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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/C18H15F5N6O4S/c1-3-34(31,32)15-13(25-12-5-4-9(7-28(12)15)18(21,22)23)10-6-24-16-26-17(33-8-11(19)20)27(2)29(16)14(10)30/h4-7,11H,3,8H2,1-2H3
AULALGLHDKBTHF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)(F)F)C1=CN=C2N=C(OCC(F)F)N(C)N2C1=O
C18H15F5N6O4S
null
null
2-(2,2-difluoroethoxy)-6-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1-methyl-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
null
null
null
InChI=1S/C14H13ClN2O2/c1-2-7-16-13(18)11-9(15)5-6-10-12(11)17-14(19-10)8-3-4-8/h2,5-6,8H,1,3-4,7H2,(H,16,18)
AULASTVOYONHAF-UHFFFAOYSA-N
ClC1=CC=C2OC(=NC2=C1C(=O)NCC=C)C1CC1
C14H13ClN2O2
null
null
5-chloro-2-cyclopropyl-N-(prop-2-en-1-yl)-1,3-benzoxazole-4-carboxamide
null
null
null
InChI=1S/C15H13F3O3/c1-20-14-6-5-10(7-13(14)15(16,17)18)9-21-12-4-2-3-11(19)8-12/h2-8,19H,9H2,1H3
AULJLAUMBJJOEO-UHFFFAOYSA-N
COC1=C(C=C(C=C1)COC2=CC=CC(=C2)O)C(F)(F)F
C15H13F3O3
COC1=C(C=C(C=C1)COC2=CC=CC(=C2)O)C(F)(F)F
3-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenol
3-{[4-methoxy-3-(trifluoromethyl)phenyl]methoxy}phenol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Trifluoromethylbenzene","Anisole","Phenol ether","Methoxybenzene","Phenoxy c...
{"tw":1,"in":1,"jp":2,"wo":1,"cn":2,"ep":1,"ca":2,"us":1}
null
InChI=1S/C25H23ClFN5O6S/c1-12-10-28-31(3)24(12)39(36,37)32-7-6-15-19(11-32)38-23-16(8-14(27)9-17(23)22(15)33)13(2)29-18-4-5-20(26)30-21(18)25(34)35/h4-5,8-10,13,29H,6-7,11H2,1-3H3,(H,34,35)/t13-/m1/s1
AULNTHQDSKSUAT-CYBMUJFWSA-N
C[C@@H](NC1=C(N=C(Cl)C=C1)C(O)=O)C1=C2OC3=C(CCN(C3)[S](=O)(=O)C3=C(C)C=NN3C)C(=O)C2=CC(F)=C1
C25H23ClFN5O6S
CC(NC1=C(N=C(Cl)C=C1)C(O)=O)C1=C2OC3=C(CCN(C3)S(=O)(=O)C3=C(C)C=NN3C)C(=O)C2=CC(F)=C1
null
6-chloro-3-{[(1R)-1-{2-[(1,4-dimethyl-1H-pyrazol-5-yl)sulfonyl]-7-fluoro-5-oxo-1H,2H,3H,4H,5H-chromeno[2,3-c]pyridin-9-yl}ethyl]amino}pyridine-2-carboxylic acid
null
null
null
InChI=1S/C19H20F3N3O4/c1-18(2,11-28-4)29-9-5-6-14-12(7-8-15(24-14)19(20,21)22)16(26)13-10-23-25(3)17(13)27/h7-8,10,27H,9,11H2,1-4H3
AULOGUCPPTZSGR-UHFFFAOYSA-N
COCC(C)(C)OCC#CC1=C(C=CC(=N1)C(F)(F)F)C(=O)C1=C(O)N(C)N=C1
C19H20F3N3O4
null
null
4-(2-{3-[(1-methoxy-2-methylpropan-2-yl)oxy]prop-1-yn-1-yl}-6-(trifluoromethyl)pyridine-3-carbonyl)-1-methyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C35H52N6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-32(42)38-34-33(37-28-20-22-29(23-21-28)40(5-2)6-3)35(43)41(39-34)30-24-26-31(27-25-30)46(36,44)45/h20-27H,4-19H2,1-3H3,(H2,36,44,45)(H,38,39,42)/b37-33-
AULOJMTZMWRXTK-FJSCPDHXSA-N
CCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)\C1=N/C1=CC=C(C=C1)N(CC)CC)C1=CC=C(C=C1)[S](N)(=O)=O
C35H52N6O4S
CCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1=NC1=CC=C(C=C1)N(CC)CC)C1=CC=C(C=C1)S(N)(=O)=O
null
N-[(4Z)-4-{[4-(diethylamino)phenyl]imino}-5-oxo-1-(4-sulfamoylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]hexadecanamide
null
null
null
InChI=1S/C44H71N13O16/c1-21(2)34(41(70)54-29(18-33(63)64)40(69)55-30(43(72)73)16-23-10-12-24(59)13-11-23)57-42(71)35(22(3)4)56-39(68)26(8-5-6-14-45)51-31(60)19-50-37(66)28(17-32(61)62)53-38(67)27(9-7-15-49-44(47)48)52-36(65)25(46)20-58/h10-13,21-22,25-30,34-35,58-59H,5-9,14-20,45-46H2,1-4H3,(H,50,66)(H,51,60)(H,52,65)(...
AULPZAQMUWETNF-PSFGPJFWSA-N
CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C44H71N13O16
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]acetamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C16H21N5O2S/c1-5-14(24-4)15(20-23-3)16(22)18-13-10-21(19-11(13)2)12-7-6-8-17-9-12/h6-10,14H,5H2,1-4H3,(H,18,22)
AULTXPLSCAJQSK-UHFFFAOYSA-N
CCC(SC)C(=NOC)C(=O)NC1=CN(N=C1C)C1=CN=CC=C1
C16H21N5O2S
null
null
2-(methoxyimino)-N-[3-methyl-1-(pyridin-3-yl)-1H-pyrazol-4-yl]-3-(methylsulfanyl)pentanamide
null
null
null
InChI=1S/C21H16ClF3N8O2/c1-11-7-17(15(21(23,24)25)8-13(11)18-27-19(22)31(2)28-18)35-10-14-12(9-26)5-4-6-16(14)33-20(34)32(3)29-30-33/h4-8H,10H2,1-3H3
AULVFMRTPXYOSC-UHFFFAOYSA-N
CN1N=C(N=C1Cl)C1=CC(=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C21H16ClF3N8O2
null
null
2-{[4-(5-chloro-1-methyl-1H-1,2,4-triazol-3-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C11H19NO2/c1-2-9-14-11(13)10-12-7-5-3-4-6-8-12/h2H,1,3-10H2
AULWIOKOWQMABW-UHFFFAOYSA-N
C=CCOC(=O)CN1CCCCCC1
C11H19NO2
null
null
prop-2-en-1-yl 2-(azepan-1-yl)acetate
null
null
null
InChI=1S/2C17H18NO2.2C3H5ClO2.2Pd/c2*1-3-19-16-9-5-14(6-10-16)13-18-15-7-11-17(12-8-15)20-4-2;2*1-2(4)3(5)6;;/h2*5,7-13H,3-4H2,1-2H3;2*2H,1H3,(H,5,6);;/q2*-1;;;2*+2/p-2
AUMGUUARWFGPJM-UHFFFAOYSA-L
CCOC1=CC=C(C=C1)[N]1=CC2=CC=C(OCC)C=[C-]2[Pd++]11[O-]\C(=[O]/[Pd++]2([O-]\C(=[O]/1)C(C)Cl)[C-]1=CC(OCC)=CC=C1C=[N]2C1=CC=C(OCC)C=C1)C(C)Cl
C40H44Cl2N2O8Pd2
null
null
null
null
null
null
InChI=1S/C21H18ClN3O2/c1-5-13-12(4)9-14-15(7-11(3)8-16(14)22)18(13)19-20(26)17(10-23)24-25(6-2)21(19)27/h1,7-8,12,26H,6,9H2,2-4H3
AUMGVXVDKNXEQE-UHFFFAOYSA-N
CCN1N=C(C#N)C(O)=C(C1=O)C1=C(C#C)C(C)CC2=C(Cl)C=C(C)C=C12
C21H18ClN3O2
null
null
5-(5-chloro-2-ethynyl-3,7-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C23H25N3O3/c1-15(27)17-11-12-19-18(14-17)21(23(29)25-19)22(16-8-5-4-6-9-16)24-13-7-10-20(28)26(2)3/h4-6,8-9,11-12,14,24H,7,10,13H2,1-3H3,(H,25,29)
AUMIIQLZEZACFE-UHFFFAOYSA-N
CN(C)C(=O)CCCNC(=C1C(=O)NC2=CC=C(C=C12)C(C)=O)C1=CC=CC=C1
C23H25N3O3
null
null
4-{[(5-acetyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)(phenyl)methyl]amino}-N,N-dimethylbutanamide
null
null
null
InChI=1S/C22H34O6Si/c1-12(2)29(13(3)4,14(5)6)28-21-19-16(23)18-17(24)20(21)27-22(25-18,26-19)15-10-8-7-9-11-15/h7-14,16-21,23-24H,1-6H3/t16-,17+,18?,19+,20-,21+,22?
AUMKPYHJTKQKAW-NASNFQNTSA-N
[H][C@@]12OC3(OC([C@H](O)[C@@]([H])(O3)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2O)C1=CC=CC=C1
C22H34O6Si
null
null
(1R,5S,6R,8S,9s)-3-phenyl-9-{[tris(propan-2-yl)silyl]oxy}-2,4,10-trioxatricyclo[3.3.1.1³,⁷]decane-6,8-diol
null
null
null
InChI=1S/C24H23N7O6S2/c1-38(33,34)29-13-20-31-21(14-5-4-6-15(11-14)23(25)26)22(37-20)24(32)30-16-9-10-18(28-12-16)17-7-2-3-8-19(17)39(27,35)36/h2-12,29H,13H2,1H3,(H3,25,26)(H,30,32)(H2,27,35,36)
AUMOBLLRJZOQSD-UHFFFAOYSA-N
C[S](=O)(=O)NCC1=NC(=C(O1)C(=O)NC1=CN=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O)C1=CC(=CC=C1)C(N)=N
C24H23N7O6S2
CS(=O)(=O)NCC1=NC(=C(O1)C(=O)NC1=CN=C(C=C1)C1=C(C=CC=C1)S(N)(=O)=O)C1=CC(=CC=C1)C(N)=N
null
4-(3-carbamimidoylphenyl)-2-(methanesulfonamidomethyl)-N-[6-(2-sulfamoylphenyl)pyridin-3-yl]-1,3-oxazole-5-carboxamide
null
null
null
InChI=1S/C26H32ClN3O3/c1-29(2)17-9-5-4-8-16-28-26(32)25(31)24-21-10-6-7-11-22(21)30(3)23(24)18-33-20-14-12-19(27)13-15-20/h6-7,10-15H,4-5,8-9,16-18H2,1-3H3,(H,28,32)
AUMOHMUZHBNWFC-UHFFFAOYSA-N
CN(C)CCCCCCNC(=O)C(=O)C1=C(COC2=CC=C(Cl)C=C2)N(C)C2=CC=CC=C12
C26H32ClN3O3
CN1C2=CC=CC=C2C(=C1COC3=CC=C(C=C3)Cl)C(=O)C(=O)NCCCCCCN(C)C
2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-N-[6-(dimethylamino)hexyl]-2-oxoacetamide
2-{2-[(4-chlorophenoxy)methyl]-1-methyl-1H-indol-3-yl}-N-[6-(dimethylamino)hexyl]-2-oxoacetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0003670","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0002809","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:0002239","CHEMONTID:000...
{"no":1,"wo":1,"ep":2,"us":1}
null
InChI=1S/C21H19ClFNO4Se/c1-9-19(29-20(24-9)10-3-4-11(22)12(23)7-10)15-17(25)14-13-5-6-21(28-13,8-27-2)16(14)18(15)26/h3-4,7,13-14,16,26H,5-6,8H2,1-2H3
AUMSVIXQJVKTGL-UHFFFAOYSA-N
COCC12CCC(O1)C1C2C(O)=C(C1=O)C1=C(C)N=C([Se]1)C1=CC(F)=C(Cl)C=C1
C21H19ClFNO4Se
null
null
4-[2-(4-chloro-3-fluorophenyl)-4-methyl-1,3-selenazol-5-yl]-5-hydroxy-7-(methoxymethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C16H11NO3/c1-17-8-7-10-3-2-4-12(15(10)16(17)20)13-9-11(18)5-6-14(13)19/h2-9H,1H3
AUMUOTITOFHSRY-UHFFFAOYSA-N
CN1C=CC2=CC=CC(C3=CC(=O)C=CC3=O)=C2C1=O
C16H11NO3
null
null
2-(2-methyl-1-oxo-1,2-dihydroisoquinolin-8-yl)cyclohexa-2,5-diene-1,4-dione
null
null
null
InChI=1S/C25H36F3NO2/c1-4-31-23(30)16-17-5-10-22(29-20-11-13-24(2,3)14-12-20)21(15-17)18-6-8-19(9-7-18)25(26,27)28/h6-9,17,20-22,29H,4-5,10-16H2,1-3H3/t17-,21+,22-/m1/s1
AUMVVDOTQCABAO-RYPDQVASSA-N
CCOC(=O)C[C@@H]1CC[C@@H](NC2CCC(C)(C)CC2)[C@@H](C1)C1=CC=C(C=C1)C(F)(F)F
C25H36F3NO2
CCOC(=O)CC1CCC(NC2CCC(C)(C)CC2)C(C1)C1=CC=C(C=C1)C(F)(F)F
null
ethyl 2-[(1R,3S,4R)-4-[(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate
null
null
null
InChI=1S/C20H18F3N7O3S/c1-12-5-4-6-16(30-19(31)28(3)26-27-30)15(12)11-33-17-9-13(2)29(25-17)14-7-8-18(24-10-14)34(32)20(21,22)23/h4-10H,11H2,1-3H3
AUNCHKALIUKXKE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C(C)=C2)C2=CN=C(C=C2)[S](=O)C(F)(F)F)C(C)=CC=C1
C20H18F3N7O3S
null
null
1-methyl-4-[3-methyl-2-({[5-methyl-1-(6-trifluoromethanesulfinylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C10H10Cl.2ClH.2Pd/c2*1-2-6-10(11)9-7-4-3-5-8-9;;;;/h2*2-8H,1H3;2*1H;;/q2*-1;;;2*+2/p-2/b2*6-2-;;;;
AUNHEYJSNZILSB-ASFQBXHRSA-L
C[CH]1=[CH]2[C-](Cl)(C3=CC=CC=C3)[Pd++]121[Cl-][Pd++]23([Cl-]1)[CH](C)=[CH]2[C-]3(Cl)C1=CC=CC=C1
C20H20Cl4Pd2
null
null
4,4''-dichloro-2,2''-dimethyl-4,4''-diphenyldispiro[1-palladabicyclo[1.1.0]butane-1,4'-[1,3]dichlora-[2,4]dipalladacyclobutane-2',1''-[1]palladabicyclo[1.1.0]butane]-2,2''-diene-1,1,2',2'-tetrakis(ylium)-1',3',4,4''-tetrauide
null
null
null
InChI=1S/C28H20ClF3N6O7S2/c1-2-47(42)21-19(13-33)36-38(22-18(29)12-17(14-34-22)28(30,31)32)23(21)35-27(40)45-25(26(46)43-15-16-8-4-3-5-9-16)44-24(39)20-10-6-7-11-37(20)41/h3-12,14,25H,2,15H2,1H3,(H,35,40)
AUNJCDHXMMACSR-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)OC(OC(=O)C2=CC=CC=[N]2=O)C(=S)OCC2=CC=CC=C2)N(N=C1C#N)C1=C(Cl)C=C(C=N1)C(F)(F)F
C28H20ClF3N6O7S2
null
null
2-(benzyloxy)-1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-(ethanesulfinyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-sulfanylideneethyl 1-oxo-1λ⁵-pyridine-2-carboxylate
null
null
null
InChI=1S/C57H61N15O10S6/c1-28(2)42-56-70-45(37(88-56)23-81-6)49(78)59-22-40(74)67-46(47(76)30-11-8-7-9-12-30)55-64-36(26-85-55)53-62-34(24-84-53)44-31(51-63-35(25-83-51)48(77)61-33(21-39(73)58-4)54-69-43(29(3)87-54)50(79)68-42)14-15-32(60-44)52-65-38(27-86-52)66-57(80)82-20-10-13-41(75)72-18-16-71(5)17-19-72/h7-9,11-12...
AUNKBJOZMDVZDK-DTPHNDHCSA-N
COCC1=C2N=C(S1)[C@@H](N=C(O)C1=C(C)SC(=N1)[C@H](CC(O)=NC)N=C(O)C1=CSC(=N1)C1=C(N=C(C=C1)C1=NC(=CS1)N=C(O)OCCCC(=O)N1CCN(C)CC1)C1=CSC(=N1)C1=CSC(=N1)[C@@H](N=C(O)CN=C2O)[C@@H](O)C1=CC=CC=C1)C(C)C
C57H61N15O10S6
CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)NC(=O)OCCCC(=O)N8CCN(CC8)C)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
null
N-methyl-2-[(18S,25S,35S)-16,23,30,33-tetrahydroxy-35-[(S)-hydroxy(phenyl)methyl]-8-[4-({hydroxy[4-(4-methylpiperazin-1-yl)-4-oxobutoxy]methylidene}amino)-1,3-thiazol-2-yl]-28-(methoxymethyl)-21-methyl-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1²,⁵.1¹²,¹⁵.1¹⁹,²².1²⁶,...
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001878","CHEMONTID:0000060","CHEMONTID:0002007","CHEMONTID:0004817","CHEMONTID:0002634","CHEMONTID:0003358","CHEMONTID:0002279","CHEMONTID:0003886","CHEMONTID:0000089","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001661","CHEMONTID:000...
{"us":4}
null
InChI=1S/C30H20FN5O4/c31-19-12-10-17(11-13-19)25-21(14-32)27(33)40-28-26(25)36(30(39)34-28)16-24(37)22-15-35(23-9-5-4-8-20(22)23)29(38)18-6-2-1-3-7-18/h1-13,15,28H,16,33H2,(H,34,39)
AUNLTVHULGLOQM-UHFFFAOYSA-N
NC1=C(C#N)C(=C2C(NC(=O)N2CC(=O)C2=CN(C(=O)C3=CC=CC=C3)C3=CC=CC=C23)O1)C1=CC=C(F)C=C1
C30H20FN5O4
null
null
5-amino-1-[2-(1-benzoyl-1H-indol-3-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-oxo-1H,2H,3H,3aH-pyrano[2,3-d]imidazole-6-carbonitrile
null
null
null
InChI=1S/C23H21F3O3S2/c1-13-4-5-15(14-6-8-16(9-7-14)31(29)23(24,25)26)12-17(13)18-19(27)21(2)10-11-22(3,30-21)20(18)28/h4-9,12,27H,10-11H2,1-3H3
AUNNZNPOXAOODH-UHFFFAOYSA-N
CC1=CC=C(C=C1C1=C(O)C2(C)CCC(C)(S2)C1=O)C1=CC=C(C=C1)[S](=O)C(F)(F)F
C23H21F3O3S2
null
null
4-hydroxy-1,5-dimethyl-3-{4-methyl-4'-trifluoromethanesulfinyl-[1,1'-biphenyl]-3-yl}-8-thiabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C19H12BrF5N2O/c20-15-6-11(3-4-18(15)28-19(23,24)25)16(21)7-13-14(9-27-10-17(13)22)12-2-1-5-26-8-12/h1-6,8-10,16H,7H2
AUNOOADDRVSZJU-UHFFFAOYSA-N
FC(CC1=C(F)C=NC=C1C1=CN=CC=C1)C1=CC(Br)=C(OC(F)(F)F)C=C1
C19H12BrF5N2O
null
null
4-{2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-fluoroethyl}-5-fluoro-3,3'-bipyridine
null
null
null
InChI=1S/C21H20N6O7S2.C2HF3O2/c1-9(28)23-11-2-4-12(5-3-11)34-6-10-7-35-19-15(18(30)27(19)16(10)20(31)32)25-17(29)14(26-33)13-8-36-21(22)24-13;3-2(4,5)1(6)7/h2-5,8,15,19,33H,6-7H2,1H3,(H2,22,24)(H,23,28)(H,25,29)(H,31,32);(H,6,7)/b26-14-;/t15-,19-;/m1./s1
AUNQPOJHNNQSNI-DASBFQHHSA-N
OC(=O)C(F)(F)F.[H][C@]12SCC(COC3=CC=C(NC(C)=O)C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O
C23H21F3N6O9S2
null
null
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetamido]-3-[(4-acetamidophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; trifluoroacetic acid
null
null
null
InChI=1S/C9H13F3O3Si/c1-6-8(7(13)14-2,9(10,11)12)15-16(3,4)5/h1H,2-5H3
AUNVVCFNUAPDRU-UHFFFAOYSA-N
COC(=O)C(O[Si](C)(C)C)(C#C)C(F)(F)F
C9H13F3O3Si
null
null
methyl 2-(trifluoromethyl)-2-[(trimethylsilyl)oxy]but-3-ynoate
null
null
null
InChI=1S/C18H12Cl3F2N5O3/c1-24-16(29)10-4-8(19)2-3-12(10)26-17(30)13-6-14(31-18(22)23)27-28(13)15-11(21)5-9(20)7-25-15/h2-7,18H,1H3,(H,24,29)(H,26,30)
AUNWHJUCLXRYHF-UHFFFAOYSA-N
CNC(=O)C1=C(NC(=O)C2=CC(OC(F)F)=NN2C2=C(Cl)C=C(Cl)C=N2)C=CC(Cl)=C1
C18H12Cl3F2N5O3
null
null
N-[4-chloro-2-(methylcarbamoyl)phenyl]-1-(3,5-dichloropyridin-2-yl)-3-(difluoromethoxy)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C23H24ClNO3S/c1-2-15-28-23-14-13-20(16-22(23)24)18-25(17-19-9-5-3-6-10-19)29(26,27)21-11-7-4-8-12-21/h3-14,16H,2,15,17-18H2,1H3
AUNYAVRVCBZQLR-UHFFFAOYSA-N
CCCOC1=C(Cl)C=C(CN(CC2=CC=CC=C2)[S](=O)(=O)C2=CC=CC=C2)C=C1
C23H24ClNO3S
null
null
N-benzyl-N-[(3-chloro-4-propoxyphenyl)methyl]benzenesulfonamide
null
null
null
InChI=1S/C38H25N3/c1-38(2)35-19-25(23-7-8-28-21-40-16-15-27(28)17-23)10-13-31(35)32-14-11-26(20-36(32)38)24-9-12-30-29-5-3-4-6-33(29)37(41-22-39)34(30)18-24/h3-21H,1-2H3
AUNYHZUTTCSONQ-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)C1=CC2=C(C=C1)C=NC=C2)C1=CC=C2C3=CC=CC=C3C(=NC#N)C2=C1
C38H25N3
null
null
{[7'-(isoquinolin-6-yl)-9',9'-dimethyl-9H,9'H-[2,2'-bifluoren]-9-ylidene]amino}formonitrile
null
null
null
InChI=1S/C23H26ClN3S/c1-17(11-12-18-7-3-2-4-8-18)28-23-26-25-22(19-9-5-6-10-19)27(23)21-15-13-20(24)14-16-21/h2-4,7-8,13-17,19H,5-6,9-12H2,1H3
AUODIVGMZWNGPZ-UHFFFAOYSA-N
CC(CCC1=CC=CC=C1)SC1=NN=C(C2CCCC2)N1C1=CC=C(Cl)C=C1
C23H26ClN3S
null
null
4-(4-chlorophenyl)-3-cyclopentyl-5-[(4-phenylbutan-2-yl)sulfanyl]-4H-1,2,4-triazole
null
null
null
InChI=1S/C12H14Cl2O2/c1-2-12(15)16-5-3-4-9-6-10(13)8-11(14)7-9/h6-8H,2-5H2,1H3
AUOFZGNEVCYTHT-UHFFFAOYSA-N
CCC(=O)OCCCC1=CC(Cl)=CC(Cl)=C1
C12H14Cl2O2
null
null
3-(3,5-dichlorophenyl)propyl propanoate
null
null
null
InChI=1S/C23H36O6/c1-20-7-5-15(24)9-14(20)3-4-16-17-6-8-22(21(17,2)10-18(25)19(16)20)23(29-13-27-22)11-26-12-28-23/h14-19,24-25H,3-13H2,1-2H3/t14-,15-,16-,17-,18-,19+,20-,21-,22+,23?/m0/s1/i5D2,9D2,15D
AUOHAVCVBYCTCW-LOPXRNTNSA-N
[H][C@@]12CC[C@@]3(OCOC33COCO3)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])C[C@]12C
C23H36O6
null
null
(1R,3aS,3bS,5aS,7S,9aS,9bS,10S,11aS)-9a,11a-dimethyl-hexadecahydro(6,6,7,8,8-²H₅)dispiro[cyclopenta[a]phenanthrene-1,2':3',2''-bis([1,4]dioxolane)]-7,10-diol
null
null
null
InChI=1S/C19H15BrF3N5O4S/c1-3-33(30,31)18-16(26-15-7-14(20)25-9-27(15)18)28-8-24-13-5-4-11(6-12(13)17(28)29)32-10(2)19(21,22)23/h4-10H,3H2,1-2H3
AUOLARGJYQCCHA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Br)N=CN12)N1C=NC2=CC=C(OC(C)C(F)(F)F)C=C2C1=O
C19H15BrF3N5O4S
null
null
3-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-6-[(1,1,1-trifluoropropan-2-yl)oxy]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C24H24F3N7O4S/c1-13-19(34(33-20(13)29-3)22-30-8-5-18(32-22)24(25,26)27)14(2)31-21(35)15-9-16(23(12-28)6-7-23)11-17(10-15)38-39(4,36)37/h5,8-11,14H,6-7H2,1-4H3,(H,29,33)(H,31,35)/t14-/m0/s1
AUOMYLGAOGWTLL-AWEZNQCLSA-N
CNC1=NN(C([C@H](C)NC(=O)C2=CC(O[S](C)(=O)=O)=CC(=C2)C2(CC2)C#N)=C1C)C1=NC=CC(=N1)C(F)(F)F
C24H24F3N7O4S
null
null
3-(1-cyanocyclopropyl)-5-{[(1S)-1-[4-methyl-3-(methylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-5-yl]ethyl]carbamoyl}phenyl methanesulfonate
null
null
null
InChI=1S/C16H11F3N2O/c1-10-11(9-22)5-4-8-13(10)21-14-7-3-2-6-12(14)20-15(21)16(17,18)19/h2-9H,1H3
AUOOZAAXPXYIQU-UHFFFAOYSA-N
CC1=C(C=CC=C1N2C3=CC=CC=C3N=C2C(F)(F)F)C=O
C16H11F3N2O
CC1=C(C=CC=C1N2C3=CC=CC=C3N=C2C(F)(F)F)C=O
2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]benzaldehyde
2-methyl-3-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]benzaldehyde
{"alternativeParents":["CHEMONTID:0002327","CHEMONTID:0000321","CHEMONTID:0001345","CHEMONTID:0001091","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000330","intermediateNodes":[...
{"jp":2,"us":1,"wo":1}
null
InChI=1S/C17H14ClN3O2/c1-10-5-11(2)7-12(6-10)17(23)14-9-21(20-19-14)15-4-3-13(18)8-16(15)22/h3-9,22H,1-2H3
AUOPAIFDTYSEQZ-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1)C(=O)C1=CN(N=N1)C1=C(O)C=C(Cl)C=C1
C17H14ClN3O2
Cc1cc(C)cc(C(=O)c2cn(-c3ccc(Cl)cc3O)nn2)c1
[1-(4-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone
5-chloro-2-[4-(3,5-dimethylbenzoyl)-1H-1,2,3-triazol-1-yl]phenol
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0003315","CHEMONTID:0004209","CHEMONTID:0002770","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004...
{"wo":1}
null
InChI=1S/C28H26F6N8O5/c1-15-9-22(28(32,33)34)42(36-15)12-23(43)40-5-7-41(8-6-40)26-35-19(13-45-26)18-11-21(47-37-18)16-3-4-17-20(10-16)39(2)25(44)24(17)38-46-14-27(29,30)31/h3-4,9-10,13,21H,5-8,11-12,14H2,1-2H3
AUOQYNMRGCTAGS-UHFFFAOYSA-N
CN1C(=O)C(=NOCC(F)(F)F)C2=CC=C(C=C12)C1CC(=NO1)C1=COC(=N1)N1CCN(CC1)C(=O)CN1N=C(C)C=C1C(F)(F)F
C28H26F6N8O5
null
null
1-methyl-6-{3-[2-(4-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)-1,3-oxazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl}-3-[(2,2,2-trifluoroethoxy)imino]-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C24H22F2N4/c1-30(16-18-4-5-18)29-23(24(25,26)22-3-2-12-28-15-22)19-9-6-17(7-10-19)8-11-20-13-21(20)14-27/h2-3,6-7,9-10,12,15,18,20-21H,4-5,13,16H2,1H3
AUOQZJSLUYYUEU-UHFFFAOYSA-N
CN(CC1CC1)N=C(C1=CC=C(C=C1)C#CC1CC1C#N)C(F)(F)C1=CN=CC=C1
C24H22F2N4
null
null
2-[2-(4-{1-[2-(cyclopropylmethyl)-2-methylhydrazin-1-ylidene]-2,2-difluoro-2-(pyridin-3-yl)ethyl}phenyl)ethynyl]cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C22H24F3NO4S2/c1-30-18-9-11-19(12-10-18)32(28,29)15-20(31-22(23,24)25)16-5-7-17(8-6-16)21(27)26-13-3-2-4-14-26/h5-12,20H,2-4,13-15H2,1H3
AUOVQKGZOYPQHA-UHFFFAOYSA-N
COC1=CC=C(C=C1)[S](=O)(=O)CC(SC(F)(F)F)C1=CC=C(C=C1)C(=O)N1CCCCC1
C22H24F3NO4S2
null
null
1-{4-[2-(4-methoxybenzenesulfonyl)-1-[(trifluoromethyl)sulfanyl]ethyl]benzoyl}piperidine
null
null
null
InChI=1S/C54H95N15O12/c1-6-7-8-9-10-14-17-35(30-59)45(72)68-44(33(5)71)54(81)65-38(20-25-57)47(74)64-40-22-27-60-53(80)43(32(4)70)69-50(77)39(21-26-58)62-46(73)36(18-23-55)63-51(78)41(28-31(2)3)66-52(79)42(29-34-15-12-11-13-16-34)67-48(75)37(19-24-56)61-49(40)76/h11-13,15-16,31-33,35-44,70-71H,6-10,14,17-30,55-59H2,1-5...
AUPITBCBLSSARC-KNQMHWHOSA-N
[H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC1=O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)C(CN)CCCCCCCC)[C@@H](C)O)[C@@H](C)O
C54H95N15O12
null
null
N-[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]-2-(aminomethyl)decanamide
null
null
null
InChI=1S/C24H31ClN6O4/c1-24(2,3)35-23(32)30-10-8-16(9-11-30)31-14-27-19-20(28-22(25)29-21(19)31)26-13-15-6-7-17(33-4)18(12-15)34-5/h6-7,12,14,16H,8-11,13H2,1-5H3,(H,26,28,29)
AUPNGRWMUQJJRM-UHFFFAOYSA-N
COC1=C(OC)C=C(CNC2=C3N=CN(C4CCN(CC4)C(=O)OC(C)(C)C)C3=NC(Cl)=N2)C=C1
C24H31ClN6O4
null
null
tert-butyl 4-(2-chloro-6-{[(3,4-dimethoxyphenyl)methyl]amino}-9H-purin-9-yl)piperidine-1-carboxylate
null
null
null
InChI=1S/C27H26N2O2S2/c1-21-15-17-24(18-16-21)33(30,31)29(2)20-25(26-14-9-19-32-26)28-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-19,25H,20H2,1-2H3
AUPOLBGZHRCRNA-UHFFFAOYSA-N
CN(CC(N=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CS1)[S](=O)(=O)C1=CC=C(C)C=C1
C27H26N2O2S2
null
null
N-{2-[(diphenylmethylidene)amino]-2-(thiophen-2-yl)ethyl}-N,4-dimethylbenzene-1-sulfonamide
null
null
null
InChI=1S/C11H17N3O2/c1-7(12)6-14-11(16)5-8-4-9(15)2-3-10(8)13/h2-4,7,15H,5-6,12-13H2,1H3,(H,14,16)
AUPRWMPJXMYHIG-UHFFFAOYSA-N
CC(CNC(=O)CC1=C(C=CC(=C1)O)N)N
C11H17N3O2
CC(CNC(=O)CC1=C(C=CC(=C1)O)N)N
2-(2-amino-5-hydroxyphenyl)-N-(2-aminopropyl)acetamide
2-(2-amino-5-hydroxyphenyl)-N-(2-aminopropyl)acetamide
null
{"ep":1,"us":1,"wo":2}
null
InChI=1S/C15H8F6N4O3/c1-26-10-3-2-9(28-13-22-4-7(5-23-13)14(16,17)18)11(25-10)8-6-27-12(24-8)15(19,20)21/h2-6H,1H3
AUPXAQWEOBNGAH-UHFFFAOYSA-N
COC1=NC(C2=COC(=N2)C(F)(F)F)=C(OC2=NC=C(C=N2)C(F)(F)F)C=C1
C15H8F6N4O3
null
null
2-({6-methoxy-2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-3-yl}oxy)-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C16H13F4N3O7S/c1-28-7-10-22-23-15(30-10)21-14(25)8-3-4-9(16(18,19)20)13(12(8)17)31(26,27)6-5-11(24)29-2/h3-6H,7H2,1-2H3,(H,21,23,25)
AUQAHRPYXZVEEQ-UHFFFAOYSA-N
COCC1=NN=C(NC(=O)C2=C(F)C(=C(C=C2)C(F)(F)F)[S](=O)(=O)C=CC(=O)OC)O1
C16H13F4N3O7S
null
null
methyl 3-(2-fluoro-3-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbamoyl}-6-(trifluoromethyl)benzenesulfonyl)prop-2-enoate
null
null
null
InChI=1S/C25H28ClF4NS2/c1-4-6-8-21(7-5-2)33-24(31-20-10-9-17(3)23(27)16-20)11-12-32-22-14-18(25(28,29)30)13-19(26)15-22/h9-16,21H,4-8H2,1-3H3/b12-11+,31-24?
AUQGIRKGVWLFDT-PMGCJHOQSA-N
CCCCC(CCC)SC(\C=C\SC1=CC(=CC(Cl)=C1)C(F)(F)F)=NC1=CC(F)=C(C)C=C1
C25H28ClF4NS2
null
null
(2E)-3-{[3-chloro-5-(trifluoromethyl)phenyl]sulfanyl}-N-(3-fluoro-4-methylphenyl)-1-(octan-4-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C12H27N4OP/c1-3-5-10-15-18(17,16-11-6-4-2)12-13-8-7-9-14-12/h3-11H2,1-2H3,(H,13,14)(H2,15,16,17)
AUQHCPWENYIINZ-UHFFFAOYSA-N
CCCCN[P](=O)(NCCCC)C1=NCCCN1
C12H27N4OP
CCCCNP(=O)(NCCCC)C1=NCCCN1
null
butyl[(butylamino)(1,4,5,6-tetrahydropyrimidin-2-yl)phosphoryl]amine
null
null
null
InChI=1S/C11H19N/c1-12-7-11-5-8-2-9(6-11)4-10(11)3-8/h8-10,12H,2-7H2,1H3
AUQHHONRNXPYQM-UHFFFAOYSA-N
CNCC12CC3CC(C1)CC2C3
C11H19N
CNCC12CC3CC(C1)CC2C3
N-methyl-1-(3-tricyclo[3.3.1.03,7]nonanyl)methanamine
methyl({tricyclo[3.3.1.0³,⁷]nonan-3-yl}methyl)amine
{"alternativeParents":["CHEMONTID:0004150"],"directParent":"CHEMONTID:0002228","intermediateNodes":["CHEMONTID:0002451"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass":"CHEMONTID:0002449","substituents":["Secondary aliphatic amine","Hydrocarbon derivative","Aliphatic ...
null
null
InChI=1S/C13H20O2/c1-3-5-8-12(14)10-7-11-13(15)9-6-4-2/h3-4H,1-2,5-11H2
AUQONPGVJCLUOR-UHFFFAOYSA-N
C=CCCC(=O)CCCC(=O)CCC=C
C13H20O2
null
null
trideca-1,12-diene-5,9-dione
null
null
null
InChI=1S/C18H20N2O5/c1-12-10-19-18(20-11-12)24-14-7-5-6-13-15(14)17(25-16(13)21)23-9-4-3-8-22-2/h5-7,10-11,17H,3-4,8-9H2,1-2H3
AUQRVABTLOGLHN-UHFFFAOYSA-N
COCCCCOC1OC(=O)C2=CC=CC(OC3=NC=C(C)C=N3)=C12
C18H20N2O5
null
null
3-(4-methoxybutoxy)-4-[(5-methylpyrimidin-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C19H20ClF2NO5S/c1-27-17-11-18(28-2)15(10-13(17)16(24)5-3-4-8-20)23-29(25,26)19-7-6-12(21)9-14(19)22/h6-7,9-11,23H,3-5,8H2,1-2H3
AUQSBIBFPLUFQX-UHFFFAOYSA-N
COC1=CC(=C(C=C1C(=O)CCCCCl)NS(=O)(=O)C2=C(C=C(C=C2)F)F)OC
C19H20ClF2NO5S
COC1=CC(=C(C=C1C(=O)CCCCCl)NS(=O)(=O)C2=C(C=C(C=C2)F)F)OC
N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-2,4-difluorobenzenesulfonamide
N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-2,4-difluorobenzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0000038","CHEMONTID:0000031","CHEMONTID:0004111","CHEMONTID:0004233","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001585","CHEMONTID:0001031","CHEMONTID:000313...
{"wo":1}
null
InChI=1S/C19H26N2O6S/c1-11(17(23)24)20-15(22)14-10-28-16(12-6-8-13(26-5)9-7-12)21(14)18(25)27-19(2,3)4/h6-9,11,14,16H,10H2,1-5H3,(H,20,22)(H,23,24)/t11-,14-,16?/m0/s1
AUQTVMHSAQNZOQ-XPFLZZBLSA-N
COC1=CC=C(C=C1)C1SC[C@H](N1C(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(O)=O
C19H26N2O6S
COC1=CC=C(C=C1)C1SCC(N1C(=O)OC(C)(C)C)C(=O)NC(C)C(O)=O
null
(2S)-2-{[(4R)-3-[(tert-butoxy)carbonyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-yl]formamido}propanoic acid
null
null
null
InChI=1S/C18H21FN2O2S/c1-5-23-21-15(18(22)20-4)9-14-8-13(7-6-11(14)2)17-16(19)12(3)10-24-17/h6-8,10H,5,9H2,1-4H3,(H,20,22)/b21-15+
AUQVYVLNNQBMLW-RCCKNPSSSA-N
CCO\N=C(/CC1=C(C)C=CC(=C1)C1=C(F)C(C)=CS1)C(=O)NC
C18H21FN2O2S
null
null
(2E)-2-(ethoxyimino)-3-[5-(3-fluoro-4-methylthiophen-2-yl)-2-methylphenyl]-N-methylpropanamide
null
null
null
InChI=1S/C24H23BrN2O4/c1-7-14-10-9-11-15-12-13-16(25)19(18(14)15)20-21(30-23(29)31-24(3,4)5)17(8-2)26-27(6)22(20)28/h1,9-13H,8H2,2-6H3
AUQYFGKIQYKXAN-UHFFFAOYSA-N
CCC1=NN(C)C(=O)C(=C1OC(=O)OC(C)(C)C)C1=C(Br)C=CC2=C1C(=CC=C2)C#C
C24H23BrN2O4
null
null
5-(2-bromo-8-ethynylnaphthalen-1-yl)-3-ethyl-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl tert-butyl carbonate
null
null
null
InChI=1S/C20H25N3/c1-16(17-4-8-19(9-5-17)22(2)3)18-6-10-20(11-7-18)23-14-12-21-13-15-23/h4-11,21H,1,12-15H2,2-3H3
AUQYQOHUSMGIIE-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C(=C)C1=CC=C(C=C1)N1CCNCC1
C20H25N3
null
null
N,N-dimethyl-4-{1-[4-(piperazin-1-yl)phenyl]ethenyl}aniline
null
null
null
InChI=1S/C16H16O4S/c1-20-16(15(17)14-10-6-3-7-11-14)21(18,19)12-13-8-4-2-5-9-13/h2-11,16H,12H2,1H3
AUQZCGGBAXLVLD-UHFFFAOYSA-N
COC(C(=O)C1=CC=CC=C1)[S](=O)(=O)CC1=CC=CC=C1
C16H16O4S
COC(C(=O)C1=CC=CC=C1)S(=O)(=O)CC2=CC=CC=C2
2-benzylsulfonyl-2-methoxy-1-phenylethanone
2-methoxy-1-phenyl-2-phenylmethanesulfonylethan-1-one
{"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000505","CHEMONTID:0002131","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromati...
null
null
InChI=1S/C17H14N2O2/c20-12-14-6-1-3-8-16(14)18-10-5-11-19-17-9-4-2-7-15(17)13-21/h1-13,18H/b10-5-,19-11+
AUQZMYODQWQJJX-SZBUMVLXSA-N
O=CC1=C(N\C=C/C=N/C2=C(C=O)C=CC=C2)C=CC=C1
C17H14N2O2
O=CC1=C(NC=CC=NC2=C(C=O)C=CC=C2)C=CC=C1
null
2-{[(1Z,3E)-3-[(2-formylphenyl)imino]prop-1-en-1-yl]amino}benzaldehyde
null
null
null
InChI=1S/C36H62O8Si2/c1-22(2)46(23(3)4,24(5)6)41-21-27-16-18-29(42-27)33-32-30(19-36(33,12)44-45(13,14)35(9,10)11)43-34(39)31(32)28(38)17-15-25(7)20-40-26(8)37/h15-16,18,22-24,28,30-33,38H,17,19-21H2,1-14H3/b25-15+/t28-,30+,31+,32-,33+,36-/m1/s1
AURCYXUBBZDVGD-IREILXLKSA-N
[H][C@]12C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(CO[Si](C(C)C)(C(C)C)C(C)C)O3)[C@@]1([H])[C@]([H])([C@H](O)C\C=C(/C)COC(C)=O)C(=O)O2
C36H62O8Si2
null
null
(2E,5R)-5-[(3R,3aS,4S,5R,6aS)-5-[(tert-butyldimethylsilyl)oxy]-5-methyl-2-oxo-4-[5-({[tris(propan-2-yl)silyl]oxy}methyl)furan-2-yl]-hexahydro-2H-cyclopenta[b]furan-3-yl]-5-hydroxy-2-methylpent-2-en-1-yl acetate
null
null
null
InChI=1S/C25H33IO5/c1-6-14-9-17(26)10-15(7-2)18(14)19-22(27)20-21(23(19)28)25(5)16(11-24(20,4)31-25)12-30-13-29-8-3/h9-10,16,20-21,28H,6-8,11-13H2,1-5H3
AURDEWZAMCHKBN-UHFFFAOYSA-N
CCOCOCC1CC2(C)OC1(C)C1C2C(=O)C(=C1O)C1=C(CC)C=C(I)C=C1CC
C25H33IO5
null
null
4-(2,6-diethyl-4-iodophenyl)-8-[(ethoxymethoxy)methyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C22H33N7O6S/c1-8-15-14(10(3)30)20(33)29(15)16(21(34)35)17(8)36-12-4-13(25-5-12)19(32)28-6-11(7-28)27-18(31)9(2)26-22(23)24/h8-15,25,30H,4-7H2,1-3H3,(H,27,31)(H,34,35)(H4,23,24,26)
AURGXAAPSXABQV-UHFFFAOYSA-N
CC(O)C1C2C(C)C(SC3CNC(C3)C(=O)N3CC(C3)NC(=O)C(C)NC(N)=N)=C(N2C1=O)C(O)=O
C22H33N7O6S
null
null
3-({5-[3-(2-carbamimidamidopropanamido)azetidine-1-carbonyl]pyrrolidin-3-yl}sulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
null
{"ca":1,"ep":2,"no":1,"us":1}
null
InChI=1S/C22H19ClF4N6O3/c1-13(19(31-36-12-22(25,26)27)16-9-8-15(23)10-17(16)24)29-28-11-14-6-4-5-7-18(14)33-20(35-3)30-32(2)21(33)34/h4-11H,12H2,1-3H3/b28-11+,29-13+,31-19-
AURIKEBUEJQODL-CWLLRODBSA-N
COC1=NN(C)C(=O)N1C1=C(\C=N\N=C(/C)\C(=N\OCC(F)(F)F)\C2=C(F)C=C(Cl)C=C2)C=CC=C1
C22H19ClF4N6O3
null
null
4-{2-[(1E)-[(E)-2-[(1E)-1-(4-chloro-2-fluorophenyl)-1-[(2,2,2-trifluoroethoxy)imino]propan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C22H14ClFN4O2S/c1-13(17-12-26-22(23)31-17)28-18-6-2-3-10-27(18)20(29)19(21(28)30)15-8-7-14(5-4-9-25)11-16(15)24/h2-8,10-13H,1H3
AURIRILYCZYSAE-UHFFFAOYSA-N
CC(C1=CN=C(Cl)S1)[N+]1=C2C=CC=CN2C(=O)[C-](C1=O)C1=C(F)C=C(C=CC#N)C=C1
C22H14ClFN4O2S
null
null
1-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[4-(2-cyanoeth-1-en-1-yl)-2-fluorophenyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C36H40N4O13S/c1-37-27-13-11-24-25(21-28(27)41)26(12-10-22-20-29(47-2)33(48-3)34(49-4)32(22)24)38-30(42)14-15-31(43)51-18-16-50-17-19-52-35-36(40(44)53-39-35)54(45,46)23-8-6-5-7-9-23/h5-9,11,13,20-21,26H,10,12,14-19H2,1-4H3,(H,37,41)(H,38,42)/t26-/m0/s1
AURMTIHUUFATDM-SANMLTNESA-N
CNC1=CC=C2C3=C(OC)C(OC)=C(OC)C=C3CC[C@H](NC(=O)CCC(=O)OCCOCCOC3=NO[N](=O)=C3[S](=O)(=O)C3=CC=CC=C3)C2=CC1=O
C36H40N4O13S
null
null
2-(2-{[3-(benzenesulfonyl)-2-oxo-1,2λ⁵,5-oxadiazol-4-yl]oxy}ethoxy)ethyl 3-{[(10S)-3,4,5-trimethoxy-14-(methylamino)-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]carbamoyl}propanoate
null
null
null
InChI=1S/C12H8Cl2F3N3O3S/c1-20-10(12(15,16)17)18-19-11(20)24(22,23)5-9(21)6-2-7(13)4-8(14)3-6/h2-4H,5H2,1H3
AURMWPZGBADXFH-UHFFFAOYSA-N
CN1C(=NN=C1[S](=O)(=O)CC(=O)C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C12H8Cl2F3N3O3S
CN1C(=NN=C1S(=O)(=O)CC(=O)C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
null
1-(3,5-dichlorophenyl)-2-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfonyl}ethan-1-one
null
null
null
InChI=1S/C19H12ClF7N6O4S/c1-2-38(35,36)16-14(28-12-7-6-11(20)30-32(12)16)33-15(34)9-4-3-5-10(13(9)29-31-33)37-8-17(21,22)18(23,24)19(25,26)27/h3-7H,2,8H2,1H3
AURRFXXRXXFWES-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=NN12)N1N=NC2=C(OCC(F)(F)C(F)(F)C(F)(F)F)C=CC=C2C1=O
C19H12ClF7N6O4S
null
null
3-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-8-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,4-dihydro-1,2,3-benzotriazin-4-one
null
null
null
InChI=1S/C20H15ClFN3O5/c1-8-9(2)13(21)18(28-3)14-12(8)16(26)17(27)15(23-14)19-24-25-20(30-19)29-11-6-4-10(22)5-7-11/h4-7,27H,1-3H3,(H,23,26)
AURROLISIDCKIQ-UHFFFAOYSA-N
COC1=C2NC(C3=NN=C(OC4=CC=C(F)C=C4)O3)=C(O)C(=O)C2=C(C)C(C)=C1Cl
C20H15ClFN3O5
null
null
7-chloro-2-[5-(4-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-8-methoxy-5,6-dimethyl-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C10H9Br2ClO/c1-2-10(11,12)9(14)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3
AURSXWCRJDGHOQ-UHFFFAOYSA-N
CCC(C(=O)C1=CC=C(C=C1)Cl)(Br)Br
C10H9Br2ClO
CCC(C(=O)C1=CC=C(C=C1)Cl)(Br)Br
2,2-dibromo-1-(4-chlorophenyl)butan-1-one
2,2-dibromo-1-(4-chlorophenyl)butan-1-one
{"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004808","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118",...
null
null
InChI=1S/C25H27N5O10/c1-39-20-8-7-15(24(28-20)40-2)23(37)27-16-10-29(21(34)13-32)17-5-3-4-6-18(17)30(25(16)38)11-19(33)26-14(12-31)9-22(35)36/h3-8,12,14,16,32H,9-11,13H2,1-2H3,(H,26,33)(H,27,37)(H,35,36)/t14-,16-/m0/s1
AUSANHSROFFVBV-HOCLYGCPSA-N
COC1=NC(OC)=C(C=C1)C(=O)N[C@H]1CN(C(=O)CO)C2=CC=CC=C2N(CC(=O)N[C@@H](CC(O)=O)C=O)C1=O
C25H27N5O10
null
null
(3S)-3-{2-[(3S)-3-(2,6-dimethoxypyridine-3-amido)-5-(2-hydroxyacetyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl]acetamido}-4-oxobutanoic acid
null
null
null
InChI=1S/C32H40N4O4/c1-22(2)18-27(34-32(39)35-16-10-3-4-11-17-35)30(37)36-20-28-25(24-14-8-9-15-26(24)33-28)19-29(36)31(38)40-21-23-12-6-5-7-13-23/h5-9,12-15,22,27,29,33H,3-4,10-11,16-21H2,1-2H3,(H,34,39)/t27-,29+/m0/s1
AUSBXZLQSKLNHE-LMSSTIIKSA-N
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N1CC2=C(C[C@@H]1C(=O)OCC1=CC=CC=C1)C1=CC=CC=C1N2
C32H40N4O4
CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N1CC2=C(CC1C(=O)OCC1=CC=CC=C1)C1=CC=CC=C1N2
null
benzyl (3R)-2-[(2S)-2-[(azepane-1-carbonyl)amino]-4-methylpentanoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
null
null
null
InChI=1S/C21H25NO4/c1-25-19-11-7-17(8-12-19)21(15-5-3-2-4-6-16-21)26-20-13-9-18(10-14-20)22(23)24/h7-14H,2-6,15-16H2,1H3
AUSCRHJYUNPTAR-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1(CCCCCCC1)OC1=CC=C(C=C1)[N](=O)=O
C21H25NO4
COC1=CC=C(C=C1)C1(CCCCCCC1)OC1=CC=C(C=C1)N(=O)=O
null
1-(4-methoxyphenyl)-1-(4-nitrophenoxy)cyclooctane
null
null
null
InChI=1S/C13H5Cl3F2N4/c14-6-3-19-13(20-4-6)22-5-21-12(16)11(22)9-8(17)2-1-7(15)10(9)18/h1-5H
AUSIWYOCJDPPIH-UHFFFAOYSA-N
FC1=CC=C(Cl)C(F)=C1C1=C(Cl)N=CN1C1=NC=C(Cl)C=N1
C13H5Cl3F2N4
null
null
5-chloro-2-[4-chloro-5-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]pyrimidine
null
null
null
InChI=1S/C15H29NO5/c1-4-5-6-7-8-16-10-15(18)13(17)12-11(9-19-15)20-14(2,3)21-12/h11-13,16-18H,4-10H2,1-3H3/t11-,12-,13+,15-/m1/s1
AUSRLUHKIPVODD-GUIRCDHDSA-N
[H][C@@]12CO[C@](O)(CNCCCCCC)[C@@H](O)[C@]1([H])OC(C)(C)O2
C15H29NO5
CCCCCCNCC1(C(C2C(CO1)OC(O2)(C)C)O)O
(3aR,6R,7S,7aS)-6-[(hexylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol
(3aR,6R,7S,7aS)-6-[(hexylamino)methyl]-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol
{"alternativeparents":["CHEMONTID:0004472","CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0001316","CHEMONTID:0001661","CHEMONTID:0001092","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0004557","CHEMONTID:0004150"],"class":"CHEMONTID:0001985","directparent":"CHEMONTID:0001985","intermediatenodes":[],"kingdom":...
null
null
InChI=1S/C26H32N2O3/c1-5-7-8-9-18-31-23-16-14-21(15-17-23)25(28(3)4)24(19-27)20-10-12-22(13-11-20)26(29)30-6-2/h10-17H,5-9,18H2,1-4H3
AUSVRSVTNGVUGO-UHFFFAOYSA-N
CCCCCCOC1=CC=C(C=C1)C(N(C)C)=C(C#N)C1=CC=C(C=C1)C(=O)OCC
C26H32N2O3
null
null
ethyl 4-[1-cyano-2-(dimethylamino)-2-[4-(hexyloxy)phenyl]eth-1-en-1-yl]benzoate
null
null
null
InChI=1S/C22H17FN4S/c1-28-20-4-2-3-17(25-20)21-16-8-7-15(23)12-18(16)26-22(27-21)19-11-14(9-10-24-19)13-5-6-13/h2-4,7-13H,5-6H2,1H3
AUSZZIKGLIHFFN-UHFFFAOYSA-N
CSC1=NC(=CC=C1)C1=NC(=NC2=C1C=CC(F)=C2)C1=CC(=CC=N1)C1CC1
C22H17FN4S
null
null
2-(4-cyclopropylpyridin-2-yl)-7-fluoro-4-[6-(methylsulfanyl)pyridin-2-yl]quinazoline
null
null
null
InChI=1S/C16H10BrF8N3O3S/c17-10-2-1-8(5-12(10)32(30,31)7-14(18,19)16(23,24)25)13(29)28-27-11-3-4-26-6-9(11)15(20,21)22/h1-6H,7H2,(H,26,27)(H,28,29)
AUTADNSKBZSMGN-UHFFFAOYSA-N
FC(F)(F)C1=CN=CC=C1NNC(=O)C1=CC(=C(Br)C=C1)[S](=O)(=O)CC(F)(F)C(F)(F)F
C16H10BrF8N3O3S
null
null
4-bromo-3-(2,2,3,3,3-pentafluoropropanesulfonyl)-N'-[3-(trifluoromethyl)pyridin-4-yl]benzohydrazide
null
null
null
InChI=1S/C17H15NO3S/c19-16(12-20-14-9-5-2-6-10-14)18-15(11-21-17(18)22)13-7-3-1-4-8-13/h1-10,15H,11-12H2/t15-/m0/s1
AUTBMCFRYHBCSS-HNNXBMFYSA-N
C1[C@H](N(C(=S)O1)C(=O)COC2=CC=CC=C2)C3=CC=CC=C3
C17H15NO3S
C1C(N(C(=S)O1)C(=O)COC2=CC=CC=C2)C3=CC=CC=C3
2-phenoxy-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]ethanone
2-phenoxy-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]ethan-1-one
null
null
null
InChI=1S/C14H21NO8/c16-5-8-9(17)10(18)11(19)14(22-8)23-15-12(20)6-3-1-2-4-7(6)13(15)21/h6-11,14,16-19H,1-5H2/t6-,7+,8-,9-,10+,11-,14-/m1/s1
AUTFEBLNAKYGHP-AAHQCJMESA-N
C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
C14H21NO8
C1CCC2C(C1)C(=O)N(C2=O)OC3C(C(C(C(O3)CO)O)O)O
(3aR,7aS)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
(3aR,7aS)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1H-isoindole-1,3-dione
{"alternativeParents":["CHEMONTID:0001820","CHEMONTID:0000127","CHEMONTID:0003031","CHEMONTID:0002012","CHEMONTID:0003033","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0000286","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:0004557","CHEMONTID:000394...
null
null
InChI=1S/C20H12ClF2N5O/c21-14-10-27-20(28-11-14)29-17-15(12-4-2-1-3-5-12)6-7-24-16(17)13-8-25-19(18(22)23)26-9-13/h1-11,18H
AUTJGDRLVKPPEX-UHFFFAOYSA-N
FC(F)C1=NC=C(C=N1)C1=C(OC2=NC=C(Cl)C=N2)C(=CC=N1)C1=CC=CC=C1
C20H12ClF2N5O
null
null
5-{3-[(5-chloropyrimidin-2-yl)oxy]-4-phenylpyridin-2-yl}-2-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C22H24O2S2/c1-21(24,14-13-18-9-4-2-5-10-18)17-22(25-15-8-16-26-22)20(23)19-11-6-3-7-12-19/h2-7,9-12,20,23-24H,8,15-17H2,1H3/t20-,21-/m1/s1
AUTKNUCRMAZCLY-NHCUHLMSSA-N
C[C@](O)(CC1(SCCCS1)[C@H](O)C1=CC=CC=C1)C#CC1=CC=CC=C1
C22H24O2S2
null
null
(2S)-1-{2-[(R)-hydroxy(phenyl)methyl]-1,3-dithian-2-yl}-2-methyl-4-phenylbut-3-yn-2-ol
null
null
null
InChI=1S/C18H32N6O8/c19-8-2-1-3-12(18(31)32)23-14(26)9-22-17(30)11(5-7-15(27)28)24-16(29)10(20)4-6-13(21)25/h10-12H,1-9,19-20H2,(H2,21,25)(H,22,30)(H,23,26)(H,24,29)(H,27,28)(H,31,32)/t10-,11-,12-/m0/s1
AUTLFQDSEDQZHK-SRVKXCTJSA-N
null
C18H32N6O8
null
null
(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carboxybutanamido]acetamido}hexanoic acid
null
{"ca":1}
null
InChI=1S/C21H21IN2O6S/c1-29-19(25)21(13-22)12-16-15-10-6-7-11-17(15)24(18(16)23(21)20(26)30-2)31(27,28)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3/t16-,18+,21+/m1/s1
AUTMBXNWEIMUHG-MMOPVJDHSA-N
[H][C@]12C[C@@](CI)(N(C(=O)OC)[C@@]1([H])N(C1=CC=CC=C21)[S](=O)(=O)C1=CC=CC=C1)C(=O)OC
C21H21IN2O6S
null
null
1,2-dimethyl (2R,3aR,8aS)-8-(benzenesulfonyl)-2-(iodomethyl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole-1,2-dicarboxylate
null
null
null
InChI=1S/C15H23BrN2O2S/c1-17(9-6-12-18-10-3-2-4-11-18)21(19,20)15-8-5-7-14(16)13-15/h5,7-8,13H,2-4,6,9-12H2,1H3
AUTNMPPTDZZKNC-UHFFFAOYSA-N
CN(CCCN1CCCCC1)[S](=O)(=O)C1=CC(Br)=CC=C1
C15H23BrN2O2S
null
null
3-bromo-N-methyl-N-[3-(piperidin-1-yl)propyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C21H16BrF4N3O/c1-5-10(2)30-13-8-15(24)19(16(25)9-13)18-11(3)28-29(4)21(18)27-20-14(22)6-12(23)7-17(20)26/h1,6-10,27H,2-4H3
AUTNXWSLSZOLGB-UHFFFAOYSA-N
CC(OC1=CC(F)=C(C2=C(NC3=C(Br)C=C(F)C=C3F)N(C)N=C2C)C(F)=C1)C#C
C21H16BrF4N3O
null
null
N-(2-bromo-4,6-difluorophenyl)-4-[4-(but-3-yn-2-yloxy)-2,6-difluorophenyl]-1,3-dimethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C16H7Cl3F2N4O/c17-11-4-1-8(7-23-11)13-15(18)24-16(19)25(13)14-9(20)2-3-10(12(14)21)26-6-5-22/h1-4,7H,6H2
AUTQJUVNKGOYFA-UHFFFAOYSA-N
FC1=CC=C(OCC#N)C(F)=C1N1C(Cl)=NC(Cl)=C1C1=CN=C(Cl)C=C1
C16H7Cl3F2N4O
null
null
2-{3-[2,4-dichloro-5-(6-chloropyridin-3-yl)-1H-imidazol-1-yl]-2,4-difluorophenoxy}acetonitrile
null
null
null
InChI=1S/C10H5ClF3NO/c11-8-3-15-9-2-7(10(12,13)14)5(4-16)1-6(8)9/h1-4,15H
AUTUFBXCOSTAIV-UHFFFAOYSA-N
C1=C(C(=CC2=C1C(=CN2)Cl)C(F)(F)F)C=O
C10H5ClF3NO
C1=C(C(=CC2=C1C(=CN2)Cl)C(F)(F)F)C=O
3-chloro-6-(trifluoromethyl)-1H-indole-5-carbaldehyde
3-chloro-6-(trifluoromethyl)-1H-indole-5-carbaldehyde
null
null
null
InChI=1S/C23H26ClNO3S2/c1-4-14-29-22(16-30-19-9-7-18(24)8-10-19)23(26)25-13-12-17-6-11-20(28-5-2)21(15-17)27-3/h1,6-11,15,22H,5,12-14,16H2,2-3H3,(H,25,26)
AUTUUZAIAKUMFC-UHFFFAOYSA-N
CCOC1=C(OC)C=C(CCNC(=O)C(CSC2=CC=C(Cl)C=C2)SCC#C)C=C1
C23H26ClNO3S2
null
null
3-[(4-chlorophenyl)sulfanyl]-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(prop-2-yn-1-ylsulfanyl)propanamide
null
null
null
InChI=1S/C16H25N5O/c1-13-9-15-11-19(5-4-8-22)12-16-10-14(2)21(18-16)7-3-6-20(13)17-15/h9-10,22H,3-8,11-12H2,1-2H3
AUTWKRIECAFUEV-UHFFFAOYSA-N
CC1=CC2=NN1CCCN1N=C(CN(CCCO)C2)C=C1C
C16H25N5O
null
null
3-{6,14-dimethyl-1,5,10,15,16-pentaazatricyclo[10.2.1.1⁵,⁸]hexadeca-6,8(16),12(15),13-tetraen-10-yl}propan-1-ol
null
null
null
InChI=1S/C24H18F3NO2S/c1-16-6-12-21(13-7-16)31(29,30)28-20-14-18-4-2-3-5-22(18)23(15-20)17-8-10-19(11-9-17)24(25,26)27/h2-15,28H,1H3
AUTXTQAUBACETF-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC1=CC2=C(C=CC=C2)C(=C1)C1=CC=C(C=C1)C(F)(F)F
C24H18F3NO2S
null
null
4-methyl-N-{4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl}benzene-1-sulfonamide
null
null
null
InChI=1S/C23H27N5O3/c1-15-7-6-8-16(2)21(15)28-22(24-25-26-28)23(3)12-11-20(29)27(23)14-17-9-10-18(30-4)19(13-17)31-5/h6-10,13H,11-12,14H2,1-5H3
AUTXVAFPLGNKHT-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C)N2C(=NN=N2)C3(CCC(=O)N3CC4=CC(=C(C=C4)OC)OC)C
C23H27N5O3
CC1=C(C(=CC=C1)C)N2C(=NN=N2)C3(CCC(=O)N3CC4=CC(=C(C=C4)OC)OC)C
1-[(3,4-dimethoxyphenyl)methyl]-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
1-[(3,4-dimethoxyphenyl)methyl]-5-[1-(2,6-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-yl]-5-methylpyrrolidin-2-one
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004209","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003031","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C19H18ClFN6O2/c1-26-19(28)27(25-24-26)17-8-4-7-15(21)13(17)11-29-18-22-10-9-16(23-18)12-5-2-3-6-14(12)20/h4-5,7-10,14H,2-3,6,11H2,1H3
AUUCNMOZKWSIBZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=CC(=N2)C2=CCCCC2Cl)C(F)=CC=C1
C19H18ClFN6O2
null
null
1-[2-({[4-(6-chlorocyclohex-1-en-1-yl)pyrimidin-2-yl]oxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H10F3N3O3S/c1-19-9-3-2-7(20-17-9)6-4-8(22-5-6)10-16-11(21-18-10)12(13,14)15/h4-5,7H,2-3H2,1H3
AUUDAKUQIBWTPV-UHFFFAOYSA-N
COC1=NOC(CC1)C1=CSC(=C1)C1=NOC(=N1)C(F)(F)F
C12H10F3N3O3S
null
null
3-methoxy-6-{5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl}-5,6-dihydro-4H-1,2-oxazine
null
null
null
InChI=1S/C20H20N6O6S/c1-4-5-8-33(32,23-11-22)12-25-18(30)16(24-26(7-6-21)19(25)31)17(29)15-13(27)9-20(2,3)10-14(15)28/h27H,7-10,12H2,1-3H3
AUUGBMRMFRSFKB-UHFFFAOYSA-N
CC#CC[S](=O)(CN1C(=O)N(CC#N)N=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C1=O)=NC#N
C20H20N6O6S
null
null
2-(4-{[(but-2-yn-1-yl)(cyanoimino)oxo-λ⁶-sulfanyl]methyl}-6-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)acetonitrile
null
null
null
InChI=1S/C16H21N3O2/c1-11-16(21)19(9-5-8-18(3)4)15-7-6-13(12(2)20)10-14(15)17-11/h6-7,10H,5,8-9H2,1-4H3
AUUIKMYQRQGCDQ-UHFFFAOYSA-N
CN(C)CCCN1C(=O)C(C)=NC2=CC(=CC=C12)C(C)=O
C16H21N3O2
CC1=NC2=C(C=CC(=C2)C(=O)C)N(C1=O)CCCN(C)C
6-acetyl-1-[3-(dimethylamino)propyl]-3-methylquinoxalin-2-one
6-acetyl-1-[3-(dimethylamino)propyl]-3-methyl-1,2-dihydroquinoxalin-2-one
{"alternativeParents":["CHEMONTID:0000119","CHEMONTID:0003671","CHEMONTID:0000067","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000486","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C19H18F2N2O3S2/c1-5-23-17(25)15(16(10(3)22-23)26-11(4)24)14-12-8-9(2)6-7-13(12)27-18(14)28-19(20)21/h6-8,19H,5H2,1-4H3
AUUJQIDFMPVXJI-UHFFFAOYSA-N
CCN1N=C(C)C(OC(C)=O)=C(C2=C(SC(F)F)SC3=CC=C(C)C=C23)C1=O
C19H18F2N2O3S2
null
null
5-{2-[(difluoromethyl)sulfanyl]-5-methyl-1-benzothiophen-3-yl}-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C15H10O13S2.Ga/c16-5-3-7(18)15(30(25,26)27)14-9(5)11(20)12(21)13(28-14)4-1-6(17)10(19)8(2-4)29(22,23)24;/h1-3,16-19,21H,(H,22,23,24)(H,25,26,27);
AUULDJBIKWHFIZ-UHFFFAOYSA-N
[Ga].OC1=CC(=CC(=C1O)[S](O)(=O)=O)C1=C(O)C(=O)C2=C(O)C=C(O)C(=C2O1)[S](O)(=O)=O
C15H10GaO13S2
[Ga].OC1=CC(=CC(=C1O)S(O)(=O)=O)C1=C(O)C(=O)C2=C(O)C=C(O)C(=C2O1)S(O)(=O)=O
null
2-(3,4-dihydroxy-5-sulfophenyl)-3,5,7-trihydroxy-4-oxo-4H-chromene-8-sulfonic acid gallium
null
null
null
InChI=1S/C21H24F4N8O3/c1-5-17(26-27-19(20(24)25)18-15(9-31(3)28-18)35-11-16(22)23)36-10-13-12(2)7-6-8-14(13)33-21(34)32(4)29-30-33/h6-9,16,20H,5,10-11H2,1-4H3
AUULZOXSYIJDAN-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C(F)F)C1=NN(C)C=C1OCC(F)F
C21H24F4N8O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{1-[4-(2,2-difluoroethoxy)-1-methyl-1H-pyrazol-3-yl]-2,2-difluoroethylidene}propanehydrazonate
null
null
null
InChI=1S/C23H27NO6/c1-13(25)24(2)17-9-7-14-11-20(28-4)22(29-5)23(30-6)21(14)15-8-10-18(26)19(27-3)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3/t17-/m0/s1
AUUNODHKWINPRL-KRWDZBQOSA-N
CC(=O)N(C)[C@H]1CCC2=CC(=C(C(=C2C3=C1C=C(C(=O)C=C3)OC)OC)OC)OC
C23H27NO6
CC(=O)N(C)C1CCC2=CC(=C(C(=C2C3=C1C=C(C(=O)C=C3)OC)OC)OC)OC
N-methyl-N-[(7S)-1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
N-methyl-N-[(10S)-3,4,5,13-tetramethoxy-14-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(11),2,4,6,12,15-hexaen-10-yl]acetamide
{"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0003922","CHEMONTID:0003487","CHEMONTID:0000278","CHEMONTID:0003940"],"directParent":"CHEMONTID:0001650","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituen...
null
null
InChI=1S/C33H33F3N8O5/c1-4-25-23(14-20-7-10-42(15-20)31(48)27-28(46)19(3)37-17-38-27)30(47)44-32(40-29(41-44)21-8-11-49-12-9-21)43(25)16-26(45)39-24-6-5-22(13-18(24)2)33(34,35)36/h5-6,8,13-14,17,46H,4,7,9-12,15-16H2,1-3H3,(H,39,45)
AUUOCSKSJDQKGM-UHFFFAOYSA-N
CCC1=C(C=C2CCN(C2)C(=O)C2=NC=NC(C)=C2O)C(=O)N2N=C(N=C2N1CC(=O)NC1=C(C)C=C(C=C1)C(F)(F)F)C1=CCOCC1
C33H33F3N8O5
CCC1=C(C=C2CCN(C2)C(=O)C2=NC=NC(C)=C2O)C(=O)N2N=C(N=C2N1CC(=O)NC1=C(C)C=C(C=C1)C(F)(F)F)C1=CCOCC1
null
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-{[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)pyrrolidin-3-ylidene]methyl}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
null
null
null