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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/C16H12N2O2/c19-15-6-7-20-16-5-4-10(8-12(15)16)11-2-1-3-14-13(11)9-17-18-14/h1-5,8-9H,6-7H2,(H,17,18)
ASBOSMYRHGYXNQ-UHFFFAOYSA-N
C1COC2=C(C1=O)C=C(C=C2)C3=C4C=NNC4=CC=C3
C16H12N2O2
C1COC2=C(C1=O)C=C(C=C2)C3=C4C=NNC4=CC=C3
6-(1H-indazol-4-yl)-2,3-dihydrochromen-4-one
6-(1H-indazol-4-yl)-3,4-dihydro-2H-1-benzopyran-4-one
null
null
null
InChI=1S/C16H29NO3Si/c1-14(2,20-21(5,6)7)12-11-13(19-17-12)15(3)8-9-16(11,4)18-10-15/h11,13H,8-10H2,1-7H3/t11-,13+,15-,16-/m1/s1
ASBQJDJNPQAPJS-WXYCVUISSA-N
[H][C@]12ON=C([C@@]1([H])[C@@]1(C)CC[C@]2(C)CO1)C(C)(C)O[Si](C)(C)C
C16H29NO3Si
[H]C12ON=C(C1([H])C1(C)CCC2(C)CO1)C(C)(C)O[Si](C)(C)C
null
(1R,2S,6R,7R)-1,7-dimethyl-5-{2-[(trimethylsilyl)oxy]propan-2-yl}-3,8-dioxa-4-azatricyclo[5.2.2.0²,⁶]undec-4-ene
null
null
null
InChI=1S/C24H20F3N3O4/c1-13-20-10-16(8-9-19(20)21(31)34-30-13)29-22(32)23(33,24(25,26)27)11-14-4-2-7-18-15(12-28)5-3-6-17(14)18/h3,5-6,8-10,14,33H,2,4,7,11H2,1H3,(H,29,32)/t14-,23+/m0/s1
ASBUXVKPNDZGBC-DVAAKJAISA-N
CC1=NOC(=O)C2=CC=C(NC(=O)[C@](O)(C[C@@H]3CCCC4=C(C=CC=C34)C#N)C(F)(F)F)C=C12
C24H20F3N3O4
CC1=NOC(=O)C2=CC=C(NC(=O)C(O)(CC3CCCC4=C(C=CC=C34)C#N)C(F)(F)F)C=C12
null
(2R)-2-{[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-1H-2,3-benzoxazin-6-yl)propanamide
null
null
null
InChI=1S/C25H23N5O3S/c1-5-17-8-7-9-20(30-25(31)29(4)27-28-30)19(17)14-33-21-11-10-18(12-16(21)3)24-22(32-6-2)15-34-23(24)13-26/h5,7-12,15H,1,6,14H2,2-4H3
ASBWKLYIPLFLHF-UHFFFAOYSA-N
CCOC1=CSC(C#N)=C1C1=CC(C)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C25H23N5O3S
null
null
3-(4-{[2-ethenyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-methylphenyl)-4-ethoxythiophene-2-carbonitrile
null
null
null
InChI=1S/C22H15ClF2N2O2/c23-15-9-14(12-27-13-15)17(10-21(28)29-16-5-2-1-3-6-16)18(11-26)22-19(24)7-4-8-20(22)25/h1-9,12-13,17-18H,10H2/t17-,18-/m1/s1
ASBYFMPSCULHLK-QZTJIDSGSA-N
FC1=CC=CC(F)=C1[C@H](C#N)[C@H](CC(=O)OC1=CC=CC=C1)C1=CN=CC(Cl)=C1
C22H15ClF2N2O2
null
null
phenyl (3S,4R)-3-(5-chloropyridin-3-yl)-4-cyano-4-(2,6-difluorophenyl)butanoate
null
null
null
InChI=1S/C23H17F3N6O/c1-13-20(22(26)31(2)30-13)23(33)29-18-6-4-3-5-17(18)16-8-7-15(11-14(16)12-27)32-19(21(24)25)9-10-28-32/h3-11,21H,1-2H3,(H,29,33)
ASCKJYMJKZVNCI-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)NC2=C(C=CC=C2)C2=C(C=C(C=C2)N2N=CC=C2C(F)F)C#N)=C1F
C23H17F3N6O
null
null
N-{2'-cyano-4'-[5-(difluoromethyl)-1H-pyrazol-1-yl]-[1,1'-biphenyl]-2-yl}-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C16H32O3Si/c1-9-14(19-20(7,8)16(4,5)6)11-13(3)12-15(17)18-10-2/h11,13H,9-10,12H2,1-8H3
ASCNNQIKCCBXAC-UHFFFAOYSA-N
CCOC(=O)CC(C)C=C(CC)O[Si](C)(C)C(C)(C)C
C16H32O3Si
CCOC(=O)CC(C)C=C(CC)O[Si](C)(C)C(C)(C)C
null
ethyl 5-[(tert-butyldimethylsilyl)oxy]-3-methylhept-4-enoate
null
null
null
InChI=1S/C63H108N20O16S/c1-9-34(6)48(61(98)99)79-53(90)40(28-32(2)3)76-56(93)43-19-14-27-83(43)60(97)47(33(4)5)78-57(94)44-20-13-26-82(44)59(96)45-21-15-24-80(45)46(85)29-71-49(86)35(7)72-55(92)42-18-12-25-81(42)58(95)36(8)73-51(88)38(16-10-22-69-62(65)66)75-54(91)41(31-100)77-52(89)39(17-11-23-70-63(67)68)74-50(87)37(...
ASCPIVWMQOGBFM-GLEVQWAOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)C(C)C)C(O)=O
C63H108N20O16S
null
null
(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-1-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]acetyl}pyrrolidine-2-carbonyl]pyrrolidin-2-yl]form...
null
null
null
InChI=1S/C18H15FN2O/c1-13-2-7-16(19)8-18(13)15-5-3-14(4-6-15)10-21-12-20-9-17(21)11-22/h2-9,11-12H,10H2,1H3
ASCPRCFUYPQINU-UHFFFAOYSA-N
CC1=C(C=C(F)C=C1)C1=CC=C(CN2C=NC=C2C=O)C=C1
C18H15FN2O
null
null
1-({5'-fluoro-2'-methyl-[1,1'-biphenyl]-4-yl}methyl)-1H-imidazole-5-carbaldehyde
null
null
null
InChI=1S/C20H15BrN2O3S/c21-15-6-12-18(13-7-15)27-20(19(24)14-4-2-1-3-5-14)22-16-8-10-17(11-9-16)23(25)26/h1-13,20,22H
ASCUEXXWHCIKEG-UHFFFAOYSA-N
BrC1=CC=C(SC(NC2=CC=C(C=C2)[N](=O)=O)C(=O)C2=CC=CC=C2)C=C1
C20H15BrN2O3S
BrC1=CC=C(SC(NC2=CC=C(C=C2)N(=O)=O)C(=O)C2=CC=CC=C2)C=C1
null
2-[(4-bromophenyl)sulfanyl]-2-[(4-nitrophenyl)amino]-1-phenylethan-1-one
null
null
null
InChI=1S/C19H17F4N5O/c1-11(25-17(29)14-5-3-4-6-15(14)19(21,22)23)9-13-7-8-16(12(2)26-13)28-10-24-18(20)27-28/h3-8,10-11H,9H2,1-2H3,(H,25,29)
ASCXBKATZJZXHV-UHFFFAOYSA-N
CC(CC1=NC(C)=C(C=C1)N1C=NC(F)=N1)NC(=O)C1=C(C=CC=C1)C(F)(F)F
C19H17F4N5O
null
null
N-{1-[5-(3-fluoro-1H-1,2,4-triazol-1-yl)-6-methylpyridin-2-yl]propan-2-yl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C14H11F4N3O3S/c1-7-2-9(15)10(3-11(7)25(23)6-14(16,17)18)24-13-20-4-8(5-21-13)12(19)22/h2-5H,6H2,1H3,(H2,19,22)
ASDBEBHONKYVTE-UHFFFAOYSA-N
CC1=C(C=C(OC2=NC=C(C=N2)C(N)=O)C(F)=C1)[S](=O)CC(F)(F)F
C14H11F4N3O3S
null
null
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethanesulfinyl)phenoxy]pyrimidine-5-carboxamide
null
null
null
InChI=1S/C12H17N4O2.ClHO4/c1-16(2,3)10-4-9-13-14-11-5-7-12(8-6-11)15(17)18;2-1(3,4)5/h4-10,14H,1-3H3;(H,2,3,4,5)/q+1;/p-1/b10-4+,13-9?;
ASDBEICCMIEJKS-AKYVANRHSA-M
[O-][Cl](=O)(=O)=O.C[N+](C)(C)\C=C\C=NNC1=CC=C(C=C1)[N](=O)=O
C12H17ClN4O6
null
null
trimethyl[(1E)-3-[2-(4-nitrophenyl)hydrazin-1-ylidene]prop-1-en-1-yl]azanium perchlorate
null
null
null
InChI=1S/C19H25NO4/c1-4-15-17(13-7-9-14(21)10-8-13)20-11(2)16(12-5-6-12)18(15)24-19(22)23-3/h12-13H,4-10H2,1-3H3
ASDCCQPUEVXGLU-UHFFFAOYSA-N
CCC1=C(OC(=O)OC)C(C2CC2)=C(C)N=C1C1CCC(=O)CC1
C19H25NO4
null
null
3-cyclopropyl-5-ethyl-2-methyl-6-(4-oxocyclohexyl)pyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C16H19NO3/c1-5-16(4,12-6-7-13(2)3)20-15-10-8-14(9-11-15)17(18)19/h1,7-11H,6,12H2,2-4H3
ASDDSXUTWRHDBG-UHFFFAOYSA-N
CC(C)=CCCC(C)(OC1=CC=C(C=C1)[N](=O)=O)C#C
C16H19NO3
CC(=CCCC(C)(C#C)OC1=CC=C(C=C1)[N+](=O)[O-])C
1-(3,7-dimethyloct-6-en-1-yn-3-yloxy)-4-nitrobenzene
1-[(3,7-dimethyloct-6-en-1-yn-3-yl)oxy]-4-nitrobenzene
null
null
null
InChI=1S/C22H19BrFN7OS/c1-4-14-10-15(30-21(23)16(11-25)13(2)26-30)8-9-20(14)33-12-17-18(24)6-5-7-19(17)31-22(32)29(3)27-28-31/h5-10H,4,12H2,1-3H3
ASDJZFZQMLWDBC-UHFFFAOYSA-N
CCC1=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=CC(=C1)N1N=C(C)C(C#N)=C1Br
C22H19BrFN7OS
null
null
5-bromo-1-[3-ethyl-4-({[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-3-methyl-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C73H121N27O33/c1-34(89-63(122)36(3)93-67(126)40(76)13-15-59(116)117)61(120)91-38(5)65(124)98-41(11-7-9-17-74)68(127)86-25-53(110)80-19-47(104)77-22-50(107)83-28-56(113)95-44(31-101)70(129)88-27-55(112)82-21-49(106)78-23-51(108)84-29-57(114)96-45(32-102)72(131)100-43(14-16-60(118)119)71(130)94-37(4)64(123)90-35...
ASDLOOBYYBHQNZ-HLKNBSPZSA-N
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(O)=O
C73H121N27O33
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[({[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-2-{2-[2-(2-{2-[(2S)-2-{2-[2-(2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2...
null
null
null
InChI=1S/C22H26N4O8S.2C6H15N/c1-11-4-2-5-13(8-11)23-22(34)24-14(20(30)31)6-3-7-15(28)25-16-18(29)26-17(21(32)33)12(9-27)10-35-19(16)26;2*1-4-7(5-2)6-3/h2,4-5,8,14,16,19,27H,3,6-7,9-10H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H2,23,24,34);2*4-6H2,1-3H3/t14-,16-,19-;;/m1../s1
ASDTWHSKVMYMDD-XKNIPLMGSA-N
CCN(CC)CC.CCN(CC)CC.[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](NC(=O)NC1=CC(C)=CC=C1)C(O)=O)C(O)=O
C34H56N6O8S
null
null
(6R,7R)-7-[(5R)-5-carboxy-5-{[(3-methylphenyl)carbamoyl]amino}pentanamido]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; bis(triethylamine)
null
null
null
InChI=1S/C16H12F3N/c17-16(18,19)14-7-5-12(6-8-14)11-20-10-9-13-3-1-2-4-15(13)20/h1-10H,11H2
ASDUSQIQATUEKD-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CN2CC3=CC=C(C=C3)C(F)(F)F
C16H12F3N
C1=CC=C2C(=C1)C=CN2CC3=CC=C(C=C3)C(F)(F)F
1-[[4-(trifluoromethyl)phenyl]methyl]indole
1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Trifluoromethylbenzene","N-alkylindole","Indole","Indole or derivatives","Su...
{"no":2,"jp":2,"wo":3,"cn":2,"ep":2,"it":1,"ca":2,"us":4}
null
InChI=1S/C3H7N2O/c4-2-1-3(5)6/h2H,1,4H2,(H2,5,6)/p+1
ASDUVDCDZFYKFK-UHFFFAOYSA-O
[H+].N[CH]CC(N)=O
C3H8N2O
null
null
hydrogen 1-amino-2-carbamoylethyl
null
null
null
InChI=1S/C21H18ClFN6O2/c1-12-18(20(23)28(2)26-12)21(30)25-16-7-5-4-6-14(16)19-15(22)10-13(11-24-19)29-9-8-17(27-29)31-3/h4-11H,1-3H3,(H,25,30)
ASDXVQQHGYFXTO-UHFFFAOYSA-N
COC1=NN(C=C1)C1=CC(Cl)=C(N=C1)C1=C(NC(=O)C2=C(F)N(C)N=C2C)C=CC=C1
C21H18ClFN6O2
null
null
N-{2-[3-chloro-5-(3-methoxy-1H-pyrazol-1-yl)pyridin-2-yl]phenyl}-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C16H11Cl2N3O/c17-12-5-6-13(18)11(7-12)9-19-21-16(22)15-8-10-3-1-2-4-14(10)20-15/h1-9,20H,(H,21,22)/b19-9+
ASEGAMCNIKGVNT-DJKKODMXSA-N
ClC1=CC(\C=N\NC(=O)C2=CC3=CC=CC=C3N2)=C(Cl)C=C1
C16H11Cl2N3O
ClC1=CC(C=NNC(=O)C2=CC3=CC=CC=C3N2)=C(Cl)C=C1
null
N'-[(1E)-(2,5-dichlorophenyl)methylidene]-1H-indole-2-carbohydrazide
null
null
null
InChI=1S/C22H25ClN2O5/c1-3-16-5-4-6-17(23)18(16)19-20(26)22(9-11-24(12-10-22)30-14-28-2)25(21(19)27)29-13-15-7-8-15/h1,4-6,15,26H,7-14H2,2H3
ASEIMMASQVZOJL-UHFFFAOYSA-N
COCON1CCC2(CC1)N(OCC1CC1)C(=O)C(=C2O)C1=C(C=CC=C1Cl)C#C
C22H25ClN2O5
null
null
3-(2-chloro-6-ethynylphenyl)-1-(cyclopropylmethoxy)-4-hydroxy-8-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C18H19F4NO2S/c1-12-9-14(26-18(20,21)22)4-3-13(12)10-16(19)15-5-6-23-11-17(15)25-8-7-24-2/h3-6,9,11,16H,7-8,10H2,1-2H3
ASEJECTVJMQMKI-UHFFFAOYSA-N
COCCOC1=CN=CC=C1C(F)CC1=C(C)C=C(SC(F)(F)F)C=C1
C18H19F4NO2S
null
null
4-(1-fluoro-2-{2-methyl-4-[(trifluoromethyl)sulfanyl]phenyl}ethyl)-3-(2-methoxyethoxy)pyridine
null
null
null
InChI=1S/C24H27N3O3S/c1-6-9-15-10-8-11-16-17(15)12-14(3)23(31-5)20(16)21-22(30-19(28)7-2)18(13-25)26-27(4)24(21)29/h8,10-11,14H,6-7,9,12H2,1-5H3
ASEMNLODIXGUGV-UHFFFAOYSA-N
CCCC1=C2CC(C)C(SC)=C(C2=CC=C1)C1=C(OC(=O)CC)C(=NN(C)C1=O)C#N
C24H27N3O3S
null
null
3-cyano-1-methyl-5-[3-methyl-2-(methylsulfanyl)-5-propyl-3,4-dihydronaphthalen-1-yl]-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C73H114N24O26/c1-31(2)53(66(117)85-33(5)71(122)123)94-63(114)45(23-37-26-82-41-15-10-9-13-39(37)41)90-68(119)55(34(6)99)93-49(102)28-83-59(110)43(17-19-50(103)104)87-62(113)47(25-52(107)108)91-69(120)56(35(7)100)97-70(121)57(36(8)101)96-61(112)42(16-12-22-81-73(77)78)86-60(111)44(18-20-51(105)106)88-67(118)54(...
ASENWPUOWIXLQQ-GJBJDWMZSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
C73H114N24O26
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-carboxypropanamido]-4-[({[(1S...
null
null
null
InChI=1S/C22H19F7N2O3/c1-31-11-10-14(17(19(31)33)18(32)30-16-5-3-2-4-15(16)23)21(26,27)12-6-8-13(9-7-12)34-22(28,29)20(24)25/h2-9,14,17,20H,10-11H2,1H3,(H,30,32)
ASESRZSHTBAOHZ-UHFFFAOYSA-N
CN1CCC(C(C(=O)NC2=C(F)C=CC=C2)C1=O)C(F)(F)C1=CC=C(OC(F)(F)C(F)F)C=C1
C22H19F7N2O3
null
null
4-{difluoro[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl}-N-(2-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C20H18F3N3O3S/c1-9-5-11(29-4)7-12-15(9)10(2)6-14(30-20(21,22)23)16(12)17-18(27)13(8-24)25-26(3)19(17)28/h5,7,10,27H,6H2,1-4H3
ASEVJCJFKDSBOU-UHFFFAOYSA-N
COC1=CC(C)=C2C(C)CC(SC(F)(F)F)=C(C2=C1)C1=C(O)C(=NN(C)C1=O)C#N
C20H18F3N3O3S
null
null
4-hydroxy-5-{7-methoxy-4,5-dimethyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C6H5.C3H8O3P.Zn/c1-2-4-6-5-3-1;1-5-7(3,4)6-2;/h1-5H;3H2,1-2H3;
ASEVTWUKMPVKRI-UHFFFAOYSA-N
CO[P](=O)(C[Zn]C1=CC=CC=C1)OC
C9H13O3PZn
null
null
dimethyl [(phenylzincio)methyl]phosphonate
null
null
null
InChI=1S/C52H76N12O13S2/c1-28(2)21-38(46(70)56-26-43(68)58-37(52(76)77)18-20-79-6)60-48(72)39(22-30-7-11-33(65)12-8-30)61-49(73)40(23-31-9-13-34(66)14-10-31)63-51(75)44(29(3)4)64-50(74)41(24-32-25-55-27-57-32)62-47(71)36(17-19-78-5)59-45(69)35(53)15-16-42(54)67/h7-14,25,27-29,35-41,44,65-66H,15-24,26,53H2,1-6H3,(H2,54,...
ASEYGMGOFKZZFS-VMQLPBICSA-N
CSCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(O)=O
C52H76N12O13S2
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]acetamido}-4-(methylsulfanyl)butanoic acid
null
null
null
InChI=1S/C52H43N3/c1-51(2,3)39-30-27-35(28-31-39)40-23-16-26-45-46(40)43-25-15-24-42(47(43)52(45,4)5)41-32-29-38(34-17-9-6-10-18-34)33-44(41)50-54-48(36-19-11-7-12-20-36)53-49(55-50)37-21-13-8-14-22-37/h6-33H,1-5H3
ASEYNTUCGUHJSN-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C1=C2C3=CC=CC(=C3C(C)(C)C2=CC=C1)C1=C(C=C(C=C1)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C52H43N3
CC(C)(C)C1=CC=C(C=C1)C1=C2C3=CC=CC(=C3C(C)(C)C2=CC=C1)C1=C(C=C(C=C1)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
null
2-{4-[5-(4-tert-butylphenyl)-9,9-dimethyl-9H-fluoren-1-yl]-[1,1'-biphenyl]-3-yl}-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C16H12Cl3N3O3S2/c1-21(2)27(24,25)22-8-10(16(23)13-4-3-5-26-13)15(20-22)9-6-11(17)14(19)12(18)7-9/h3-8H,1-2H3
ASFAAVJWXARARN-UHFFFAOYSA-N
CN(C)[S](=O)(=O)N1C=C(C(=O)C2=CC=CS2)C(=N1)C1=CC(Cl)=C(Cl)C(Cl)=C1
C16H12Cl3N3O3S2
null
null
N,N-dimethyl-4-(thiophene-2-carbonyl)-3-(3,4,5-trichlorophenyl)-1H-pyrazole-1-sulfonamide
null
null
null
InChI=1S/C12H9NO3S/c1-8(14)11-5-6-12(17-11)9-3-2-4-10(7-9)13(15)16/h2-7H,1H3
ASFFSDXNFYYEQS-UHFFFAOYSA-N
CC(=O)C1=CC=C(S1)C2=CC(=CC=C2)[N+](=O)[O-]
C12H9NO3S
CC(=O)C1=CC=C(S1)C2=CC(=CC=C2)[N+](=O)[O-]
1-[5-(3-nitrophenyl)thiophen-2-yl]ethanone
1-[5-(3-nitrophenyl)thiophen-2-yl]ethan-1-one
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0003671","CHEMONTID:0003481","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000036","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C19H17N5O3/c1-10-7-13(11-3-4-11)20-14(8-10)18-21-16(17-19(22-18)27-9-26-17)12-5-6-15(25-2)24-23-12/h5-8,11H,3-4,9H2,1-2H3
ASFGKDKAPLVJJX-UHFFFAOYSA-N
COC1=CC=C(N=N1)C1=C2OCOC2=NC(=N1)C1=CC(C)=CC(=N1)C1CC1
C19H17N5O3
null
null
3-[5-(6-cyclopropyl-4-methylpyridin-2-yl)-2H-[1,3]dioxolo[4,5-d]pyrimidin-7-yl]-6-methoxypyridazine
null
null
null
InChI=1S/C24H19F5N4O4S/c1-4-13-6-5-7-18(33-23(34)32(2)30-31-33)16(13)11-36-19-9-8-14(10-15(19)21(25)26)17-12-38-22(20(17)35-3)37-24(27,28)29/h4-10,12,21H,1,11H2,2-3H3
ASFHCTWZGXXWRV-UHFFFAOYSA-N
COC1=C(OC(F)(F)F)SC=C1C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C24H19F5N4O4S
null
null
1-(2-{[2-(difluoromethyl)-4-[4-methoxy-5-(trifluoromethoxy)thiophen-3-yl]phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H33NO3/c1-9-11-29-27-21(10-2)23-15(3)12-19(13-22(23)28)24-17(5)16(4)20-14-26(7,8)30-25(20)18(24)6/h1,19H,10-14H2,2-8H3
ASFLRMBWDUTZJL-UHFFFAOYSA-N
CCC(=NOCC#C)C1=C(C)CC(CC1=O)C1=C(C)C(C)=C2CC(C)(C)OC2=C1C
C26H33NO3
null
null
3-methyl-5-(2,2,4,5,7-pentamethyl-2,3-dihydro-1-benzofuran-6-yl)-2-{1-[(prop-2-yn-1-yloxy)imino]propyl}cyclohex-2-en-1-one
null
null
null
InChI=1S/C24H22F3N5O5S2/c1-15(24(25,26)27)29-37-14-21(33)30-8-10-31(11-9-30)22-28-17-12-16(6-7-19(17)38-22)13-32-18-4-2-3-5-20(18)39(35,36)23(32)34/h2-7,12H,8-11,13-14H2,1H3
ASFOGPDCVZEFBS-UHFFFAOYSA-N
CC(=NOCC(=O)N1CCN(CC1)C1=NC2=CC(CN3C(=O)[S](=O)(=O)C4=CC=CC=C34)=CC=C2S1)C(F)(F)F
C24H22F3N5O5S2
null
null
3-({2-[4-(2-{[(1,1,1-trifluoropropan-2-ylidene)amino]oxy}acetyl)piperazin-1-yl]-1,3-benzothiazol-5-yl}methyl)-2,3-dihydro-1λ⁶,3-benzothiazole-1,1,2-trione
null
null
null
InChI=1S/C32H32N8O4S2/c1-46(42,43)32-36-26(19-8-4-9-20(15-19)29-38-39-30(33)44-29)27(45-32)28(41)37-31-34-16-22(17-35-31)25-14-3-2-7-21(25)18-40(23-10-5-11-23)24-12-6-13-24/h2-4,7-9,14-17,23-24H,5-6,10-13,18H2,1H3,(H2,33,39)(H,34,35,37,41)
ASFONJUFAKNHSU-UHFFFAOYSA-N
C[S](=O)(=O)C1=NC(=C(S1)C(=O)NC1=NC=C(C=N1)C1=C(CN(C2CCC2)C2CCC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)O1
C32H32N8O4S2
null
null
4-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-N-(5-{2-[(dicyclobutylamino)methyl]phenyl}pyrimidin-2-yl)-2-methanesulfonyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C57H36N2O/c1-2-14-41(15-3-1)52-36-53(47-19-12-16-40-13-4-5-17-44(40)47)59-56(58-52)42-31-29-38(30-32-42)37-25-27-39(28-26-37)43-33-34-46-45-18-6-7-20-48(45)57(51(46)35-43)49-21-8-10-23-54(49)60-55-24-11-9-22-50(55)57/h1-36H
ASFVKLFNJTVLOV-UHFFFAOYSA-N
O1C2=CC=CC=C2C2(C3=CC=CC=C3C3=CC=C(C=C23)C2=CC=C(C=C2)C2=CC=C(C=C2)C2=NC(=CC(=N2)C2=CC=CC3=C2C=CC=C3)C2=CC=CC=C2)C2=CC=CC=C12
C57H36N2O
null
null
4-(naphthalen-1-yl)-6-phenyl-2-(4'-{spiro[fluorene-9,9'-xanthen]-2-yl}-[1,1'-biphenyl]-4-yl)pyrimidine
null
null
null
InChI=1S/C19H17ClF2IN5O2/c1-3-16(11-7-12(20)9-13(23)8-11)24-30-10-15-14(18(21)22)5-4-6-17(15)28-19(29)27(2)25-26-28/h4-9,18H,3,10H2,1-2H3
ASFWIBGHWQUDHR-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1C(F)F)N1N=NN(C)C1=O)C1=CC(Cl)=CC(I)=C1
C19H17ClF2IN5O2
null
null
1-{2-[({[1-(3-chloro-5-iodophenyl)propylidene]amino}oxy)methyl]-3-(difluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C50H43BF2N2O3/c1-49(2,3)35-21-17-33(18-22-35)42-28-39(31-13-9-7-10-14-31)47-46(41-30-45(57)58-44-27-37(56)25-26-38(41)44)48-40(32-15-11-8-12-16-32)29-43(55(48)51(52,53)54(42)47)34-19-23-36(24-20-34)50(4,5)6/h7-30,56H,1-6H3
ASGAHDYJVIXSNJ-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C1=CC(=C2[N-]1[B+3]([F-])([F-])[N]1=C(C=C(C1=C2C1=CC(=O)OC2=CC(O)=CC=C12)C1=CC=CC=C1)C1=CC=C(C=C1)C(C)(C)C)C1=CC=CC=C1
C50H43BF2N2O3
null
null
null
null
null
null
InChI=1S/C19H14ClNO5/c20-12-6-7-14(15(10-12)21(25)26)19(24)17-16(22)9-8-13(18(17)23)11-4-2-1-3-5-11/h1-7,10,13,17H,8-9H2
ASGKABVRXKRDBX-UHFFFAOYSA-N
C1CC(=O)C(C(=O)C1C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]
C19H14ClNO5
C1CC(=O)C(C(=O)C1C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]
2-(4-chloro-2-nitrobenzoyl)-4-phenylcyclohexane-1,3-dione
2-(4-chloro-2-nitrobenzoyl)-4-phenylcyclohexane-1,3-dione
null
{"gb":1}
null
InChI=1S/C14H8F4N4O4S2/c1-28(23,24)10-3-2-8(25-13-19-4-7(15)5-20-13)11(22-10)12-9(6-21-27-12)26-14(16,17)18/h2-6H,1H3
ASGNRTMKAOKPCA-UHFFFAOYSA-N
C[S](=O)(=O)C1=NC(C2=C(OC(F)(F)F)C=NS2)=C(OC2=NC=C(F)C=N2)C=C1
C14H8F4N4O4S2
null
null
5-fluoro-2-({6-methanesulfonyl-2-[4-(trifluoromethoxy)-1,2-thiazol-5-yl]pyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C35H39N3O6S/c1-2-36-35(42)29-15-9-14-28(20-29)24-38-32(22-26-12-7-4-8-13-26)34(41)33(40)31(21-25-10-5-3-6-11-25)37(45(38,43)44)23-27-16-18-30(39)19-17-27/h3-20,31-34,39-41H,2,21-24H2,1H3,(H,36,42)
ASGUMDRWRZXEMN-UHFFFAOYSA-N
CCNC(=O)C1=CC=CC(CN2C(CC3=CC=CC=C3)C(O)C(O)C(CC3=CC=CC=C3)N(CC3=CC=C(O)C=C3)[S]2(=O)=O)=C1
C35H39N3O6S
null
null
3-({3,6-dibenzyl-4,5-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,1-dioxo-1λ⁶,2,7-thiadiazepan-2-yl}methyl)-N-ethylbenzamide
null
null
null
InChI=1S/C19H13F4N3O2/c20-12-2-4-14(17(21)5-12)16(8-25)15(6-19(27)28-10-18(22)23)11-1-3-13(7-24)26-9-11/h1-5,9,15-16,18H,6,10H2/t15-,16-/m0/s1
ASGXYAZLOKCCII-MNSHXRSISA-N
FC(F)COC(=O)C[C@H]([C@@H](C#N)C1=C(F)C=C(F)C=C1)C1=CN=C(C=C1)C#N
C19H13F4N3O2
null
null
2,2-difluoroethyl (3R,4R)-4-cyano-3-(6-cyanopyridin-3-yl)-4-(2,4-difluorophenyl)butanoate
null
null
null
InChI=1S/C18H16Cl2N2O5S/c19-13-1-4-15(5-2-13)27-17-9-22(10-18(17,24)11-23)28(25,26)16-6-3-14(20)7-12(16)8-21/h1-7,17,23-24H,9-11H2/t17-,18-/m0/s1
ASHAHKVYLRHMGO-ROUUACIJSA-N
C1[C@@H]([C@](CN1S(=O)(=O)C2=C(C=C(C=C2)Cl)C#N)(CO)O)OC3=CC=C(C=C3)Cl
C18H16Cl2N2O5S
C1C(C(CN1S(=O)(=O)C2=C(C=C(C=C2)Cl)C#N)(CO)O)OC3=CC=C(C=C3)Cl
5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
5-chloro-2-{[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzonitrile
null
null
null
InChI=1S/C18H14F2N4O4/c1-9-7-21-17(22-16(9)20)13-15(26)14(25)12(8-24(13)2)18(27)23-28-11-5-3-10(19)4-6-11/h3-8,26H,1-2H3,(H,23,27)
ASHCWOLMLKMEOS-UHFFFAOYSA-N
CN1C=C(C(=O)NOC2=CC=C(F)C=C2)C(=O)C(O)=C1C1=NC=C(C)C(F)=N1
C18H14F2N4O4
null
null
6-(4-fluoro-5-methylpyrimidin-2-yl)-N-(4-fluorophenoxy)-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
null
null
null
InChI=1S/C25H48OSi4/c1-27(2,3)26-25(24-16-19-12-20(17-24)14-21(13-19)18-24)22-10-11-23(15-22)30(25,28(4,5)6)29(7,8)9/h10-11,19-23H,12-18H2,1-9H3
ASHGWJDMMAJBAV-UHFFFAOYSA-N
C[Si](C)(C)OC1(C2CC(C=C2)[Si]1([Si](C)(C)C)[Si](C)(C)C)C12CC3CC(CC(C3)C1)C2
C25H48OSi4
C[Si](C)(C)OC1(C2CC(C=C2)[Si]1([Si](C)(C)C)[Si](C)(C)C)C12CC3CC(CC(C3)C1)C2
null
3-(adamantan-1-yl)-2,2-bis(trimethylsilyl)-3-[(trimethylsilyl)oxy]-2-silabicyclo[2.2.1]hept-5-ene
null
null
null
InChI=1S/C25H29NO3/c1-25(2,3)29-24(28)26-16-14-20(15-17-26)22(19-10-6-4-7-11-19)18-23(27)21-12-8-5-9-13-21/h4-14,22H,15-18H2,1-3H3
ASHKYUTZTWZSFL-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(=CC1)C(CC(=O)C1=CC=CC=C1)C1=CC=CC=C1
C25H29NO3
null
null
tert-butyl 4-(3-oxo-1,3-diphenylpropyl)-1,2,3,6-tetrahydropyridine-1-carboxylate
null
null
null
InChI=1S/C20H16BrN7/c21-14-4-3-6-15(10-14)26-20-18-11-16(7-8-19(18)23-13-24-20)27-28-25-12-17-5-1-2-9-22-17/h1-11,13H,12H2,(H,25,27)(H,23,24,26)
ASHLBSIWNNFRBC-UHFFFAOYSA-N
BrC1=CC=CC(NC2=NC=NC3=C2C=C(C=C3)N=NNCC2=CC=CC=N2)=C1
C20H16BrN7
Brc1cccc(Nc2ncnc3ccc(N/N=N/Cc4ccccn4)cc23)c1
4-N-(3-bromophenyl)-6-N-(pyridin-2-ylmethyldiazenyl)quinazoline-4,6-diamine
N-(3-bromophenyl)-6-{3-[(pyridin-2-yl)methyl]triaz-1-en-1-yl}quinazolin-4-amine
{"alternativeParents":["CHEMONTID:0000113","CHEMONTID:0000284","CHEMONTID:0001098","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002314","...
null
null
InChI=1S/C24H33N3O7S/c1-14(2)12-27-24(32)26(13-35(33)10-9-34-17-5-3-4-6-17)23(31)19(25-27)22(30)18-20(28)15-7-8-16(11-15)21(18)29/h14-17,28H,3-13H2,1-2H3
ASHMRMRZMXDISZ-UHFFFAOYSA-N
CC(C)CN1N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N(C[S](=O)CCOC2CCCC2)C1=O
C24H33N3O7S
null
null
4-{[2-(cyclopentyloxy)ethanesulfinyl]methyl}-6-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-2-(2-methylpropyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C31H26F8N2O4/c1-5-44-27(42)23-19(15-7-11-17(12-8-15)30(34,35)36)21(32)25(40-23)29(3,4)26-22(33)20(24(41-26)28(43)45-6-2)16-9-13-18(14-10-16)31(37,38)39/h7-14,40-41H,5-6H2,1-4H3
ASHOOUNSFYKDHX-UHFFFAOYSA-N
CCOC(=O)C1=C(C(F)=C(N1)C(C)(C)C1=C(F)C(=C(N1)C(=O)OCC)C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F
C31H26F8N2O4
CCOC(=O)C1=C(C(F)=C(N1)C(C)(C)C1=C(F)C(=C(N1)C(=O)OCC)C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F
null
ethyl 5-{2-[5-(ethoxycarbonyl)-3-fluoro-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propan-2-yl}-4-fluoro-3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C25H31ClFN3O2/c1-32-23-8-5-19(26)15-22(23)29-24(31)28-13-2-14-30-17-25(11-9-21(30)10-12-25)16-18-3-6-20(27)7-4-18/h3-8,15,21H,2,9-14,16-17H2,1H3,(H2,28,29,31)
ASIDKWUDUPKMAC-UHFFFAOYSA-N
COC1=C(NC(=O)NCCCN2CC3(CC4=CC=C(F)C=C4)CCC2CC3)C=C(Cl)C=C1
C25H31ClFN3O2
COC1=C(NC(=O)NCCCN2CC3(CC4=CC=C(F)C=C4)CCC2CC3)C=C(Cl)C=C1
null
3-(5-chloro-2-methoxyphenyl)-1-(3-{4-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl}propyl)urea
null
null
null
InChI=1S/C20H26Cl3N3O3/c1-5-27-10-28-11-29-14-8-16(21)18(24-9-14)17-15(7-13(4)6-12(2)3)19(22)25-26-20(17)23/h8-9,12-13H,5-7,10-11H2,1-4H3
ASIFRZGEQGPHPC-UHFFFAOYSA-N
CCOCOCOC1=CC(Cl)=C(N=C1)C1=C(Cl)N=NC(Cl)=C1CC(C)CC(C)C
C20H26Cl3N3O3
null
null
3,6-dichloro-4-{3-chloro-5-[(ethoxymethoxy)methoxy]pyridin-2-yl}-5-(2,4-dimethylpentyl)pyridazine
null
null
null
InChI=1S/C28H50O5/c1-5-6-7-8-9-10-11-12-13-14-15-24(25-18-19-27(29)31-25)32-28(30)33-26-20-22(4)16-17-23(26)21(2)3/h21-26H,5-20H2,1-4H3/t22-,23+,24+,25+,26-/m0/s1
ASIGXVMGFDRTJF-QJEZIUSSSA-N
CCCCCCCCCCCC[C@H]([C@H]1CCC(=O)O1)OC(=O)O[C@H]2C[C@H](CC[C@@H]2C(C)C)C
C28H50O5
CCCCCCCCCCCCC(C1CCC(=O)O1)OC(=O)OC2CC(CCC2C(C)C)C
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] [(1R)-1-[(2R)-5-oxooxolan-2-yl]tridecyl] carbonate
(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl (1R)-1-[(2R)-5-oxooxolan-2-yl]tridecyl carbonate
{"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0001401","CHEMONTID:0001245","CHEMONTID:0001611","CHEMONTID:0001967","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001283","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C17H13ClF5NO3/c18-11-5-10(1-2-13(11)27-17(21,22)23)16(8-25-9-16)15-12(20)6-24-7-14(15)26-4-3-19/h1-2,5-7H,3-4,8-9H2
ASIIEVZBGRVZEB-UHFFFAOYSA-N
FCCOC1=CN=CC(F)=C1C1(COC1)C1=CC(Cl)=C(OC(F)(F)F)C=C1
C17H13ClF5NO3
null
null
4-{3-[3-chloro-4-(trifluoromethoxy)phenyl]oxetan-3-yl}-3-fluoro-5-(2-fluoroethoxy)pyridine
null
null
null
InChI=1S/C22H15N2O2.2Br.Cl.H2O.Pt/c25-22-23-19(16-10-4-1-5-11-16)21(26-18-14-8-3-9-15-18)20(24-22)17-12-6-2-7-13-17;;;;;/h1-12,14-15H,(H,23,25);;;;1H2;/q4*-1;;+4
ASIMAFYLZJJREM-UHFFFAOYSA-N
[OH2][Pt+4]1([Cl-])([Br-])([Br-])[C-]2=CC=CC=C2C2=[N]1C(=O)NC(=C2OC1=CC=CC=C1)C1=CC=CC=C1 |c:7,9,12,18,24,26,31,33,t:5,22,29,(3.63,10.7,;4.83,8.14,;2.2,9.2,;7.49,9.11,;6.07,10.68,;3.22,7.21,;1.61,8.14,;,7.21,;,5.35,;1.61,4.42,;3.22,5.35,;6.43,5.35,;6.43,7.21,;8.04,8.14,;9.13,9.44,;9.65,7.21,;9.65,5.35,;8.04,4.42,;8.04,...
C22H17Br2ClN2O3Pt
null
null
null
null
null
null
InChI=1S/C18H22ClF3N4O/c1-3-4-5-13(10-27-14-7-11(2)6-12(19)8-14)25-17-24-9-15(16(23)26-17)18(20,21)22/h6-9,13H,3-5,10H2,1-2H3,(H3,23,24,25,26)
ASINHAQOUCOBHY-UHFFFAOYSA-N
CCCCC(COC1=CC(C)=CC(Cl)=C1)NC1=NC=C(C(N)=N1)C(F)(F)F
C18H22ClF3N4O
null
null
N2-[1-(3-chloro-5-methylphenoxy)hexan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C24H22N2O5/c1-3-26-18-13-9-8-12-16(18)24(23(26)28)17(21(27)29-4-2)14-30-22-19(24)20(25-31-22)15-10-6-5-7-11-15/h5-13,17H,3-4,14H2,1-2H3/t17-,24+/m0/s1
ASINQWXHLRFDJM-ZUFOFOMISA-N
CCOC(=O)[C@@H]1COC2=C(C(=NO2)C2=CC=CC=C2)[C@]11C(=O)N(CC)C2=CC=CC=C12
C24H22N2O5
null
null
ethyl (3S,5'S)-1-ethyl-2-oxo-3'-phenyl-1,2,5',6'-tetrahydrospiro[indole-3,4'-pyrano[3,2-d][1,2]oxazole]-5'-carboxylate
null
null
null
InChI=1S/C7H16O3/c1-6(2-3-8)4-7(10)5-9/h6-10H,2-5H2,1H3/t6-,7+/m1/s1
ASIVSHMOKCMYPA-RQJHMYQMSA-N
C[C@H](CCO)C[C@H](O)CO
C7H16O3
CC(CCO)CC(O)CO
(2S,4R)-4-methylhexane-1,2,6-triol
(2S,4R)-4-methylhexane-1,2,6-triol
null
null
null
InChI=1S/C15H22ClNO2.C15H12F3NO4S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h6-8,12H,5,9-10H2,1-4H3;4-6,8,11H,2-3H2,1H3
ASIVVHCLFPNKPP-UHFFFAOYSA-N
CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1.C[S](=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C(C#N)C(=O)C1CC1
C30H34ClF3N2O6S
null
null
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide; 3-cyclopropyl-2-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile
null
null
null
InChI=1S/C23H24ClFN2O5/c1-23(2,3)17(11-28)27-10-15(22(30)31)19(29)14-9-13(21(32-4)26-20(14)27)8-12-6-5-7-16(24)18(12)25/h5-7,9-10,17,28H,8,11H2,1-4H3,(H,30,31)/t17-/m1/s1
ASIZDXGNEBCHGH-QGZVFWFLSA-N
COC1=C(CC2=C(F)C(Cl)=CC=C2)C=C2C(=O)C(=CN([C@H](CO)C(C)(C)C)C2=N1)C(O)=O
C23H24ClFN2O5
COc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002414","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:000...
{"wo":2,"ep":1,"ca":1}
null
InChI=1S/C14H13NOS/c15-14-8-2-1-5-12(14)11-16-9-3-6-13-7-4-10-17-13/h1-2,4-5,7-8,10H,9,11,15H2
ASIZOAUQLKBMEZ-UHFFFAOYSA-N
NC1=C(COCC#CC2=CC=CS2)C=CC=C1
C14H13NOS
null
null
2-({[3-(thiophen-2-yl)prop-2-yn-1-yl]oxy}methyl)aniline
null
null
null
InChI=1S/C22H24ClN5O3/c1-5-12-31-24-21(15(2)3)16-10-11-20(18(23)13-16)30-14-17-8-6-7-9-19(17)28-22(29)27(4)25-26-28/h5-11,13,15H,1,12,14H2,2-4H3
ASJBRFRFDIIPDX-UHFFFAOYSA-N
CC(C)C(=NOCC=C)C1=CC(Cl)=C(OCC2=C(C=CC=C2)N2N=NN(C)C2=O)C=C1
C22H24ClN5O3
null
null
1-{2-[(2-chloro-4-{2-methyl-1-[(prop-2-en-1-yloxy)imino]propyl}phenoxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H11F3N2O2S/c1-9-15(10-2-4-11(17)5-3-10)24(22,23)21-16(9)20-14-8-12(18)6-7-13(14)19/h2-8H,1H3,(H,20,21)
ASJFMRKIGVKNNA-UHFFFAOYSA-N
CC1=C(S(=O)(=O)N=C1NC2=C(C=CC(=C2)F)F)C3=CC=C(C=C3)F
C16H11F3N2O2S
CC1=C(S(=O)(=O)N=C1NC2=C(C=CC(=C2)F)F)C3=CC=C(C=C3)F
N-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-amine
3-[(2,5-difluorophenyl)amino]-5-(4-fluorophenyl)-4-methyl-1λ⁶,2-thiazole-1,1-dione
{"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0000270","CHEMONTID:0004139","CHEMONTID:0000007","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0000284","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C12H8ClFN4O2S/c13-9-5-8(1-2-10(9)14)11-3-4-18(17-11)21(19,20)12-6-15-7-16-12/h1-7H,(H,15,16)
ASJJSNMSOKPCKQ-UHFFFAOYSA-N
FC1=C(Cl)C=C(C=C1)C1=NN(C=C1)[S](=O)(=O)C1=CN=CN1
C12H8ClFN4O2S
null
null
3-(3-chloro-4-fluorophenyl)-1-(1H-imidazole-5-sulfonyl)-1H-pyrazole
null
null
null
InChI=1S/C26H28N4O5/c1-6-16-33-22-14-12-20(13-15-22)24(30-34-17-7-2)19(3)28-35-18-21-10-8-9-11-23(21)25(29-32-5)26(31)27-4/h2,6,8-15H,1,16-18H2,3-5H3,(H,27,31)
ASJJXASYVBBTEP-UHFFFAOYSA-N
CNC(=O)C(=NOC)C1=C(CON=C(C)C(=NOCC#C)C2=CC=C(OCC=C)C=C2)C=CC=C1
C26H28N4O5
null
null
2-(methoxyimino)-N-methyl-2-(2-{4-methyl-5-[4-(prop-2-en-1-yloxy)phenyl]-2,7-dioxa-3,6-diazadeca-3,5-dien-9-yn-1-yl}phenyl)acetamide
null
null
null
InChI=1S/C19H28ClN5O2S/c1-2-11-24(14-17-8-9-18(20)22-13-17)12-10-21-19(23-25(26)27)28-15-16-6-4-3-5-7-16/h2,8-9,13,16H,1,3-7,10-12,14-15H2,(H,21,23)
ASJLCDIOAHHVRP-UHFFFAOYSA-N
ClC1=NC=C(CN(CCN=C(N[N](=O)=O)SCC2CCCCC2)CC=C)C=C1
C19H28ClN5O2S
null
null
[(6-chloropyridin-3-yl)methyl][2-({[(cyclohexylmethyl)sulfanyl](nitroamino)methylidene}amino)ethyl](prop-2-en-1-yl)amine
null
null
null
InChI=1S/C25H25FN8O2/c1-32(2)25-30-24(34(31-25)17-8-9-20-18(12-17)23(27)29-14-28-20)21(35)11-15-6-7-16(13-19(15)26)33-10-4-3-5-22(33)36/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,27,28,29)
ASJOZFOPHQAMQA-UHFFFAOYSA-N
CN(C)C1=NN(C(=N1)C(=O)CC1=C(F)C=C(C=C1)N1CCCCC1=O)C1=CC2=C(C=C1)N=CN=C2N
C25H25FN8O2
null
null
1-(4-{2-[1-(4-aminoquinazolin-6-yl)-3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}-3-fluorophenyl)piperidin-2-one
null
null
null
InChI=1S/C19H21ClN2O3/c1-11(2)17(19(25)21-14-7-4-12(3)5-8-14)22-18(24)15-10-13(20)6-9-16(15)23/h4-11,17,23H,1-3H3,(H,21,25)(H,22,24)/t17-/m0/s1
ASJRQGPBYSYWHD-KRWDZBQOSA-N
CC1=CC=C(C=C1)NC(=O)[C@H](C(C)C)NC(=O)C2=C(C=CC(=C2)Cl)O
C19H21ClN2O3
CC1=CC=C(C=C1)NC(=O)C(C(C)C)NC(=O)C2=C(C=CC(=C2)Cl)O
5-chloro-2-hydroxy-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
(2S)-2-[(5-chloro-2-hydroxyphenyl)formamido]-3-methyl-N-(4-methylphenyl)butanamide
{"alternativeParents":["CHEMONTID:0004310","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0003099","CHEMONTID:0002515","CHEMONTID:0000285","CHEMONTID:0002772","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0001099","CHEMONTID:0004646","CHEMONTID:0000331","CHEMONTID:0001030","CHEMONTID:000388...
null
null
InChI=1S/C17H22N2O6.C10H19N5O2/c1-10-14(15(22)13-11(20)6-4-7-12(13)21)18-19(2)17(23)16(10)25-9-5-8-24-3;1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h20H,4-9H2,1-3H3;6H,11H2,1-5H3,(H,12,16)
ASJUODFRKHFGPD-UHFFFAOYSA-N
CC(C)C1=NN(C(=O)NC(C)(C)C)C(=O)N1N.COCCCOC1=C(C)C(=NN(C)C1=O)C(=O)C1=C(O)CCCC1=O
C27H41N7O8
null
null
4-amino-N-tert-butyl-5-oxo-3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide; 6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-4-(3-methoxypropoxy)-2,5-dimethyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C18H30O6/c1-8-21-14-10-9-12(24-16(20)18(5,6)7)13(23-14)11-22-15(19)17(2,3)4/h9-10,12-14H,8,11H2,1-7H3/t12-,13-,14+/m1/s1
ASJWJTPQONPELL-MCIONIFRSA-N
CCO[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C=C1
C18H30O6
CCOC1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C=C1
null
[(2R,3R,6S)-3-[(2,2-dimethylpropanoyl)oxy]-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C21H20F3N5O/c1-4-8-29(3)12-19-27-16-10-15(26-17(11-25)20(16)28-19)13-6-7-18(30-5-2)14(9-13)21(22,23)24/h4,6-7,9-10H,1,5,8,12H2,2-3H3,(H,27,28)
ASKAVPUOTPCJNX-UHFFFAOYSA-N
CCOC1=C(C=C(C=C1)C2=NC(=C3C(=C2)NC(=N3)CN(C)CC=C)C#N)C(F)(F)F
C21H20F3N5O
CCOC1=C(C=C(C=C1)C2=NC(=C3C(=C2)NC(=N3)CN(C)CC=C)C#N)C(F)(F)F
6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[[methyl(prop-2-enyl)amino]methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-{[methyl(prop-2-en-1-yl)amino]methyl}-1H-imidazo[4,5-c]pyridine-4-carbonitrile
null
{"cn":1,"ep":1,"jp":2}
null
InChI=1S/C53H86N14O10/c1-8-30(5)42(51(75)67-26-16-22-40(67)50(74)66-25-15-21-39(66)48(72)65-43(52(76)77)31(6)9-2)64-49(73)41(29(3)4)63-47(71)38(27-33-28-59-36-19-11-10-17-34(33)36)62-44(68)32(7)60-46(70)37(20-14-24-58-53(56)57)61-45(69)35(55)18-12-13-23-54/h10-11,17,19,28-32,35,37-43,59H,8-9,12-16,18,20-27,54-55H2,1-7H...
ASKFAFBTNJWIPM-UGWNXPGXSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)C(O)=O
C53H86N14O10
null
null
(2S,3S)-2-{[(2S)-1-[(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2,6-diaminohexanamido]pentanamido]propanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
null
null
null
InChI=1S/C18H9BrF5N5O2/c1-8(30)9-5-25-16-27-14(13(19)28(16)6-9)29-7-26-12-3-2-10(4-11(12)15(29)31)17(20,21)18(22,23)24/h2-7H,1H3
ASKFEEMWAYHQPC-UHFFFAOYSA-N
CC(=O)C1=CN2C(=NC(N3C=NC4=CC=C(C=C4C3=O)C(F)(F)C(F)(F)F)=C2Br)N=C1
C18H9BrF5N5O2
null
null
3-{6-acetyl-3-bromoimidazo[1,2-a]pyrimidin-2-yl}-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C25H33N5O3/c1-19-17-29(18-20(2)33-19)13-14-32-23-6-3-5-22(16-23)15-21-8-11-30(12-9-21)25(31)27-24-7-4-10-26-28-24/h3-7,10,15-16,19-20H,8-9,11-14,17-18H2,1-2H3,(H,27,28,31)
ASKFWXOAZSCIHS-UHFFFAOYSA-N
CC1CN(CC(O1)C)CCOC2=CC=CC(=C2)C=C3CCN(CC3)C(=O)NC4=NN=CC=C4
C25H33N5O3
CC1CN(CC(O1)C)CCOC2=CC=CC(=C2)C=C3CCN(CC3)C(=O)NC4=NN=CC=C4
4-[[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-N-pyridazin-3-ylpiperidine-1-carboxamide
4-({3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl}methylidene)-N-(pyridazin-3-yl)piperidine-1-carboxamide
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000074","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":1,"jp":1}
null
InChI=1S/C20H27BO3/c1-19(2)20(3,4)24-21(23-19)18-12-16(14-8-6-5-7-9-14)17-13-22-11-10-15(17)18/h5-9,15,18H,10-13H2,1-4H3/t15-,18+/m0/s1
ASKRWFYGYZMFSU-YTPDYWORSA-N
[H][C@]12CCOCC1=C(C[C@H]2B1OC(C)(C)C(C)(C)O1)C1=CC=CC=C1
C20H27BO3
null
null
2-[(4aR,5R)-7-phenyl-1H,3H,4H,4aH,5H,6H-cyclopenta[c]pyran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C24H27N5O/c1-4-28-9-7-17(8-10-28)20-11-16(2)24-26-21(13-23(30)29(24)15-20)18-5-6-22-19(12-18)14-25-27(22)3/h5-6,11-15,17H,4,7-10H2,1-3H3
ASKSBGZEAMSGST-UHFFFAOYSA-N
CCN1CCC(CC1)C2=CN3C(=O)C=C(N=C3C(=C2)C)C4=CC5=C(C=C4)N(N=C5)C
C24H27N5O
CCN1CCC(CC1)C2=CN3C(=O)C=C(N=C3C(=C2)C)C4=CC5=C(C=C4)N(N=C5)C
7-(1-ethylpiperidin-4-yl)-9-methyl-2-(1-methylindazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
7-(1-ethylpiperidin-4-yl)-9-methyl-2-(1-methyl-1H-indazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000080","CHEMONTID:0000291","CHEMONTID:0004152","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:000...
{"jp":1,"wo":2}
null
InChI=1S/C22H13F4N5O2S/c1-34(33)21-19(31-11-28-17-6-4-14(23)8-15(17)20(31)32)29-18-7-2-12(10-30(18)21)16-5-3-13(9-27-16)22(24,25)26/h2-11H,1H3
ASKUFJREFKIMSR-UHFFFAOYSA-N
C[S](=O)C1=C(N=C2C=CC(=CN12)C1=CC=C(C=N1)C(F)(F)F)N1C=NC2=CC=C(F)C=C2C1=O
C22H13F4N5O2S
null
null
6-fluoro-3-{3-methanesulfinyl-6-[5-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-2-yl}-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C11H10N4O2/c1-17-10-6-9(13-7-14-10)15-11(16)8-4-2-3-5-12-8/h2-7H,1H3,(H,13,14,15,16)
ASKVSPFHGNOKGP-UHFFFAOYSA-N
COC1=NC=NC(=C1)NC(=O)C2=CC=CC=N2
C11H10N4O2
COc1cc(NC(=O)c2ccccn2)ncn1
N-(6-methoxypyrimidin-4-yl)pyridine-2-carboxamide
N-(6-methoxypyrimidin-4-yl)pyridine-2-carboxamide
{"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0000128","CHEMONTID:0000075","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001326","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C22H20F2N2O2/c23-15-4-6-19-18(9-15)20(22(27)25-19)21-17-5-3-13(8-14(17)12-28-21)10-26-7-1-2-16(24)11-26/h3-6,8-9,16H,1-2,7,10-12H2,(H,25,27)
ASKZQKDBPNMNOD-UHFFFAOYSA-N
C1CC(CN(C1)CC2=CC3=C(C=C2)C(=C4C5=C(C=CC(=C5)F)NC4=O)OC3)F
C22H20F2N2O2
C1CC(CN(C1)CC2=CC3=C(C=C2)C(=C4C5=C(C=CC(=C5)F)NC4=O)OC3)F
5-fluoro-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
5-fluoro-3-{5-[(3-fluoropiperidin-1-yl)methyl]-1,3-dihydro-2-benzofuran-1-ylidene}-2,3-dihydro-1H-indol-2-one
null
{"us":4}
null
InChI=1S/C46H71N9O16/c1-22(2)17-29(38(62)53-33(21-56)42(66)48-28(46(70)71)14-15-35(58)59)49-39(63)31(19-26-10-12-27(57)13-11-26)50-40(64)32(20-36(60)61)52-44(68)37(24(5)6)54-41(65)30(18-23(3)4)51-43(67)34-9-8-16-55(34)45(69)25(7)47/h10-13,22-25,28-34,37,56-57H,8-9,14-21,47H2,1-7H3,(H,48,66)(H,49,63)(H,50,64)(H,51,67)(H...
ASLKNHTXGTWLBM-XADSBHLLSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C46H71N9O16
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-methylbutanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-hydroxypropanamido]pentanedioic acid
null
null
null
InChI=1S/C47H86N12O13/c1-11-27(10)38(59-39(63)28(49)15-16-35(50)61)46(70)52-29(14-12-13-17-48)40(64)53-30(18-23(2)3)42(66)57-34(22-60)44(68)54-32(20-25(6)7)43(67)58-37(26(8)9)45(69)55-31(19-24(4)5)41(65)56-33(47(71)72)21-36(51)62/h23-34,37-38,60H,11-22,48-49H2,1-10H3,(H2,50,61)(H2,51,62)(H,52,70)(H,53,64)(H,54,68)(H,55...
ASLLGTXXKNLTOE-HKMCTADRSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O
C47H86N12O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanamido]hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C39H32N2O.2CH4O/c42-37(40-38(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)41-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;2*1-2/h1-30H,(H2,40,41,42);2*2H,1H3
ASLMDJHDMFNOJL-UHFFFAOYSA-N
O=C(NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CO.CO
C41H40N2O3
null
null
1,3-bis(triphenylmethyl)urea; bis(methanol)
null
null
null
InChI=1S/C28H22F2N6O/c1-17-14-20(36-33-16-23(35-36)19-8-4-3-5-9-19)15-18(2)24(17)21-10-6-7-11-22(21)34-28(37)26-25(27(29)30)31-12-13-32-26/h3-16,27H,1-2H3,(H,34,37)
ASLOMYCBZNGUQX-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1=C(NC(=O)C2=NC=CN=C2C(F)F)C=CC=C1)N1N=CC(=N1)C1=CC=CC=C1
C28H22F2N6O
null
null
3-(difluoromethyl)-N-[2',6'-dimethyl-4'-(4-phenyl-2H-1,2,3-triazol-2-yl)-[1,1'-biphenyl]-2-yl]pyrazine-2-carboxamide
null
null
null
InChI=1S/C33H37BrFN5O3/c1-3-4-8-19-43-36-32(25-14-9-13-24(20-25)23-11-6-5-7-12-23)26-17-18-31(29(35)21-26)42-22-27-28(34)15-10-16-30(27)40-33(41)39(2)37-38-40/h9-10,13-18,20-21,23H,3-8,11-12,19,22H2,1-2H3
ASLQTKKUYBCBRB-UHFFFAOYSA-N
CCCCCON=C(C1=CC(=CC=C1)C1CCCCC1)C1=CC(F)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C33H37BrFN5O3
null
null
1-[3-bromo-2-({4-[(3-cyclohexylphenyl)[(pentyloxy)imino]methyl]-2-fluorophenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H27Cl3N2O5S/c1-17(2)24-15-34-25(16-35(24)41(38,39)22-7-5-4-6-8-22)28(40-30(37)19-9-11-20(31)12-10-19)27(29(34)36)26-18(3)13-21(32)14-23(26)33/h4-14,17,24-25H,15-16H2,1-3H3
ASLWEIRJZSJMRI-UHFFFAOYSA-N
CC(C)C1CN2C(CN1[S](=O)(=O)C1=CC=CC=C1)C(OC(=O)C1=CC=C(Cl)C=C1)=C(C2=O)C1=C(C)C=C(Cl)C=C1Cl
C30H27Cl3N2O5S
null
null
2-(benzenesulfonyl)-7-(2,4-dichloro-6-methylphenyl)-6-oxo-3-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl 4-chlorobenzoate
null
null
null
InChI=1S/C15H12BrN5O3S/c1-9-17-4-10(5-18-9)14-13(3-11(16)6-19-14)24-15-20-7-12(8-21-15)25(2,22)23/h3-8H,1-2H3
ASMDMZAJGFIRQF-UHFFFAOYSA-N
CC1=NC=C(C=N1)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=C(Br)C=N1
C15H12BrN5O3S
null
null
5-{5-bromo-3-[(5-methanesulfonylpyrimidin-2-yl)oxy]pyridin-2-yl}-2-methylpyrimidine
null
null
null
InChI=1S/C25H22F4N6O2/c1-5-6-12-34-16(3)22(26)23(30-34)17-10-11-21(15(2)13-17)37-14-18-19(25(27,28)29)8-7-9-20(18)35-24(36)33(4)31-32-35/h7-11,13H,12,14H2,1-4H3
ASMDXVVHXPQAMG-UHFFFAOYSA-N
CC#CCN1N=C(C(F)=C1C)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C25H22F4N6O2
null
null
1-[2-({4-[1-(but-2-yn-1-yl)-4-fluoro-5-methyl-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H19NO/c1-13-7-6-10-20-19(13)16-11-17(14(2)18(21)12-16)15-8-4-3-5-9-15/h3-10,16H,11-12H2,1-2H3
ASMFMGNDZRTDDS-UHFFFAOYSA-N
CC1=C(N=CC=C1)C1CC(=O)C(C)=C(C1)C1=CC=CC=C1
C19H19NO
null
null
2-methyl-5-(3-methylpyridin-2-yl)-3-phenylcyclohex-2-en-1-one
null
null
null
InChI=1S/C33H51N3O4S/c1-19(2)8-7-9-20(3)24-10-11-25-23-17-28(35-36-30(39)18-29(38)34-31(36)41)27-16-22(40-21(4)37)12-14-33(27,6)26(23)13-15-32(24,25)5/h19-20,22-27H,7-18H2,1-6H3,(H,34,38,41)/t20-,22+,23+,24-,25+,26+,27-,32-,33-/m1/s1
ASMJFXNAXUEWSA-VHFXNXLGSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=NN4C(=O)CC(=O)NC4=S)[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)CCCC(C)C
C33H51N3O4S
[H]C1(CCC2([H])C3([H])CC(=NN4C(=O)CC(=O)NC4=S)C4([H])CC(CCC4(C)C3([H])CCC12C)OC(C)=O)C(C)CCCC(C)C
null
(1R,3aS,3bS,5aS,7S,9aR,9bS,11aR)-5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)imino]-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl acetate
null
null
null
InChI=1S/C18H14BrClF2N2O/c1-3-25-12-8-13(21)16(14(22)9-12)24-15(17(19)23-18(24)20)11-6-4-5-10(2)7-11/h4-9H,3H2,1-2H3
ASMMYZBJTXARHY-UHFFFAOYSA-N
CCOC1=CC(F)=C(N2C(Cl)=NC(Br)=C2C2=CC(C)=CC=C2)C(F)=C1
C18H14BrClF2N2O
null
null
4-bromo-2-chloro-1-(4-ethoxy-2,6-difluorophenyl)-5-(3-methylphenyl)-1H-imidazole
null
null
null
InChI=1S/C22H26N2O4/c1-14(2)17-10-8-16(9-11-17)12-24-19-6-4-5-7-20(19)28-13-18(21(24)25)23-15(3)22(26)27/h4-11,14-15,18,23H,12-13H2,1-3H3,(H,26,27)/t15-,18-/m0/s1
ASMOOJBQLRCTBN-YJBOKZPZSA-N
C[C@@H](C(=O)O)N[C@H]1COC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C(C)C
C22H26N2O4
CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3OCC(C2=O)NC(C)C(=O)O
(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
(2S)-2-{[(3S)-4-oxo-5-{[4-(propan-2-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}propanoic acid
{"alternativeParents":["CHEMONTID:0004314","CHEMONTID:0004146","CHEMONTID:0000051","CHEMONTID:0001564","CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0004176","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:000222...
{"us":1}
null
InChI=1S/C17H20O2S/c1-13(2)10-11-19-12-16-8-9-17(20-16)14-4-6-15(18-3)7-5-14/h4-10H,11-12H2,1-3H3
ASMPJSCUHAXDTL-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC=C(COCC=C(C)C)S1
C17H20O2S
null
null
2-(4-methoxyphenyl)-5-{[(3-methylbut-2-en-1-yl)oxy]methyl}thiophene
null
null
null
InChI=1S/C28H17N3O2S2/c32-35(33,19-10-2-1-3-11-19)20-12-8-9-18(17-20)25-21-13-4-5-14-22(21)26-27(29-25)31-23-15-6-7-16-24(23)34-28(31)30-26/h1-17H
ASMWLWWOGQZEIJ-UHFFFAOYSA-N
O=[S](=O)(C1=CC=CC=C1)C1=CC=CC(=C1)C1=C2C=CC=CC2=C2N=C3SC4=CC=CC=C4N3C2=N1
C28H17N3O2S2
O=S(=O)(C1=CC=CC=C1)C1=CC=CC(=C1)C1=C2C=CC=CC2=C2N=C3SC4=CC=CC=C4N3C2=N1
null
19-[3-(benzenesulfonyl)phenyl]-9-thia-2,11,20-triazapentacyclo[10.8.0.0²,¹⁰.0³,⁸.0¹³,¹⁸]icosa-1(20),3,5,7,10,12,14,16,18-nonaene
null
null
null
InChI=1S/C23H26ClN9O5S2/c1-26-10-14-9-15(24)7-8-18(14)33-22(31-20(32-33)13-29-39(2,35)36)23(34)30-16-11-27-21(28-12-16)17-5-3-4-6-19(17)40(25,37)38/h3-9,11-12,22,26,29H,10,13H2,1-2H3,(H,30,34)(H,31,32)(H2,25,37,38)
ASMWQWXDKFWPRA-UHFFFAOYSA-N
CNCC1=C(C=CC(Cl)=C1)N1N=C(CN[S](C)(=O)=O)NC1C(=O)NC1=CN=C(N=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C23H26ClN9O5S2
CNCC1=C(C=CC(Cl)=C1)N1N=C(CNS(C)(=O)=O)NC1C(=O)NC1=CN=C(N=C1)C1=C(C=CC=C1)S(N)(=O)=O
null
1-{4-chloro-2-[(methylamino)methyl]phenyl}-3-(methanesulfonamidomethyl)-N-[2-(2-sulfamoylphenyl)pyrimidin-5-yl]-4,5-dihydro-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C36H44F3N7O2/c1-21(40)42-14-13-27-6-4-8-31(43-27)29-12-11-28(19-33(29)48-2)46-20-25-18-32(44-34(25)45-35(46)47)24-15-22(16-26(17-24)36(37,38)39)5-3-7-30(41)23-9-10-23/h11-12,15-20,23,27,30-31,43H,3-10,13-14,41H2,1-2H3,(H2,40,42)(H,44,45,47)/t27-,30+,31-/m0/s1
ASMXULHVOWMCIH-XTHXZNCLSA-N
CC(=NCC[C@@H]1CCC[C@H](N1)C2=C(C=C(C=C2)N3C=C4C=C(NC4=NC3=O)C5=CC(=CC(=C5)CCC[C@H](C6CC6)N)C(F)(F)F)OC)N
C36H44F3N7O2
CC(=NCCC1CCCC(N1)C2=C(C=C(C=C2)N3C=C4C=C(NC4=NC3=O)C5=CC(=CC(=C5)CCCC(C6CC6)N)C(F)(F)F)OC)N
N'-[2-[(2S,6S)-6-[4-[6-[3-[(4R)-4-amino-4-cyclopropylbutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methoxyphenyl]piperidin-2-yl]ethyl]ethanimidamide
N-{2-[(2S,6S)-6-[4-(6-{3-[(4R)-4-amino-4-cyclopropylbutyl]-5-(trifluoromethyl)phenyl}-2-oxo-2H,3H,7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methoxyphenyl]piperidin-2-yl]ethyl}ethanimidamide
null
null
null
InChI=1S/C9H12S/c1-7-5-6-8-3-2-4-9(8)10-7/h2,4-5,8-9H,3,6H2,1H3/t8-,9-/m1/s1
ASNBUEZZSRVOPG-RKDXNWHRSA-N
CC1=CC[C@H]2CC=C[C@H]2S1
C9H12S
CC1=CCC2CC=CC2S1
(4aR,7aS)-2-methyl-4,4a,5,7a-tetrahydrocyclopenta[b]thiopyran
(4aR,7aS)-2-methyl-4H,4aH,5H,7aH-cyclopenta[b]thiopyran
null
null
null
InChI=1S/C9H10BrN3O/c10-6-7-11-13-9(14)12-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14)
ASNBUXRVEMSDMB-UHFFFAOYSA-N
BrCC=NNC(=O)NC1=CC=CC=C1
C9H10BrN3O
null
null
3-[(2-bromoethylidene)amino]-1-phenylurea
null
null
null
InChI=1S/C13H18N2O3/c1-3-18-12(16)9-15(13(17)10(2)14)11-7-5-4-6-8-11/h4-8,10H,3,9,14H2,1-2H3/t10-/m0/s1
ASNDPJJSPUVWLZ-JTQLQIEISA-N
CCOC(=O)CN(C1=CC=CC=C1)C(=O)[C@H](C)N
C13H18N2O3
CCOC(=O)CN(C1=CC=CC=C1)C(=O)C(C)N
ethyl 2-(N-[(2S)-2-aminopropanoyl]anilino)acetate
ethyl 2-[(2S)-2-amino-N-phenylpropanamido]acetate
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null
null