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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/C35H32N2O2.C7H5O.Cl.Ni/c1-5-15-25(16-6-1)29-31(27-19-9-3-10-20-27)38-33(36-29)35(23-13-14-24-35)34-37-30(26-17-7-2-8-18-26)32(39-34)28-21-11-4-12-22-28;8-6-7-4-2-1-3-5-7;;/h1-12,15-22,29-32H,13-14,23-24H2;1-5H;;/q;2*-1;+2/t29-,30-,31+,32+;;;/m0.../s1
ABXBFMFSESNWTP-GYGFWUKXSA-N
[Cl-][Ni@@++]1([C-](=O)C2=CC=CC=C2)[N]2=C(O[C@@H]([C@@H]2C2=CC=CC=C2)C2=CC=CC=C2)C2(CCCC2)C2=[N]1[C@H]([C@H](O2)C1=CC=CC=C1)C1=CC=CC=C1 |wU:1.1,34.50,35.43,wD:1.0,14.16,13.23,c:6,8,19,21,26,28,37,46,48,53,55,t:4,11,17,24,44,51,(9.31,6.63,;8.32,5.45,;7.33,6.63,;5.82,6.36,;7.86,8.08,;9.38,8.34,;9.9,9.79,;8.91,10.97,;7.4,...
C42H37ClN2NiO3
null
null
null
null
null
null
InChI=1S/C29H31NO2/c1-20(22-9-5-3-6-10-22)30(21(2)23-11-7-4-8-12-23)28(31)19-25-14-13-24-15-16-27-26(29(24)25)17-18-32-27/h3-12,15-16,20-21,25H,13-14,17-19H2,1-2H3/t20-,21-,25-/m0/s1
ABXBFTOSYDURMI-WATLYSKOSA-N
C[C@H](N([C@@H](C)C1=CC=CC=C1)C(=O)C[C@@H]1CCC2=C1C1=C(OCC1)C=C2)C1=CC=CC=C1
C29H31NO2
null
null
2-[(8S)-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-yl]-N,N-bis[(1S)-1-phenylethyl]acetamide
null
null
null
InChI=1S/C17H17F3N4O7/c1-4-24-15(26)11(12(14(23-24)28-3)30-16(27)29-5-2)13(25)22-9-6-7-10(21-8-9)31-17(18,19)20/h6-8H,4-5H2,1-3H3,(H,22,25)
ABXDGBPFEWKHAQ-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)NC2=CN=C(OC(F)(F)F)C=C2)C(=O)N(CC)N=C1OC
C17H17F3N4O7
null
null
ethyl 1-ethyl-3-methoxy-6-oxo-5-{[6-(trifluoromethoxy)pyridin-3-yl]carbamoyl}-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C33H44F2N2O6/c1-5-7-8-9-21(3)37(16-23-10-12-26(34)27(35)14-23)31(38)18-36-17-25(24-11-13-29-30(15-24)43-20-42-29)32(33(39)40)28(36)19-41-22(4)6-2/h10-15,21-22,25,28,32H,5-9,16-20H2,1-4H3,(H,39,40)/t21?,22?,25-,28+,32-/m1/s1
ABXDIWNNLKPKAL-WAOUCAJKSA-N
CCCCCC(C)N(CC1=CC(F)=C(F)C=C1)C(=O)CN1C[C@@H]([C@H]([C@@H]1COC(C)CC)C(O)=O)C1=CC=C2OCOC2=C1
C33H44F2N2O6
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-2-[(butan-2-yloxy)methyl]-1-({[(3,4-difluorophenyl)methyl](heptan-2-yl)carbamoyl}methyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C30H31NO4S/c1-19-24(16-27-28(34-3)13-21(33-2)14-29(27)35-4)23-12-11-22(36-5)15-26(23)25(19)17-30(32)31-18-20-9-7-6-8-10-20/h6-16H,17-18H2,1-5H3,(H,31,32)
ABXDLGJGELDKPC-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C2C(C)=C(CC(=O)NCC3=CC=CC=C3)C3=CC(SC)=CC=C23)C(OC)=C1
C30H31NO4S
null
null
N-benzyl-2-[2-methyl-5-(methylsulfanyl)-1-[(2,4,6-trimethoxyphenyl)methylidene]-1H-inden-3-yl]acetamide
null
null
null
InChI=1S/C63H47N/c1-61(2)52-27-15-17-29-54(52)63(55-30-18-16-28-53(55)61)51-26-14-13-25-46(51)47-35-32-44(38-57(47)63)64(42-22-9-6-10-23-42)43-33-36-49-56(37-43)62(3,4)58-39-50(40-19-7-5-8-20-40)48-34-31-41-21-11-12-24-45(41)59(48)60(49)58/h5-39H,1-4H3
ABXFFPHKOKCKEJ-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=C1C=C(C1=CC=CC=C1)C1=C2C2=CC=CC=C2C=C1)N(C1=CC=CC=C1)C1=CC=C2C3=CC=CC=C3C3(C2=C1)C1=CC=CC=C1C(C)(C)C1=CC=CC=C31
C63H47N
CC1(C)C2=CC(=CC=C2C2=C1C=C(C1=CC=CC=C1)C1=C2C2=CC=CC=C2C=C1)N(C1=CC=CC=C1)C1=CC=C2C3=CC=CC=C3C3(C2=C1)C1=CC=CC=C1C(C)(C)C1=CC=CC=C31
null
N-{9,9-dimethyl-7-phenyl-9H-indeno[2,1-c]phenanthren-11-yl}-10,10-dimethyl-N-phenyl-10H-spiro[anthracene-9,9'-fluoren]-2'-amine
null
null
null
InChI=1S/C22H16ClF7N2O3S2/c1-3-37(34,35)17-10-14(13-5-4-6-15(23)9-13)7-8-16(17)32-11-31-18(12(2)19(32)33)36-22(29,30)20(24,25)21(26,27)28/h4-11H,3H2,1-2H3
ABXGRKXSDSDUHA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(=C1)C1=CC(Cl)=CC=C1)N1C=NC(SC(F)(F)C(F)(F)C(F)(F)F)=C(C)C1=O
C22H16ClF7N2O3S2
null
null
3-[3'-chloro-3-(ethanesulfonyl)-[1,1'-biphenyl]-4-yl]-6-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-5-methyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C42H66N12O16/c1-19(2)32(46)39(66)54-33(20(3)55)40(67)47-18-30(59)48-23(12-8-9-13-43)35(62)50-25(15-28(44)57)37(64)51-26(16-29(45)58)36(63)49-24(14-22-10-6-5-7-11-22)38(65)53-34(21(4)56)41(68)52-27(42(69)70)17-31(60)61/h5-7,10-11,19-21,23-27,32-34,55-56H,8-9,12-18,43,46H2,1-4H3,(H2,44,57)(H2,45,58)(H,47,67)(H,4...
ABXGXRHCMTWOCD-IUTGCLJZSA-N
CC(C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C42H66N12O16
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxybutanamido]acetamido}hexanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-3-hydroxybutanamido]butanedioic acid
null
null
null
InChI=1S/C28H37ClFNO2S2/c1-6-11-20(7-2)26(8-3)35-28(31-21-12-14-23(29)24(30)18-21)16-17-34-27-15-13-22(32-9-4)19-25(27)33-10-5/h12-20,26H,6-11H2,1-5H3/b17-16+,31-28?
ABXHPASWLOLHGZ-ANUVOCTFSA-N
CCCC(CC)C(CC)SC(\C=C\SC1=C(OCC)C=C(OCC)C=C1)=NC1=CC(F)=C(Cl)C=C1
C28H37ClFNO2S2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-3-[(2,4-diethoxyphenyl)sulfanyl]-1-[(4-ethylheptan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C20H15F3N8O5S/c1-29-19(32)31(28-27-29)14-4-3-5-15(36-20(21,22)23)13(14)11-35-16-7-9-30(26-16)17-12(10-24)6-8-25-18(17)37(2,33)34/h3-9H,11H2,1-2H3
ABXKIUONAHXWGL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(N=CC=C2C#N)[S](C)(=O)=O)C(OC(F)(F)F)=CC=C1
C20H15F3N8O5S
null
null
2-methanesulfonyl-3-(3-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethoxy)phenyl]methoxy}-1H-pyrazol-1-yl)pyridine-4-carbonitrile
null
null
null
InChI=1S/C17H18Br3N3O6S/c1-4-5-6-30(26,27)29-14-13(17(25)23(2)22-16(14)28-3)15(24)21-12-8-10(19)9(18)7-11(12)20/h7-8H,4-6H2,1-3H3,(H,21,24)
ABXOAEQWVFFFJW-UHFFFAOYSA-N
CCCC[S](=O)(=O)OC1=C(C(=O)NC2=C(Br)C=C(Br)C(Br)=C2)C(=O)N(C)N=C1OC
C17H18Br3N3O6S
null
null
3-methoxy-1-methyl-6-oxo-5-[(2,4,5-tribromophenyl)carbamoyl]-1,6-dihydropyridazin-4-yl butane-1-sulfonate
null
null
null
InChI=1S/C20H18F2N2O3/c1-26-17-7-15-16(8-18(17)27-11-13-5-3-2-4-6-13)23-10-14-9-20(21,22)12-24(14)19(15)25/h2-8,10,14H,9,11-12H2,1H3/t14-/m0/s1
ABXQIUGPMPCIKY-AWEZNQCLSA-N
COC1=C(C=C2C(=C1)C(=O)N3CC(C[C@H]3C=N2)(F)F)OCC4=CC=CC=C4
C20H18F2N2O3
COC1=C(C=C2C(=C1)C(=O)N3CC(CC3C=N2)(F)F)OCC4=CC=CC=C4
(6aS)-8,8-difluoro-2-methoxy-3-phenylmethoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
(7S)-12-(benzyloxy)-5,5-difluoro-13-methoxy-3,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),8,10,12-tetraen-2-one
null
null
null
InChI=1S/C24H18NO4.ClH/c1-2-8-25-18(3-1)22-21-17(4-5-20-23(21)29-14-28-20)19(25)11-24(22,15-6-9-26-12-15)16-7-10-27-13-16;/h1-10,12-13,19,22H,11,14H2;1H/q+1;/p-1
ABXQJNJOJRSTDR-UHFFFAOYSA-M
C1C2C3=C(C(C1(C4=COC=C4)C5=COC=C5)C6=CC=CC=[N+]26)C7=C(C=C3)OCO7.[Cl-]
C24H18ClNO4
C1C2C3=C(C(C1(C4=COC=C4)C5=COC=C5)C6=CC=CC=[N+]26)C7=C(C=C3)OCO7.[Cl-]
18,18-bis(furan-3-yl)-4,6-dioxa-12-azoniapentacyclo[9.6.2.02,10.03,7.012,17]nonadeca-2(10),3(7),8,12,14,16-hexaene chloride
18,18-bis(furan-3-yl)-4,6-dioxa-12λ⁵-azapentacyclo[9.6.2.0²,¹⁰.0³,⁷.0¹²,¹⁷]nonadeca-2,7,9,12,14,16-hexaen-12-ylium chloride
null
null
null
InChI=1S/C23H18BrF5N4O2S2/c1-11-8-17(12(2)7-13(11)19-15(23(27,28)29)10-36-20(19)24)35-9-14-16(33-22(34)32(3)30-31-33)5-4-6-18(14)37-21(25)26/h4-8,10,21H,9H2,1-3H3
ABXRFSCXQUWKTN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=C2C)C2=C(Br)SC=C2C(F)(F)F)C(SC(F)F)=CC=C1
C23H18BrF5N4O2S2
null
null
1-[2-({4-[2-bromo-4-(trifluoromethyl)thiophen-3-yl]-2,5-dimethylphenoxy}methyl)-3-[(difluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H29Cl2N3O3/c32-26-12-11-22(19-27(26)33)18-21-13-15-36(16-14-21)20-25-24(30(37)29-10-5-17-39-29)8-4-9-28(25)35-31(38)34-23-6-2-1-3-7-23/h1-12,17,19,21H,13-16,18,20H2,(H2,34,35,38)
ABXSDGUIMVWDMO-UHFFFAOYSA-N
ClC1=C(Cl)C=C(CC2CCN(CC3=C(C=CC=C3NC(=O)NC3=CC=CC=C3)C(=O)C3=CC=CO3)CC2)C=C1
C31H29Cl2N3O3
null
null
3-[2-({4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl}methyl)-3-(furan-2-carbonyl)phenyl]-1-phenylurea
null
null
null
InChI=1S/C39H32N2O6S/c1-47-39(46)33(22-25-15-18-27(42)19-16-25)41-38(45)32(21-24-9-3-2-4-10-24)40-37(44)30-13-6-5-12-29(30)36(43)26-17-20-35-31(23-26)28-11-7-8-14-34(28)48-35/h2-20,23,32-33,42H,21-22H2,1H3,(H,40,44)(H,41,45)/t32-,33-/m0/s1
ABXSHPCUNNAASX-LQJZCPKCSA-N
COC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=C(C=CC=C1)C(=O)C1=CC=C2SC3=CC=CC=C3C2=C1
C39H32N2O6S
COC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=C(C=CC=C1)C(=O)C1=CC=C2SC3=CC=CC=C3C2=C1
null
methyl (2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-phenyl-2-[(2-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4-carbonyl}phenyl)formamido]propanamido]propanoate
null
null
null
InChI=1S/C24H41N5O2/c1-5-31-17-21-16-22(27-23(26-21)24(2,3)4)29-14-12-28(13-15-29)11-10-19-6-8-20(9-7-19)25-18-30/h16,18-20H,5-15,17H2,1-4H3,(H,25,30)/t19-,20+
ABXUNMAOEUXHQS-BGYRXZFFSA-N
CCOCC1=CC(=NC(=N1)C(C)(C)C)N1CCN(CC[C@H]2CC[C@H](CC2)NC=O)CC1
C24H41N5O2
null
null
N-[(1s,4s)-4-(2-{4-[2-tert-butyl-6-(ethoxymethyl)pyrimidin-4-yl]piperazin-1-yl}ethyl)cyclohexyl]formamide
null
null
null
InChI=1S/C36H51ClN10O4S2/c1-25-35(41-23-30(42-25)47-21-17-36(2,38)18-22-47)52-28-14-12-13-26(32(28)37)43-31(48)24-39-19-10-8-6-5-7-9-11-20-40-27-15-16-29(53(49,50)46(3)4)34-33(27)44-51-45-34/h12-16,23,39-40H,5-11,17-22,24,38H2,1-4H3,(H,43,48)
ABXUUFMWJYKMEX-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=CC=C(NCCCCCCCCCNCC(=O)NC2=C(Cl)C(SC3=NC=C(N=C3C)N3CCC(C)(N)CC3)=CC=C2)C2=NON=C12
C36H51ClN10O4S2
CN(C)S(=O)(=O)C1=CC=C(NCCCCCCCCCNCC(=O)NC2=C(Cl)C(SC3=NC=C(N=C3C)N3CCC(C)(N)CC3)=CC=C2)C2=NON=C12
null
N-(3-{[5-(4-amino-4-methylpiperidin-1-yl)-3-methylpyrazin-2-yl]sulfanyl}-2-chlorophenyl)-2-[(9-{[7-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl]amino}nonyl)amino]acetamide
null
null
null
InChI=1S/C30H33ClN4O6/c1-2-3-7-25-32-30(31)22(17-36)35(25)16-19(37)15-34-10-8-33(9-11-34)14-18-12-21-27(24(39)13-18)29(41)26-20(28(21)40)5-4-6-23(26)38/h4-6,12-13,17,19,37-39H,2-3,7-11,14-16H2,1H3
ABXVFDQCPDECPP-UHFFFAOYSA-N
CCCCC1=NC(Cl)=C(C=O)N1CC(O)CN1CCN(CC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)CC1
C30H33ClN4O6
null
null
2-butyl-4-chloro-1-(3-{4-[(4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]piperazin-1-yl}-2-hydroxypropyl)-1H-imidazole-5-carbaldehyde
null
null
null
InChI=1S/C27H30ClFO2S/c1-6-17-8-9-18(19-10-11-22(28)23(29)13-19)12-21(17)26-24(30)14-20(15-25(26)31)16(3)32-27(4,5)7-2/h7-13,16,20,26H,2,6,14-15H2,1,3-5H3
ABXXTGVLZVFPCG-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=CC(F)=C(Cl)C=C1)C1C(=O)CC(CC1=O)C(C)SC(C)(C)C=C
C27H30ClFO2S
null
null
2-{4'-chloro-4-ethyl-3'-fluoro-[1,1'-biphenyl]-3-yl}-5-{1-[(2-methylbut-3-en-2-yl)sulfanyl]ethyl}cyclohexane-1,3-dione
null
null
null
InChI=1S/C19H17Cl2N3O2/c20-6-8-26-18-13(10-22)9-15-14(17(18)21)4-1-5-16(15)24-19(25)12-3-2-7-23-11-12/h2-3,7,9,11,16H,1,4-6,8H2,(H,24,25)
ABYAHOPGVJVROG-UHFFFAOYSA-N
ClCCOC1=C(C=C2C(CCCC2=C1Cl)NC(=O)C1=CN=CC=C1)C#N
C19H17Cl2N3O2
ClCCOC1=C(C=C2C(CCCC2=C1Cl)NC(=O)C1=CN=CC=C1)C#N
null
N-[5-chloro-6-(2-chloroethoxy)-7-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide
null
null
null
InChI=1S/C14H10O3S/c1-2-17-14(16)8-3-4-9-11(7-8)12(15)10-5-6-18-13(9)10/h3-7H,2H2,1H3
ABYCVTCJYSWQBY-UHFFFAOYSA-N
CCOC(=O)C1=CC=C2C3=C(C=CS3)C(=O)C2=C1
C14H10O3S
CCOC(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=CS3
ethyl 4-oxoindeno[1,2-b]thiophene-6-carboxylate
ethyl 4-oxo-4H-indeno[1,2-b]thiophene-6-carboxylate
null
{"ca":1,"ep":2,"jp":1,"us":2}
null
InChI=1S/C27H33ClN3O6.ClH/c1-5-31(6-2,7-3)24(25(32)35-18-34-4)36-26(33)37-27(19-12-14-20(28)15-13-19)22-11-9-8-10-21(22)23-29-16-17-30(23)27;/h8-15,24H,5-7,16-18H2,1-4H3;1H/q+1;/p-1
ABYHVRZJJAXVEV-UHFFFAOYSA-M
[Cl-].CC[N+](CC)(CC)C(OC(=O)OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1)C(=O)OCOC
C27H33Cl2N3O6
null
null
{1-[({[5-(4-chlorophenyl)-2H,3H,5H-imidazo[2,1-a]isoindol-5-yl]oxy}carbonyl)oxy]-2-(methoxymethoxy)-2-oxoethyl}triethylazanium chloride
null
null
null
InChI=1S/C58H100N16O22/c1-10-29(8)46(74-47(84)30(9)64-54(91)38(24-75)72-52(89)35(19-26(2)3)70-53(90)36(22-41(62)78)69-48(85)31(60)21-40(61)77)57(94)68-34(15-17-44(82)83)50(87)66-33(14-16-43(80)81)51(88)71-39(25-76)55(92)73-45(28(6)7)56(93)67-32(13-11-12-18-59)49(86)63-23-42(79)65-37(58(95)96)20-27(4)5/h26-39,45-46,75-7...
ABYJABHPXGVXNM-UBFHXNIBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(O)=O
C58H100N16O22
null
null
(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-hydroxypropanamido]propanamido]-3-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-3-methylbutanamid...
null
null
null
InChI=1S/C22H28F3N5O/c1-15(2)29-11-8-17(9-12-29)27-21-26-14-18(22(23,24)25)20(28-21)30-19(10-13-31-30)16-6-4-3-5-7-16/h3-7,14-15,17,19H,8-13H2,1-2H3,(H,26,27,28)/t19-/m0/s1
ABYJJYJFHONPOB-IBGZPJMESA-N
CC(C)N1CCC(CC1)NC2=NC=C(C(=N2)N3[C@@H](CCO3)C4=CC=CC=C4)C(F)(F)F
C22H28F3N5O
CC(C)N1CCC(CC1)NC2=NC=C(C(=N2)N3C(CCO3)C4=CC=CC=C4)C(F)(F)F
4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-N-(1-propan-2-ylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-N-[1-(propan-2-yl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
null
null
null
InChI=1S/C13H11FN2O3/c1-8-3-2-4-10(16-8)7-19-12-11(13(17)18)5-9(14)6-15-12/h2-6H,7H2,1H3,(H,17,18)
ABYLWSCJUQJEFR-UHFFFAOYSA-N
CC1=NC(=CC=C1)COC2=C(C=C(C=N2)F)C(=O)O
C13H11FN2O3
CC1=NC(=CC=C1)COC2=C(C=C(C=N2)F)C(=O)O
5-fluoro-2-[(6-methyl-2-pyridinyl)methoxy]pyridine-3-carboxylic acid
5-fluoro-2-[(6-methylpyridin-2-yl)methoxy]pyridine-3-carboxylic acid
{"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002414","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"wo":1}
null
InChI=1S/C29H32ClN3O4/c30-24-10-8-20(9-11-24)16-21-4-2-13-33(18-21)19-23-12-15-37-28(34)27(23)32-29(35)31-25-6-1-5-22(17-25)26-7-3-14-36-26/h1,3,5-11,14,17,21,23,27H,2,4,12-13,15-16,18-19H2,(H2,31,32,35)
ABYMOFCLURILFK-UHFFFAOYSA-N
ClC1=CC=C(CC2CCCN(CC3CCOC(=O)C3NC(=O)NC3=CC(=CC=C3)C3=CC=CO3)C2)C=C1
C29H32ClN3O4
null
null
3-[4-({3-[(4-chlorophenyl)methyl]piperidin-1-yl}methyl)-2-oxooxan-3-yl]-1-[3-(furan-2-yl)phenyl]urea
null
null
null
InChI=1S/C46H78N12O19S/c1-8-21(4)35(44(74)58-36(23(6)60)45(75)53-26(11-14-34(65)66)40(70)56-30(19-59)46(76)77)57-41(71)27(15-16-78-7)51-37(67)22(5)50-42(72)29(18-32(49)62)55-43(73)28(17-20(2)3)54-39(69)25(10-12-31(48)61)52-38(68)24(47)9-13-33(63)64/h20-30,35-36,59-60H,8-19,47H2,1-7H3,(H2,48,61)(H2,49,62)(H,50,72)(H,51,...
ABYNAEKQOMFTEL-IXRUTFTJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C46H78N12O19S
null
null
(4S)-4-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-carbamoylpropanamido]propanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-3-hydroxybutanamido]-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C25H30ClN3O3/c26-22-7-2-1-6-20(22)15-18-5-3-14-29(16-18)17-25(12-4-13-25)28-24(32)27-21-10-8-19(9-11-21)23(30)31/h1-2,6-11,18H,3-5,12-17H2,(H,30,31)(H2,27,28,32)
ABYPXUCPYBFAAI-UHFFFAOYSA-N
OC(=O)C1=CC=C(NC(=O)NC2(CN3CCCC(CC4=C(Cl)C=CC=C4)C3)CCC2)C=C1
C25H30ClN3O3
null
null
4-({[1-({3-[(2-chlorophenyl)methyl]piperidin-1-yl}methyl)cyclobutyl]carbamoyl}amino)benzoic acid
null
null
null
InChI=1S/C16H28O3Si/c1-16(2,3)20(4,5)19-15-8-6-13(7-9-15)10-14(11-17)12-18/h6-9,14,17-18H,10-12H2,1-5H3
ABYRTPWPSWOVHA-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CO)CO)C=C1
C16H28O3Si
null
null
2-({4-[(tert-butyldimethylsilyl)oxy]phenyl}methyl)propane-1,3-diol
null
null
null
InChI=1S/C15H10ClF3N8O3S2/c1-2-32(29,30)9-3-8(27-7-21-13(16)24-27)4-20-12(9)26-5-10-22-23-11(31-15(17,18)19)6-25(10)14(26)28/h3-7H,2H2,1H3
ABYSOBVTROMGAB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(Cl)=N1)N1C=C2N=NC(SC(F)(F)F)=CN2C1=O
C15H10ClF3N8O3S2
null
null
7-[5-(3-chloro-1H-1,2,4-triazol-1-yl)-3-(ethanesulfonyl)pyridin-2-yl]-3-[(trifluoromethyl)sulfanyl]-6H,7H-imidazo[4,3-c][1,2,4]triazin-6-one
null
null
null
InChI=1S/C27H33NO3S/c1-20-15-16-25(32-22-12-6-3-7-13-22)24(19-20)23(26(29)28-17-18-31-27(28)30)14-8-11-21-9-4-2-5-10-21/h2,4-5,9-10,15-16,19,22-23H,3,6-8,11-14,17-18H2,1H3/t23-/m1/s1
ABYVNSPKQIYWBS-HSZRJFAPSA-N
CC1=CC([C@@H](CCCC2=CC=CC=C2)C(=O)N2CCOC2=O)=C(SC2CCCCC2)C=C1
C27H33NO3S
null
null
3-[(2R)-2-[2-(cyclohexylsulfanyl)-5-methylphenyl]-5-phenylpentanoyl]-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C18H20N2.ClH/c1-14-18(15-8-3-2-4-9-15)16-10-5-6-11-17(16)20(14)13-7-12-19;/h2-6,8-11H,7,12-13,19H2,1H3;1H
ABYXALFJLXYJJI-UHFFFAOYSA-N
Cl.CC1=C(C2=CC=CC=C2N1CCCN)C1=CC=CC=C1
C18H21ClN2
CC1=C(C2=CC=CC=C2N1CCCN)C3=CC=CC=C3.Cl
3-(2-methyl-3-phenylindol-1-yl)propan-1-amine;hydrochloride
3-(2-methyl-3-phenyl-1H-indol-1-yl)propan-1-amine hydrochloride
{"alternativeparents":["CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0003921","CHEMONTID:0004150"],"class":"CHEMONTID:0000090","directparent":"CHEMONTID:0002334","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C15H10F6N2S/c16-14(17,18)9-1-5-11(6-2-9)22-13(24)23-12-7-3-10(4-8-12)15(19,20)21/h1-8H,(H2,22,23,24)
ABYZUZQRUYXHCW-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(NC(=S)NC2=CC=C(C=C2)C(F)(F)F)C=C1
C15H10F6N2S
C1=CC(=CC=C1C(F)(F)F)NC(=S)NC2=CC=C(C=C2)C(F)(F)F
1,3-bis[4-(trifluoromethyl)phenyl]thiourea
1,3-bis[4-(trifluoromethyl)phenyl]thiourea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0001209","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Trifluoromethylbenzene","N-phenylthiourea","Thiourea","Organic nitrogen compound","Hydrocarbon derivative","Organosulfur compound","Orga...
{"us":2}
null
InChI=1S/C14H22NO.C2HF3O2.Hg/c1-12(2)7-5-8-14(4)11(12)6-9-13(3,10-15)16-14;3-2(4,5)1(6)7;/h7,11H,5-6,8-9H2,1-4H3;(H,6,7);/q;;+1/p-1/t11-,13+,14-;;/m1../s1
ABZAAIFRWBVBKC-JTOHBTETSA-M
[H][C@]12CC[C@](C)(O[C@]1(C)CC[C@@H]([Hg]OC(=O)C(F)(F)F)C2(C)C)C#N
C16H22F3HgNO3
[H]C12CCC(C)(OC1(C)CCC([Hg]OC(=O)C(F)(F)F)C2(C)C)C#N
null
[(2S,4aR,6R,8aR)-2-cyano-2,5,5,8a-tetramethyl-octahydro-2H-1-benzopyran-6-yl]mercurio 2,2,2-trifluoroacetate
null
null
null
InChI=1S/C28H19Cl2F5N4O2/c29-21-11-22(36-26(40)18-9-23(30)37-24(32)10-18)27(38-25(21)28(33,34)35)41-20-13-39(14-20)12-15-1-3-16(4-2-15)17-5-7-19(31)8-6-17/h1-11,20H,12-14H2,(H,36,40)
ABZFOBHDKVVYAW-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=CC=C(CN2CC(C2)OC2=C(NC(=O)C3=CC(F)=NC(Cl)=C3)C=C(Cl)C(=N2)C(F)(F)F)C=C1
C28H19Cl2F5N4O2
null
null
2-chloro-N-(5-chloro-2-{[1-({4'-fluoro-[1,1'-biphenyl]-4-yl}methyl)azetidin-3-yl]oxy}-6-(trifluoromethyl)pyridin-3-yl)-6-fluoropyridine-4-carboxamide
null
null
null
InChI=1S/C20H25NO4/c1-14(2)12-24-19(22)18(20(23)25-13-15(3)4)21-10-9-16-7-5-6-8-17(16)11-21/h5-11,14-15H,12-13H2,1-4H3
ABZGHDFTXQNHQO-UHFFFAOYSA-N
CC(C)COC(=O)[C-](C(=O)OCC(C)C)[N+]1=CC2=C(C=CC=C2)C=C1
C20H25NO4
null
null
2-(isoquinolin-2-ium-2-yl)-1,3-bis(2-methylpropoxy)-1,3-dioxopropan-2-ide
null
null
null
InChI=1S/C20H24N2O3.Cl2HO2P/c1-4-25-20(23)17-14(2)18(21-15(17)3)19(16-8-6-5-7-9-16)22-10-12-24-13-11-22;1-5(2,3)4/h5-9H,4,10-13H2,1-3H3;(H,3,4)
ABZGLMQPDJQAGC-UHFFFAOYSA-N
O[P](Cl)(Cl)=O.CCOC(=O)C1=C(C)C(N=C1C)=C(N1CCOCC1)C1=CC=CC=C1
C20H25Cl2N2O5P
null
null
ethyl 3,5-dimethyl-2-[(morpholin-4-yl)(phenyl)methylidene]-2H-pyrrole-4-carboxylate; hydroxyphosphonoyl dichloride
null
null
null
InChI=1S/C17H9Cl2F2N3O/c1-25-11-6-12(20)15(13(21)7-11)24-14(16(18)23-17(24)19)10-4-2-9(8-22)3-5-10/h2-7H,1H3
ABZIOOHRJVIJHZ-UHFFFAOYSA-N
COC1=CC(F)=C(N2C(Cl)=NC(Cl)=C2C2=CC=C(C=C2)C#N)C(F)=C1
C17H9Cl2F2N3O
null
null
4-[2,4-dichloro-1-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-5-yl]benzonitrile
null
null
null
InChI=1S/C16H11F8NOS/c1-2-27-12-8-25-7-11(17)13(12)14(18,19)9-3-5-10(6-4-9)26-16(23,24)15(20,21)22/h3-8H,2H2,1H3
ABZJESGZFUCPJO-UHFFFAOYSA-N
CCSC1=CN=CC(F)=C1C(F)(F)C1=CC=C(OC(F)(F)C(F)(F)F)C=C1
C16H11F8NOS
null
null
4-{difluoro[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl}-3-(ethylsulfanyl)-5-fluoropyridine
null
null
null
InChI=1S/C42H66N12O13/c1-22(2)18-29(41(66)67)53-36(61)27(14-15-33(57)58)51-35(60)26(12-8-16-46-42(44)45)50-37(62)28(19-25-10-6-5-7-11-25)52-34(59)23(3)47-39(64)31-13-9-17-54(31)40(65)24(4)48-38(63)30(21-55)49-32(56)20-43/h5-7,10-11,22-24,26-31,55H,8-9,12-21,43H2,1-4H3,(H,47,64)(H,48,63)(H,49,56)(H,50,62)(H,51,60)(H,52,...
ABZLKWAUUSLCDX-ZTHDWYMZSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CN)C(O)=O
C42H66N12O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C18H16FN5O3S2/c1-2-8-27-14(25)11-22-15(13(19)9-12(10-20)16(22)26)21-17-23-6-4-3-5-7-24(23)18(28)29-17/h1,9H,3-8,11H2
ABZMWWQJUBXDKZ-UHFFFAOYSA-N
FC1=C(N=C2SC(=S)N3CCCCCN23)N(CC(=O)OCC#C)C(=O)C(=C1)C#N
C18H16FN5O3S2
null
null
prop-2-yn-1-yl 2-[3-cyano-5-fluoro-2-oxo-6-({3-sulfanylidene-hexahydro-1H-[1,3,4]thiadiazolo[3,4-a][1,2]diazepin-1-ylidene}amino)-1,2-dihydropyridin-1-yl]acetate
null
null
null
InChI=1S/C9H13BrN2O/c10-9-4-1-3-8(12-9)7-11-5-2-6-13/h1,3-4,11,13H,2,5-7H2
ABZRLZZEMLCNJZ-UHFFFAOYSA-N
C1=CC(=NC(=C1)Br)CNCCCO
C9H13BrN2O
C1=CC(=NC(=C1)Br)CNCCCO
3-[(6-bromo-2-pyridinyl)methylamino]propan-1-ol
3-{[(6-bromopyridin-2-yl)methyl]amino}propan-1-ol
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0004532","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0001852","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004709","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":2,"ep":2,"wo":1}
null
InChI=1S/C27H24F2I2N2O5S2/c1-27(17-2-3-17)15-26(34)32(16-25(28)29)24-13-8-20(14-23(24)27)33(39(35,36)21-9-4-18(30)5-10-21)40(37,38)22-11-6-19(31)7-12-22/h4-14,17,25H,2-3,15-16H2,1H3
ABZSJNMXBHHVIK-UHFFFAOYSA-N
CC1(CC(=O)N(CC(F)F)C2=CC=C(C=C12)N([S](=O)(=O)C1=CC=C(I)C=C1)[S](=O)(=O)C1=CC=C(I)C=C1)C1CC1
C27H24F2I2N2O5S2
null
null
N-[4-cyclopropyl-1-(2,2-difluoroethyl)-4-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-4-iodo-N-(4-iodobenzenesulfonyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C13H25NO3/c1-5-16-10-11-7-6-8-14(9-11)12(15)17-13(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
ABZWLYHLMXUCFY-NSHDSACASA-N
CCOC[C@H]1CCCN(C1)C(=O)OC(C)(C)C
C13H25NO3
CCOCC1CCCN(C1)C(=O)OC(C)(C)C
tert-butyl (3S)-3-(ethoxymethyl)piperidine-1-carboxylate
tert-butyl (3S)-3-(ethoxymethyl)piperidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002411","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclas...
{"us":1}
null
InChI=1S/C27H32N2O5/c1-27(2,3)34-26(32)28-18-21(33-15-9-12-19-10-5-4-6-11-19)16-20(28)17-29-24(30)22-13-7-8-14-23(22)25(29)31/h4-8,10-11,13-14,20-21H,9,12,15-18H2,1-3H3/t20-,21+/m0/s1
ABZYNJCVQZICGW-LEWJYISDSA-N
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1CN1C(=O)C2=CC=CC=C2C1=O)OCCCC1=CC=CC=C1
C27H32N2O5
null
null
tert-butyl (2S,4R)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-4-(3-phenylpropoxy)pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C22H20F6N4O3S2/c1-5-31(18(33)13-8-7-9-14(10-13)36-22(26,27)28)17-19(37(34,35)6-2)32-11-15(12(3)4)16(21(23,24)25)29-20(32)30-17/h7-11H,3,5-6H2,1-2,4H3
ACABAYMOUKVPOZ-UHFFFAOYSA-N
CCN(C(=O)C1=CC(SC(F)(F)F)=CC=C1)C1=C(N2C=C(C(C)=C)C(=NC2=N1)C(F)(F)F)[S](=O)(=O)CC
C22H20F6N4O3S2
null
null
N-[3-(ethanesulfonyl)-6-(prop-1-en-2-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-ethyl-3-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C24H24F2N6O2/c1-4-15-12-17(31-23(26)22(14(2)27-31)16-8-9-16)10-11-21(15)34-13-18-19(25)6-5-7-20(18)32-24(33)30(3)28-29-32/h5-7,10-12,16H,4,8-9,13H2,1-3H3
ACACWULEZICLEM-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=CC(=C1)N1N=C(C)C(C2CC2)=C1F
C24H24F2N6O2
CCC1=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=CC(=C1)N1N=C(C)C(C2CC2)=C1F
null
1-(2-{[4-(4-cyclopropyl-5-fluoro-3-methyl-1H-pyrazol-1-yl)-2-ethylphenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H20FN5O3/c1-4-30-25(34)21(15(3)29-30)22(32)18-13-28-23(17-8-5-7-16(11-17)12-27)31(24(18)33)20-10-6-9-19(26)14(20)2/h5-11,13,34H,4H2,1-3H3
ACADNRWXTSYLDW-UHFFFAOYSA-N
CCN1N=C(C)C(C(=O)C2=CN=C(N(C2=O)C2=C(C)C(F)=CC=C2)C2=CC(=CC=C2)C#N)=C1O
C25H20FN5O3
null
null
3-[5-(1-ethyl-5-hydroxy-3-methyl-1H-pyrazole-4-carbonyl)-1-(3-fluoro-2-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]benzonitrile
null
null
null
InChI=1S/C19H16BF2N3O2/c1-23(2)16-6-5-14(9-15(16)12-27)19-17-4-3-7-24(17)20(21,22)25-10-13(11-26)8-18(19)25/h3-12H,1-2H3
ACAFCSBAQYXIRA-UHFFFAOYSA-N
CN(C)C1=C(C=O)C=C(C=C1)C1=C2C=CC=[N]2[B+3]([F-])([F-])[N-]2C=C(C=O)C=C12
C19H16BF2N3O2
[B-]1(N2C=C(C=C2C(=C3[N+]1=CC=C3)C4=CC(=C(C=C4)N(C)C)C=O)C=O)(F)F
null
8-[4-(dimethylamino)-3-formylphenyl]-2,2-difluoro-5-formyl-1λ⁵,3-diaza-2-boratricyclo[7.3.0.0³,⁷]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
{"alternativeparents":["CHEMONTID:0003901","CHEMONTID:0001345","CHEMONTID:0000284","CHEMONTID:0002257","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:00...
null
null
InChI=1S/C24H25F2NOS/c1-16-13-17(23(2,3)4)11-12-19(16)24(25,26)22-20(14-27-15-21(22)29-5)28-18-9-7-6-8-10-18/h6-15H,1-5H3
ACAKIVORFBTTLP-UHFFFAOYSA-N
CSC1=C(C(OC2=CC=CC=C2)=CN=C1)C(F)(F)C1=C(C)C=C(C=C1)C(C)(C)C
C24H25F2NOS
null
null
4-[(4-tert-butyl-2-methylphenyl)difluoromethyl]-3-(methylsulfanyl)-5-phenoxypyridine
null
null
null
InChI=1S/C10H9NO5S/c1-5(12)11-6-4-17-9(10(14)15-2)8(6)16-3-7(11)13/h4H,3H2,1-2H3
ACAMDLTYBHDZQW-UHFFFAOYSA-N
COC(=O)C1=C2OCC(=O)N(C(C)=O)C2=CS1
C10H9NO5S
null
null
methyl 4-acetyl-3-oxo-2H,3H,4H-thieno[3,4-b][1,4]oxazine-7-carboxylate
null
null
null
InChI=1S/C28H27ClN2O4/c1-3-26(32)21(10-7-16-30)23(18-8-5-4-6-9-18)27(19-11-13-20(29)14-12-19)28(26,33)24-22(35-27)15-17-31-25(24)34-2/h1,4-6,8-9,11-15,17,21,23,32-33H,7,10,16,30H2,2H3/t21-,23-,26-,27+,28+/m1/s1
ACAPHABLGMQTFE-OULALODJSA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](CCCN)[C@](O)(C#C)[C@@]23O)C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=N1
C28H27ClN2O4
null
null
(2S,3S,4R,5S,6R)-4-(3-aminopropyl)-6-(4-chlorophenyl)-3-ethynyl-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C78H115N21O22/c1-40(2)31-53(94-66(109)42(5)88-72(115)56(34-46-19-23-48(102)24-20-46)96-75(118)57(36-60(81)104)97-70(113)52-26-28-61(105)89-52)73(116)93-49(15-10-11-29-79)67(110)85-38-63(107)91-51(25-27-59(80)103)68(111)86-37-62(106)90-50(16-12-30-84-78(82)83)71(114)99-65(43(6)100)76(119)98-54(32-41(3)4)74(117)...
ACAQSMLHUWCKJZ-CYQHWNCESA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C78H115N21O22
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]hexanamido]acetamido}-4-carbamoylbutanamido]acetamido}-5-carbamimidamidopentanamido]-3...
null
null
null
InChI=1S/C21H21ClN2O4/c1-3-11-19(27-20(24-11)16-10(22)6-5-9-23-16)14-17(25)13-12-7-8-21(4-2,28-12)15(13)18(14)26/h5-6,9,12-13,15,26H,3-4,7-8H2,1-2H3
ACATWJFXPDAFBK-UHFFFAOYSA-N
CCC1=C(OC(=N1)C1=C(Cl)C=CC=N1)C1=C(O)C2C(C3CCC2(CC)O3)C1=O
C21H21ClN2O4
null
null
4-[2-(3-chloropyridin-2-yl)-4-ethyl-1,3-oxazol-5-yl]-7-ethyl-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C24H39NO4/c1-5-6-9-12-21(19(2)3)22(26)16-14-20-15-17-23(27)25(20)18-11-8-7-10-13-24(28)29-4/h14,16,19-22,26H,5,7-8,10-13,15,17-18H2,1-4H3/b16-14+/t20-,21+,22+/m0/s1
ACAZRBWYQJKXES-QRVHACKSSA-N
CCC#CC[C@H](C(C)C)[C@H](O)\C=C\[C@H]1CCC(=O)N1CCCCCCC(=O)OC
C24H39NO4
CCC#CCC(C(C)C)C(C=CC1CCC(=O)N1CCCCCCC(=O)OC)O
methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
methyl 7-[(2R)-2-[(1E,3R,4R)-3-hydroxy-4-(propan-2-yl)non-1-en-6-yn-1-yl]-5-oxopyrrolidin-1-yl]heptanoate
{"alternativeParents":["CHEMONTID:0003031","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0003416","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003417","intermediateNodes":[...
{"cn":1,"jp":1,"us":1}
null
InChI=1S/C22H25N3O7S2/c1-4-34(29,30)19-11-10-17(15(2)20(19)31-13-12-24-33(3,27)28)21(26)25-22-23-14-18(32-22)16-8-6-5-7-9-16/h5-11,14,24H,4,12-13H2,1-3H3,(H,23,25,26)
ACBFZHPWWKEKJM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(OCCN[S](C)(=O)=O)C(C)=C(C=C1)C(=O)NC1=NC=C(O1)C1=CC=CC=C1
C22H25N3O7S2
null
null
4-(ethanesulfonyl)-3-(2-methanesulfonamidoethoxy)-2-methyl-N-(5-phenyl-1,3-oxazol-2-yl)benzamide
null
null
null
InChI=1S/C19H19NO3/c21-13-15-3-1-5-17(12-15)23-10-2-4-14-6-8-18-16(11-14)7-9-19(22)20-18/h1,3,5-6,8,11-13H,2,4,7,9-10H2,(H,20,22)
ACBJRNZQBRATSU-UHFFFAOYSA-N
O=CC1=CC=CC(OCCCC2=CC=C3NC(=O)CCC3=C2)=C1
C19H19NO3
C1CC(=O)NC2=C1C=C(C=C2)CCCOC3=CC=CC(=C3)C=O
3-[3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)propoxy]benzaldehyde
3-[3-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)propoxy]benzaldehyde
null
{"us":1}
null
InChI=1S/C12H11BrF2O2/c1-2-17-11(16)12(14,15)7-6-9-4-3-5-10(13)8-9/h3-8H,2H2,1H3/b7-6-
ACBNMGPUEFWMOZ-SREVYHEPSA-N
CCOC(=O)C(F)(F)\C=C/C1=CC(Br)=CC=C1
C12H11BrF2O2
null
null
ethyl (3Z)-4-(3-bromophenyl)-2,2-difluorobut-3-enoate
null
null
null
InChI=1S/C20H21ClN2O2/c1-4-25-19(24)10-16(15-7-5-6-13(2)8-15)18(11-22)17-9-14(3)12-23-20(17)21/h5-9,12,16,18H,4,10H2,1-3H3/t16-,18-/m1/s1
ACBSFXZLPOJOHQ-SJLPKXTDSA-N
CCOC(=O)C[C@@H]([C@@H](C#N)C1=C(Cl)N=CC(C)=C1)C1=CC(C)=CC=C1
C20H21ClN2O2
null
null
ethyl (3S,4R)-4-(2-chloro-5-methylpyridin-3-yl)-4-cyano-3-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C25H36O3S/c1-15(2)20-11-10-19(9)24(14-20)28-29(26,27)25-22(17(5)6)12-21(16(3)4)13-23(25)18(7)8/h10-18H,1-9H3
ACBXLRKJFUCPKR-UHFFFAOYSA-N
CC(C)C1=CC=C(C)C(O[S](=O)(=O)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C)=C1
C25H36O3S
null
null
2-methyl-5-(propan-2-yl)phenyl 2,4,6-tris(propan-2-yl)benzene-1-sulfonate
null
null
null
InChI=1S/C13H18N2O3S/c1-3-11-7-5-6-8-12(11)13(16)9-10-14-15-19(17,18)4-2/h5-10,14-15H,3-4H2,1-2H3/b10-9+
ACBXOXSPNANEIK-MDZDMXLPSA-N
CCC1=C(C=CC=C1)C(=O)\C=C\NN[S](=O)(=O)CC
C13H18N2O3S
null
null
N'-[(1E)-3-(2-ethylphenyl)-3-oxoprop-1-en-1-yl]ethane-1-sulfonohydrazide
null
null
null
InChI=1S/C26H34F2N6O/c1-7-17-11-19(25-29-14-34(31-25)15(3)4)12-18(8-2)21(17)13-33(20-9-10-20)26(35)22-16(5)32(6)30-23(22)24(27)28/h11-12,14-15,20,24H,7-10,13H2,1-6H3
ACBZEFATBLFPBD-UHFFFAOYSA-N
CCC1=CC(=CC(CC)=C1CN(C1CC1)C(=O)C1=C(C)N(C)N=C1C(F)F)C1=NN(C=N1)C(C)C
C26H34F2N6O
null
null
N-cyclopropyl-N-({2,6-diethyl-4-[1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]phenyl}methyl)-3-(difluoromethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C10H13N3.HNO3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;2-1(3)4/h1-4H,5-7H2,(H3,11,12);(H,2,3,4)
ACBZMOBUBCZHLX-UHFFFAOYSA-N
C1CN(CC2=CC=CC=C21)C(=N)N.[N+](=O)(O)[O-]
C10H14N4O3
C1CN(CC2=CC=CC=C21)C(=N)N.[N+](=O)(O)[O-]
3,4-dihydro-1H-isoquinoline-2-carboximidamide;nitric acid
1,2,3,4-tetrahydroisoquinoline-2-carboximidamide; nitric acid
null
null
null
InChI=1S/C28H26F3N7O3/c1-4-23(39)37-10-6-7-17(14-37)18-11-34-38(15-18)16(2)26(40)36-27-33-13-21(28(29,30)31)24(35-27)20-12-32-25-19(20)8-5-9-22(25)41-3/h4-5,7-9,11-13,15-16,32H,1,6,10,14H2,2-3H3,(H,33,35,36,40)/t16-/m0/s1
ACCDFZZCZUGVGO-INIZCTEOSA-N
COC1=C2NC=C(C2=CC=C1)C1=NC(NC(=O)[C@H](C)N2C=C(C=N2)C2=CCCN(C2)C(=O)C=C)=NC=C1C(F)(F)F
C28H26F3N7O3
COC1=C2NC=C(C2=CC=C1)C1=NC(NC(=O)C(C)N2C=C(C=N2)C2=CCCN(C2)C(=O)C=C)=NC=C1C(F)(F)F
null
(2S)-N-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-{4-[1-(prop-2-enoyl)-1,2,5,6-tetrahydropyridin-3-yl]-1H-pyrazol-1-yl}propanamide
null
null
null
InChI=1S/C18H20N4O2/c1-3-8-20-10-16(24)22-11-21(13-4-6-14(23)7-5-13)18-17(22)15(20)9-12(2)19-18/h4-7,9,23H,3,8,10-11H2,1-2H3
ACCGCARJISFMHM-UHFFFAOYSA-N
CCCN1CC(=O)N2CN(C3=NC(C)=CC1=C23)C1=CC=C(O)C=C1
C18H20N4O2
null
null
3-(4-hydroxyphenyl)-6-methyl-9-propyl-1,3,5,9-tetraazatricyclo[6.3.1.0⁴,¹²]dodeca-4,6,8(12)-trien-11-one
null
null
null
InChI=1S/C14H18N2O8/c1-5(17)11(13(21)22)15-7-3-10(20)8(4-9(7)19)16-12(6(2)18)14(23)24/h3-6,11-12,15-18H,1-2H3,(H,21,22)(H,23,24)/t5-,6-,11+,12+/m0/s1
ACCHLEAQOCFWFL-KUGABMNMSA-N
C[C@@H]([C@H](C(=O)O)NC1=CC(=O)C(=CC1=O)N[C@H]([C@H](C)O)C(=O)O)O
C14H18N2O8
CC(C(C(=O)O)NC1=CC(=O)C(=CC1=O)NC(C(C)O)C(=O)O)O
(2R,3S)-2-[[4-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-hydroxybutanoic acid
(2R,3S)-2-[(4-{[(1R,2S)-1-carboxy-2-hydroxypropyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-hydroxybutanoic acid
{"alternativeParents":["CHEMONTID:0002494","CHEMONTID:0000266","CHEMONTID:0001713","CHEMONTID:0000346","CHEMONTID:0003890","CHEMONTID:0001661","CHEMONTID:0000470","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004145","intermediateNodes":["CHEMONTID:0000347",...
null
null
InChI=1S/C31H42ClFN4O5/c1-18(2)27-31(41)37(5)28(20(4)38)30(40)36-25(16-21-7-6-8-23(32)15-21)29(39)35-19(3)9-10-22-17-24(33)11-12-26(22)42-14-13-34-27/h6-8,11-12,15,17-20,25,27-28,34,38H,9-10,13-14,16H2,1-5H3,(H,35,39)(H,36,40)/t19-,20-,25-,27+,28+/m1/s1
ACCJWEOCZXCBSZ-OBZRTLFXSA-N
[H][C@@]1([C@@H](C)O)N(C)C(=O)[C@@H](NCCOC2=CC=C(F)C=C2CC[C@@H](C)NC(=O)[C@@H](CC2=CC(Cl)=CC=C2)NC1=O)C(C)C
C31H42ClFN4O5
[H]C1(C(C)O)N(C)C(=O)C(NCCOC2=CC=C(F)C=C2CCC(C)NC(=O)C(CC2=CC(Cl)=CC=C2)NC1=O)C(C)C
null
(5S,8S,11R,14R)-11-[(3-chlorophenyl)methyl]-18-fluoro-8-[(1R)-1-hydroxyethyl]-7,14-dimethyl-5-(propan-2-yl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-2H-1,4,7,10,13-benzoxatetrazacyclooctadecine-6,9,12-trione
null
null
null
InChI=1S/C15H9F3N4OS/c16-14(9-1-2-13-12(5-9)23-15(17,18)24-13)10-3-4-19-6-11(10)22-8-20-7-21-22/h1-8,14H
ACCKSTUDSZEPOH-UHFFFAOYSA-N
FC(C1=CC=C2SC(F)(F)OC2=C1)C1=CC=NC=C1N1C=NC=N1
C15H9F3N4OS
null
null
4-[(2,2-difluoro-2H-1,3-benzoxathiol-6-yl)(fluoro)methyl]-3-(1H-1,2,4-triazol-1-yl)pyridine
null
null
null
InChI=1S/C28H26F2N8O3S/c1-41-14-22-25-23(38(36-22)18-7-5-6-16(10-18)27-33-28(31)35-34-27)13-37(15-32-25)26-20(29)11-17(12-21(26)30)19-8-3-4-9-24(19)42(2,39)40/h3-12,32H,13-15H2,1-2H3,(H3,31,33,34,35)
ACCLWDJGAOTCNZ-UHFFFAOYSA-N
COCC1=NN(C2=C1NCN(C2)C1=C(F)C=C(C=C1F)C1=C(C=CC=C1)[S](C)(=O)=O)C1=CC(=CC=C1)C1=NN=C(N)N1
C28H26F2N8O3S
null
null
5-[3-(6-{3,5-difluoro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-3-(methoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl)phenyl]-4H-1,2,4-triazol-3-amine
null
null
null
InChI=1S/C21H19N3O3/c1-5-10-27-23-19(18-20(25)14(3)22-24(4)21(18)26)17-12-13(2)11-15-8-6-7-9-16(15)17/h1,6-9,11-12,25H,10H2,2-4H3/b23-19+
ACCMVWHTGITFSQ-FCDQGJHFSA-N
CN1N=C(C)C(O)=C(\C(=N\OCC#C)C2=CC(C)=CC3=C2C=CC=C3)C1=O
C21H19N3O3
null
null
5-hydroxy-2,6-dimethyl-4-[(1E)-(3-methylnaphthalen-1-yl)[(prop-2-yn-1-yloxy)imino]methyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C22H20F4N8O3/c23-19-9-15(10-20(34(19)35)28-6-2-8-37-33-14-27-13-30-33)18-5-7-29-21(32-18)31-16-3-1-4-17(11-16)36-12-22(24,25)26/h1,3-5,7,9-11,13-14,28H,2,6,8,12H2,(H,29,31,32)
ACCUERWEIOJVJW-UHFFFAOYSA-N
FC1=[N](=O)C(NCCCON2C=NC=N2)=CC(=C1)C1=NC(NC2=CC(OCC(F)(F)F)=CC=C2)=NC=C1
C22H20F4N8O3
null
null
2-fluoro-6-{[3-(1H-1,2,4-triazol-1-yloxy)propyl]amino}-4-(2-{[3-(2,2,2-trifluoroethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C22H26N2O5/c1-5-18(22(25)26-4)19-9-7-6-8-17(19)12-27-21(16-10-11-16)24-28-13-20-14(2)23-29-15(20)3/h5-9,16H,10-13H2,1-4H3/b18-5+,24-21+
ACCWOOAPRBTXGH-SUHSIFDASA-N
COC(=O)C(=C\C)\C1=C(CO\C(=N\OCC2=C(C)ON=C2C)C2CC2)C=CC=C1
C22H26N2O5
null
null
methyl (2E)-2-(2-{[(1E)-cyclopropyl({[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]imino})methoxy]methyl}phenyl)but-2-enoate
null
null
null
InChI=1S/C26H29N9O2/c1-16(2)31-21-10-23(35-24-19(13-30-35)9-17(11-27)12-29-24)28-14-22(21)34-15-20(32-33-34)7-8-26(3,4)37-25(36)18-5-6-18/h9-10,12-16,18H,5-8H2,1-4H3,(H,28,31)
ACCYPTJWYUDZSB-UHFFFAOYSA-N
CC(C)NC1=C(C=NC(=C1)N1N=CC2=CC(=CN=C12)C#N)N1C=C(CCC(C)(C)OC(=O)C2CC2)N=N1
C26H29N9O2
CC(C)NC1=C(C=NC(=C1)N1N=CC2=CC(=CN=C12)C#N)N1C=C(CCC(C)(C)OC(=O)C2CC2)N=N1
[4-[1-[6-(5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(propan-2-ylamino)pyridin-3-yl]triazol-4-yl]-2-methylbutan-2-yl] cyclopropanecarboxylate
4-[1-(6-{5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl}-4-[(propan-2-yl)amino]pyridin-3-yl)-1H-1,2,3-triazol-4-yl]-2-methylbutan-2-yl cyclopropanecarboxylate
null
{"wo":1}
null
InChI=1S/C26H35N3O4S/c1-6-34(31,32)28-19-8-10-25(33-24-9-7-17(4)13-21(24)16(2)3)23(15-19)22-14-18(5)29(30)26-20(22)11-12-27-26/h8,10-12,14-17,21,24,27-28H,6-7,9,13H2,1-5H3
ACDBHXUBVANYMO-UHFFFAOYSA-N
CC[S](=O)(=O)NC1=CC(=C(OC2CCC(C)CC2C(C)C)C=C1)C1=C2C=CNC2=[N](=O)C(C)=C1
C26H35N3O4S
null
null
N-(3-{2-methyl-1-oxo-7H-1λ⁵-pyrrolo[2,3-b]pyridin-4-yl}-4-{[4-methyl-2-(propan-2-yl)cyclohexyl]oxy}phenyl)ethane-1-sulfonamide
null
null
null
InChI=1S/C21H20BrN3O4/c1-13-20(25(27)28)8-16(11-24-13)19(10-23)18(15-4-6-17(22)7-5-15)9-21(26)29-12-14-2-3-14/h4-8,11,14,18-19H,2-3,9,12H2,1H3/t18-,19-/m1/s1
ACDFKPBCIRTKMG-RTBURBONSA-N
CC1=NC=C(C=C1[N](=O)=O)[C@@H](C#N)[C@H](CC(=O)OCC1CC1)C1=CC=C(Br)C=C1
C21H20BrN3O4
null
null
cyclopropylmethyl (3S,4S)-3-(4-bromophenyl)-4-cyano-4-(6-methyl-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C17H15NO3/c1-21-13-8-7-11-9-15(16(19)14(11)10-13)17(20)18-12-5-3-2-4-6-12/h2-8,10,15H,9H2,1H3,(H,18,20)
ACDLJAMACZDZMN-UHFFFAOYSA-N
COC1=CC2=C(CC(C2=O)C(=O)NC3=CC=CC=C3)C=C1
C17H15NO3
COC1=CC2=C(CC(C2=O)C(=O)NC3=CC=CC=C3)C=C1
5-methoxy-3-oxo-N-phenyl-1,2-dihydroindene-2-carboxamide
6-methoxy-1-oxo-N-phenyl-2,3-dihydro-1H-indene-2-carboxamide
null
null
null
InChI=1S/C22H24N2O/c1-14(2)17-10-6-11-18(15(3)4)20(17)22(25)24-19-12-5-8-16-9-7-13-23-21(16)19/h5-15H,1-4H3,(H,24,25)
ACDRPIALGYSZJT-UHFFFAOYSA-N
CC(C)C1=C(C(=CC=C1)C(C)C)C(=O)NC2=CC=CC3=C2N=CC=C3
C22H24N2O
CC(C)C1=C(C(=CC=C1)C(C)C)C(=O)NC2=CC=CC3=C2N=CC=C3
2,6-di(propan-2-yl)-N-quinolin-8-ylbenzamide
2,6-bis(propan-2-yl)-N-(quinolin-8-yl)benzamide
null
null
null
InChI=1S/C63H42N2/c1-63(2)55-35-44(26-30-51(55)52-33-29-49(38-56(52)63)64(47-18-4-3-5-19-47)57-21-11-15-40-13-8-9-20-50(40)57)45-27-31-53-58(36-45)65(48-28-24-39-12-6-7-14-43(39)34-48)59-37-46-23-22-41-16-10-17-42-25-32-54(62(53)59)61(46)60(41)42/h3-38H,1-2H3
ACDVHHIFJCYLMT-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)C1=CC=C2C(=C1)N(C1=C2C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1)C1=CC2=C(C=CC=C2)C=C1)N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
C63H42N2
CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)C1=CC=C2C(=C1)N(C1=C2C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1)C1=CC2=C(C=CC=C2)C=C1)N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
null
9,9-dimethyl-N-(naphthalen-1-yl)-7-[9-(naphthalen-2-yl)-9-azahexacyclo[13.6.2.0²,¹⁰.0³,⁸.0¹²,²².0¹⁹,²³]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-6-yl]-N-phenyl-9H-fluoren-2-amine
{"alternativeParents":["CHEMONTID:0002457","CHEMONTID:0000025","CHEMONTID:0000020","CHEMONTID:0000210","CHEMONTID:0000023","CHEMONTID:0002497","CHEMONTID:0000284","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001851","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C16H25ClN4O2/c1-6-7-8-9-11-18-19-15(21(11)16(3,4)5)20-13(22)10(2)12(17)14(20)23/h14,23H,6-9H2,1-5H3
ACDVNZUEPLCFBA-UHFFFAOYSA-N
CCCCCC1=NN=C(N2C(O)C(Cl)=C(C)C2=O)N1C(C)(C)C
C16H25ClN4O2
null
null
1-(4-tert-butyl-5-pentyl-4H-1,2,4-triazol-3-yl)-4-chloro-5-hydroxy-3-methyl-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C86H148N22O21/c1-19-49(16)67(106-76(120)59(39-45(8)9)101-80(124)65(47(12)13)104-69(113)50(17)94-82(126)68(51(18)110)107-71(115)54(29-24-34-93-86(90)91)95-78(122)64(87)46(10)11)81(125)102-57(37-43(4)5)73(117)98-56(36-42(2)3)72(116)99-58(38-44(6)7)75(119)105-66(48(14)15)79(123)96-53(28-23-33-92-85(88)89)70(114)1...
ACDWADHIDRBWQO-DSHZYMSVSA-N
CC[C@H](C)[C@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(N)=N)N=C(O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CCCNC(N)=N)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C...
C86H148N22O21
CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)N
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylp...
null
{"alternativeparents":["CHEMONTID:0000348","CHEMONTID:0004321","CHEMONTID:0004330","CHEMONTID:0004329","CHEMONTID:0004310","CHEMONTID:0004322","CHEMONTID:0004148","CHEMONTID:0004316","CHEMONTID:0002309","CHEMONTID:0004314","CHEMONTID:0000188","CHEMONTID:0002416","CHEMONTID:0003023","CHEMONTID:0000346","CHEMONTID:000109...
null
null
InChI=1S/C12H17ClO4/c1-11(2)14-7-5-6(13)8-10(9(7)16-11)17-12(3,4)15-8/h5,7-10H,1-4H3/t7-,8-,9-,10-/m1/s1
ACEAURHAMYLJIH-ZYUZMQFOSA-N
CC1(O[C@@H]2C=C([C@@H]3[C@H]([C@@H]2O1)OC(O3)(C)C)Cl)C
C12H17ClO4
CC1(OC2C=C(C3C(C2O1)OC(O3)(C)C)Cl)C
(3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
(1R,2S,6S,9R)-7-chloro-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.0²,⁶]dodec-7-ene
{"alternativeParents":["CHEMONTID:0001316","CHEMONTID:0002863","CHEMONTID:0004140","CHEMONTID:0003905","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","subclass...
null
null
InChI=1S/C35H50N10O10S2/c36-35(37)38-11-4-3-8-22(41-27(46)10-13-56)30(50)40-17-28(47)42-23(15-29(48)49)31(51)43-24(14-19-16-39-21-7-2-1-6-20(19)21)33(53)45-12-5-9-26(45)32(52)44-25(18-57)34(54)55/h1-2,6-7,16,22-26,39,56-57H,3-5,8-15,17-18H2,(H,40,50)(H,41,46)(H,42,47)(H,43,51)(H,44,52)(H,48,49)(H,54,55)(H4,36,37,38)/t2...
ACEHNWRDQODMBD-LROMGURASA-N
NC(=N)NCCCC[C@H](NC(=O)CCS)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O
C35H50N10O10S2
null
null
(3S)-3-{2-[(2S)-6-carbamimidamido-2-(3-sulfanylpropanamido)hexanamido]acetamido}-3-{[(2S)-1-[(2S)-2-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C21H20ClFN4O3/c1-12(28)9-25-20(29)17-10-24-6-5-19(17)26-14-8-16(21(30)27(2)11-14)15-7-13(22)3-4-18(15)23/h3-8,10-12,28H,9H2,1-2H3,(H,24,26)(H,25,29)/t12-/m0/s1
ACEINFXVSRXKOG-LBPRGKRZSA-N
C[C@@H](CNC(=O)C1=C(C=CN=C1)NC2=CN(C(=O)C(=C2)C3=C(C=CC(=C3)Cl)F)C)O
C21H20ClFN4O3
CC(CNC(=O)C1=C(C=CN=C1)NC2=CN(C(=O)C(=C2)C3=C(C=CC(=C3)Cl)F)C)O
4-[[5-(5-chloro-2-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
4-{[5-(5-chloro-2-fluorophenyl)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl]amino}-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
null
null
null
InChI=1S/C21H18N2O2S2/c1-15-18(22-20(26)24-16-9-4-2-5-10-16)13-8-14-19(15)23-21(27)25-17-11-6-3-7-12-17/h2-14H,1H3,(H,22,26)(H,23,27)
ACENKKPLPBQYHR-UHFFFAOYSA-N
CC1=C(NC(=S)OC2=CC=CC=C2)C=CC=C1NC(=S)OC1=CC=CC=C1
C21H18N2O2S2
CC1=C(NC(=S)OC2=CC=CC=C2)C=CC=C1NC(=S)OC1=CC=CC=C1
null
N-{2-methyl-3-[(phenoxymethanethioyl)amino]phenyl}-1-phenoxymethanethioamide
null
null
null
InChI=1S/C14H20NO3P/c1-4-11-15-13-8-6-5-7-12(13)9-10-14(15)19(16,17-2)18-3/h4-8,14H,1,9-11H2,2-3H3
ACEOLVQFSHPQBN-UHFFFAOYSA-N
CO[P](=O)(OC)C1CCC2=CC=CC=C2N1CC=C
C14H20NO3P
null
null
dimethyl [1-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinolin-2-yl]phosphonate
null
null
null
InChI=1S/C31H34Cl2F3N5O9S2/c1-29(2,3)49-27(44)38-20(14-21(42)47-15-16-10-8-7-9-11-16)26(43)48-30(4,5)50-28(45)39-24-23(52(6)46)25(51-37)40-41(24)22-18(32)12-17(13-19(22)33)31(34,35)36/h7-13,20H,14-15,37H2,1-6H3,(H,38,44)(H,39,45)/t20-,52?/m0/s1
ACEPDXWBXWMJMV-MCMOCTTMSA-N
C[S](=O)C1=C(NC(=O)OC(C)(C)OC(=O)[C@H](CC(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C)N(N=C1SN)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C31H34Cl2F3N5O9S2
null
null
1-[2-({[3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methanesulfinyl-1H-pyrazol-5-yl]carbamoyl}oxy)propan-2-yl] 4-benzyl (2S)-2-{[(tert-butoxy)carbonyl]amino}butanedioate
null
null
null
InChI=1S/C25H19NO4/c1-15-7-9-16(10-8-15)17-11-12-20-21(13-17)25(26(30-2)24(20)29)14-22(27)18-5-3-4-6-19(18)23(25)28/h3-13H,14H2,1-2H3
ACEXSJNJFIIQCA-UHFFFAOYSA-N
CON1C(=O)C2=CC=C(C=C2C11CC(=O)C2=CC=CC=C2C1=O)C1=CC=C(C)C=C1
C25H19NO4
null
null
2-methoxy-6-(4-methylphenyl)-2,3,3',4'-tetrahydro-1'H-spiro[isoindole-1,2'-naphthalene]-1',3,4'-trione
null
null
null
InChI=1S/C19H18BrN3O.F6P.Mo.2O/c20-16-7-8-19(24)15(11-16)12-23(13-17-5-1-3-9-21-17)14-18-6-2-4-10-22-18;1-7(2,3,4,5)6;;;/h1-11,24H,12-14H2;;;;/q;-1;+2;;/p-1
ACFFDVSWPGMLQH-UHFFFAOYSA-M
[F-][P+5]([F-])([F-])([F-])([F-])[F-].BrC1=CC=C2[O-][Mo++]34(=O)(=O)[N]5=CC=CC=C5C[N]3(CC3=CC=CC=[N]43)CC2=C1
C19H17BrF6MoN3O3P
null
null
null
null
null
null
InChI=1S/C31H37N3Si2.C12H10N2.C5H5N.Ti/c1-34(26-24-32-35(2,28-16-8-4-9-17-28)29-18-10-5-11-19-29)27-25-33-36(3,30-20-12-6-13-21-30)31-22-14-7-15-23-31;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-6-5-3-1;/h4-23H,24-27H2,1-3H3;1-10H;1-5H;/q2*-2;;+4
ACFKQJJHEJKDJV-UHFFFAOYSA-N
C[N]12CC[N-]([Si](C)(C3=CC=CC=C3)C3=CC=CC=C3)[Ti+4]1(=[N--]N(C1=CC=CC=C1)C1=CC=CC=C1)([N-](CC2)[Si](C)(C1=CC=CC=C1)C1=CC=CC=C1)[N]1=CC=CC=C1 |c:9,11,16,18,27,29,34,36,47,49,54,56,61,63,t:7,14,25,32,45,52,59,(8.76,12.31,;8.76,10.89,;10.17,11.7,;11.57,10.89,;11.57,9.27,;12.91,8.5,;14.24,7.73,;14.13,9.21,;14.13,10.75,;15....
C48H52N6Si2Ti
C[N]12CC[N-]([Si](C)(C3=CC=CC=C3)C3=CC=CC=C3)[Ti+4]1(=[N--]N(C1=CC=CC=C1)C1=CC=CC=C1)([N-](CC2)[Si](C)(C1=CC=CC=C1)C1=CC=CC=C1)[N]1=CC=CC=C1
null
null
null
null
null
InChI=1S/C17H13F8NO2S/c1-3-27-12-7-26-8-13(29-2)14(12)15(19,20)9-4-5-11(10(18)6-9)28-17(24,25)16(21,22)23/h4-8H,3H2,1-2H3
ACFQWASEHPPGEB-UHFFFAOYSA-N
CCOC1=CN=CC(SC)=C1C(F)(F)C1=CC(F)=C(OC(F)(F)C(F)(F)F)C=C1
C17H13F8NO2S
null
null
4-{difluoro[3-fluoro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl}-3-ethoxy-5-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C35H56N2O9/c1-8-28(40)25(5)33-29(43-33)20-22(2)10-9-11-23(3)32-24(4)12-13-30(44-34(42)37-18-16-36-17-19-37)35(7,46-26(6)38)15-14-27(39)21-31(41)45-32/h9-13,22,24-25,27-30,32-33,36,39-40H,8,14-21H2,1-7H3/b10-9+,13-12+,23-11+/t22-,24+,25-,27-,28+,29-,30+,32-,33-,35-/m1/s1
ACFZVBPGBAGXOH-WQGXDMPJSA-N
CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)C[C@H](C)/C=C/C=C(\C)/[C@@H]2[C@H](/C=C/[C@@H]([C@](CC[C@H](CC(=O)O2)O)(C)OC(=O)C)OC(=O)N3CCNCC3)C)O
C35H56N2O9
CCC(C(C)C1C(O1)CC(C)C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)OC(=O)C)OC(=O)N3CCNCC3)C)O
[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
(2S,3S,4E,6S,7R,10R)-7-(acetyloxy)-10-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl piperazine-1-carboxylate
null
null
null
InChI=1S/C17H18N2O/c1-12-9-10-15-14(11-12)16(13-7-5-4-6-8-13)19(20)17(2,3)18-15/h4-11,18H,1-3H3
ACGDMLZCCFTHAJ-UHFFFAOYSA-N
CC1=CC=C2NC(C)(C)[N](=O)=C(C3=CC=CC=C3)C2=C1
C17H18N2O
null
null
2,2,6-trimethyl-4-phenyl-1,2-dihydro-3λ⁵-quinazolin-3-one
{"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0002279","CHEMONTID:0002397","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000485","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"gb":1,"us":3}
null
InChI=1S/C38H34O2/c1-3-27-10-14-30(15-11-27)31-18-21-35(22-19-31)38(39,26-29-8-6-5-7-9-29)37-25-34-24-33(20-23-36(34)40-37)32-16-12-28(4-2)13-17-32/h5-25,39H,3-4,26H2,1-2H3
ACGLGFXIUGKDRW-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C1=CC=C(C=C1)C(O)(CC1=CC=CC=C1)C1=CC2=CC(=CC=C2O1)C1=CC=C(CC)C=C1
C38H34O2
CCc1ccc(-c2ccc(C(O)(Cc3ccccc3)c3cc4cc(-c5ccc(CC)cc5)ccc4o3)cc2)cc1
1-[5-(4-ethylphenyl)-1-benzofuran-2-yl]-1-[4-(4-ethylphenyl)phenyl]-2-phenylethanol
1-{4'-ethyl-[1,1'-biphenyl]-4-yl}-1-[5-(4-ethylphenyl)-1-benzofuran-2-yl]-2-phenylethan-1-ol
{"alternativeParents":["CHEMONTID:0002584","CHEMONTID:0000253","CHEMONTID:0000041","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0002651","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C25H36N6O2.C2HF3O2/c1-4-8-21-29-22-23(31(21)16-17(2)3)19-10-9-18(15-20(19)28-24(22)26)33-14-7-11-27-25(32)30-12-5-6-13-30;3-2(4,5)1(6)7/h9-10,15,17H,4-8,11-14,16H2,1-3H3,(H2,26,28)(H,27,32);(H,6,7)
ACGMFBNTDPJBCZ-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CCCC1=NC2=C(N1CC(C)C)C1=CC=C(OCCCNC(=O)N3CCCC3)C=C1N=C2N
C27H37F3N6O4
null
null
N-(3-{[4-amino-1-(2-methylpropyl)-2-propyl-1H-imidazo[4,5-c]quinolin-7-yl]oxy}propyl)pyrrolidine-1-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C24H24Cl2F3NS2/c25-19-9-12-22(21(26)16-19)31-15-13-23(32-14-3-6-17-4-1-2-5-17)30-20-10-7-18(8-11-20)24(27,28)29/h7-13,15-17H,1-6,14H2/b15-13-,30-23?
ACGNHMRGAIUZNX-MNIJNBHSSA-N
FC(F)(F)C1=CC=C(C=C1)N=C(SCCCC1CCCC1)\C=C/SC1=C(Cl)C=C(Cl)C=C1
C24H24Cl2F3NS2
null
null
(2Z)-1-[(3-cyclopentylpropyl)sulfanyl]-3-[(2,4-dichlorophenyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C43H52N4O6/c1-7-32-22-30(23-33(8-2)38(32)46-42(50)44-36(40(48)52-5)26-28-17-13-11-14-18-28)21-31-24-34(9-3)39(35(10-4)25-31)47-43(51)45-37(41(49)53-6)27-29-19-15-12-16-20-29/h11-20,22-25,36-37H,7-10,21,26-27H2,1-6H3,(H2,44,46,50)(H2,45,47,51)/t36-,37-/m0/s1
ACGOHCZTGUFKGR-BCRBLDSWSA-N
CCC1=CC(CC2=CC(CC)=C(NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC)C(CC)=C2)=CC(CC)=C1NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
C43H52N4O6
null
null
methyl (2S)-2-{[(4-{[3,5-diethyl-4-({[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}amino)phenyl]methyl}-2,6-diethylphenyl)carbamoyl]amino}-3-phenylpropanoate
null
null
null
InChI=1S/C22H18F7N7O2S/c1-10-7-16(13(22(27,28)29)8-15(10)35-19(18(25)26)30-20(31-35)39-3)38-9-12-11(17(23)24)5-4-6-14(12)36-21(37)34(2)32-33-36/h4-8,17-18H,9H2,1-3H3
ACGPLDZGWZWNKU-UHFFFAOYSA-N
CSC1=NN(C(=N1)C(F)F)C1=CC(=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C22H18F7N7O2S
null
null
1-[3-(difluoromethyl)-2-({4-[5-(difluoromethyl)-3-(methylsulfanyl)-1H-1,2,4-triazol-1-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H15N3/c1-6-9(5-11)8(7-2-3-7)4-10(12)13-6/h4,7H,2-3,5,11H2,1H3,(H2,12,13)
ACGRAHAGFHXXTN-UHFFFAOYSA-N
CC1=C(C(=CC(=N1)N)C2CC2)CN
C10H15N3
CC1=C(C(=CC(=N1)N)C2CC2)CN
5-(aminomethyl)-4-cyclopropyl-6-methylpyridin-2-amine
5-(aminomethyl)-4-cyclopropyl-6-methylpyridin-2-amine
null
{"us":1,"wo":1}
null
InChI=1S/C22H15N5O3/c1-13-10-24-7-6-19(13)27-21(16-5-3-4-15(8-16)9-23)25-11-18(22(27)29)20(28)17-12-26-30-14(17)2/h3-8,10-12H,1-2H3
ACGWVZNLFWDTEA-UHFFFAOYSA-N
CC1=C(C=NO1)C(=O)C1=CN=C(N(C1=O)C1=CC=NC=C1C)C1=CC(=CC=C1)C#N
C22H15N5O3
null
null
3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1-(3-methylpyridin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]benzonitrile
null
null
null