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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/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+
AQKZYZQONWDDLS-HNQUOIGGSA-N
C1C/C=C/CCOC(=O)C2=C(CC(=O)C1)C(=C(C=C2O)O)Cl
C16H17ClO5
C1CC=CCCOC(=O)C2=C(CC(=O)C1)C(=C(C=C2O)O)Cl
(6E)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione
12-chloro-13,15-dihydroxy-1,3,4,7,8,9,10,11-octahydro-2-benzoxacyclotridecine-1,10-dione
{"alternativeParents":["CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0003889","CHEMONTID:0000050","CHEMONTID:0003487","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001248","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C13H21NO.HI/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4;/h5-7,9,12H,8,14H2,1-4H3;1H/t12-;/m0./s1
AQLAXCGHPBMFIJ-YDALLXLXSA-N
CC1=C(C(=CC=C1)C)OC[C@@H](C(C)C)N.I
C13H22INO
CC1=C(C(=CC=C1)C)OCC(C(C)C)N.I
(2R)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide
(2R)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine hydroiodide
null
null
null
InChI=1S/C27H34F3NS2/c1-5-10-20(3)15-16-23(6-2)33-26(31-25-14-8-7-11-21(25)4)17-18-32-24-13-9-12-22(19-24)27(28,29)30/h7-9,11-14,17-20,23H,5-6,10,15-16H2,1-4H3/b18-17-,31-26?
AQLBDKGLNIIKPX-YRZOLNIWSA-N
CCCC(C)CCC(CC)SC(\C=C/SC1=CC(=CC=C1)C(F)(F)F)=NC1=C(C)C=CC=C1
C27H34F3NS2
null
null
(2Z)-1-[(6-methylnonan-3-yl)sulfanyl]-N-(2-methylphenyl)-3-{[3-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C26H34N2O2S2/c1-5-8-25(14-11-20(3)6-2)32-26(27-22-10-7-9-21(4)19-22)17-18-31-24-15-12-23(13-16-24)28(29)30/h7,9-10,12-13,15-20,25H,5-6,8,11,14H2,1-4H3/b18-17-,27-26?
AQLCXTMUYWATOC-WFYREYRMSA-N
CCCC(CCC(C)CC)SC(\C=C/SC1=CC=C(C=C1)[N](=O)=O)=NC1=CC(C)=CC=C1
C26H34N2O2S2
null
null
(2Z)-1-[(7-methylnonan-4-yl)sulfanyl]-N-(3-methylphenyl)-3-[(4-nitrophenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C22H16ClF3N2O4/c1-3-28-21(30)18(19(29)20(23)27-28)17-13-7-5-4-6-11(13)8-14-15(17)9-12(10-16(14)31-2)32-22(24,25)26/h4-10,29H,3H2,1-2H3
AQLFVBPUGNNIMN-UHFFFAOYSA-N
CCN1N=C(Cl)C(O)=C(C1=O)C1=C2C=CC=CC2=CC2=C1C=C(OC(F)(F)F)C=C2OC
C22H16ClF3N2O4
null
null
6-chloro-2-ethyl-5-hydroxy-4-[4-methoxy-2-(trifluoromethoxy)anthracen-9-yl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C22H26N2O2/c1-4-11-21(22(25)26-3)20-16-9-8-12-18(20)13-10-17-23-24(2)19-14-6-5-7-15-19/h5-9,11-12,14-17H,4,10,13H2,1-3H3
AQLHQMBSDDQYNN-UHFFFAOYSA-N
CCC=C(C(=O)OC)C1=C(CCC=NN(C)C2=CC=CC=C2)C=CC=C1
C22H26N2O2
null
null
methyl 2-{2-[3-(2-methyl-2-phenylhydrazin-1-ylidene)propyl]phenyl}pent-2-enoate
null
null
null
InChI=1S/C24H30O2S2/c1-23(2,3)19-7-9-21(17(13-19)15-25)27-11-12-28-22-10-8-20(24(4,5)6)14-18(22)16-26/h7-10,13-16H,11-12H2,1-6H3
AQLNMKYCPRCXNK-UHFFFAOYSA-N
CC(C)(C)C1=CC(C=O)=C(SCCSC2=C(C=O)C=C(C=C2)C(C)(C)C)C=C1
C24H30O2S2
null
null
5-tert-butyl-2-({2-[(4-tert-butyl-2-formylphenyl)sulfanyl]ethyl}sulfanyl)benzaldehyde
null
null
null
InChI=1S/C29H38BrN3O5/c1-33(2)11-10-29(34,21-17-26(35-3)32-27(18-21)36-4)24(14-19-8-12-38-13-9-19)23-16-20-15-22(30)6-7-25(20)31-28(23)37-5/h6-7,15-19,24,34H,8-14H2,1-5H3
AQLNRAJCHQFAGO-UHFFFAOYSA-N
CN(C)CCC(C1=CC(=NC(=C1)OC)OC)(C(CC2CCOCC2)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
C29H38BrN3O5
CN(C)CCC(C1=CC(=NC(=C1)OC)OC)(C(CC2CCOCC2)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
2-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,6-dimethoxypyridin-4-yl)-5-(dimethylamino)-1-(oxan-4-yl)pentan-3-ol
2-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,6-dimethoxypyridin-4-yl)-5-(dimethylamino)-1-(oxan-4-yl)pentan-3-ol
null
null
null
InChI=1S/C22H16BrClF3N3O4/c1-2-30-21(33)17(20(32)28-15-11-13(23)8-9-14(15)22(25,26)27)18(19(24)29-30)34-16(31)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,28,32)
AQLPTFQOQJOIDT-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)CC2=CC=CC=C2)=C(C(=O)NC2=C(C=CC(Br)=C2)C(F)(F)F)C1=O
C22H16BrClF3N3O4
null
null
5-{[5-bromo-2-(trifluoromethyl)phenyl]carbamoyl}-3-chloro-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-phenylacetate
null
null
null
InChI=1S/C27H28F3NO2/c1-3-22-24(16-18-10-14-21(15-11-18)33-27(28,29)30)31-25(20-12-13-20)23(4-2)26(22)32-17-19-8-6-5-7-9-19/h5-11,14-15,20H,3-4,12-13,16-17H2,1-2H3
AQLWQHGHVUPEEC-UHFFFAOYSA-N
CCC1=C(OCC2=CC=CC=C2)C(CC)=C(N=C1CC1=CC=C(OC(F)(F)F)C=C1)C1CC1
C27H28F3NO2
null
null
4-(benzyloxy)-2-cyclopropyl-3,5-diethyl-6-{[4-(trifluoromethoxy)phenyl]methyl}pyridine
null
null
null
InChI=1S/C21H25N9O7S3/c1-21(2,3)37-18(36)14(32)24-10(9-7-39-19(22)23-9)13(31)25-11-15(33)30-12(17(34)35)8(5-38-16(11)30)6-40-20-26-27-28-29(20)4/h7,10-11,16H,5-6H2,1-4H3,(H2,22,23)(H,24,32)(H,25,31)(H,34,35)/t10?,11-,16-/m1/s1
AQLYCJZXKDROGR-MKYLOTPESA-N
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(NC(=O)C(=O)OC(C)(C)C)C1=CSC(N)=N1)C(O)=O
C21H25N9O7S3
[H]C12SCC(CSC3=NN=NN3C)=C(N1C(=O)C2NC(=O)C(NC(=O)C(=O)OC(C)(C)C)C1=CSC(N)=N1)C(O)=O
null
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(tert-butoxy)-2-oxoacetamido]acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C21H19NO6S/c22-12-3-1-2-4-17(12)29-21-18-15(26)8-11(23)9-16(18)28-20(19(21)27)10-5-6-13(24)14(25)7-10/h1-9,19-21,23-27H,22H2/t19-,20+,21-/m0/s1
AQMFPOSMOXXYMW-HBMCJLEFSA-N
NC1=C(S[C@@H]2[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C23)C2=CC(O)=C(O)C=C2)C=CC=C1
C21H19NO6S
C1=CC=C(C(=C1)N)SC2C(C(OC3=CC(=CC(=C23)O)O)C4=CC(=C(C=C4)O)O)O
(2R,3S,4S)-4-(2-aminophenyl)sulfanyl-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
(2R,3S,4S)-4-[(2-aminophenyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
null
{"us":1,"wo":1}
null
InChI=1S/C22H28FN5/c1-4-5-6-7-8-16-9-12-18(13-14(16)2)19(17-10-11-17)25-22-27-20(15(3)23)26-21(24)28-22/h9,12-13,15,17,19H,4-6,10-11H2,1-3H3,(H3,24,25,26,27,28)
AQMHURPAEFKPHB-UHFFFAOYSA-N
CCCCC#CC1=C(C)C=C(C=C1)C(NC1=NC(N)=NC(=N1)C(C)F)C1CC1
C22H28FN5
null
null
N2-{cyclopropyl[4-(hex-1-yn-1-yl)-3-methylphenyl]methyl}-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C32H31F4N5O/c1-19-13-23(8-9-27(19)33)28(22-6-7-22)39-30(42)25-15-21(18-41-12-11-40(31(41)37)17-20-4-5-20)14-24(16-25)26-3-2-10-38-29(26)32(34,35)36/h2-3,8-16,20,22,28,37H,4-7,17-18H2,1H3,(H,39,42)/t28-/m0/s1
AQMJUYLNRAQZAV-NDEPHWFRSA-N
CC1=C(C=CC(=C1)[C@H](C2CC2)NC(=O)C3=CC(=CC(=C3)C4=C(N=CC=C4)C(F)(F)F)CN5C=CN(C5=N)CC6CC6)F
C32H31F4N5O
CC1=C(C=CC(=C1)C(C2CC2)NC(=O)C3=CC(=CC(=C3)C4=C(N=CC=C4)C(F)(F)F)CN5C=CN(C5=N)CC6CC6)F
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[3-(cyclopropylmethyl)-2-iminoimidazol-1-yl]methyl]-5-[2-(trifluoromethyl)pyridin-3-yl]benzamide
N-[(S)-cyclopropyl(4-fluoro-3-methylphenyl)methyl]-3-{[3-(cyclopropylmethyl)-2-imino-2,3-dihydro-1H-imidazol-1-yl]methyl}-5-[2-(trifluoromethyl)pyridin-3-yl]benzamide
null
null
null
InChI=1S/C14H13BrF10N2S/c1-2-10(15,5-9-26-6-8(7-27-9)12(18,19)20)28-4-3-11(16,17)13(21,22)14(23,24)25/h6-7H,2-5H2,1H3
AQMKAZXLFJMCLC-UHFFFAOYSA-N
CCC(Br)(CC1=NC=C(C=N1)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)F
C14H13BrF10N2S
null
null
2-{2-bromo-2-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]butyl}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C24H16O2/c1-15-10-12-16(13-11-15)23(25)20-14-21-18-7-4-5-9-22(18)26-24(21)19-8-3-2-6-17(19)20/h2-14H,1H3
AQMKDCYWKIYAMB-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)C1=C2C=CC=CC2=C2OC3=CC=CC=C3C2=C1
C24H16O2
CC1=CC=C(C=C1)C(=O)C2=CC3=C(C4=CC=CC=C42)OC5=CC=CC=C53
(4-methylphenyl)-naphtho[1,2-b][1]benzofuran-5-ylmethanone
8-(4-methylbenzoyl)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C17H14F5IN6O4S2/c1-2-34-13-12(26-14-24-5-9(23)6-29(13)14)27-4-3-10-25-11(7-28(10)15(27)30)33-35(31,32)8-16(18,19)17(20,21)22/h5-7H,2-4,8H2,1H3
AQMKIDRXAPOLKP-UHFFFAOYSA-N
CCSC1=C(N=C2N=CC(I)=CN12)N1CCC2=NC(O[S](=O)(=O)CC(F)(F)C(F)(F)F)=CN2C1=O
C17H14F5IN6O4S2
null
null
6-[3-(ethylsulfanyl)-6-iodoimidazo[1,2-a]pyrimidin-2-yl]-5-oxo-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-2-yl 2,2,3,3,3-pentafluoropropane-1-sulfonate
null
null
null
InChI=1S/C43H73N13O18/c1-19(2)16-23(45)37(67)52-25(10-13-31(47)59)40(70)55-28(17-33(62)63)41(71)50-20(3)34(64)51-24(9-12-30(46)58)38(68)49-22(5)36(66)56-29(18-57)42(72)53-26(11-14-32(60)61)39(69)48-21(4)35(65)54-27(43(73)74)8-6-7-15-44/h19-29,57H,6-18,44-45H2,1-5H3,(H2,46,58)(H2,47,59)(H,48,69)(H,49,68)(H,50,71)(H,51,6...
AQMPETOAWXJWIW-NNMATKCZSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O
C43H73N13O18
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]propanamido]-4-carbamoylbutanamido]propanamido]-3-hydroxypropanamido]-4-carboxybutanamido]propanamido]hexanoic acid
null
null
null
InChI=1S/C15H15NO5/c1-19-12-8-13(20-2)15(16(17)18)14(9-12)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
AQMRXHYKCOUUAT-UHFFFAOYSA-N
COC1=CC(OCC2=CC=CC=C2)=C(C(OC)=C1)[N](=O)=O
C15H15NO5
null
null
1-(benzyloxy)-3,5-dimethoxy-2-nitrobenzene
null
null
null
InChI=1S/C23H23F3N4O2S/c1-22(2,21-28-27-13-19(33(21)31)15-9-5-4-6-10-15)30-14-17(23(24,25)26)20(29-30)16-11-7-8-12-18(16)32-3/h4-12,14,19,27H,13H2,1-3H3
AQMUPLZMBSERHK-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NN(C=C1C(F)(F)F)C(C)(C)C1=NNCC(C2=CC=CC=C2)[S]1=O
C23H23F3N4O2S
null
null
2-{2-[3-(2-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-1-yl]propan-2-yl}-6-phenyl-5,6-dihydro-4H-1λ⁴,3,4-thiadiazin-1-one
null
null
null
InChI=1S/C24H24Br2ClN7O3S/c1-24(2,11-38-5)31-22(36)17-18(12(25)9-14-19(17)30-23(37-4)33(14)3)29-21(35)15-10-16(26)32-34(15)20-13(27)7-6-8-28-20/h6-10H,11H2,1-5H3,(H,29,35)(H,31,36)
AQMUZUBNWVIFOK-UHFFFAOYSA-N
COC1=NC2=C(C(=O)NC(C)(C)CSC)C(NC(=O)C3=CC(Br)=NN3C3=C(Cl)C=CC=N3)=C(Br)C=C2N1C
C24H24Br2ClN7O3S
null
null
6-bromo-5-[3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-2-methoxy-1-methyl-N-[2-methyl-1-(methylsulfanyl)propan-2-yl]-1H-1,3-benzodiazole-4-carboxamide
null
null
null
InChI=1S/C18H16BrNO3/c1-3-23-11-17(18(21)22-2)20-15-7-5-4-6-13(15)14-9-8-12(19)10-16(14)20/h4-11H,3H2,1-2H3/b17-11+
AQNCVOHQUBISJO-GZTJUZNOSA-N
CCO\C=C(\N1C2=CC=CC=C2C2=CC=C(Br)C=C12)C(=O)OC
C18H16BrNO3
null
null
methyl (2E)-2-(2-bromo-9H-carbazol-9-yl)-3-ethoxyprop-2-enoate
null
null
null
InChI=1S/C21H12F7IN2O5/c1-34-7-14(32)31-6-10(19(33)9-2-3-11(22)16(24)15(9)23)18(30-31)8-4-12(35-20(25)26)17(29)13(5-8)36-21(27)28/h2-6,20-21H,7H2,1H3
AQNGJKKJPYAULR-UHFFFAOYSA-N
COCC(=O)N1C=C(C(=O)C2=C(F)C(F)=C(F)C=C2)C(=N1)C1=CC(OC(F)F)=C(I)C(OC(F)F)=C1
C21H12F7IN2O5
COCC(=O)N1C=C(C(=O)C2=C(F)C(F)=C(F)C=C2)C(=N1)C1=CC(OC(F)F)=C(I)C(OC(F)F)=C1
null
1-{3-[3,5-bis(difluoromethoxy)-4-iodophenyl]-4-(2,3,4-trifluorobenzoyl)-1H-pyrazol-1-yl}-2-methoxyethan-1-one
null
null
null
InChI=1S/C13H21N6O7P/c1-3-15-9-7-10(18-12(14)17-9)19(5-16-7)11-8(20)13(2,21)6(26-11)4-25-27(22,23)24/h5-6,8,11,20-21H,3-4H2,1-2H3,(H2,22,23,24)(H3,14,15,17,18)/t6-,8+,11-,13-/m1/s1
AQNGSYSUGJQBKM-HUHPYQOSSA-N
CCNC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@](C)(O)[C@H]3O)C2=NC(N)=N1
C13H21N6O7P
CCNC1=C2N=CN(C3OC(COP(O)(O)=O)C(C)(O)C3O)C2=NC(N)=N1
null
{[(2R,3S,4R,5R)-5-[2-amino-6-(ethylamino)-9H-purin-9-yl]-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy}phosphonic acid
null
null
null
InChI=1S/C14H16F7NO/c1-3-9(4-2)23-11-7-8(22)5-6-10(11)12(15,13(16,17)18)14(19,20)21/h5-7,9H,3-4,22H2,1-2H3
AQNHZXJGHWLAOI-UHFFFAOYSA-N
CCC(CC)OC1=C(C=CC(=C1)N)C(C(F)(F)F)(C(F)(F)F)F
C14H16F7NO
CCC(CC)OC1=C(C=CC(=C1)N)C(C(F)(F)F)(C(F)(F)F)F
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pentan-3-yloxyaniline
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(pentan-3-yloxy)aniline
null
{"jp":1}
null
InChI=1S/C17H15F3N2O2/c18-17(19,20)14-6-7-21-9-13(14)16(23)22-12-8-15(24-10-12)11-4-2-1-3-5-11/h1-7,9,12,15H,8,10H2,(H,22,23)
AQNLRRXFBRCHOR-UHFFFAOYSA-N
FC(F)(F)C1=CC=NC=C1C(=O)NC1COC(C1)C1=CC=CC=C1
C17H15F3N2O2
null
null
N-(5-phenyloxolan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C14H12N2O6S2/c17-13(18)15-9-1-5-11(6-2-9)23(21)24(22)12-7-3-10(4-8-12)16-14(19)20/h1-8,15-16H,(H,17,18)(H,19,20)
AQNMGZINBXCPBQ-UHFFFAOYSA-N
OC(=O)NC1=CC=C(C=C1)[S](=O)[S](=O)C1=CC=C(NC(O)=O)C=C1
C14H12N2O6S2
OC(=O)NC1=CC=C(C=C1)S(=O)S(=O)C1=CC=C(NC(O)=O)C=C1
null
(4-{[4-(carboxyamino)benzenesulfinyl]sulfinyl}phenyl)carbamic acid
null
null
null
InChI=1S/C23H21ClFN5O4/c1-13(2)33-23(32)29(4)15-10-26-22-27-18(12-30(22)11-15)16-9-14(5-6-17(16)25)28(3)21(31)19-7-8-20(24)34-19/h5-13H,1-4H3
AQNMYDHAARRHDA-UHFFFAOYSA-N
CC(C)OC(=O)N(C)C1=CN2C=C(N=C2N=C1)C3=C(C=CC(=C3)N(C)C(=O)C4=CC=C(O4)Cl)F
C23H21ClFN5O4
CC(C)OC(=O)N(C)C1=CN2C=C(N=C2N=C1)C3=C(C=CC(=C3)N(C)C(=O)C4=CC=C(O4)Cl)F
propan-2-yl N-[2-[5-[(5-chlorofuran-2-carbonyl)-methylamino]-2-fluorophenyl]imidazo[1,2-a]pyrimidin-6-yl]-N-methylcarbamate
propan-2-yl N-{2-[2-fluoro-5-(N-methyl5-chlorofuran-2-amido)phenyl]imidazo[1,2-a]pyrimidin-6-yl}-N-methylcarbamate
null
{"wo":1,"us":1}
null
InChI=1S/C17H12F8N4O3S/c1-3-33(31,32)11-4-9(16(20,21)22)5-27-13(11)29-8(2)12-26-6-10(7-28(12)14(29)30)15(18,19)17(23,24)25/h4-7H,3H2,1-2H3
AQNPHHZJFPUEDZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C(F)(F)F)N1C(C)=C2N=CC(=CN2C1=O)C(F)(F)C(F)(F)F
C17H12F8N4O3S
CCS(=O)(=O)C1=C(N=CC(=C1)C(F)(F)F)N1C(C)=C2N=CC(=CN2C1=O)C(F)(F)C(F)(F)F
null
7-[3-(ethanesulfonyl)-5-(trifluoromethyl)pyridin-2-yl]-8-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C22H22FN5O4/c1-5-14-6-7-15(19(10-14)30-4)21-24-20(12-32-21)31-11-16-13(2)17(23)8-9-18(16)28-22(29)27(3)25-26-28/h6-10,12H,5,11H2,1-4H3
AQNXKEROUZLOHT-UHFFFAOYSA-N
CCC1=CC(OC)=C(C=C1)C1=NC(OCC2=C(C=CC(F)=C2C)N2N=NN(C)C2=O)=CO1
C22H22FN5O4
null
null
1-[2-({[2-(4-ethyl-2-methoxyphenyl)-1,3-oxazol-4-yl]oxy}methyl)-4-fluoro-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H25N3O3/c1-14(2,3)20-13(18)17(9-10-19-4)12-5-7-16(11-15)8-6-12/h12H,5-10H2,1-4H3
AQNZEMPEFSZNCD-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(CCOC)C1CCN(CC1)C#N
C14H25N3O3
CC(C)(C)OC(=O)N(CCOC)C1CCN(CC1)C#N
tert-butyl N-(1-cyanopiperidin-4-yl)-N-(2-methoxyethyl)carbamate
tert-butyl N-(1-cyanopiperidin-4-yl)-N-(2-methoxyethyl)carbamate
null
{"wo":1}
null
InChI=1S/C16H15ClF2N2O4/c1-21-15(23)11(6-20-21)13(22)9-3-4-12(16(17,18)19)14-10(9)5-8(25-14)7-24-2/h3-4,6,8,23H,5,7H2,1-2H3
AQOACSLCZAAQAT-UHFFFAOYSA-N
COCC1CC2=C(C=CC(=C2O1)C(F)(F)Cl)C(=O)C1=C(O)N(C)N=C1
C16H15ClF2N2O4
null
null
4-[7-(chlorodifluoromethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carbonyl]-1-methyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C23H25Br2F2NS2/c1-4-5-11-19(15(2)3)30-21(28-18-10-7-9-17(26)23(18)27)13-14-29-20-12-6-8-16(24)22(20)25/h6-10,12-15,19H,4-5,11H2,1-3H3/b14-13+,28-21?
AQOAIYIXBLFVQJ-NZNNBRTISA-N
CCCCC(SC(\C=C\SC1=C(Br)C(Br)=CC=C1)=NC1=C(F)C(F)=CC=C1)C(C)C
C23H25Br2F2NS2
null
null
(2E)-3-[(2,3-dibromophenyl)sulfanyl]-N-(2,3-difluorophenyl)-1-[(2-methylheptan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H23FN2O4S/c1-6-8-15-18(28-21(26)27-7-2)17(20(25)24(5)23-15)16-12(4)29-19-11(3)9-13(22)10-14(16)19/h9-10H,6-8H2,1-5H3
AQOAOHRTFKQILI-UHFFFAOYSA-N
CCCC1=NN(C)C(=O)C(C2=C(C)SC3=C(C)C=C(F)C=C23)=C1OC(=O)OCC
C21H23FN2O4S
null
null
ethyl 5-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)-1-methyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C17H17N3O3S/c1-24(22,23)20-17(21)14-12-8-3-2-5-11(12)9-13-15(14)19-16(18-13)10-6-4-7-10/h2-3,5,8-10H,4,6-7H2,1H3,(H,18,19)(H,20,21)
AQOBZYODPXHHMS-UHFFFAOYSA-N
C[S](=O)(=O)NC(=O)C1=C2NC(=NC2=CC2=CC=CC=C12)C1CCC1
C17H17N3O3S
null
null
2-cyclobutyl-N-methanesulfonyl-1H-naphtho[2,3-d]imidazole-9-carboxamide
null
null
null
InChI=1S/C19H11BrCl2FN5O3S/c1-2-32(30,31)14-7-10(9-5-12(21)16(23)13(22)6-9)8-24-18(14)28-19(29)11-3-4-15(20)25-17(11)26-27-28/h3-8H,2H2,1H3
AQOCHEDLZZDICB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(Cl)=C(F)C(Cl)=C1)N1N=NC2=NC(Br)=CC=C2C1=O
C19H11BrCl2FN5O3S
null
null
7-bromo-3-[5-(3,5-dichloro-4-fluorophenyl)-3-(ethanesulfonyl)pyridin-2-yl]-3H,4H-pyrido[2,3-d][1,2,3]triazin-4-one
null
null
null
InChI=1S/C23H22ClF3N6O3/c1-4-6-21-28-20(24)12-32(21)15-9-10-18(14(2)11-15)35-13-16-17(33-22(34)31(3)29-30-33)7-5-8-19(16)36-23(25,26)27/h5,7-12H,4,6,13H2,1-3H3
AQOCLQDGCHCSTI-UHFFFAOYSA-N
CCCC1=NC(Cl)=CN1C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H22ClF3N6O3
null
null
1-(2-{[4-(4-chloro-2-propyl-1H-imidazol-1-yl)-2-methylphenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H25N5O2/c1-16-8-9-26-15-22(16)18-4-7-23-19(13-18)14-28-25(30-23)29-20-5-6-21(17(2)12-20)24(31)27-10-11-32-3/h4-9,12-15H,10-11H2,1-3H3,(H,27,31)(H,28,29,30)
AQOHWMSUQSXWQF-UHFFFAOYSA-N
COCCNC(=O)C1=C(C)C=C(NC2=NC3=C(C=N2)C=C(C=C3)C2=CN=CC=C2C)C=C1
C25H25N5O2
null
null
N-(2-methoxyethyl)-2-methyl-4-{[6-(4-methylpyridin-3-yl)quinazolin-2-yl]amino}benzamide
null
null
null
InChI=1S/C27H45N5O2/c1-17(2)7-6-8-18(3)20-9-10-21-19(15-24-29-31-32-30-24)22(11-13-26(20,21)4)27(5)14-12-25(34)28-16-23(27)33/h17-22H,6-16H2,1-5H3,(H,28,34)(H,29,30,31,32)/t18-,19+,20-,21+,22+,26-,27-/m1/s1
AQOLYKRQRQKVEO-OLZFZNDLSA-N
[H][C@@]1(CC[C@@]2([H])[C@H](CC3=NN=NN3)[C@]([H])(CC[C@]12C)[C@@]1(C)CCC(=O)NCC1=O)[C@H](C)CCCC(C)C
C27H45N5O2
[H]C1(CCC2([H])C(CC3=NN=NN3)C([H])(CCC12C)C1(C)CCC(=O)NCC1=O)C(C)CCCC(C)C
null
(5R)-5-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(1H-1,2,3,4-tetrazol-5-yl)methyl]-octahydro-1H-inden-5-yl]-5-methylazepane-2,6-dione
null
null
null
InChI=1S/C30H36N2O6S/c1-18-16-37-30(2,38-18)17-32-28(19-10-12-36-13-11-19)31-15-23(29(32)35)26(34)24-25(33)20-8-9-21(14-20)27(24)39-22-6-4-3-5-7-22/h3-7,15,18-21,27,33H,8-14,16-17H2,1-2H3
AQOMUAMYGUOYCI-UHFFFAOYSA-N
CC1COC(C)(CN2C(=O)C(=CN=C2C2CCOCC2)C(=O)C2=C(O)C3CCC(C3)C2SC2=CC=CC=C2)O1
C30H36N2O6S
CC1COC(C)(CN2C(=O)C(=CN=C2C2CCOCC2)C(=O)C2=C(O)C3CCC(C3)C2SC2=CC=CC=C2)O1
null
3-[(2,4-dimethyl-1,3-dioxolan-2-yl)methyl]-5-[2-hydroxy-4-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-2-(oxan-4-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C15H13ClN2O/c1-11-3-2-4-13(9-11)15(19)18-17-10-12-5-7-14(16)8-6-12/h2-10H,1H3,(H,18,19)/b17-10-
AQONDWGIZLRLOQ-YVLHZVERSA-N
CC1=CC=CC(=C1)C(=O)N\N=C/C1=CC=C(Cl)C=C1
C15H13ClN2O
CC1=CC=CC(=C1)C(=O)NN=CC2=CC=C(C=C2)Cl
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-methylbenzamide
N'-[(1Z)-(4-chlorophenyl)methylidene]-3-methylbenzohydrazide
null
null
null
InChI=1S/C28H32O7/c1-6-9-22-24(13-11-21(19(4)29)27(22)34-14-7-2)33-16-8-15-32-23-12-10-20-17-25(28(30)31-5)35-26(20)18(23)3/h7,10-13,17H,2,6,8-9,14-16H2,1,3-5H3
AQOPPKWGWGCIGG-UHFFFAOYSA-N
CCCC1=C(C=CC(=C1OCC=C)C(=O)C)OCCCOC2=C(C3=C(C=C2)C=C(O3)C(=O)OC)C
C28H32O7
CCCC1=C(C=CC(=C1OCC=C)C(=O)C)OCCCOC2=C(C3=C(C=C2)C=C(O3)C(=O)OC)C
methyl 6-[3-(4-acetyl-3-prop-2-enoxy-2-propylphenoxy)propoxy]-7-methyl-1-benzofuran-2-carboxylate
methyl 6-{3-[4-acetyl-3-(prop-2-en-1-yloxy)-2-propylphenoxy]propoxy}-7-methyl-1-benzofuran-2-carboxylate
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0004805","CHEMONTID:0000301","CHEMONTID:0000119","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000128","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"fi":1,"us":1}
null
InChI=1S/C47H28N2O/c1-5-18-41-34(13-1)35-14-2-6-19-42(35)48(41)30-23-25-32-33-26-24-31(49-43-20-7-3-15-36(43)37-16-4-8-21-44(37)49)28-40(33)47(39(32)27-30)38-17-9-11-29-12-10-22-45(50-47)46(29)38/h1-28H
AQOPTSCILGOUNA-UHFFFAOYSA-N
O1C2=CC=CC3=C2C(=CC=C3)C11C2=CC(=CC=C2C2=CC=C(C=C12)N1C2=CC=CC=C2C2=CC=CC=C12)N1C2=CC=CC=C2C2=CC=CC=C12
C47H28N2O
null
null
9-[7-(9H-carbazol-9-yl)-3'-oxaspiro[fluorene-9,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),4',6',8'(12'),9'-pentaen-2-yl]-9H-carbazole
null
null
null
InChI=1S/C20H16BrF3N4O4S3/c1-3-27-13(11-6-5-7-12(8-11)34(30)20(22,23)24)9-25-15(17(27)29)16-18(35(31,32)4-2)28-10-14(21)33-19(28)26-16/h5-10H,3-4H2,1-2H3
AQOQTXRNMHDNAB-UHFFFAOYSA-N
CCN1C(=O)C(=NC=C1C1=CC(=CC=C1)[S](=O)C(F)(F)F)C1=C(N2C=C(Br)SC2=N1)[S](=O)(=O)CC
C20H16BrF3N4O4S3
null
null
3-[2-bromo-5-(ethanesulfonyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1-ethyl-6-(3-trifluoromethanesulfinylphenyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C28H30N2O4.2Br.2Cl.Co/c1-31-25-15-21(19-29-11-7-5-8-12-29)23(17-27(25)33-3)24-18-28(34-4)26(32-2)16-22(24)20-30-13-9-6-10-14-30;;;;;/h5-18H,19-20H2,1-4H3;;;;;/q+2;4*-1;+2
AQOUQNNNUGAZQT-UHFFFAOYSA-N
[Cl-][Co++]([Cl-])([Br-])[Br-].COC1=CC(C[N+]2=CC=CC=C2)=C(C=C1OC)C1=C(C[N+]2=CC=CC=C2)C=C(OC)C(OC)=C1 |c:12,14,16,18,23,28,30,39,t:6,10,26,33,(7.32,3.08,;7.32,1.54,;7.32,,;5.78,1.54,;8.86,1.54,;3.08,5.95,;4.62,5.95,;5.39,7.29,;4.62,8.62,;5.39,9.95,;4.62,11.29,;3.08,11.29,;2.31,12.62,;.77,12.62,;,11.29,;.77,9.95,;2.31,9...
C28H30Br2Cl2CoN2O4
null
null
null
null
null
null
InChI=1S/C14H15NO/c1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14/h1-6,9,14-15H,7-8,10H2/t14-/m1/s1
AQOVYDDILDIECZ-CQSZACIVSA-N
C1CO[C@H](CN1)C2=CC3=CC=CC=C3C=C2
C14H15NO
C1COC(CN1)C2=CC3=CC=CC=C3C=C2
(2S)-2-naphthalen-2-ylmorpholine
(2S)-2-(naphthalen-2-yl)morpholine
null
null
null
InChI=1S/C23H16F4N4O5S2/c1-30(2)38(34,35)22-20(29-19-11-14(8-9-31(19)22)13-4-3-5-15(24)10-13)21-28-17-12-16(6-7-18(17)36-21)37(32,33)23(25,26)27/h3-12H,1-2H3
AQOWVITZZOZPFY-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC(F)=CC=C1)C1=NC2=CC(=CC=C2O1)[S](=O)(=O)C(F)(F)F
C23H16F4N4O5S2
null
null
7-(3-fluorophenyl)-N,N-dimethyl-2-(5-trifluoromethanesulfonyl-1,3-benzoxazol-2-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H16ClF9N6/c22-14-2-1-3-15(9-14)34-18-33-7-5-16(35-18)13-4-6-32-17(8-13)37(12-21(29,30)31)36(10-19(23,24)25)11-20(26,27)28/h1-9H,10-12H2,(H,33,34,35)
AQOXVGTUXMVSLP-UHFFFAOYSA-N
FC(F)(F)CN(CC(F)(F)F)N(CC(F)(F)F)C1=CC(=CC=N1)C1=NC(NC2=CC(Cl)=CC=C2)=NC=C1
C21H16ClF9N6
FC(F)(F)CN(CC(F)(F)F)N(CC(F)(F)F)C1=CC(=CC=N1)C1=NC(NC2=CC(Cl)=CC=C2)=NC=C1
null
N-(3-chlorophenyl)-4-{2-[1,2,2-tris(2,2,2-trifluoroethyl)hydrazin-1-yl]pyridin-4-yl}pyrimidin-2-amine
null
null
null
InChI=1S/C24H27BrN2O5S/c1-3-32-24(29)21-13-18(21)14-27-22-10-9-20(12-17(22)6-11-23(27)28)26(2)33(30,31)15-16-4-7-19(25)8-5-16/h4-5,7-10,12,18,21H,3,6,11,13-15H2,1-2H3
AQPFSOIDJXCUHO-UHFFFAOYSA-N
CCOC(=O)C1CC1CN1C(=O)CCC2=CC(=CC=C12)N(C)[S](=O)(=O)CC1=CC=C(Br)C=C1
C24H27BrN2O5S
null
null
ethyl 2-({6-[N-methyl(4-bromophenyl)methanesulfonamido]-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl}methyl)cyclopropane-1-carboxylate
null
null
null
InChI=1S/C17H10Cl2F3N3O3/c18-16(19,27-13(26)9-12-6-1-2-7-23-12)11-5-3-4-10(8-11)14-24-15(28-25-14)17(20,21)22/h1-8H,9H2
AQPGMAXEOJOHQE-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC(=CC=C1)C(Cl)(Cl)OC(=O)CC1=CC=CC=N1
C17H10Cl2F3N3O3
null
null
dichloro({3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methyl 2-(pyridin-2-yl)acetate
null
null
null
InChI=1S/C30H42ClNO2S2/c1-22(2)13-9-8-10-14-23(3)36-29(19-20-35-28-18-17-24(33-7)21-25(28)31)32-26-15-11-12-16-27(26)34-30(4,5)6/h11-12,15-23H,8-10,13-14H2,1-7H3/b20-19+,32-29?
AQPGTXDQZKLCAH-WEVNSRRJSA-N
COC1=CC(Cl)=C(S\C=C\C(SC(C)CCCCCC(C)C)=NC2=C(OC(C)(C)C)C=CC=C2)C=C1
C30H42ClNO2S2
null
null
(2E)-N-[2-(tert-butoxy)phenyl]-3-[(2-chloro-4-methoxyphenyl)sulfanyl]-1-[(8-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/Cl6Te.Ni/c1-7(2,3,4,5)6;/q-2;+2
AQPHQBXUYJSWQF-UHFFFAOYSA-N
[Ni++].[Cl-][Te+4]([Cl-])([Cl-])([Cl-])([Cl-])[Cl-]
Cl6NiTe
null
null
null
null
null
null
InChI=1S/C47H50N4O.Pt/c1-10-41-46(33-15-13-12-14-16-33)42(11-2)51(49-41)36-25-34(31(5)6)26-38(28-36)52-37-18-19-39-40-24-32(23-30(3)4)17-20-43(40)50(44(39)29-37)45-27-35(21-22-48-45)47(7,8)9;/h12-22,24-27,30-31H,10-11,23H2,1-9H3;/q-2;+2
AQPMAXPMZFPTKM-UHFFFAOYSA-N
CCC1=C(C(=NN1C2=[C-]C(=CC(=C2)C(C)C)OC3=[C-]C4=C(C=C3)C5=C(N4C6=NC=CC(=C6)C(C)(C)C)C=CC(=C5)CC(C)C)CC)C7=CC=CC=C7.[Pt+2]
C47H50N4OPt
CCC1=C(C(=NN1C2=[C-]C(=CC(=C2)C(C)C)OC3=[C-]C4=C(C=C3)C5=C(N4C6=NC=CC(=C6)C(C)(C)C)C=CC(=C5)CC(C)C)CC)C7=CC=CC=C7.[Pt+2]
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylbenzene-2-id-1-yl]oxy-6-(2-methylpropyl)-1H-carbazol-1-ide;platinum(2+)
null
null
null
null
InChI=1S/C24H37NO2Si/c1-6-7-8-12-15-21-16-23(28(3,4)5)24(25-22(21)17-26)19(2)27-18-20-13-10-9-11-14-20/h9-11,13-14,16,19,26H,6-8,12,15,17-18H2,1-5H3/t19-/m0/s1
AQPMMTVNKHKQQG-IBGZPJMESA-N
CCCCCCC1=CC(=C(N=C1CO)[C@H](C)OCC1=CC=CC=C1)[Si](C)(C)C
C24H37NO2Si
CCCCCCC1=CC(=C(N=C1CO)C(C)OCC1=CC=CC=C1)[Si](C)(C)C
null
{6-[(1S)-1-(benzyloxy)ethyl]-3-hexyl-5-(trimethylsilyl)pyridin-2-yl}methanol
null
null
null
InChI=1S/C23H22Cl2N4O4S/c1-4-31-19-8-6-7-18(29-23(30)28(3)26-27-29)15(19)13-32-20-10-9-14(11-16(20)24)21-12-17(25)22(33-21)34-5-2/h6-12H,4-5,13H2,1-3H3
AQPNPSWZSLRCSL-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(O1)SCC
C23H22Cl2N4O4S
null
null
1-[2-({2-chloro-4-[4-chloro-5-(ethylsulfanyl)furan-2-yl]phenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C45H54BNO4SSi2/c1-35-24-28-40(29-25-35)52(48,49)47(32-36-26-27-37-18-16-17-19-38(37)30-36)33-39(46-50-44(2,3)45(4,5)51-46)31-43(54(8,9)42-22-14-11-15-23-42)34-53(6,7)41-20-12-10-13-21-41/h10-30,33-34H,31-32H2,1-9H3/b39-33+,43-34+
AQPOLFTWNBGJHH-VTIDIXIXSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N(CC1=CC2=C(C=CC=C2)C=C1)\C=C(/C\C(=C/[Si](C)(C)C1=CC=CC=C1)[Si](C)(C)C1=CC=CC=C1)B1OC(C)(C)C(C)(C)O1
C45H54BNO4SSi2
null
null
N-[(1Z,4E)-4,5-bis[dimethyl(phenyl)silyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,4-dien-1-yl]-4-methyl-N-[(naphthalen-2-yl)methyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C21H18Cl2F3N3O3/c1-28(2)19(30)29-5-6-31-18-7-12(3-4-17(18)29)16-11-20(32-27-16,21(24,25)26)13-8-14(22)10-15(23)9-13/h3-4,7-10H,5-6,11H2,1-2H3
AQPRQJIGAIMZOO-UHFFFAOYSA-N
CN(C)C(=O)N1CCOC2=CC(=CC=C12)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C21H18Cl2F3N3O3
null
null
7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N,N-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
null
null
null
InChI=1S/C12H8ClF4N3O4/c1-23-9(21)4-24-20-10(6(14)2-5(13)11(20)22)7-3-8(19-18-7)12(15,16)17/h2-3H,4H2,1H3,(H,18,19)
AQPWBXDEZKSNKL-UHFFFAOYSA-N
COC(=O)CON1C(=O)C(Cl)=CC(F)=C1C1=NNC(=C1)C(F)(F)F
C12H8ClF4N3O4
null
null
methyl 2-({3-chloro-5-fluoro-2-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-dihydropyridin-1-yl}oxy)acetate
null
null
null
InChI=1S/C23H25N3O6S/c1-3-32-17-9-7-15(8-10-17)19-14-25-20(22(28)18(13-24)21(27)16-5-6-16)23(29)26(19)11-12-33(30,31)4-2/h7-10,14,16,27H,3-6,11-12H2,1-2H3
AQPXZAGYFZTOOJ-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C1=CN=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1CC[S](=O)(=O)CC
C23H25N3O6S
null
null
3-cyclopropyl-2-{4-[2-(ethanesulfonyl)ethyl]-5-(4-ethoxyphenyl)-3-oxo-3,4-dihydropyrazine-2-carbonyl}-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C120H193N25O31/c1-26-64(18)90(123)111(166)125-54-88(153)127-84(56-146)110(165)140-96(67(21)29-4)116(171)141-94(65(19)27-2)114(169)126-69(23)100(155)129-80(52-74-41-43-75(150)44-42-74)105(160)136-85(57-147)109(164)132-82(51-73-39-35-32-36-40-73)107(162)145-99(71(25)149)119(174)143-97(68(22)30-5)117(172)142-95(6...
AQQAISXHAZKYJO-PBWKPDKTSA-N
CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O...
C120H193N25O31
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S,3S)-2-amino-3-methylpentanamido]acetamido}-3-hydroxypropanamido]-3-methylpentanamido]-3-methylpentanamido]propanamido]-3-(4-hydroxyp...
null
null
null
InChI=1S/C23H17ClF8N6O3S/c1-10-5-4-6-15(38-21(39)36(3)34-35-38)12(10)9-42-17-8-14(24)16(7-13(17)22(27,28)29)37-19(40-20(25)26)18(11(2)33-37)41-23(30,31)32/h4-8,20H,9H2,1-3H3
AQQCCZDSEMKZRK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(N3N=C(C)C(OC(F)(F)F)=C3OC(F)F)C(Cl)=C2)C(F)(F)F)C(C)=CC=C1
C23H17ClF8N6O3S
null
null
1-{2-[({5-chloro-4-[5-(difluoromethoxy)-3-methyl-4-(trifluoromethoxy)-1H-pyrazol-1-yl]-2-(trifluoromethyl)phenyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H63N11O19/c37-9-3-1-5-18(41-32(61)23(14-50)46-34(63)22(13-49)44-28(57)17(39)12-48)29(58)42-20(7-8-26(53)54)31(60)40-19(6-2-4-10-38)30(59)45-25(16-52)35(64)47-24(15-51)33(62)43-21(36(65)66)11-27(55)56/h17-25,48-52H,1-16,37-39H2,(H,40,60)(H,41,61)(H,42,58)(H,43,62)(H,44,57)(H,45,59)(H,46,63)(H,47,64)(H,53,54)...
AQQGRIZRXCBBLP-UMTCVLDUSA-N
NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O
C36H63N11O19
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]hexanamido]-4-carboxybutanamido]hexanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanedioic acid
null
null
null
InChI=1S/C22H16O3/c23-22-16-8-3-4-9-17(16)24-19-10-5-11-20(21(19)22)25-18-13-12-14-6-1-2-7-15(14)18/h1-11,18H,12-13H2
AQQGXXJHTOLHPX-UHFFFAOYSA-N
O=C1C2=CC=CC=C2OC2=CC=CC(OC3CCC4=CC=CC=C34)=C12
C22H16O3
null
null
1-(2,3-dihydro-1H-inden-1-yloxy)-9H-xanthen-9-one
null
null
null
InChI=1S/C18H24N2O/c1-6-21-16-11-19-12-20-17(16)13(2)14-8-7-9-15(10-14)18(3,4)5/h7-13H,6H2,1-5H3
AQQHMTMNMJKDGK-UHFFFAOYSA-N
CCOC1=CN=CN=C1C(C)C1=CC(=CC=C1)C(C)(C)C
C18H24N2O
null
null
4-[1-(3-tert-butylphenyl)ethyl]-5-ethoxypyrimidine
null
null
null
InChI=1S/C17H11N5O2/c1-11-8-20-17(21-9-11)24-16-12(7-18)5-6-19-15(16)14-4-2-3-13(10-23)22-14/h2-6,8-10H,1H3
AQQIQGWLHWNKRV-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=CC=C2C#N)C2=CC=CC(C=O)=N2)N=C1
C17H11N5O2
null
null
6'-formyl-3-[(5-methylpyrimidin-2-yl)oxy]-[2,2'-bipyridine]-4-carbonitrile
null
null
null
InChI=1S/C21H17N3O2/c1-14(26)16-5-3-7-18(11-16)20-12-22-21-9-8-19(23-24(20)21)17-6-2-4-15(10-17)13-25/h2-12,25H,13H2,1H3
AQQNAHOSRQOSPU-UHFFFAOYSA-N
CC(=O)C1=CC=CC(=C1)C1=CN=C2C=CC(=NN12)C1=CC(CO)=CC=C1
C21H17N3O2
CC(=O)C1=CC=CC(=C1)C2=CN=C3N2N=C(C=C3)C4=CC(=CC=C4)CO
1-[3-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone
1-(3-{6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethan-1-one
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0004147","CHEMONTID:0002327","CHEMONTID:0000119","CHEMONTID:0000033","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000...
null
null
InChI=1S/C25H26N4O2/c1-17(2)21-11-9-19(10-12-21)14-26-22-13-23(30)29(25-24(22)18(3)27-16-28-25)31-15-20-7-5-4-6-8-20/h4-13,16-17,26H,14-15H2,1-3H3
AQQNSTUDQOUWMW-UHFFFAOYSA-N
CC(C)C1=CC=C(CNC2=CC(=O)N(OCC3=CC=CC=C3)C3=NC=NC(C)=C23)C=C1
C25H26N4O2
CC1=C2C(=CC(=O)N(C2=NC=N1)OCC3=CC=CC=C3)NCC4=CC=C(C=C4)C(C)C
4-methyl-8-phenylmethoxy-5-[(4-propan-2-ylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one
8-(benzyloxy)-4-methyl-5-({[4-(propan-2-yl)phenyl]methyl}amino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
null
{"ep":1,"tw":1,"us":1}
null
InChI=1S/C35H42F2N2O5/c1-5-8-23(3)39(20-24-9-7-10-28(18-24)43-4)32(40)22-38-21-29(26-13-16-30(36)31(37)19-26)33(35(41)42)34(38)25-11-14-27(15-12-25)44-17-6-2/h7,9-16,18-19,23,29,33-34H,5-6,8,17,20-22H2,1-4H3,(H,41,42)/t23?,29-,33-,34+/m1/s1
AQQNWTWGLMOBBH-HSGVKXMZSA-N
CCCOC1=CC=C(C=C1)[C@H]1[C@@H]([C@H](CN1CC(=O)N(CC1=CC(OC)=CC=C1)C(C)CCC)C1=CC(F)=C(F)C=C1)C(O)=O
C35H42F2N2O5
null
null
(2R,3R,4S)-4-(3,4-difluorophenyl)-1-({[(3-methoxyphenyl)methyl](pentan-2-yl)carbamoyl}methyl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C15H10F4N2O3S/c1-25-13-11(16)10-8(12(22)24-13)3-2-4-9(10)23-14-20-5-7(6-21-14)15(17,18)19/h2-6,11,13H,1H3
AQQOTYDNDWKSFV-UHFFFAOYSA-N
CSC1OC(=O)C2=CC=CC(OC3=NC=C(C=N3)C(F)(F)F)=C2C1F
C15H10F4N2O3S
null
null
4-fluoro-3-(methylsulfanyl)-5-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C17H16N2O2/c1-2-21-17(20)16-15(12-8-4-3-5-9-12)18-13-10-6-7-11-14(13)19-16/h3-11,15,18H,2H2,1H3
AQQZLQIAHCLMOG-UHFFFAOYSA-N
CCOC(=O)C1=NC2=CC=CC=C2NC1C3=CC=CC=C3
C17H16N2O2
CCOC(=O)C1=NC2=CC=CC=C2NC1C3=CC=CC=C3
ethyl 3-phenyl-3,4-dihydroquinoxaline-2-carboxylate
ethyl 3-phenyl-3,4-dihydroquinoxaline-2-carboxylate
{"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0001673","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0003633","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000486","intermediateNodes":[...
null
null
InChI=1S/C24H19ClN4O4/c25-21-11-19-16(13-26-21)10-20(33-19)24(32)27-12-15-9-23(31)29(14-15)18-6-4-17(5-7-18)28-8-2-1-3-22(28)30/h1-8,10-11,13,15H,9,12,14H2,(H,27,32)
AQRATXWYDUZBMZ-UHFFFAOYSA-N
C1C(CN(C1=O)C2=CC=C(C=C2)N3C=CC=CC3=O)CNC(=O)C4=CC5=CN=C(C=C5O4)Cl
C24H19ClN4O4
C1C(CN(C1=O)C2=CC=C(C=C2)N3C=CC=CC3=O)CNC(=O)C4=CC5=CN=C(C=C5O4)Cl
6-chloro-N-[[5-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-3-yl]methyl]furo[3,2-c]pyridine-2-carboxamide
6-chloro-N-({5-oxo-1-[4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]pyrrolidin-3-yl}methyl)furo[3,2-c]pyridine-2-carboxamide
{"alternativeParents":["CHEMONTID:0001326","CHEMONTID:0004409","CHEMONTID:0004817","CHEMONTID:0004758","CHEMONTID:0001160","CHEMONTID:0004532","CHEMONTID:0000367","CHEMONTID:0003031","CHEMONTID:0001030","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:000016...
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C33H51N7O7/c1-21(2)26-19-45-14-10-9-13-40-18-23(35-20-40)16-24(28(41)36-26)37-30(43)38-25(29(42)46-32(3,4)5)15-22-11-12-27(34-17-22)39-31(44)47-33(6,7)8/h11-12,17-18,20-21,24-26H,9-10,13-16,19H2,1-8H3,(H,36,41)(H,34,39,44)(H2,37,38,43)/t24-,25+,26-/m1/s1
AQRAUDMBOOFOHM-UODIDJSMSA-N
CC(C)[C@H]1COCCCCN2C=C(C[C@H](C(=O)N1)NC(=O)N[C@@H](CC3=CN=C(C=C3)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=C2
C33H51N7O7
CC(C)C1COCCCCN2C=C(CC(C(=O)N1)NC(=O)NC(CC3=CN=C(C=C3)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=C2
tert-butyl (2S)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-11-yl]carbamoylamino]propanoate
tert-butyl (2S)-3-(6-{[(tert-butoxy)carbonyl]amino}pyridin-3-yl)-2-({[(8S,11R)-10-oxo-8-(propan-2-yl)-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-11-yl]carbamoyl}amino)propanoate
null
{"in":1,"us":9}
null
InChI=1S/C19H20N4O3S/c1-3-16(24)13(11-20)17(25)14-12-22-18(15-7-5-6-8-21-15)23(19(14)26)9-10-27-4-2/h5-8,12,24H,3-4,9-10H2,1-2H3
AQRCVGNUTSSVRL-UHFFFAOYSA-N
CCSCCN1C(=O)C(=CN=C1C1=CC=CC=N1)C(=O)C(C#N)=C(O)CC
C19H20N4O3S
null
null
2-{1-[2-(ethylsulfanyl)ethyl]-6-oxo-2-(pyridin-2-yl)-1,6-dihydropyrimidine-5-carbonyl}-3-hydroxypent-2-enenitrile
null
null
null
InChI=1S/C22H22BrF2N7O3/c1-4-13-11-31(5-2)27-19(13)14-9-10-18(26-20(14)23)34-12-15-16(32-22(33)30(3)28-29-32)7-6-8-17(15)35-21(24)25/h6-11,21H,4-5,12H2,1-3H3
AQRDLAFOYFEYKS-UHFFFAOYSA-N
CCN1C=C(CC)C(=N1)C1=CC=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)N=C1Br
C22H22BrF2N7O3
null
null
1-[2-({[6-bromo-5-(1,4-diethyl-1H-pyrazol-3-yl)pyridin-2-yl]oxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H18O2Se/c1-12(18)15-10-11-17(2,19-15)20-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,15H,10-11H2,1-2H3/t15-,17-/m0/s1
AQRFTKDGUZESAL-OLKMYRHASA-N
CC(=O)[C@@H]1CC[C@@](C)(O1)[Se]C1=CC=CC2=C1C=CC=C2
C17H18O2Se
null
null
1-[(2S,5S)-5-methyl-5-(naphthalen-1-ylselanyl)oxolan-2-yl]ethan-1-one
null
null
null
InChI=1S/C24H21F4IN4O4/c1-12(2)36-19-7-5-6-18(33-23(34)32(4)30-31-33)15(19)11-35-21-8-13(3)14(9-16(21)24(26,27)28)20-10-17(25)22(29)37-20/h5-10,12H,11H2,1-4H3
AQRGACHJTXBLMJ-UHFFFAOYSA-N
CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=CC(F)=C(I)O2)C(C)=C1)C(F)(F)F
C24H21F4IN4O4
null
null
1-(2-{[4-(4-fluoro-5-iodofuran-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H40N8O2S/c1-17-15-38(16-18(2)33-17)25-13-26(39-19(3)22-8-7-11-37(22)5)35-29(34-25)21-12-24(40-36-21)30(4)10-6-9-23-27(30)20(14-31)28(32)41-23/h12-13,17-19,22,33H,6-11,15-16,32H2,1-5H3/t17-,18+,19-,22-,30+/m0/s1
AQRHUFBODGNSSU-DUCLBIMQSA-N
C[C@@H]1CN(C[C@@H](N1)C)C2=CC(=NC(=N2)C3=NOC(=C3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)O[C@@H](C)[C@@H]6CCCN6C
C30H40N8O2S
CC1CN(CC(N1)C)C2=CC(=NC(=N2)C3=NOC(=C3)C4(CCCC5=C4C(=C(S5)N)C#N)C)OC(C)C6CCCN6C
(4S)-2-amino-4-[3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
(4S)-2-amino-4-(3-{4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl}-1,2-oxazol-5-yl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
null
null
null
InChI=1S/C20H14Cl2F4N2O4/c1-31-19(30)10-4-14(18(22)28-8-10)15(7-27)12(6-17(29)32-9-20(24,25)26)13-5-11(23)2-3-16(13)21/h2-5,8,12,15H,6,9H2,1H3/t12-,15-/m1/s1
AQRJAUHXGJMLSM-IUODEOHRSA-N
COC(=O)C1=CC([C@H](C#N)[C@H](CC(=O)OCC(F)(F)F)C2=C(Cl)C=CC(F)=C2)=C(Cl)N=C1
C20H14Cl2F4N2O4
null
null
methyl 6-chloro-5-[(1R,2S)-2-(2-chloro-5-fluorophenyl)-1-cyano-4-oxo-4-(2,2,2-trifluoroethoxy)butyl]pyridine-3-carboxylate
null
null
null
InChI=1S/C23H40O2/c1-3-4-5-13-18-23(24-2)19-14-8-6-7-9-15-20-25-21-22-16-11-10-12-17-22/h10-12,16-17,23H,3-9,13-15,18-21H2,1-2H3
AQRPIVBZEQRNOI-UHFFFAOYSA-N
CCCCCCC(CCCCCCCCOCC1=CC=CC=C1)OC
C23H40O2
null
null
{[(9-methoxypentadecyl)oxy]methyl}benzene
null
null
null
InChI=1S/C48H29BN4S/c1-2-13-36(14-3-1)53-42-29-33(32-25-34(39-17-8-10-21-50-39)27-35(26-32)40-18-9-11-22-51-40)28-41-45(42)49(48-47(53)38-16-6-7-19-43(38)54-48)44-37-15-5-4-12-30(37)24-31-20-23-52(41)46(31)44/h1-29H
AQSBXGIYBZAYNA-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C1B1C3=C4C=CC=CC4=CC4=C3N(C=C4)C3=CC(=CC(N2C2=CC=CC=C2)=C13)C1=CC(=CC(=C1)C1=CC=CC=N1)C1=CC=CC=N1
C48H29BN4S
null
null
14-[3,5-bis(pyridin-2-yl)phenyl]-11-phenyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.1¹⁷,²⁰.0²,¹⁰.0⁴,⁹.0¹²,²⁹.0²²,²⁷.0²⁸,³⁰]triaconta-2(10),4,6,8,12(29),13,15,18,20(30),21,23,25,27-tridecaene
null
null
null
InChI=1S/2C21H21N2O2.2C18H31N.Ni/c2*1-14-18(20(25)23(22-14)17-8-6-5-7-9-17)19(24)15-10-12-16(13-11-15)21(2,3)4;2*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;/h2*5-13H,1-4H3;2*13-16H,2-12,19H2,1H3;/q2*-1;;;+2
AQSBYOZWUBRTTF-UHFFFAOYSA-N
CCCCCCCCCCCCC1=CC=C([NH2][Ni++]234([NH2]C5=CC=C(CCCCCCCCCCCC)C=C5)[O]=C5[C-](C(C)=NN5C5=CC=CC=C5)C(=[O]2)C2=CC=C(C=C2)C(C)(C)C)C=C1.CC1=NN(C(=[O]3)[C-]1C(=[O]4)C1=CC=C(C=C1)C(C)(C)C)C1=CC=CC=C1
C78H104N6NiO4
null
null
null
null
null
null
InChI=1S/C29H32FN7O3/c1-34(25(38)17-35-12-3-2-4-13-35)19-7-8-24(22(30)15-19)36-14-10-21-26(28(31)39)33-37(27(21)29(36)40)20-6-5-18-9-11-32-23(18)16-20/h5-8,15-16,32H,2-4,9-14,17H2,1H3,(H2,31,39)
AQSCQUAYAXWYOP-UHFFFAOYSA-N
CN(C(=O)CN1CCCCC1)C1=CC(F)=C(C=C1)N1CCC2=C(N(N=C2C(N)=O)C2=CC=C3CCNC3=C2)C1=O
C29H32FN7O3
null
null
1-(2,3-dihydro-1H-indol-6-yl)-6-{2-fluoro-4-[N-methyl-2-(piperidin-1-yl)acetamido]phenyl}-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
null
null
null
InChI=1S/C55H34N2O/c1-2-14-37(15-3-1)56-49-22-10-6-18-41(49)44-34-38(28-31-52(44)56)57-50-23-11-5-17-40(50)43-33-36(27-30-51(43)57)35-26-29-46-42(32-35)39-16-4-7-19-45(39)55(46)47-20-8-12-24-53(47)58-54-25-13-9-21-48(54)55/h1-34H
AQSFYALCKUDTHO-UHFFFAOYSA-N
O1C2=CC=CC=C2C2(C3=CC=CC=C3C3=CC(=CC=C23)C2=CC=C3N(C4=CC=CC=C4C3=C2)C2=CC=C3N(C4=CC=CC=C4C3=C2)C2=CC=CC=C2)C2=CC=CC=C12
C55H34N2O
null
null
9-phenyl-3'-{spiro[fluorene-9,9'-xanthen]-3-yl}-9H-3,9'-bicarbazole
null
null
null
InChI=1S/C27H38N2O6S/c1-6-13-27(14-7-2)18-29(20-8-10-21(34-5)11-9-20)23-16-22(28(3)4)24(35-15-12-26(30)31)17-25(23)36(32,33)19-27/h8-11,16-17H,6-7,12-15,18-19H2,1-5H3,(H,30,31)
AQSHELALLQYBAL-UHFFFAOYSA-N
CCCC1(CCC)CN(C2=CC=C(OC)C=C2)C2=CC(N(C)C)=C(OCCC(O)=O)C=C2[S](=O)(=O)C1
C27H38N2O6S
CCCC1(CCC)CN(C2=CC=C(OC)C=C2)C2=CC(N(C)C)=C(OCCC(O)=O)C=C2S(=O)(=O)C1
null
3-{[7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-3,3-dipropyl-2,3,4,5-tetrahydro-1λ⁶,5-benzothiazepin-8-yl]oxy}propanoic acid
null
null
null
InChI=1S/C39H34Cl2N4O/c1-44-24-22-27(23-25-44)38(46)42-37-32-26-28(36-33(40)18-11-19-34(36)41)20-21-35(32)45(43-37)39(29-12-5-2-6-13-29,30-14-7-3-8-15-30)31-16-9-4-10-17-31/h2-21,26-27H,22-25H2,1H3,(H,42,43,46)
AQSJDCQXYFJRNV-UHFFFAOYSA-N
CN1CCC(CC1)C(=O)NC2=NN(C3=C2C=C(C=C3)C4=C(C=CC=C4Cl)Cl)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
C39H34Cl2N4O
CN1CCC(CC1)C(=O)NC2=NN(C3=C2C=C(C=C3)C4=C(C=CC=C4Cl)Cl)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
N-[5-(2,6-dichlorophenyl)-1-(triphenylmethyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide
null
null
null
InChI=1S/C17H17NO3/c1-17(12-7-4-3-5-8-12)11-13(16(20)21-2)15(19)18-10-6-9-14(17)18/h3-10,13H,11H2,1-2H3/t13-,17-/m0/s1
AQSLGMTYOXUPNQ-INQHYVNLSA-N
COC(=O)[C@H]1C[C@](C)(C2=CC=CN2C1=O)C1=CC=CC=C1
C17H17NO3
COC(=O)C1CC(C)(C2=CC=CN2C1=O)C1=CC=CC=C1
null
methyl (6S,8S)-8-methyl-5-oxo-8-phenyl-5,6,7,8-tetrahydroindolizine-6-carboxylate
null
null
null
InChI=1S/C23H22FN3O3.HI/c1-25-7-2-3-14(11-25)15-6-8-26(12-15)21-10-20-17(9-19(21)24)22(28)18(23(29)30)13-27(20)16-4-5-16;/h2-3,7,9-11,13,15-16H,4-6,8,12H2,1H3;1H
AQSMDCWFKVHUED-UHFFFAOYSA-N
C[N+]1=CC=CC(=C1)C2CCN(C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.[I-]
C23H23FIN3O3
C[N+]1=CC=CC(=C1)C2CCN(C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.[I-]
1-cyclopropyl-6-fluoro-7-[3-(1-methylpyridin-1-ium-3-yl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid iodide
3-[1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)pyrrolidin-3-yl]-1-methylpyridin-1-ium iodide
null
{"us":5,"wo":1}
null
InChI=1S/C18H24N2O9/c1-5-7-11(3)14-9-13(19(23)24)10-15(20(25)26)17(14)29-18(22)28-12(4)8-16(21)27-6-2/h9-12H,5-8H2,1-4H3
AQSNDVFFABJBMH-UHFFFAOYSA-N
CCCC(C)C1=C(OC(=O)OC(C)CC(=O)OCC)C(=CC(=C1)[N](=O)=O)[N](=O)=O
C18H24N2O9
null
null
ethyl 3-({[2,4-dinitro-6-(pentan-2-yl)phenoxy]carbonyl}oxy)butanoate
null
null
null
InChI=1S/C23H25ClFNO3S/c1-6-15-17(30-20(26-15)13-10-9-12(24)11-14(13)25)16-18(27)22(4,7-2)21(29)23(5,8-3)19(16)28/h9-11,27H,6-8H2,1-5H3
AQSNOZYUSHFZFM-UHFFFAOYSA-N
CCC1=C(SC(=N1)C1=C(F)C=C(Cl)C=C1)C1=C(O)C(C)(CC)C(=O)C(C)(CC)C1=O
C23H25ClFNO3S
null
null
4-[2-(4-chloro-2-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]-2,6-diethyl-5-hydroxy-2,6-dimethylcyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/5C7H7.3C4H8O.2K.Sc/c5*1-7-5-3-2-4-6-7;3*1-2-4-5-3-1;;;/h5*2-6H,1H2;3*1-4H2;;;/q5*-1;;;;2*+1;+3
AQSRPXIXKSBKPW-UHFFFAOYSA-N
[K+][O]1CCCC1.C1CC[O](C1)[K+][O]1CCCC1.[CH2-](C1=CC=CC=C1)[Sc+3]([CH2-]C1=CC=CC=C1)([CH2-]C1=CC=CC=C1)([CH2-]C1=CC=CC=C1)[CH2-]C1=CC=CC=C1 |c:21,23,30,32,38,40,46,48,54,56,t:19,28,36,44,52,(7.23,1.25,;5.69,1.25,;4.79,2.49,;3.32,2.02,;3.32,.48,;4.79,,;1.37,6.05,;1.37,4.51,;2.83,4.03,;3.74,5.28,;2.83,6.52,;5.28,5.28,;6.8...
C47H59K2O3Sc
null
null
(1λ³-oxolan-1-yl)potassiumylium; bis(1λ³-oxolan-1-yl)potassiumylium; pentakis(phenylmethanuidyl)scandiumtris(ylium)
null
null
null
InChI=1S/C18Br2Cl2O8/c19-9-1-2(10(20)4-3(9)15(25)29-16(4)26)14(24)6-5(13(1)23)11(21)7-8(12(6)22)18(28)30-17(7)27
AQSVQJWSBYOTTB-UHFFFAOYSA-N
ClC1=C2C(=O)C3=C(Br)C4=C(C(=O)OC4=O)C(Br)=C3C(=O)C2=C(Cl)C2=C1C(=O)OC2=O
C18Br2Cl2O8
null
null
4,10-dibromo-14,20-dichloro-7,17-dioxapentacyclo[11.7.0.0³,¹¹.0⁵,⁹.0¹⁵,¹⁹]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,12,16,18-hexone
null
null
null
InChI=1S/C22H20IN5O2/c1-14-7-8-15(2)18(9-14)16-10-17(12-24-11-16)30-13-19-20(23)5-4-6-21(19)28-22(29)27(3)25-26-28/h4-12H,13H2,1-3H3
AQSXRQBNEYIHGO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=CC(=C2)C2=C(C)C=CC(C)=C2)C(I)=CC=C1
C22H20IN5O2
null
null
1-[2-({[5-(2,5-dimethylphenyl)pyridin-3-yl]oxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H28N2O7S/c1-23(2,3)33-22(29)26-17(20(27)31-5)14-34-24(26)19(18-7-6-12-32-18)25(21(24)28)13-15-8-10-16(30-4)11-9-15/h6-12,17,19H,13-14H2,1-5H3/t17-,19+,24+/m0/s1
AQSYICFCGCXMER-RGZWJVDOSA-N
COC(=O)[C@@H]1CS[C@@]2([C@H](N(CC3=CC=C(OC)C=C3)C2=O)C2=CC=CO2)N1C(=O)OC(C)(C)C
C24H28N2O7S
COC(=O)C1CSC2(C(N(CC3=CC=C(OC)C=C3)C2=O)C2=CC=CO2)N1C(=O)OC(C)(C)C
8-O-tert-butyl 7-O-methyl (1R,4R,7R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-oxo-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate
8-tert-butyl 7-methyl (1R,4R,7R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-oxo-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate
{"alternativeParents":["CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000162","CHEMONTID:0001162","CHEMONTID:0000076","CHEMONTID:0004144","CHEMONTID:0003416","CHEMONTID:0000226","CHEMONTID:0001664","CHEMONTID:0000102","CHEMONTID:0001666","CHEMONTID:0001137","CHEMONTID:000386...
null
null
InChI=1S/C22H26BrF2N5/c1-12-10-15(11-17(23)16(12)9-8-13(2)24)18(14-6-5-7-14)27-21-29-19(22(3,4)25)28-20(26)30-21/h10-11,13-14,18H,5-7H2,1-4H3,(H3,26,27,28,29,30)
AQSZRAZUOGHHFC-UHFFFAOYSA-N
CC(F)C#CC1=C(Br)C=C(C=C1C)C(NC1=NC(N)=NC(=N1)C(C)(C)F)C1CCC1
C22H26BrF2N5
null
null
N2-{[3-bromo-4-(3-fluorobut-1-yn-1-yl)-5-methylphenyl](cyclobutyl)methyl}-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C21H17ClF6IN5O/c1-10-17(18(22)32(2)30-10)19(35)33(11-3-4-11)9-13-14(20(23,24)25)7-12(8-15(13)21(26,27)28)34-6-5-16(29)31-34/h5-8,11H,3-4,9H2,1-2H3
AQTCHRMOHKINHV-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)N(CC2=C(C=C(C=C2C(F)(F)F)N2C=CC(I)=N2)C(F)(F)F)C2CC2)=C1Cl
C21H17ClF6IN5O
null
null
5-chloro-N-cyclopropyl-N-{[4-(3-iodo-1H-pyrazol-1-yl)-2,6-bis(trifluoromethyl)phenyl]methyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C22H21F3N2O/c1-26(2)27(21(28)18-10-12-19(13-11-18)22(23,24)25)15-14-17-8-5-7-16-6-3-4-9-20(16)17/h3-13H,14-15H2,1-2H3
AQTCJYJELPIBEA-UHFFFAOYSA-N
CN(C)N(CCC1=CC=CC2=C1C=CC=C2)C(=O)C1=CC=C(C=C1)C(F)(F)F
C22H21F3N2O
null
null
N',N'-dimethyl-N-[2-(naphthalen-1-yl)ethyl]-4-(trifluoromethyl)benzohydrazide
null
null
null
InChI=1S/C26H33Cl2NS2/c1-5-6-7-9-19(2)16-21(4)31-26(29-22-11-8-10-20(3)17-22)14-15-30-23-12-13-24(27)25(28)18-23/h8,10-15,17-19,21H,5-7,9,16H2,1-4H3/b15-14+,29-26?
AQTFTJUJCHJIKN-VAJOVCRWSA-N
CCCCCC(C)CC(C)SC(\C=C\SC1=CC(Cl)=C(Cl)C=C1)=NC1=CC(C)=CC=C1
C26H33Cl2NS2
null
null
(2E)-3-[(3,4-dichlorophenyl)sulfanyl]-1-[(4-methylnonan-2-yl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C21H22F2N4O/c1-13-11-16(18-14(2)12-27(3)26-18)7-6-15(13)8-10-25-21(28)19-17(20(22)23)5-4-9-24-19/h4-7,9,11-12,20H,8,10H2,1-3H3,(H,25,28)
AQTHQXIJVXSZQN-UHFFFAOYSA-N
CN1C=C(C)C(=N1)C1=CC(C)=C(CCNC(=O)C2=C(C=CC=N2)C(F)F)C=C1
C21H22F2N4O
null
null
3-(difluoromethyl)-N-{2-[4-(1,4-dimethyl-1H-pyrazol-3-yl)-2-methylphenyl]ethyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C21H20ClFN2O4/c1-12(26)29-14-6-3-5-13(11-14)15-9-10-25(2)21(28)18(15)20(27)24-17-8-4-7-16(22)19(17)23/h3-8,11,15,18H,9-10H2,1-2H3,(H,24,27)
AQTIQBPDQWAJQY-UHFFFAOYSA-N
CN1CCC(C(C(=O)NC2=C(F)C(Cl)=CC=C2)C1=O)C1=CC(OC(C)=O)=CC=C1
C21H20ClFN2O4
null
null
3-{3-[(3-chloro-2-fluorophenyl)carbamoyl]-1-methyl-2-oxopiperidin-4-yl}phenyl acetate
null
null
null
InChI=1S/C113H186N28O19/c1-5-73(2)95(140-108(154)90(56-27-37-67-123)133-104(150)86(52-23-33-63-119)135-109(155)91(70-77-41-12-7-13-42-77)137-105(151)87(53-24-34-64-120)131-102(148)84(50-21-31-61-117)130-101(147)83(49-20-30-60-116)128-98(144)80(124)69-76-39-10-6-11-40-76)112(158)141-68-38-57-94(141)111(157)136-89(55-26-...
AQTMRBKUGSATAU-ACRYSOLESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](...
C113H186N28O19
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(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-amino-3-phenylpropanamido]hexanamido]hexanamido]hexanamido]-3-phenylpropanamido]hexanamido]he...
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