21,23H,9,11H2,1-2H3
AYFRMHUJLABFEW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(C=C(C=C1)C1=C(OC(F)F)OC=C1C)C(F)F
C25H20F6N4O4
null
null
1-[3-(2,2-difluorocyclopropyl)-2-({4-[2-(difluoromethoxy)-4-methylfuran-3-yl]-2-(difluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H20Cl2N6O2S/c1-4-13-10-14(28-11-19(23)24-20(28)32-3)8-9-18(13)31-12-15-16(22)6-5-7-17(15)29-21(30)27(2)25-26-29/h5-11H,4,12H2,1-3H3
AYFUAXZAPPZHNX-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=CC(=C1)N1C=C(Cl)N=C1SC
C21H20Cl2N6O2S
null
null
1-[3-chloro-2-({4-[4-chloro-2-(methylsulfanyl)-1H-imidazol-1-yl]-2-ethylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H36N4O2/c1-22(29)10-8-16-15(12-22)6-7-18-17(16)9-11-23(2)19(18)4-3-5-20(23)21(28)13-27-14-24-25-26-27/h14-20,29H,3-13H2,1-2H3/t15-,16+,17-,18-,19+,20-,22-,23+/m1/s1
AYFYEMZTWUUXGF-YHWBJDLNSA-N
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CCC[C@@]34[H])C(=O)CN3C=NN=N3)[C@@]1([H])CC[C@@](C)(O)C2
C23H36N4O2
CC1(CCC2C(C1)CCC3C2CCC4(C3CCCC4C(=O)CN5C=NN=N5)C)O
1-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-(tetrazol-1-yl)ethanone
1-[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-octadecahydrochrysen-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
null
null
null
InChI=1S/2C18H15P.C10H12NO4S.N3.Pt/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9;1-3-2;/h2*1-15H;4-7H,3H2,1-2H3;;/q;;2*-1;+2
AYGAQQWKLZQWRI-UHFFFAOYSA-N
CCOC(=O)[N-]([Pt++]([N-]=[N+]=[N-])([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C46H42N4O4P2PtS
null
null
null
null
null
null
InChI=1S/C20H17ClN2O5/c1-2-28-20(25)18-17(14-9-8-13(21)10-16(14)23(26)27)15(11-22-18)19(24)12-6-4-3-5-7-12/h3-11,17-18,22H,2H2,1H3
AYGDLXPQMPKFIJ-UHFFFAOYSA-N
CCOC(=O)C1NC=C(C1C1=C(C=C(Cl)C=C1)[N](=O)=O)C(=O)C1=CC=CC=C1
C20H17ClN2O5
CCOC(=O)C1NC=C(C1C1=C(C=C(Cl)C=C1)N(=O)=O)C(=O)C1=CC=CC=C1
null
ethyl 4-benzoyl-3-(4-chloro-2-nitrophenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C28H33N5O6/c1-5-37-20(19-9-7-6-8-10-19)17-39-27-31-23-21(18(2)22(30-23)24-29-11-14-38-24)25(34)33(27)28(3,4)26(35)32-12-15-36-16-13-32/h6-11,14,20,30H,5,12-13,15-17H2,1-4H3
AYGFQTODVQUPLL-UHFFFAOYSA-N
CCOC(COC1=NC2=C(C(C)=C(N2)C2=NC=CO2)C(=O)N1C(C)(C)C(=O)N1CCOCC1)C1=CC=CC=C1
C28H33N5O6
null
null
2-(2-ethoxy-2-phenylethoxy)-5-methyl-3-[2-methyl-1-(morpholin-4-yl)-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C16H14ClN3O2.HI/c1-18-16(21)22-13-6-3-11(4-7-13)14-10-20-9-12(17)5-8-15(20)19(14)2;/h3-10H,1-2H3;1H
AYGGZFUJYCFTJZ-UHFFFAOYSA-N
CNC(=O)OC1=CC=C(C=C1)C2=C[N+]3=C(N2C)C=CC(=C3)Cl.[I-]
C16H15ClIN3O2
CNC(=O)OC1=CC=C(C=C1)C2=C[N+]3=C(N2C)C=CC(=C3)Cl.[I-]
[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N-methylcarbamate;iodide
6-chloro-1-methyl-2-{4-[(methylcarbamoyl)oxy]phenyl}imidazo[1,2-a]pyridin-1-ium iodide
null
null
null
InChI=1S/C46H65N9O13/c1-6-25(4)37(53-39(60)29(47)22-35(58)59)43(64)50-31(20-27-14-9-7-10-15-27)45(66)55-19-13-18-33(55)41(62)49-30(23-34(48)57)40(61)54-38(26(5)56)44(65)52-36(24(2)3)42(63)51-32(46(67)68)21-28-16-11-8-12-17-28/h7-12,14-17,24-26,29-33,36-38,56H,6,13,18-23,47H2,1-5H3,(H2,48,57)(H,49,62)(H,50,64)(H,51,63)(...
AYGHVZOOPIWNKY-VTVFPZSNSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C46H65N9O13
null
null
(3S)-3-amino-3-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C33H34O3S/c34-28-16-19-32-27(23-28)11-7-13-31(25-9-3-1-4-10-25)33(32)26-14-17-29(18-15-26)35-20-5-2-6-22-37-24-30-12-8-21-36-30/h1,3-4,8-10,12,14-19,21,23,34H,2,5-7,11,13,20,22,24H2
AYGIIXAMXPZTNY-UHFFFAOYSA-N
C1CC2=C(C=CC(=C2)O)C(=C(C1)C3=CC=CC=C3)C4=CC=C(C=C4)OCCCCCSCC5=CC=CO5
C33H34O3S
C1CC2=C(C=CC(=C2)O)C(=C(C1)C3=CC=CC=C3)C4=CC=C(C=C4)OCCCCCSCC5=CC=CO5
5-[4-[5-(furan-2-ylmethylsulfanyl)pentoxy]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
9-{4-[(5-{[(furan-2-yl)methyl]sulfanyl}pentyl)oxy]phenyl}-8-phenyl-6,7-dihydro-5H-benzo[7]annulen-3-ol
{"alternativeParents":["CHEMONTID:0000253","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0003862","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002651","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":2,"us":6,"wo":1}
null
InChI=1S/C22H22ClN7O/c1-22(2)9-29(21(31)11-5-6-11)8-13-14(15-18(24)26-10-27-20(15)30(13)22)17-16(23)12-4-3-7-25-19(12)28-17/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,25,28)(H2,24,26,27)
AYGOLOPRICWQST-UHFFFAOYSA-N
CC1(CN(CC2=C(C3=C(N=CN=C3N21)N)C4=C(C5=C(N4)N=CC=C5)Cl)C(=O)C6CC6)C
C22H22ClN7O
CC1(CN(CC2=C(C3=C(N=CN=C3N21)N)C4=C(C5=C(N4)N=CC=C5)Cl)C(=O)C6CC6)C
[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-cyclopropylmethanone
8-{3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl}-11-cyclopropanecarbonyl-13,13-dimethyl-1,3,5,11-tetraazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8-tetraen-6-amine
null
null
null
InChI=1S/C27H24ClF2N/c1-3-20(2)6-7-21-8-13-23(14-9-21)26(17-12-22-10-15-25(28)16-11-22)27(29,30)24-5-4-18-31-19-24/h4-5,8-11,13-20H,3,12H2,1-2H3
AYGRSPHPYCFCNW-UHFFFAOYSA-N
CCC(C)C#CC1=CC=C(C=C1)C(=CCC1=CC=C(Cl)C=C1)C(F)(F)C1=CN=CC=C1
C27H24ClF2N
null
null
3-[4-(4-chlorophenyl)-1,1-difluoro-2-[4-(3-methylpent-1-yn-1-yl)phenyl]but-2-en-1-yl]pyridine
null
null
null
InChI=1S/C25H26FN5O3S/c1-6-27-23(33)25(4,5)31-22(32)18-14(2)15(3)19(21-28-11-12-35-21)29-20(18)30(24(31)34)13-16-9-7-8-10-17(16)26/h7-12H,6,13H2,1-5H3,(H,27,33)
AYGSLWVBOAGWGT-UHFFFAOYSA-N
CCNC(=O)C(C)(C)N1C(=O)N(CC2=C(F)C=CC=C2)C2=NC(C3=NC=CS3)=C(C)C(C)=C2C1=O
C25H26FN5O3S
null
null
N-ethyl-2-{1-[(2-fluorophenyl)methyl]-5,6-dimethyl-2,4-dioxo-7-(1,3-thiazol-2-yl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-3-yl}-2-methylpropanamide
null
null
null
InChI=1S/C24H20ClF3N6O2/c25-17-6-4-16-14-19(7-5-15(16)13-17)34-21(29-23(31-34)24(26,27)28)22(36)30-32-11-8-18(9-12-32)33-10-2-1-3-20(33)35/h1-7,10,13-14,18H,8-9,11-12H2,(H,30,36)
AYGWDIDUKFZVSE-UHFFFAOYSA-N
FC(F)(F)C1=NN(C(=N1)C(=O)NN1CCC(CC1)N1C=CC=CC1=O)C1=CC2=C(C=C1)C=C(Cl)C=C2
C24H20ClF3N6O2
null
null
1-(6-chloronaphthalen-2-yl)-N-[4-(2-oxo-1,2-dihydropyridin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C19H18O7/c1-9-11(20)7-12(21)17-13(22)8-14(26-18(9)17)10-5-15(23-2)19(25-4)16(6-10)24-3/h5-8,20-21H,1-4H3
AYGXMESOMGOVGB-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(O)C(C)=C2O1
C19H18O7
CC1=C(C=C(C2=C1OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O)O
5,7-dihydroxy-8-methyl-2-(3,4,5-trimethoxyphenyl)chromen-4-one
5,7-dihydroxy-8-methyl-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
{"alternativeparents":["CHEMONTID:0002595","CHEMONTID:0002992","CHEMONTID:0002993","CHEMONTID:0001615","CHEMONTID:0000144","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0004646","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:000394...
null
null
InChI=1S/C46H68N10O11S/c1-26(2)37(48)44(64)52-32(22-29-14-7-5-8-15-29)42(62)51-31(18-11-12-20-47)41(61)50-27(3)39(59)55-38(28(4)57)45(65)53-33(23-30-16-9-6-10-17-30)43(63)54-34(25-68)40(60)49-24-36(58)56-21-13-19-35(56)46(66)67/h5-10,14-17,26-28,31-35,37-38,57,68H,11-13,18-25,47-48H2,1-4H3,(H,49,60)(H,50,61)(H,51,62)(H...
AYGYWOBRWVMSFG-UHAVCGLPSA-N
CC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O
C46H68N10O11S
null
null
(2S)-1-{2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-phenylpropanamido]hexanamido]propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-sulfanylpropanamido]acetyl}pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C16H20NOS.C5H5.Fe/c1-11(2)17(12(3)4)16(18)14-6-5-13(9-14)15-7-8-19-10-15;1-2-4-5-3-1;/h5-12H,1-4H3;1-5H;/q2*-1;+2
AYGZEKYMGIAGSI-UHFFFAOYSA-N
[Fe++]123456789[CH-]%10[CH]1=[CH]2[CH]3=[CH]4%10.CC(C)N(C(C)C)C(=O)[C-]51[CH]6=[CH]7[C]8(C2=CSC=C2)=[CH]91 |c:3,7,22,30,t:27,(5.14,4.6,;7.22,1.36,;5.88,2.13,;4.33,2.13,;3,1.36,;5.09,,;,7.88,;.76,8.32,;.76,9.2,;1.53,7.88,;1.53,7,;.76,6.56,;2.29,6.56,;2.29,8.32,;2.29,9.2,;3.05,7.88,;4.38,7.11,;5.93,7.11,;7.27,7.88,;8.15,...
C21H25FeNOS
null
null
6'-[bis(propan-2-yl)carbamoyl]-3'-(thiophen-3-yl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C19H11F3N4OS/c20-12-8-23-19(24-9-12)27-14-7-6-13(11-4-2-1-3-5-11)26-15(14)16-17(18(21)22)28-10-25-16/h1-10,18H
AYHFSEDXDRTSQH-UHFFFAOYSA-N
FC(F)C1=C(N=CS1)C1=C(OC2=NC=C(F)C=N2)C=CC(=N1)C1=CC=CC=C1
C19H11F3N4OS
null
null
2-({2-[5-(difluoromethyl)-1,3-thiazol-4-yl]-6-phenylpyridin-3-yl}oxy)-5-fluoropyrimidine
null
null
null
InChI=1S/C21H14BrN3/c22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h1-14H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D
AYHGAQGOMUQMTR-WZAAGXFHSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=NC(=NC(=N1)C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H])C1=C([2H])C([2H])=C(Br)C([2H])=C1[2H]
C21H14BrN3
null
null
2-[4-bromo(2,3,5,6-²H₄)phenyl]-4,6-bis[(2,3,4,5,6-²H₅)phenyl]-1,3,5-triazine
null
null
null
InChI=1S/C24H19ClF2N2OS/c1-16(18-3-2-12-28-14-18)23(29-30-15-19-5-7-22(25)31-19)20-6-4-17(13-21(20)26)8-9-24(27)10-11-24/h2-7,12-14,16H,10-11,15H2,1H3
AYHGBXQLISXALL-UHFFFAOYSA-N
CC(C(=NOCC1=CC=C(Cl)S1)C1=C(F)C=C(C=C1)C#CC1(F)CC1)C1=CN=CC=C1
C24H19ClF2N2OS
CC(C(=NOCC1=CC=C(Cl)S1)C1=C(F)C=C(C=C1)C#CC1(F)CC1)C1=CN=CC=C1
null
[(5-chlorothiophen-2-yl)methoxy](1-{2-fluoro-4-[2-(1-fluorocyclopropyl)ethynyl]phenyl}-2-(pyridin-3-yl)propylidene)amine
null
null
null
InChI=1S/C20H22/c1-2-8-15(9-3-1)14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-4,6,8-10,12,17,19-20H,5,7,11,13-14H2
AYHJDBDWIPFGEK-UHFFFAOYSA-N
C(C1C2CCCCC2C2=CC=CC=C12)C1=CC=CC=C1
C20H22
null
null
9-benzyl-2,3,4,4a,9,9a-hexahydro-1H-fluorene
null
null
null
InChI=1S/C21H15ClFN7O3S/c1-12-25-7-8-29(12)15-5-6-17(16(22)10-15)26-20(31)19-27-21(34(2,32)33)28-30(19)18-9-14(23)4-3-13(18)11-24/h3-10H,1-2H3,(H,26,31)
AYHKHTYATNXFGQ-UHFFFAOYSA-N
CC1=NC=CN1C1=CC(Cl)=C(NC(=O)C2=NC(=NN2C2=C(C=CC(F)=C2)C#N)[S](C)(=O)=O)C=C1
C21H15ClFN7O3S
null
null
N-[2-chloro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(2-cyano-5-fluorophenyl)-3-methanesulfonyl-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C19H22F3N3O/c1-13-7-9-15(10-8-13)12-14(2)25(24(3)4)18(26)16-6-5-11-23-17(16)19(20,21)22/h5-11,14H,12H2,1-4H3
AYHNDDXZDAXQOI-UHFFFAOYSA-N
CC(CC1=CC=C(C)C=C1)N(N(C)C)C(=O)C1=C(N=CC=C1)C(F)(F)F
C19H22F3N3O
null
null
N',N'-dimethyl-N-[1-(4-methylphenyl)propan-2-yl]-2-(trifluoromethyl)pyridine-3-carbohydrazide
null
null
null
InChI=1S/C20H17ClF4N2O4S/c1-10(28)31-9-19(17(29)26-13-5-3-4-12(21)16(13)22)11(8-27(2)18(19)30)14-6-7-15(32-14)20(23,24)25/h3-7,11H,8-9H2,1-2H3,(H,26,29)
AYHNDGQMVYRWRE-UHFFFAOYSA-N
CN1CC(C2=CC=C(S2)C(F)(F)F)C(COC(C)=O)(C(=O)NC2=C(F)C(Cl)=CC=C2)C1=O
C20H17ClF4N2O4S
null
null
{3-[(3-chloro-2-fluorophenyl)carbamoyl]-1-methyl-2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidin-3-yl}methyl acetate
null
null
null
InChI=1S/C75H88N12O15/c1-42(2)33-57-68(96)82-58(35-45-18-22-49(88)23-19-45)67(95)78-43(3)65(93)80-60(37-47-40-76-54-16-9-8-15-52(47)54)70(98)83-61(38-48-41-77-55-27-26-51(90)39-53(48)55)71(99)84-62(36-46-20-24-50(89)25-21-46)73(101)87-32-12-17-63(87)72(100)86-75(30-10-5-11-31-75)74(102)85-59(34-44-13-6-4-7-14-44)69(97)...
AYHNSOIPNKIKOT-RLOMRWJUSA-N
[H][C@]12CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CNC3=CC=C(O)C=C13)NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1(CCCCC1)NC2=O
C75H88N12O15
null
null
3-[(6'S,9'S,12'S,15'S,18'S,21'S,24'S,27'S,32'aR)-6'-benzyl-24'-[(5-hydroxy-1H-indol-3-yl)methyl]-15',27'-bis[(4-hydroxyphenyl)methyl]-21'-[(1H-indol-3-yl)methyl]-18'-methyl-12'-(2-methylpropyl)-1',4',7',10',13',16',19',22',25',28'-decaoxo-triacontahydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,2...
null
null
null
InChI=1S/C13H26O5Si/c1-12(2,3)19(4,5)17-7-13(16)6-8(14)9(15)10-11(13)18-10/h8-11,14-16H,6-7H2,1-5H3/t8-,9+,10+,11+,13+/m1/s1
AYHOBIOEZYEGSL-XPCJQDJLSA-N
CC(C)(C)[Si](C)(C)OC[C@]1(C[C@H]([C@@H]([C@H]2[C@@H]1O2)O)O)O
C13H26O5Si
CC(C)(C)[Si](C)(C)OCC1(CC(C(C2C1O2)O)O)O
(1S,2S,3R,5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
(1S,2S,3R,5S,6S)-5-{[(tert-butyldimethylsilyl)oxy]methyl}-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
null
null
null
InChI=1S/C33H37Cl2N2O4PS/c34-28-13-8-25(9-14-28)22-42(39,31-4-2-1-3-5-31)37(43(40,41)23-26-10-15-29(35)16-11-26)30-17-18-32-27(20-30)12-19-33(38)36(32)21-24-6-7-24/h8-11,13-18,20,24,31H,1-7,12,19,21-23H2
AYHQPOJRAMBSMU-UHFFFAOYSA-N
ClC1=CC=C(C[P](=O)(C2CCCCC2)N(C2=CC=C3N(CC4CC4)C(=O)CCC3=C2)[S](=O)(=O)CC2=CC=C(Cl)C=C2)C=C1
C33H37Cl2N2O4PS
ClC1=CC=C(CP(=O)(C2CCCCC2)N(C2=CC=C3N(CC4CC4)C(=O)CCC3=C2)S(=O)(=O)CC2=CC=C(Cl)C=C2)C=C1
null
1-(4-chlorophenyl)-N-{[(4-chlorophenyl)methyl](cyclohexyl)phosphoryl}-N-[1-(cyclopropylmethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
null
null
null
InChI=1S/C24H17F4N7O2/c1-4-14-7-6-8-19(35-23(36)33(3)31-32-35)16(14)13-37-21-10-18(25)20(9-17(21)24(26,27)28)34-15(11-29)12-30-22(34)5-2/h1,6-10,12H,5,13H2,2-3H3
AYHSLKKLJXCVOU-UHFFFAOYSA-N
CCC1=NC=C(C#N)N1C1=CC(=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C24H17F4N7O2
null
null
2-ethyl-1-(4-{[2-ethynyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-2-fluoro-5-(trifluoromethyl)phenyl)-1H-imidazole-5-carbonitrile
null
null
null
InChI=1S/C27H28N6O4/c1-36-20-7-8-21-17(15-37-23(21)12-20)11-24(34)31-18-5-2-4-16(10-18)22-14-30-26(28)25(33-22)27(35)32-19-6-3-9-29-13-19/h2,4-5,7-8,10,12,14-15,19,29H,3,6,9,11,13H2,1H3,(H2,28,30)(H,31,34)(H,32,35)/t19-/m0/s1
AYHTXEDIDAWBOJ-IBGZPJMESA-N
COC1=CC=C2C(CC(=O)NC3=CC(=CC=C3)C3=NC(C(=O)N[C@H]4CCCNC4)=C(N)N=C3)=COC2=C1
C27H28N6O4
COC1=CC2=C(C=C1)C(=CO2)CC(=O)NC3=CC=CC(=C3)C4=CN=C(C(=N4)C(=O)NC5CCCNC5)N
3-amino-6-[3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
3-amino-6-{3-[2-(6-methoxy-1-benzofuran-3-yl)acetamido]phenyl}-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
null
{"ca":1,"ep":2,"us":1,"wo":1}
null
InChI=1S/C21H18BrCl2N5O3S/c1-4-33-17-7-5-6-15(29-21(30)28(3)26-27-29)13(17)10-31-16-9-14(23)12(8-11(16)2)20-25-19(24)18(22)32-20/h5-9H,4,10H2,1-3H3
AYHWASYGKWUVLI-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=NC(Cl)=C(Br)O2)C(Cl)=C1
C21H18BrCl2N5O3S
null
null
1-(2-{[4-(5-bromo-4-chloro-1,3-oxazol-2-yl)-5-chloro-2-methylphenoxy]methyl}-3-(ethylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H17F2N3O2/c1-12-4-6-14(16(23)8-12)21-15-9-13(28-2)5-7-18(15)26-22(27-21)19-10-20(29-3)17(24)11-25-19/h4-11H,1-3H3
AYIASVZYDGTCPV-UHFFFAOYSA-N
COC1=CC2=C(C=C1)N=C(N=C2C1=C(F)C=C(C)C=C1)C1=CC(OC)=C(F)C=N1
C22H17F2N3O2
null
null
2-(5-fluoro-4-methoxypyridin-2-yl)-4-(2-fluoro-4-methylphenyl)-6-methoxyquinazoline
null
null
null
InChI=1S/C47H83N15O17/c1-23(2)20-30(44(76)62-37(24(3)4)45(77)61-32(46(78)79)21-33(51)63)59-43(75)31(22-36(68)69)60-40(72)27(12-9-19-54-47(52)53)56-41(73)28(13-15-34(64)65)58-42(74)29(14-16-35(66)67)57-39(71)26(11-6-8-18-49)55-38(70)25(50)10-5-7-17-48/h23-32,37H,5-22,48-50H2,1-4H3,(H2,51,63)(H,55,70)(H,56,73)(H,57,71)(H...
AYICPEVKQKOGND-ULRDLXNFSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O
C47H83N15O17
null
null
(4S)-4-[(2S)-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]-4-carboxybutanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C11H9Cl5NOP2.Cl6P/c12-10-8-19(13,14)11(20(15,16)18)7-17(10)6-9-4-2-1-3-5-9;1-7(2,3,4,5)6/h1-5,7-8H,6H2;/q+1;-1
AYIDLQOOLYJJLW-UHFFFAOYSA-N
[Cl-][P+5]([Cl-])([Cl-])([Cl-])([Cl-])[Cl-].ClC1=C[P+](Cl)(Cl)C(=CN1CC1=CC=CC=C1)[P](Cl)(Cl)=O
C11H9Cl11NOP3
null
null
null
null
null
null
InChI=1S/C24H18Cl2F6N4O4S/c1-3-35-10-13(17(37)9-19(35)40-11-23(28,29)24(30,31)32)21-22(41(38,39)4-2)36-18(33-21)6-5-16(34-36)12-7-14(25)20(27)15(26)8-12/h5-10H,3-4,11H2,1-2H3
AYIDYMFUFRZELR-UHFFFAOYSA-N
CCN1C=C(C2=C(N3N=C(C=CC3=N2)C2=CC(Cl)=C(F)C(Cl)=C2)[S](=O)(=O)CC)C(=O)C=C1OCC(F)(F)C(F)(F)F
C24H18Cl2F6N4O4S
null
null
5-[6-(3,5-dichloro-4-fluorophenyl)-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-1-ethyl-2-(2,2,3,3,3-pentafluoropropoxy)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C48H29NS/c1-2-13-33(14-3-1)49(44-20-10-12-31-23-24-32-22-21-30-11-4-5-15-35(30)47(32)48(31)44)34-25-26-40-43-28-41-38-18-8-6-16-36(38)37-17-7-9-19-39(37)42(41)29-46(43)50-45(40)27-34/h1-29H
AYIHAQMFDXKNOL-UHFFFAOYSA-N
S1C2=CC(=CC=C2C2=CC3=C(C=C12)C1=CC=CC=C1C1=CC=CC=C31)N(C1=CC=CC=C1)C1=CC=CC2=CC=C3C=CC4=CC=CC=C4C3=C12
C48H29NS
null
null
N-{benzo[c]phenanthren-1-yl}-N-phenyl-23-thiahexacyclo[12.11.0.0²,⁷.0⁸,¹³.0¹⁶,²⁴.0¹⁷,²²]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaen-20-amine
null
null
null
InChI=1S/C14H9BrCl2N2O2S/c1-5-11(20)10(14(21)19(2)18-5)9-7-3-6(16)4-8(17)12(7)22-13(9)15/h3-4,20H,1-2H3
AYIIGVGSMRFOPM-UHFFFAOYSA-N
CN1N=C(C)C(O)=C(C2=C(Br)SC3=C(Cl)C=C(Cl)C=C23)C1=O
C14H9BrCl2N2O2S
null
null
4-(2-bromo-5,7-dichloro-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C17H15ClF2N4/c18-13-4-1-12(2-5-13)3-8-17(23-24-11-21-10-22-24)15-7-6-14(19)9-16(15)20/h1-2,4-7,9-11,17,23H,3,8H2
AYIJZOPIQNUBTJ-UHFFFAOYSA-N
FC1=CC(F)=C(C=C1)C(CCC1=CC=C(Cl)C=C1)NN1C=NC=N1
C17H15ClF2N4
null
null
N-[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)propyl]-1H-1,2,4-triazol-1-amine
null
null
null
InChI=1S/C20H21NO3.ClH/c1-4-16-18(13-7-5-6-8-17(13)24-16)20(23)14-9-11(2)19(22)15(10-21)12(14)3;/h5-9,22H,4,10,21H2,1-3H3;1H
AYIOGUZCNUILCZ-UHFFFAOYSA-N
Cl.CCC1=C(C(=O)C2=C(C)C(CN)=C(O)C(C)=C2)C2=CC=CC=C2O1
C20H22ClNO3
null
null
2-(aminomethyl)-4-(2-ethyl-1-benzofuran-3-carbonyl)-3,6-dimethylphenol hydrochloride
null
null
null
InChI=1S/C19H11F6N3O2/c20-15-3-11(4-16(21)18(15)22)14(7-27)13(5-17(29)30-9-19(23,24)25)10-1-2-12(6-26)28-8-10/h1-4,8,13-14H,5,9H2/t13-,14-/m0/s1
AYIRBUURRTUTIU-ZCWZLOQUSA-N
FC1=CC(=CC(F)=C1F)[C@H](C#N)[C@@H](CC(=O)OCC(F)(F)F)C1=CN=C(C=C1)C#N
C19H11F6N3O2
null
null
2,2,2-trifluoroethyl (3R,4R)-4-cyano-3-(6-cyanopyridin-3-yl)-4-(3,4,5-trifluorophenyl)butanoate
null
null
null
InChI=1S/C32H50O6/c1-6-9-24(25-14-12-22(10-7-18-33)27(29(25)37)31(2,3)16-20-35)26-15-13-23(11-8-19-34)28(30(26)38)32(4,5)17-21-36/h12-15,24,33-38H,6-11,16-21H2,1-5H3
AYIRYDBLDPHMER-UHFFFAOYSA-N
CCCC(C1=C(O)C(=C(CCCO)C=C1)C(C)(C)CCO)C1=C(O)C(=C(CCCO)C=C1)C(C)(C)CCO
C32H50O6
null
null
2-(4-hydroxy-2-methylbutan-2-yl)-6-{1-[2-hydroxy-3-(4-hydroxy-2-methylbutan-2-yl)-4-(3-hydroxypropyl)phenyl]butyl}-3-(3-hydroxypropyl)phenol
null
null
null
InChI=1S/C23H34O4/c1-7-14-26-22-20(24)18(6)19(21(25)23(22)27-15-8-2)13-12-17(5)11-9-10-16(3)4/h10,12H,7-9,11,13-15H2,1-6H3
AYISGAATRLKJNI-UHFFFAOYSA-N
CCCOC1=C(OCCC)C(=O)C(CC=C(C)CCC=C(C)C)=C(C)C1=O
C23H34O4
null
null
2-(3,7-dimethylocta-2,6-dien-1-yl)-3-methyl-5,6-dipropoxycyclohexa-2,5-diene-1,4-dione
null
null
null
InChI=1S/C51H83N15O25P2/c1-24(2)41(51(84)64-31(17-28-11-7-6-8-12-28)46(79)65-35(23-68)50(83)60-29(42(54)75)13-9-10-16-52)66-48(81)32(18-36(53)70)62-47(80)33(19-40(92(85,86)87)91-93(88,89)90)63-49(82)34(22-67)59-38(72)21-55-37(71)20-56-45(78)30(14-15-39(73)74)61-44(77)26(4)58-43(76)25(3)57-27(5)69/h6-8,11-12,24-26,29-35...
AYISRNJTRXVMRH-GQFIAITISA-N
CC(C)[C@H](N=C(O)[C@H](CC(O)=N)N=C(O)[C@H](CC(OP(O)(O)=O)P(O)(O)=O)N=C(O)[C@H](CO)N=C(O)CN=C(O)CN=C(O)[C@H](CCC(O)=O)N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(C)O)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCCCN)C(O)=N
C51H83N15O25P2
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(OP(=O)(O)O)[P+](O)(O)[O-])NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C
(4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosp...
null
{"alternativeparents":["CHEMONTID:0000348","CHEMONTID:0004321","CHEMONTID:0004323","CHEMONTID:0004312","CHEMONTID:0004310","CHEMONTID:0001189","CHEMONTID:0004316","CHEMONTID:0002309","CHEMONTID:0004314","CHEMONTID:0000188","CHEMONTID:0003458","CHEMONTID:0001096","CHEMONTID:0003922","CHEMONTID:0001302","CHEMONTID:000166...
null
null
InChI=1S/C25H33N5O6/c1-5-29-15-25(3,4)36-21-19(22(29)32)20(27-23(28-21)30-10-12-34-14-16(30)2)17-6-8-18(9-7-17)26-24(33)35-13-11-31/h6-9,16,31H,5,10-15H2,1-4H3,(H,26,33)/t16-/m0/s1
AYIXHGBEUTZJEW-INIZCTEOSA-N
CCN1CC(C)(C)OC2=NC(=NC(C3=CC=C(NC(=O)OCCO)C=C3)=C2C1=O)N1CCOC[C@@H]1C
C25H33N5O6
CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)OCCO)cc3)c2C1=O
2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate
2-hydroxyethyl N-(4-{6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-5H,6H,7H,8H-pyrimido[5,4-f][1,4]oxazepin-4-yl}phenyl)carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004714","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0000392","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0001831","CHEMONTID:000...
{"wo":1,"us":2}
null
InChI=1S/C45H81N13O11/c1-5-27(4)37(55-35(60)25-51-38(61)28(49)14-6-9-19-46)42(65)53-30(16-8-11-21-48)43(66)57-22-12-17-32(57)41(64)54-31(24-34(50)59)40(63)52-29(15-7-10-20-47)39(62)56-36(26(2)3)44(67)58-23-13-18-33(58)45(68)69/h26-33,36-37H,5-25,46-49H2,1-4H3,(H2,50,59)(H,51,61)(H,52,63)(H,53,65)(H,54,64)(H,55,60)(H,56...
AYJALVAMUXCEOD-JVWLQIHWSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
C45H81N13O11
null
null
(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S,3S)-2-{2-[(2S)-2,6-diaminohexanamido]acetamido}-3-methylpentanamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]hexanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C24H34N2O7/c1-4-24(2,3)21(29)22(30)26-13-6-5-9-19(26)23(31)33-18(15-32-16-20(27)28)11-10-17-8-7-12-25-14-17/h7-8,12,14,18-19H,4-6,9-11,13,15-16H2,1-3H3,(H,27,28)/t18-,19+/m1/s1
AYJKQYQSZJSZIL-MOPGFXCFSA-N
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC2=CN=CC=C2)COCC(=O)O
C24H34N2O7
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCC2=CN=CC=C2)COCC(=O)O
2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]acetic acid
2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy]-4-(pyridin-3-yl)butoxy]acetic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0000335","CHEMONTID:0000089","CHEMONTID:0000346","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0004176","CHEMONTID:0001167","CHEMONTID:0001...
{"us":1}
null
InChI=1S/C19H15BrFN5O3S/c1-25-19(27)26(24-23-25)14-5-3-4-13(20)12(14)9-29-15-7-6-11(8-16(15)28-2)17-18(21)30-10-22-17/h3-8,10H,9H2,1-2H3
AYJLQCWTJWSNCF-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=CC(=C1)C1=C(F)SC=N1
C19H15BrFN5O3S
null
null
1-(3-bromo-2-{[4-(5-fluoro-1,3-thiazol-4-yl)-2-methoxyphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H14O/c1-4-7-9(10)8(5-2)6-3/h4-10H,2-3H2,1H3/b7-4+
AYJMUARSNXHNDA-QPJJXVBHSA-N
C/C=C/C(C(C=C)C=C)O
C9H14O
CC=CC(C(C=C)C=C)O
(5E)-3-ethenylhepta-1,5-dien-4-ol
(5E)-3-ethenylhepta-1,5-dien-4-ol
{"alternativeParents":["CHEMONTID:0004150"],"directParent":"CHEMONTID:0001661","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000129","substituents":["Secondary alcohol","Hydrocarbon derivative","Aliphatic acyclic compound"],"superclass":"C...
null
null
InChI=1S/C18H24N2O4/c1-11-9-15(23-17(22)12-7-8-12)20(16(11)21)14-10-18(2,24-19-14)13-5-3-4-6-13/h9,12-13,15H,3-8,10H2,1-2H3
AYJPQCYMNAREDV-UHFFFAOYSA-N
CC1=CC(OC(=O)C2CC2)N(C2=NOC(C)(C2)C2CCCC2)C1=O
C18H24N2O4
null
null
1-(5-cyclopentyl-5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C22H21NO5.O/c1-4-28-21(25)22(26)18(13-9-11-14(27-3)12-10-13)17-15-7-5-6-8-16(15)23(2)19(17)20(22)24;/h5-12,18,26H,4H2,1-3H3;/t18-,22-;/m1./s1
AYJQMVLPFPMYQK-UNNGIITASA-N
[O].CCOC(=O)[C@@]1(O)[C@@H](C2=C(N(C)C3=CC=CC=C23)C1=O)C1=CC=C(OC)C=C1
C22H21NO6
[O].CCOC(=O)C1(O)C(C2=C(N(C)C3=CC=CC=C23)C1=O)C1=CC=C(OC)C=C1
null
ethyl (1R,2R)-2-hydroxy-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H,2H,3H,4H-cyclopenta[b]indole-2-carboxylate oxidanylidene
null
null
null
InChI=1S/C26H28FN9O2/c1-15(2)36-25(31-32-33-36)20-4-3-5-24(29-20)30-26(38)18-10-22(35-13-21(28-14-35)16-6-7-16)23(11-19(18)27)34-9-8-17(37)12-34/h3-5,10-11,13-17,37H,6-9,12H2,1-2H3,(H,29,30,38)
AYJUZSOIGOZPEE-UHFFFAOYSA-N
CC(C)N1N=NN=C1C1=NC(NC(=O)C2=CC(N3C=NC(=C3)C3CC3)=C(C=C2F)N2CCC(O)C2)=CC=C1
C26H28FN9O2
null
null
5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-(3-hydroxypyrrolidin-1-yl)-N-{6-[1-(propan-2-yl)-1H-1,2,3,4-tetrazol-5-yl]pyridin-2-yl}benzamide
null
null
null
InChI=1S/C24H27ClFNOS2/c1-16-11-17(2)13-21(12-16)30-24(27-18-5-4-6-19(14-18)28-3)9-10-29-20-7-8-23(26)22(25)15-20/h4-10,14-17,21H,11-13H2,1-3H3/b10-9+,27-24?
AYJWQSGDRKSIJW-OUQYXTHJSA-N
COC1=CC=CC(=C1)N=C(SC1CC(C)CC(C)C1)\C=C\SC1=CC(Cl)=C(F)C=C1
C24H27ClFNOS2
null
null
(2E)-3-[(3-chloro-4-fluorophenyl)sulfanyl]-1-[(3,5-dimethylcyclohexyl)sulfanyl]-N-(3-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C24H25FN4O4/c1-14-8-9-21(25)19(10-14)22-27-13-20(24(32)33-18-7-3-6-17(30)12-18)23(31)29(22)16-5-2-4-15(11-16)28-26/h8-10,12-13,16H,2-7,11,26H2,1H3
AYJXWGDHWMQKIB-UHFFFAOYSA-N
CC1=CC(=C(F)C=C1)C1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1C1CCCC(C1)=NN
C24H25FN4O4
null
null
3-oxocyclohex-1-en-1-yl 2-(2-fluoro-5-methylphenyl)-1-(3-hydrazinylidenecyclohexyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C26H24ClFN4O2/c1-26(2,3)25(34)30-13-15-4-9-21(27)20(10-15)24(33)31-19-11-17-12-22(32-23(17)29-14-19)16-5-7-18(28)8-6-16/h4-12,14H,13H2,1-3H3,(H,29,32)(H,30,34)(H,31,33)
AYJYJBOELBRSPI-UHFFFAOYSA-N
CC(C)(C)C(=O)NCC1=CC=C(Cl)C(=C1)C(=O)NC1=CN=C2NC(=CC2=C1)C1=CC=C(F)C=C1
C26H24ClFN4O2
CC(C)(C)C(=O)NCC1=CC=C(Cl)C(=C1)C(=O)NC1=CN=C2NC(=CC2=C1)C1=CC=C(F)C=C1
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
2-chloro-5-[(2,2-dimethylpropanamido)methyl]-N-[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
null
{"wo":1}
null
InChI=1S/C18H20BClO2/c1-17(2)18(3,4)22-19(21-17)15-10-8-13(9-11-15)14-6-5-7-16(20)12-14/h5-12H,1-4H3
AYJZJTISYWGXQT-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC(=CC=C3)Cl
C18H20BClO2
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC(=CC=C3)Cl
2-[4-(3-chlorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-{3'-chloro-[1,1'-biphenyl]-4-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C18H24N4O5S/c1-2-17(23)19-15-3-5-16(6-4-15)28(25,26)22-9-7-20(8-10-22)18(24)21-11-13-27-14-12-21/h2-6H,1,7-14H2,(H,19,23)
AYKDPUVLGSQSDX-UHFFFAOYSA-N
C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)N3CCOCC3
C18H24N4O5S
C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)N3CCOCC3
N-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
N-(4-{[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonyl}phenyl)prop-2-enamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0004233","CHEMONTID:0002307","CHEMONTID:0002316","CHEMONTID:0003282","CHEMONTID:0001585","CHEMONTID:0004450","CHEMONTID:0001157","CHEMONTID:0001663","CHEMONTID:0000517","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:000...
{"wo":1,"us":2}
null
InChI=1S/C15H15N/c1-2-13(12-8-4-3-5-9-12)14-10-6-7-11-15(14)16/h2-11,13H,1,16H2
AYKDXBFGKWBNKS-UHFFFAOYSA-N
C=CC(C1=CC=CC=C1)C2=CC=CC=C2N
C15H15N
C=CC(C1=CC=CC=C1)C2=CC=CC=C2N
2-(1-phenylprop-2-enyl)aniline
2-(1-phenylprop-2-en-1-yl)aniline
null
{"ep":2}
null
InChI=1S/C36H44F3N9O3/c1-22-19-47(11-8-30(49)50)12-13-48(22)29-18-40-27(17-41-29)33-44-32-28(46(2)20-35(21-51-3)9-4-5-10-35)15-26(43-34(32)45-33)24-14-25(36(37,38)39)31(42-16-24)23-6-7-23/h14-18,22-23H,4-13,19-21H2,1-3H3,(H,49,50)(H,43,44,45)/t22-/m1/s1
AYKLUDQVVIYJLV-JOCHJYFZSA-N
C[C@@H]1CN(CCN1C2=NC=C(N=C2)C3=NC4=C(N3)C(=CC(=N4)C5=CC(=C(N=C5)C6CC6)C(F)(F)F)N(C)CC7(CCCC7)COC)CCC(=O)O
C36H44F3N9O3
CC1CN(CCN1C2=NC=C(N=C2)C3=NC4=C(N3)C(=CC(=N4)C5=CC(=C(N=C5)C6CC6)C(F)(F)F)N(C)CC7(CCCC7)COC)CCC(=O)O
3-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)pyridin-3-yl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoic acid
3-[(3R)-4-(5-{5-[6-cyclopropyl-5-(trifluoromethyl)pyridin-3-yl]-7-({[1-(methoxymethyl)cyclopentyl]methyl}(methyl)amino)-1H-imidazo[4,5-b]pyridin-2-yl}pyrazin-2-yl)-3-methylpiperazin-1-yl]propanoic acid
null
null
null
InChI=1S/C27H27F2N3O/c1-26(2,3)11-10-19-8-9-24(31-16-19)25(27(4,5)21-7-6-12-30-17-21)32-33-18-20-13-22(28)15-23(29)14-20/h6-9,12-17H,18H2,1-5H3
AYKMKKAWPXGVEK-UHFFFAOYSA-N
CC(C)(C)C#CC1=CC=C(N=C1)C(=NOCC1=CC(F)=CC(F)=C1)C(C)(C)C1=CN=CC=C1
C27H27F2N3O
null
null
[(3,5-difluorophenyl)methoxy]({1-[5-(3,3-dimethylbut-1-yn-1-yl)pyridin-2-yl]-2-methyl-2-(pyridin-3-yl)propylidene})amine
null
null
null
InChI=1S/C17H26ClN3O4/c1-7-8-12(22)24-11-9-10(2)20(6)16(23)21(11)15-13(18)14(25-19-15)17(3,4)5/h10-11H,7-9H2,1-6H3
AYKNCTRWALEAST-UHFFFAOYSA-N
CCCC(=O)OC1CC(C)N(C)C(=O)N1C1=NOC(=C1Cl)C(C)(C)C
C17H26ClN3O4
null
null
3-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-1,6-dimethyl-2-oxo-1,3-diazinan-4-yl butanoate
null
null
null
InChI=1S/C25H20ClF5N4O3/c1-12(2)14-6-5-7-19(35-24(36)34(4)32-33-35)16(14)10-37-20-9-18(26)15(8-13(20)3)17-11-38-22(23(27)28)21(17)25(29,30)31/h5-9,11,23H,1,10H2,2-4H3
AYKNQNOKZKDHNI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(Cl)=C(C=C2C)C2=COC(C(F)F)=C2C(F)(F)F)C(=CC=C1)C(C)=C
C25H20ClF5N4O3
null
null
1-[2-({5-chloro-4-[5-(difluoromethyl)-4-(trifluoromethyl)furan-3-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/C52H33N3/c1-3-19-41(20-4-1)52(42-21-5-2-6-22-42)47-25-12-11-23-43(47)46-33-45-38(32-48(46)52)18-13-24-44(45)51-54-49(39-28-26-34-14-7-9-16-36(34)30-39)53-50(55-51)40-29-27-35-15-8-10-17-37(35)31-40/h1-33H
AYLIIKWIRMULFP-UHFFFAOYSA-N
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C5C=CC=C(C5=C4)C6=NC(=NC(=N6)C7=CC8=CC=CC=C8C=C7)C9=CC1=CC=CC=C1C=C9)C1=CC=CC=C1
C52H33N3
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C5C=CC=C(C5=C4)C6=NC(=NC(=N6)C7=CC8=CC=CC=C8C=C7)C9=CC1=CC=CC=C1C=C9)C1=CC=CC=C1
2-(11,11-diphenylbenzo[b]fluoren-6-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
2-{11,11-diphenyl-11H-benzo[b]fluoren-6-yl}-4,6-bis(naphthalen-2-yl)-1,3,5-triazine
null
null
null
InChI=1S/C25H24F4N4O3S3/c1-5-38-20-9-7-8-18(33-24(34)32(3)30-31-33)15(20)12-35-19-11-17(26)14(10-16(19)25(27,28)29)22-23(37-4)21(13-36-22)39-6-2/h7-11,13H,5-6,12H2,1-4H3
AYLMBCXVQBFMBG-UHFFFAOYSA-N
CCSC1=COC(=C1SC)C1=CC(=C(OCC2=C(C=CC=C2SCC)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C25H24F4N4O3S3
null
null
1-[3-(ethylsulfanyl)-2-({4-[4-(ethylsulfanyl)-3-(methylsulfanyl)furan-2-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H14O2/c1-8(2)11(12(13)14)10-6-4-5-9(3)7-10/h4-7H,1-3H3,(H,13,14)
AYLNUQHJHYECII-UHFFFAOYSA-N
CC(C)=C(C(O)=O)C1=CC(C)=CC=C1
C12H14O2
CC1=CC=CC(=C1)C(=C(C)C)C(=O)O
3-methyl-2-(3-methylphenyl)but-2-enoic acid
3-methyl-2-(3-methylphenyl)but-2-enoic acid
null
{"ep":11,"us":16,"wo":2}
null
InChI=1S/C22H24N4OS/c1-27-14-12-19(24-20(13-14)28-2)22-25-18-11-5-3-4-9-16(18)21(26-22)15-8-6-7-10-17(15)23/h6-8,10,12-13H,3-5,9,11,23H2,1-2H3
AYLOPVBBZJGEGH-UHFFFAOYSA-N
COC1=CC(SC)=NC(=C1)C1=NC(=C2CCCCCC2=N1)C1=C(N)C=CC=C1
C22H24N4OS
null
null
2-{2-[4-methoxy-6-(methylsulfanyl)pyridin-2-yl]-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-yl}aniline
null
null
null
InChI=1S/C16H11FN4O2/c17-15-10-19-9-14(11-2-1-7-18-8-11)16(15)20-12-3-5-13(6-4-12)21(22)23/h1-10H,(H,19,20)
AYLUJEYSZJWGEL-UHFFFAOYSA-N
FC1=C(NC2=CC=C(C=C2)[N](=O)=O)C(=CN=C1)C1=CN=CC=C1
C16H11FN4O2
null
null
5-fluoro-N-(4-nitrophenyl)-[3,3'-bipyridin]-4-amine
null
null
null
InChI=1S/C26H34INS2/c1-5-7-12-21(4)25(11-6-2)30-26(28-24-16-9-8-13-20(24)3)17-18-29-23-15-10-14-22(27)19-23/h8-10,13-19,21,25H,5-7,11-12H2,1-4H3/b18-17+,28-26?
AYLZXPLZKDGCQT-MSIXLRFHSA-N
CCCCC(C)C(CCC)SC(\C=C\SC1=CC(I)=CC=C1)=NC1=C(C)C=CC=C1
C26H34INS2
null
null
(2E)-3-[(3-iodophenyl)sulfanyl]-1-[(5-methylnonan-4-yl)sulfanyl]-N-(2-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C15H13NO/c16-14-9-10-15(17)13(11-14)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11,17H,8,16H2
AYMHXGMBKRXEDQ-UHFFFAOYSA-N
NC1=CC(CC#CC2=CC=CC=C2)=C(O)C=C1
C15H13NO
NC1=CC(CC#CC2=CC=CC=C2)=C(O)C=C1
null
4-amino-2-(3-phenylprop-2-yn-1-yl)phenol
null
null
null
InChI=1S/C36H30N2O2/c1-2-40-36(39)35-33(38-32-20-12-10-18-30(32)34(35)27-16-7-4-8-17-27)24-28(25-13-5-3-6-14-25)23-29-22-21-26-15-9-11-19-31(26)37-29/h3-22,28H,2,23-24H2,1H3
AYMKWSBWUXPZCT-UHFFFAOYSA-N
CCOC(=O)C1=C(C2=CC=CC=C2N=C1CC(CC3=NC4=CC=CC=C4C=C3)C5=CC=CC=C5)C6=CC=CC=C6
C36H30N2O2
CCOC(=O)C1=C(C2=CC=CC=C2N=C1CC(CC3=NC4=CC=CC=C4C=C3)C5=CC=CC=C5)C6=CC=CC=C6
ethyl 4-phenyl-2-(2-phenyl-3-quinolin-2-ylpropyl)quinoline-3-carboxylate
ethyl 4-phenyl-2-[2-phenyl-3-(quinolin-2-yl)propyl]quinoline-3-carboxylate
null
null
null
InChI=1S/C123H164N28O42S/c1-5-191-120(83-43-61(2)54-151(83)118(184)70-46-90(190-4)91(47-71(70)124)193-42-8-6-7-41-192-69-18-11-62(12-19-69)108-135-72-20-13-64(44-80(72)137-108)109-136-73-21-17-68(45-81(73)138-109)148-39-37-147(3)38-40-148)149-55-66(132-60-149)16-28-93(161)126-35-36-150-98(166)48-92(119(150)185)194-59-8...
AYMLDXOOOVCVRL-QIYOOWMASA-N
CCOC([C@@H]1CC(=C)CN1C(=O)C1=CC(OC)=C(OCCCCCOC2=CC=C(C=C2)C2=NC3=C(N2)C=CC(=C3)C2=NC3=C(N2)C=C(C=C3)N2CCN(C)CC2)C=C1N)N1C=NC(CCC(O)=NCCN2C(=O)CC(SC[C@@H](N=C(O)[C@H](CCC(O)=NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N=C(O)[C@@H](CCC(O)=O)N=C(O)[C@H](CCC(O)=NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N=C(O)[C@@H](CCC(O)=O)N=C(O)[C...
C123H164N28O42S
CCOC(C1CC(=C)CN1C(=O)C2=CC(=C(C=C2N)OCCCCCOC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)C6=NC7=C(N6)C=CC(=C7)N8CCN(CC8)C)OC)N9C=C(N=C9)CCC(=O)NCCN1C(=O)CC(C1=O)SCC(C(=O)O)NC(=O)C(CCC(=O)NCC(C(C(C(CO)O)O)O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)NCC(C(C(C(CO)O)O)O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)NCC(C(C(C(CO)O)O)O)O)NC(=O)CCC(C(=O)O)N...
null
(2S)-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-2-{[1-(2-{[3-(1-{[(2S)-1-(2-amino-5-methoxy-4-{[5-(4-{5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenoxy)pentyl]oxy}benzoyl)-4-methylidenepyrrolidin-2-yl](ethoxy)methyl}-1H-imidazol-4-yl)-1-hydroxypropylidene]amino}ethyl)-2,5...
null
{"wo":1}
null
InChI=1S/C16H15BrN4O/c1-3-12-4-5-15(22-16-18-7-11(2)8-19-16)14(6-12)21-10-13(17)9-20-21/h4-10H,3H2,1-2H3
AYMLKADWPQVFGS-UHFFFAOYSA-N
CCC1=CC(N2C=C(Br)C=N2)=C(OC2=NC=C(C)C=N2)C=C1
C16H15BrN4O
null
null
2-[2-(4-bromo-1H-pyrazol-1-yl)-4-ethylphenoxy]-5-methylpyrimidine
null
null
null
InChI=1S/C17H15FN6O2S2/c1-9-15(16(19)24-23-9)17-22-12-6-11(18)14(7-13(12)27-17)28(25,26)21-8-10-2-4-20-5-3-10/h2-7,21H,8H2,1H3,(H3,19,23,24)
AYMNDSCQMZZEPC-UHFFFAOYSA-N
CC1=C(C(=NN1)N)C2=NC3=CC(=C(C=C3S2)S(=O)(=O)NCC4=CC=NC=C4)F
C17H15FN6O2S2
CC1=C(C(=NN1)N)C2=NC3=CC(=C(C=C3S2)S(=O)(=O)NCC4=CC=NC=C4)F
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-[(pyridin-4-yl)methyl]-1,3-benzothiazole-6-sulfonamide
null
{"ca":1,"ep":2,"us":8,"wo":1}
null
InChI=1S/C22H23N3O6S/c1-3-31-21(26)22(16-23,14-18-7-5-4-6-8-18)13-17(2)15-24-32(29,30)20-11-9-19(10-12-20)25(27)28/h4-12,24H,2-3,13-15H2,1H3/t22-/m0/s1
AYMOOMKZTGRYSO-QFIPXVFZSA-N
CCOC(=O)[C@@](CC(=C)CN[S](=O)(=O)C1=CC=C(C=C1)[N](=O)=O)(CC1=CC=CC=C1)C#N
C22H23N3O6S
null
null
ethyl (2R)-2-benzyl-2-cyano-4-[(4-nitrobenzenesulfonamido)methyl]pent-4-enoate
null
null
null