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chemical-structure

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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/C23H20F7N5O4/c1-13(12-38-2)35(20(36)22(26,27)28)18-10-14(7-9-34(18)37)17-6-8-31-21(33-17)32-15-4-3-5-16(11-15)39-23(29,30)19(24)25/h3-11,13,19H,12H2,1-2H3,(H,31,32,33)
LSYCOOOVUAFLAC-UHFFFAOYSA-N
COCC(C)N(C(=O)C(F)(F)F)C1=CC(=CC=[N]1=O)C1=NC(NC2=CC(OC(F)(F)C(F)F)=CC=C2)=NC=C1
C23H20F7N5O4
null
null
2,2,2-trifluoro-N-(1-methoxypropan-2-yl)-N-[1-oxo-4-(2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-2-yl]acetamide
null
null
null
InChI=1S/C46H72N10O17/c1-23(2)19-30(40(66)49-28(15-16-34(60)61)39(65)54-36(24(3)58)44(70)50-29(46(72)73)13-8-9-17-47)53-43(69)33-14-10-18-56(33)45(71)37(25(4)59)55-42(68)32(21-35(62)63)52-41(67)31(51-38(64)27(48)22-57)20-26-11-6-5-7-12-26/h5-7,11-12,23-25,27-33,36-37,57-59H,8-10,13-22,47-48H2,1-4H3,(H,49,66)(H,50,70)(H...
LSYJZEKUOXKMMA-XCGNVPKTSA-N
[H][C@](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CO)([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(O)=O
C46H72N10O17
null
null
(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-3-carboxypropanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-carboxybutanamido]-3-hydroxybutanamido]hexanoic acid
null
null
null
InChI=1S/C12H11N3/c1-3-9-4-2-6-13-11(9)10(5-1)12-14-7-8-15-12/h1-6H,7-8H2,(H,14,15)
LSYOYMZMUQVMDR-UHFFFAOYSA-N
C1CN=C(N1)C1=CC=CC2=C1N=CC=C2
C12H11N3
null
null
8-(4,5-dihydro-1H-imidazol-2-yl)quinoline
null
null
null
InChI=1S/C19H16N4O5S/c1-9-10(17(26)16-12(24)4-3-5-13(16)25)6-7-11-15(9)18(27)23(19(28)22(11)2)14-8-20-21-29-14/h6-8,24H,3-5H2,1-2H3
LSYUCMQOROQKQQ-UHFFFAOYSA-N
CN1C(=O)N(C2=CN=NS2)C(=O)C2=C(C)C(=CC=C12)C(=O)C1=C(O)CCCC1=O
C19H16N4O5S
null
null
6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1,5-dimethyl-3-(1,2,3-thiadiazol-5-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
null
null
null
InChI=1S/C20H18N4O.ClH/c1-14-19(20(25)24(23(14)2)16-9-4-3-5-10-16)22-18-13-12-15-8-6-7-11-17(15)21-18;/h3-13H,1-2H3,(H,21,22);1H
LSYUGYYBCYSHNV-UHFFFAOYSA-N
Cl.CN1N(C(=O)C(NC2=NC3=C(C=CC=C3)C=C2)=C1C)C1=CC=CC=C1
C20H19ClN4O
null
null
1,5-dimethyl-2-phenyl-4-[(quinolin-2-yl)amino]-2,3-dihydro-1H-pyrazol-3-one hydrochloride
null
null
null
InChI=1S/C13H10FN3O/c1-2-3-7-18-13-16-9-15-12(17-13)10-5-4-6-11(14)8-10/h4-6,8-9H,7H2,1H3
LSYVQINEBBIPLO-UHFFFAOYSA-N
CC#CCOC1=NC(=NC=N1)C1=CC(F)=CC=C1
C13H10FN3O
null
null
2-(but-2-yn-1-yloxy)-4-(3-fluorophenyl)-1,3,5-triazine
null
null
null
InChI=1S/C20H27ClN4O2S/c1-6-18(2,3)20(26,12-25-17(28-5)22-13-23-25)16-11-19(4,27-24-16)14-7-9-15(21)10-8-14/h7-10,13,26H,6,11-12H2,1-5H3
LSYWQLNOBPQBGY-UHFFFAOYSA-N
CCC(C)(C)C(O)(CN1N=CN=C1SC)C1=NOC(C)(C1)C1=CC=C(Cl)C=C1
C20H27ClN4O2S
null
null
2-[5-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]-3,3-dimethyl-1-[5-(methylsulfanyl)-1H-1,2,4-triazol-1-yl]pentan-2-ol
null
null
null
InChI=1S/C19H27N3O5S/c23-19(20-16-5-3-1-2-4-6-16)15-11-13-21(14-12-15)28(26,27)18-9-7-17(8-10-18)22(24)25/h7-10,15-16H,1-6,11-14H2,(H,20,23)
LSZAWCHCKLCJLT-UHFFFAOYSA-N
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
C19H27N3O5S
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
N-cycloheptyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
N-cycloheptyl-1-(4-nitrobenzenesulfonyl)piperidine-4-carboxamide
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000036","CHEMONTID:0002312","CHEMONTID:0004612","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0001663","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0003633","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C19H21FN2O3S2/c1-11-10-26-19(12(11)2)27(24,25)21-16-7-14-5-6-18(23)22(9-13-3-4-13)17(14)8-15(16)20/h7-8,10,13,21H,3-6,9H2,1-2H3
LSZCAMUMXLVBTP-UHFFFAOYSA-N
CC1=CSC(=C1C)[S](=O)(=O)NC1=C(F)C=C2N(CC3CC3)C(=O)CCC2=C1
C19H21FN2O3S2
null
null
N-[1-(cyclopropylmethyl)-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-3,4-dimethylthiophene-2-sulfonamide
null
null
null
InChI=1S/2C26H26NSi.C13H23O2.Ir/c2*1-18-13-19(2)15-22(14-18)26-24(20-9-7-6-8-10-20)17-21-16-23(28(3,4)5)11-12-25(21)27-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*6-14,16-17H,1-5H3;9-11H,5-8H2,1-4H3;/q3*-1;+3
LSZCJACHZMGTMP-UHFFFAOYSA-N
CCC(CC)C1=[O][Ir+3]234([O]=C([CH-]1)C(CC)CC)[C-]1=C(C)C=C(C)C=C1C1=C(C=C5C=C(C=CC5=[N]21)[Si](C)(C)C)C1=CC=CC=C1.CC1=CC(C)=[C-]3C(=C1)C1=C(C=C2C=C(C=CC2=[N]41)[Si](C)(C)C)C1=CC=CC=C1
C65H75IrN2O2Si2
null
null
null
null
null
null
InChI=1S/C8H13NO3/c10-5-3-1-2-4-6-7(5)9-8(11)12-6/h5-7,10H,1-4H2,(H,9,11)/t5-,6+,7-/m0/s1
LSZCOCUYPVRTLF-HNBBVXEKSA-N
[H][C@@]12CCCC[C@H](O)[C@]1([H])NC(=O)O2
C8H13NO3
null
null
(3aS,4S,8aR)-4-hydroxy-octahydro-2H-cyclohepta[d][1,3]oxazol-2-one
null
null
null
InChI=1S/C12H7BrN2O/c13-7-5-10-12(11(16)6-7)15-9-4-2-1-3-8(9)14-10/h1-6,16H
LSZDAAOLTYKZJP-UHFFFAOYSA-N
C1=CC=C2C(=C1)N=C3C=C(C=C(C3=N2)O)Br
C12H7BrN2O
C1=CC=C2C(=C1)N=C3C=C(C=C(C3=N2)O)Br
3-bromophenazin-1-ol
3-bromophenazin-1-ol
{"alternativeParents":["CHEMONTID:0002767","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0000067","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000416","intermediateNodes":["CHEMONTID:0000486"]...
null
null
InChI=1S/C25H29N3S/c1-4-27(5-2)23-16-12-22(13-17-23)8-6-18-26-28(20-25-9-7-19-29-25)24-14-10-21(3)11-15-24/h6-19H,4-5,20H2,1-3H3
LSZDFXQXJXTIEH-UHFFFAOYSA-N
CCN(CC)C1=CC=C(C=CC=NN(CC2=CC=CS2)C2=CC=C(C)C=C2)C=C1
C25H29N3S
null
null
N,N-diethyl-4-{3-[2-(4-methylphenyl)-2-[(thiophen-2-yl)methyl]hydrazin-1-ylidene]prop-1-en-1-yl}aniline
null
null
null
InChI=1S/C19H17F2N5O2S/c1-10-16(8-25-18(27)12-3-13(20)5-14(21)4-12)23-9-17(26-10)19(28)24-7-15-6-22-11(2)29-15/h3-6,9H,7-8H2,1-2H3,(H,24,28)(H,25,27)
LSZHLDFALOIWHL-UHFFFAOYSA-N
CC1=NC=C(CNC(=O)C2=NC(C)=C(CNC(=O)C3=CC(F)=CC(F)=C3)N=C2)S1
C19H17F2N5O2S
CC1=NC(=CN=C1CNC(=O)C2=CC(=CC(=C2)F)F)C(=O)NCC3=CN=C(S3)C
5-[[(3,5-difluorobenzoyl)amino]methyl]-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
5-{[(3,5-difluorophenyl)formamido]methyl}-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
null
{"us":1}
null
InChI=1S/2C11H9F3O5S.Ca.2Li/c2*1-19-6-3-2-5(8(9(15)16)10(17)18)4-7(6)20-11(12,13)14;;;/h2*2-4,8H,1H3,(H,15,16)(H,17,18);;;
LSZHWYPVKZXTCK-UHFFFAOYSA-N
[Li].[Li].[Ca].COC1=C(SC(F)(F)F)C=C(C=C1)C(C(O)=O)C(O)=O.COC1=C(SC(F)(F)F)C=C(C=C1)C(C(O)=O)C(O)=O
C22H18CaF6Li2O10S2
null
null
bis(2-{4-methoxy-3-[(trifluoromethyl)sulfanyl]phenyl}propanedioic acid) calcium dilithium
null
null
null
InChI=1S/C23H31N3O/c1-25(16-10-15-21(24)23(27)26-17-8-9-18-26)22(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-7,11-14,21-22H,8-10,15-18,24H2,1H3/t21-/m0/s1
LSZJTJRRDXEXIB-NRFANRHFSA-N
CN(CCC[C@H](N)C(=O)N1CCCC1)C(C1=CC=CC=C1)C1=CC=CC=C1
C23H31N3O
CN(CCCC(N)C(=O)N1CCCC1)C(C1=CC=CC=C1)C1=CC=CC=C1
null
(2S)-2-amino-5-[(diphenylmethyl)(methyl)amino]-1-(pyrrolidin-1-yl)pentan-1-one
null
null
null
InChI=1S/C27H33F4NS2/c1-19(2)7-5-4-6-8-20(3)34-27(32-25-11-10-23(30)16-24(25)31)13-14-33-26-12-9-21(17-28)15-22(26)18-29/h9-16,19-20H,4-8,17-18H2,1-3H3/b14-13+,32-27?
LSZLKYTZIIJCNY-XNTSQLSPSA-N
CC(C)CCCCCC(C)SC(\C=C\SC1=C(CF)C=C(CF)C=C1)=NC1=C(F)C=C(F)C=C1
C27H33F4NS2
null
null
(2E)-3-{[2,4-bis(fluoromethyl)phenyl]sulfanyl}-N-(2,4-difluorophenyl)-1-[(8-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C23H21BrN6O3/c1-4-7-16-8-6-9-19(30-23(31)28(3)26-27-30)18(16)15-33-22-12-13-29(25-22)20-11-10-17(24)14-21(20)32-5-2/h6,8-14H,5,15H2,1-3H3
LSZLUYISZNJOEZ-UHFFFAOYSA-N
CCOC1=C(C=CC(Br)=C1)N1C=CC(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)=N1
C23H21BrN6O3
null
null
1-[2-({[1-(4-bromo-2-ethoxyphenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H23NO3/c1-12(2)14-5-3-13(4-6-14)11-15(18,7-9-16)8-10-17/h3-6,12,16-17H,7-11H2,1-2H3
LSZNGVRJJJOIHL-UHFFFAOYSA-N
CC(C)C1=CC=C(C[N](=O)(CCO)CCO)C=C1
C14H23NO3
null
null
2-hydroxy-N-(2-hydroxyethyl)-N-{[4-(propan-2-yl)phenyl]methyl}ethanamine oxide
null
null
null
InChI=1S/C28H34F3N3O4/c1-17-12-20(16-27(2,3)15-17)34-23-14-24(36-4)18(6-11-25(35)37-5)13-22(23)33-26(34)32-19-7-9-21(10-8-19)38-28(29,30)31/h7-10,13-14,17,20H,6,11-12,15-16H2,1-5H3,(H,32,33)/t17-,20+/m0/s1
LTABNFUFNXASOF-FXAWDEMLSA-N
C[C@H]1C[C@H](CC(C1)(C)C)N2C3=C(C=C(C(=C3)OC)CCC(=O)OC)N=C2NC4=CC=C(C=C4)OC(F)(F)F
C28H34F3N3O4
CC1CC(CC(C1)(C)C)N2C3=C(C=C(C(=C3)OC)CCC(=O)OC)N=C2NC4=CC=C(C=C4)OC(F)(F)F
methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
methyl 3-(6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]-1H-1,3-benzodiazol-5-yl)propanoate
null
{"wo":1}
null
InChI=1S/C17H13BrO2/c18-15-10-8-14(9-11-15)17(19,16-7-4-12-20-16)13-5-2-1-3-6-13/h1-12,19H
LTAFMBKNFBRFPB-UHFFFAOYSA-N
OC(C1=CC=CO1)(C1=CC=CC=C1)C1=CC=C(Br)C=C1
C17H13BrO2
null
null
(4-bromophenyl)(furan-2-yl)phenylmethanol
null
null
null
InChI=1S/C18H18N4OS/c1-13-8-6-7-11-16(13)19-17(23)12-24-18-21-20-14(2)22(18)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,19,23)
LTAISGLUEJQDOZ-UHFFFAOYSA-N
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C
C18H18N4OS
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C
N-(2-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0001091","CHEMONTID:0003863","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003314","intermediateNodes":[...
null
null
InChI=1S/C18H22ClF3N4O/c1-3-4-6-11(9-27-13-8-5-7-12(19)15(13)20)25-18-24-10(2)14(16(21)22)17(23)26-18/h5,7-8,11,16H,3-4,6,9H2,1-2H3,(H3,23,24,25,26)
LTAMVJOUJNPAOS-UHFFFAOYSA-N
CCCCC(COC1=C(F)C(Cl)=CC=C1)NC1=NC(N)=C(C(F)F)C(C)=N1
C18H22ClF3N4O
null
null
N2-[1-(3-chloro-2-fluorophenoxy)hexan-2-yl]-5-(difluoromethyl)-6-methylpyrimidine-2,4-diamine
null
null
null
InChI=1S/C18H19IN2O5S/c1-5-11-9-25-13-8-10(2)6-7-12(13)14(11)15-16(26-27(4,23)24)17(19)20-21(3)18(15)22/h6-8H,5,9H2,1-4H3
LTAMYYAWRVCZIF-UHFFFAOYSA-N
CCC1=C(C2=CC=C(C)C=C2OC1)C1=C(O[S](C)(=O)=O)C(I)=NN(C)C1=O
C18H19IN2O5S
null
null
5-(3-ethyl-7-methyl-2H-chromen-4-yl)-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C15H14BrF3N4O3S3/c1-3-5-23-10(28-15(17,18)19)6-8(24)11(21-23)12-13(29(25,26)4-2)22-7-9(16)27-14(22)20-12/h6-7H,3-5H2,1-2H3
LTASTFISCQBLLS-UHFFFAOYSA-N
CCCN1N=C(C2=C(N3C=C(Br)SC3=N2)[S](=O)(=O)CC)C(=O)C=C1SC(F)(F)F
C15H14BrF3N4O3S3
null
null
3-[2-bromo-5-(ethanesulfonyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1-propyl-6-[(trifluoromethyl)sulfanyl]-1,4-dihydropyridazin-4-one
null
null
null
InChI=1S/C22H22FN3O4/c1-11(2)29-22(28)30-20-17(10-24)25-26(5)21(27)19(20)18-13(4)12(3)8-14-6-7-15(23)9-16(14)18/h6-7,9,11-12H,8H2,1-5H3
LTAVFOYITBEJLZ-UHFFFAOYSA-N
CC(C)OC(=O)OC1=C(C(=O)N(C)N=C1C#N)C1=C(C)C(C)CC2=CC=C(F)C=C12
C22H22FN3O4
null
null
3-cyano-5-(7-fluoro-2,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C21H15FN4O2S/c1-3-14-7-6-10-18(26-21(27)25(2)23-24-26)16(14)13-28-20-12-11-19(29-20)15-8-4-5-9-17(15)22/h1,4-12H,13H2,2H3
LTBJBYLVRWPQET-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(S2)C2=C(F)C=CC=C2)C(=CC=C1)C#C
C21H15FN4O2S
null
null
1-[3-ethynyl-2-({[5-(2-fluorophenyl)thiophen-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H27BrN8O/c1-3-20(31(11-10-25-2)13-16-4-6-17(24)7-5-16)22-29-21-19(12-28-30-21)23(33)32(22)14-18-8-9-26-15-27-18/h4-9,12,15,20,25H,3,10-11,13-14H2,1-2H3,(H,28,30)
LTBLYFWCWRCYRY-UHFFFAOYSA-N
CCC(N(CCNC)CC1=CC=C(Br)C=C1)C1=NC2=C(C=NN2)C(=O)N1CC1=NC=NC=C1
C23H27BrN8O
CCC(C1=NC2=C(C=NN2)C(=O)N1CC3=NC=NC=C3)N(CCNC)CC4=CC=C(C=C4)Br
6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-one
6-(1-{[(4-bromophenyl)methyl][2-(methylamino)ethyl]amino}propyl)-5-[(pyrimidin-4-yl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
{"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0000185","CHEMONTID:0003899","CHEMONTID:0001098","CHEMONTID:0000291","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0000087","CHEMONTID:0000160","CHEMONTID:0002239","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:000151...
null
null
InChI=1S/C35H60N8O13/c1-14(2)23(30(50)37-20(35(55)56)13-22(46)47)38-31(51)24(15(3)4)39-32(52)27(19(9)45)42-33(53)26(18(8)44)41-29(49)21-11-10-12-43(21)34(54)25(16(5)6)40-28(48)17(7)36/h14-21,23-27,44-45H,10-13,36H2,1-9H3,(H,37,50)(H,38,51)(H,39,52)(H,40,48)(H,41,49)(H,42,53)(H,46,47)(H,55,56)/t17-,18+,19+,20-,21-,23-,2...
LTBMXIMBVHTXPW-VFJJNLHZSA-N
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
C35H60N8O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-hydroxybutanamido]-3-methylbutanamido]-3-methylbutanamido]butanedioic acid
null
null
null
InChI=1S/C20H18Cl3NO/c1-5-12-8-24-9-16(23)17(12)20(10-25-11-20)18-14(21)6-13(7-15(18)22)19(2,3)4/h1,6-9H,10-11H2,2-4H3
LTBOUVRFTQCMBM-UHFFFAOYSA-N
CC(C)(C)C1=CC(Cl)=C(C(Cl)=C1)C1(COC1)C1=C(Cl)C=NC=C1C#C
C20H18Cl3NO
null
null
4-[3-(4-tert-butyl-2,6-dichlorophenyl)oxetan-3-yl]-3-chloro-5-ethynylpyridine
null
null
null
InChI=1S/C12H12BrF3N2O4S/c13-11(10(17)19,23(22)6-5-12(14,15)16)7-8-1-3-9(4-2-8)18(20)21/h1-4H,5-7H2,(H2,17,19)
LTBSMCUWLHXHPK-UHFFFAOYSA-N
NC(=O)C(Br)(CC1=CC=C(C=C1)[N](=O)=O)[S](=O)CCC(F)(F)F
C12H12BrF3N2O4S
NC(=O)C(Br)(CC1=CC=C(C=C1)N(=O)=O)S(=O)CCC(F)(F)F
null
2-bromo-3-(4-nitrophenyl)-2-(3,3,3-trifluoropropanesulfinyl)propanamide
null
null
null
InChI=1S/C20H17ClF2N6OS/c1-12-8-9-28(24-12)13-6-7-18(14(10-13)19(22)23)31-11-15-16(21)4-3-5-17(15)29-20(30)27(2)25-26-29/h3-10,19H,11H2,1-2H3
LTCOXDWTASTCBF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C=C2)N2C=CC(C)=N2)C(F)F)C(Cl)=CC=C1
C20H17ClF2N6OS
null
null
1-[3-chloro-2-({[2-(difluoromethyl)-4-(3-methyl-1H-pyrazol-1-yl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H26F2O3S/c1-6-15-10-14(2)18(16-8-7-9-17(11-16)30-24(26)27)12-19(15)22-20(28)13-21(29)25(3,4)23(22)31-5/h7-12,24H,6,13H2,1-5H3
LTCPBFBAUWIJAZ-UHFFFAOYSA-N
CCC1=C(C=C(C(C)=C1)C1=CC(OC(F)F)=CC=C1)C1=C(SC)C(C)(C)C(=O)CC1=O
C25H26F2O3S
null
null
4-[3'-(difluoromethoxy)-4-ethyl-6-methyl-[1,1'-biphenyl]-3-yl]-6,6-dimethyl-5-(methylsulfanyl)cyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/C25H31N3O5S.BrH/c1-6-32-21-12-17(11-18(25(2,3)4)23(21)33-34(5,30)31)20(29)14-28-13-16-9-10-19(15-7-8-15)27-22(16)24(28)26;/h9-12,15,26H,6-8,13-14H2,1-5H3;1H
LTCQBFMLFFMNJD-UHFFFAOYSA-N
CCOC1=CC(=CC(=C1OS(=O)(=O)C)C(C)(C)C)C(=O)CN2CC3=C(C2=N)N=C(C=C3)C4CC4.Br
C25H32BrN3O5S
CCOC1=CC(=CC(=C1OS(=O)(=O)C)C(C)(C)C)C(=O)CN2CC3=C(C2=N)N=C(C=C3)C4CC4.Br
[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-ethoxyphenyl] methanesulfonate;hydrobromide
2-tert-butyl-4-(2-{2-cyclopropyl-7-imino-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}acetyl)-6-ethoxyphenyl methanesulfonate hydrobromide
null
{"ep":2,"il":1,"in":1,"no":2,"us":3}
null
InChI=1S/C30H25N2.2C16H19N2.Ir/c1-19-8-5-11-22-26(19)23-16-21(20-9-3-2-4-10-20)17-24-27(23)32-25(18-31-28(22)32)30-14-6-12-29(24,30)13-7-15-30;2*1-11-10-14-16(4,5)15(2,3)12-8-6-7-9-13(12)18(14)17-11;/h2-5,8-10,16-18H,6-7,12-15H2,1H3;2*6-8,10H,1-5H3;/q3*-1;+3/i1D3;;;
LTCSSJKBEBKMCA-AGUGZIQGSA-N
[2H]C([2H])([2H])C1=CC=[C-]2C3=C1C1=CC(=CC4=C1N1C(=C[N](=C31)[Ir+3]2123[C-]5=CC=CC6=C5N5C(=CC(C)=[N]15)C(C)(C)C6(C)C)C15CCCC41CCC5)C1=CC=CC=C1.CC1=[N]2N2C(=C1)C(C)(C)C(C)(C)C1=C2[C-]3=CC=C1
C62H63IrN6
null
null
null
null
null
null
InChI=1S/C23H27N5OS2/c1-15-11-16(2)28(26-15)13-21(29)27-10-9-19(12-27)23-25-20(14-31-23)24-22(30)17(3)18-7-5-4-6-8-18/h4-8,11,14,17,19H,9-10,12-13H2,1-3H3,(H,24,30)
LTCSUFZMPGFNKW-UHFFFAOYSA-N
CC(C(=S)NC1=CSC(=N1)C1CCN(C1)C(=O)CN1N=C(C)C=C1C)C1=CC=CC=C1
C23H27N5OS2
null
null
N-(2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}-1,3-thiazol-4-yl)-2-phenylpropanethioamide
null
null
null
InChI=1S/C26H29ClN4O2/c27-20-10-9-16-11-18-14-31(15-19(18)12-17(16)13-20)23-7-3-1-5-21(23)28-25(32)30-26-29-22-6-2-4-8-24(22)33-26/h2,4,6,8-10,13,18-19,21,23H,1,3,5,7,11-12,14-15H2,(H2,28,29,30,32)/t18?,19?,21-,23?/m1/s1
LTCYZQOCQUCCOU-LHLXLEJZSA-N
[H]C12CN(CC1([H])CC1=CC(Cl)=CC=C1C2)C1CCCC[C@H]1NC(=O)NC1=NC2=CC=CC=C2O1
C26H29ClN4O2
null
null
3-(1,3-benzoxazol-2-yl)-1-[(1R)-2-{6-chloro-1H,2H,3H,3aH,4H,9H,9aH-benzo[f]isoindol-2-yl}cyclohexyl]urea
null
null
null
InChI=1S/C14H11Cl2FN4O/c15-10-2-4-12(20(6-5-18)14(10)22)21-13(16)9-7-8(17)1-3-11(9)19-21/h2,4,8H,1,3,6-7H2
LTCZBAGEKYKLFC-UHFFFAOYSA-N
FC1CCC2=NN(C(Cl)=C2C1)C1=CC=C(Cl)C(=O)N1CC#N
C14H11Cl2FN4O
null
null
2-[3-chloro-6-(3-chloro-5-fluoro-4,5,6,7-tetrahydro-2H-indazol-2-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetonitrile
null
null
null
InChI=1S/C19H19F4N7O4S/c1-4-35-17(13-8-14(26-34-13)33-18(22)23)25-24-16(15(20)21)32-9-11-10(2)6-5-7-12(11)30-19(31)29(3)27-28-30/h5-8,15,18H,4,9H2,1-3H3
LTCZSUVVXXKYFM-UHFFFAOYSA-N
CCSC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C1=CC(OC(F)F)=NO1
C19H19F4N7O4S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{[3-(difluoromethoxy)-1,2-oxazol-5-yl](ethylsulfanyl)methylidene}-2,2-difluoroethanehydrazonate
null
null
null
InChI=1S/C23H26ClN3O2/c1-29-23(28)15-12-13-20-19(14-15)26-22(17-10-7-11-18(25)21(17)24)27(20)16-8-5-3-2-4-6-9-16/h7,10-14,16H,2-6,8-9,25H2,1H3
LTDAYMQKULEQSW-UHFFFAOYSA-N
COC(=O)C1=CC=C2N(C3CCCCCCC3)C(=NC2=C1)C1=C(Cl)C(N)=CC=C1
C23H26ClN3O2
null
null
methyl 2-(3-amino-2-chlorophenyl)-1-cyclooctyl-1H-1,3-benzodiazole-5-carboxylate
null
null
null
InChI=1S/C25H23ClF3N7O3S/c1-13-9-20(25(27,28)29)32-36(13)12-21(37)35-8-7-14(10-18(35)23(38)30-2)24-31-22(34-40-24)17-11-19(39-33-17)15-5-3-4-6-16(15)26/h3-6,9,11,14,18H,7-8,10,12H2,1-2H3,(H,30,38)
LTDDSYJEVRFGFH-UHFFFAOYSA-N
CNC(=O)C1CC(CCN1C(=O)CN1N=C(C=C1C)C(F)(F)F)C1=NC(=NS1)C1=NOC(=C1)C1=C(Cl)C=CC=C1
C25H23ClF3N7O3S
null
null
4-{3-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-1,2,4-thiadiazol-5-yl}-N-methyl-1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidine-2-carboxamide
null
null
null
InChI=1S/C26H24F4N6OS2/c1-34(25(37)18-7-6-15-4-2-3-5-17(15)31-18)26-32-20(14-39-26)16-8-10-35(11-9-16)22(38)13-36-21(24(29)30)12-19(33-36)23(27)28/h2-7,12,14,16,23-24H,8-11,13H2,1H3
LTDGFPSBCFDRAL-UHFFFAOYSA-N
CN(C(=O)C1=NC2=C(C=CC=C2)C=C1)C1=NC(=CS1)C1CCN(CC1)C(=S)CN1N=C(C=C1C(F)F)C(F)F
C26H24F4N6OS2
null
null
N-[4-(1-{2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]ethanethioyl}piperidin-4-yl)-1,3-thiazol-2-yl]-N-methylquinoline-2-carboxamide
null
null
null
InChI=1S/C16H21NO7/c18-6-12-5-14(19)15(10-22-12)23-7-11-1-3-17(4-2-11)16(20)24-13-8-21-9-13/h5,10-11,13,18H,1-4,6-9H2
LTDJNNDTZSMYPW-UHFFFAOYSA-N
OCC1=CC(=O)C(OCC2CCN(CC2)C(=O)OC2COC2)=CO1
C16H21NO7
OCC1=CC(=O)C(OCC2CCN(CC2)C(=O)OC2COC2)=CO1
null
oxetan-3-yl 4-({[6-(hydroxymethyl)-4-oxo-4H-pyran-3-yl]oxy}methyl)piperidine-1-carboxylate
null
null
null
InChI=1S/C18H16ClF2N7O4S/c1-26(2)33(30,31)14-5-10(28-9-24-17(19)25-28)7-22-15(14)27-8-23-13-4-3-11(32-18(20)21)6-12(13)16(27)29/h3-7,9,18,23H,8H2,1-2H3
LTDPJYGDQAJYHP-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(Cl)=N1)N1CNC2=CC=C(OC(F)F)C=C2C1=O
C18H16ClF2N7O4S
null
null
5-(3-chloro-1H-1,2,4-triazol-1-yl)-2-[6-(difluoromethoxy)-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N,N-dimethylpyridine-3-sulfonamide
null
null
null
InChI=1S/C12H19P/c1-11(2,3)10-8-5-6-9-12(4,7-8)13(9)10/h5-6,8-10H,7H2,1-4H3
LTDQLSCDTSWHPT-UHFFFAOYSA-N
CC(C)(C)C1C2CC3(C)C(C=C2)P13
C12H19P
CC(C)(C)C1C2CC3(C)C(C=C2)P13
null
8-tert-butyl-7-methyl-1-phosphatricyclo[3.2.1.0²,⁷]oct-3-ene
null
null
null
InChI=1S/C23H24ClF7N4O4S2/c1-4-9-34(10-5-2)41(38,39)18-7-6-8-32-19(18)35-13-33(3)16-12-17(15(24)11-14(16)20(35)36)40(37)23(30,31)21(25,26)22(27,28)29/h6-8,11-12H,4-5,9-10,13H2,1-3H3
LTDSDPDOHVLUGE-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=CC=C1)N1CN(C)C2=CC(=C(Cl)C=C2C1=O)[S](=O)C(F)(F)C(F)(F)C(F)(F)F
C23H24ClF7N4O4S2
null
null
2-[6-chloro-7-(1,1,2,2,3,3,3-heptafluoropropanesulfinyl)-1-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N,N-dipropylpyridine-3-sulfonamide
null
null
null
InChI=1S/C24H24N4/c1-3-22-15-24(20-9-6-14-25-16-20)27-28(22)23-12-10-21(11-13-23)26-17-19-8-5-4-7-18(19)2/h4-16,26H,3,17H2,1-2H3
LTDYIDRPEYYIRH-UHFFFAOYSA-N
CCC1=CC(=NN1C1=CC=C(NCC2=C(C)C=CC=C2)C=C1)C1=CN=CC=C1
C24H24N4
CCC1=CC(=NN1C2=CC=C(C=C2)NCC3=CC=CC=C3C)C4=CN=CC=C4
4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)-N-[(2-methylphenyl)methyl]aniline
4-[5-ethyl-3-(pyridin-3-yl)-1H-pyrazol-1-yl]-N-[(2-methylphenyl)methyl]aniline
{"alternativeParents":["CHEMONTID:0002006","CHEMONTID:0002019","CHEMONTID:0003924","CHEMONTID:0002673","CHEMONTID:0000284","CHEMONTID:0001091","CHEMONTID:0002458","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004204","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C34H49N3O8S/c1-7-10-23(4)37(26(9-3)11-8-2)31(38)20-36-19-28(25-14-17-29-30(18-25)45-22-44-29)32(34(39)35-46(6,40)41)33(36)24-12-15-27(16-13-24)43-21-42-5/h12-18,23,26,28,32-33H,7-11,19-22H2,1-6H3,(H,35,39)/t23?,26?,28-,32-,33+/m1/s1
LTEARXWHJFZHMO-QPLPSGEKSA-N
CCCC(C)N(C(CC)CCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C(=O)N[S](C)(=O)=O)C1=CC=C2OCOC2=C1
C34H49N3O8S
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(hexan-3-yl)(pentan-2-yl)carbamoyl]methyl}-N-methanesulfonyl-2-[4-(methoxymethoxy)phenyl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C31H36N2O3/c1-2-3-4-11-33-19-27(30(36)32-31-16-20-12-21(17-31)14-22(13-20)18-31)29(35)26-15-24(7-10-28(26)33)23-5-8-25(34)9-6-23/h5-10,15,19-22,34H,2-4,11-14,16-18H2,1H3,(H,32,36)
LTECOPCFMDYHKR-UHFFFAOYSA-N
CCCCCN1C=C(C(=O)C2=C1C=CC(=C2)C3=CC=C(C=C3)O)C(=O)NC45CC6CC(C4)CC(C6)C5
C31H36N2O3
CCCCCN1C=C(C(=O)C2=C1C=CC(=C2)C3=CC=C(C=C3)O)C(=O)NC45CC6CC(C4)CC(C6)C5
N-(1-adamantyl)-6-(4-hydroxyphenyl)-4-oxo-1-pentylquinoline-3-carboxamide
N-(adamantan-1-yl)-6-(4-hydroxyphenyl)-4-oxo-1-pentyl-1,4-dihydroquinoline-3-carboxamide
{"alternativeParents":["CHEMONTID:0002252","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0001322","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C19H19F3N6O4S/c1-5-33(30,31)16-14(24-13-7-6-12(19(20,21)22)26-28(13)16)11-8-27(4)17(25-15(11)29)32-10-18(2,3)9-23/h6-8H,5,10H2,1-4H3
LTEFVSKBVCEDOK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C(F)(F)F)C1=CN(C)C(OCC(C)(C)C#N)=NC1=O
C19H19F3N6O4S
null
null
3-({5-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1-methyl-4-oxo-1,4-dihydropyrimidin-2-yl}oxy)-2,2-dimethylpropanenitrile
null
null
null
InChI=1S/C12H10Cl2N4O3/c1-5-8(14)9(19)7(11(21)18(5)2)10(20)17-12-15-3-6(13)4-16-12/h3-4,19H,1-2H3,(H,15,16,17,20)
LTEFWVBVSADWRN-UHFFFAOYSA-N
CN1C(C)=C(Cl)C(O)=C(C(=O)NC2=NC=C(Cl)C=N2)C1=O
C12H10Cl2N4O3
CC1=C(C(=C(C(=O)N1C)C(=O)NC2=NC=C(C=N2)Cl)O)Cl
5-chloro-N-(5-chloropyrimidin-2-yl)-4-hydroxy-1,6-dimethyl-2-oxopyridine-3-carboxamide
5-chloro-N-(5-chloropyrimidin-2-yl)-4-hydroxy-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0000367","CHEMONTID:0001893","CHEMONTID:0001160","CHEMONTID:0004151","CHEMONTID:0004152","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0004150","CHEMONTID:000027...
{"ep":2,"jp":2,"us":2,"wo":2}
null
InChI=1S/C35H39BrF2N6O5/c1-5-6-7-8-20(2)44(23-10-11-26(37)25(36)16-23)31(45)18-43-17-24(22-14-29(47-4)34-30(15-22)48-19-49-34)32(35-39-41-42-40-35)33(43)21-9-12-28(46-3)27(38)13-21/h9-16,20,24,32-33H,5-8,17-19H2,1-4H3,(H,39,40,41,42)/t20?,24-,32-,33+/m1/s1
LTEHEQGFGUELME-IBFMENLWSA-N
CCCCCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(OC)C=C1)C1=NN=NN1)C1=CC(OC)=C2OCOC2=C1)C1=CC(Br)=C(F)C=C1
C35H39BrF2N6O5
null
null
N-(3-bromo-4-fluorophenyl)-2-[(2R,3R,4S)-2-(3-fluoro-4-methoxyphenyl)-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]-N-(heptan-2-yl)acetamide
null
null
null
InChI=1S/C5H13OPS2/c1-3-5-7(8,9)6-4-2/h3-5H2,1-2H3,(H,8,9)
LTEOQSLXUGLYLM-UHFFFAOYSA-N
CCC[P](S)(=S)OCC
C5H13OPS2
CCCP(S)(=S)OCC
ethoxy-propyl-sulfanyl-sulfanylidene-lambda5-phosphane
ethyl propyl(sulfanyl)sulfanylidenephosphinite
{"alternativeParents":["CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001438","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Organothiophosphorus compound","Organic oxygen compound","Hydrocarbon derivative","Organooxygen comp...
{"ca":1,"gb":2,"us":4}
null
InChI=1S/C24H44N4O7/c1-11-34-16(29)12-25-20(30)17(13(2)3)26-21(31)18(14(4)5)27-22(32)19(15(6)7)28-23(33)35-24(8,9)10/h13-15,17-19H,11-12H2,1-10H3,(H,25,30)(H,26,31)(H,27,32)(H,28,33)/t17-,18-,19-/m0/s1/i27+1
LTEVRJAKIIVOQC-GFBXBVBLSA-N
CCOC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([15NH]C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C
C24H44N4O7
null
null
ethyl 2-[(2S)-2-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]acetate
null
null
null
InChI=1S/C23H29F2N5O2/c1-16(2)28-29(3)14-23(31)30-11-9-17(10-12-30)13-18-7-8-22(27-26-18)32-15-19-20(24)5-4-6-21(19)25/h4-8,17H,9-15H2,1-3H3
LTEZFIMVYGVGAF-UHFFFAOYSA-N
CN(CC(=O)N1CCC(CC2=CC=C(OCC3=C(F)C=CC=C3F)N=N2)CC1)N=C(C)C
C23H29F2N5O2
null
null
1-[4-({6-[(2,6-difluorophenyl)methoxy]pyridazin-3-yl}methyl)piperidin-1-yl]-2-[1-methyl-2-(propan-2-ylidene)hydrazin-1-yl]ethan-1-one
null
null
null
InChI=1S/C27H40N6O4/c1-8-28-25-29-17-22-23(30-25)31(6)14-15-33(24(22)34)21-11-9-10-20(16-21)18-36-19(2)12-13-32(7)26(35)37-27(3,4)5/h9-11,16-17,19H,8,12-15,18H2,1-7H3,(H,28,29,30)
LTEZLOFAJKXQFP-UHFFFAOYSA-N
CCNC1=NC=C2C(=N1)N(CCN(C2=O)C3=CC=CC(=C3)COC(C)CCN(C)C(=O)OC(C)(C)C)C
C27H40N6O4
CCNC1=NC=C2C(=N1)N(CCN(C2=O)C3=CC=CC(=C3)COC(C)CCN(C)C(=O)OC(C)(C)C)C
tert-butyl N-[3-[[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]methoxy]butyl]-N-methylcarbamate
tert-butyl N-[3-({3-[2-(ethylamino)-9-methyl-5-oxo-5H,6H,7H,8H,9H-pyrimido[4,5-e][1,4]diazepin-6-yl]phenyl}methoxy)butyl]-N-methylcarbamate
null
null
null
InChI=1S/C26H30N6O2/c1-4-32-23(17-19(2)29-32)25(33)28-14-13-21(18-20-9-6-5-7-10-20)30(3)26(34)22-11-8-12-24-27-15-16-31(22)24/h5-12,15-17,21H,4,13-14,18H2,1-3H3,(H,28,33)/t21-/m1/s1
LTEZMWYBGBBXHM-OAQYLSRUSA-N
CCN1N=C(C)C=C1C(=O)NCC[C@H](CC1=CC=CC=C1)N(C)C(=O)C1=CC=CC2=NC=CN12
C26H30N6O2
CCN1N=C(C)C=C1C(=O)NCCC(CC1=CC=CC=C1)N(C)C(=O)C1=CC=CC2=NC=CN12
N-[(2S)-4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-phenylbutan-2-yl]-N-methylimidazo[1,2-a]pyridine-5-carboxamide
N-[(2S)-4-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)formamido]-1-phenylbutan-2-yl]-N-methylimidazo[1,2-a]pyridine-5-carboxamide
null
null
null
InChI=1S/C27H29N7O6S2/c1-32(25(36)17-33-11-5-6-12-33)21-10-9-20(29-16-21)15-23(35)26-30-27(42(28,39)40)31-34(26)22-13-18-7-3-4-8-19(18)14-24(22)41(2,37)38/h3-4,7-10,13-14,16H,5-6,11-12,15,17H2,1-2H3,(H2,28,39,40)
LTFFQDQELZIBKI-UHFFFAOYSA-N
CN(C(=O)CN1CCCC1)C1=CC=C(CC(=O)C2=NC(=NN2C2=CC3=C(C=CC=C3)C=C2[S](C)(=O)=O)[S](N)(=O)=O)N=C1
C27H29N7O6S2
CN(C(=O)CN1CCCC1)C1=CC=C(CC(=O)C2=NC(=NN2C2=CC3=C(C=CC=C3)C=C2S(C)(=O)=O)S(N)(=O)=O)N=C1
null
N-(6-{2-[1-(3-methanesulfonylnaphthalen-2-yl)-3-sulfamoyl-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-3-yl)-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C22H28N4O5/c1-14(25-15(2)27)6-4-5-10-26-19(9-11-30-3)23-12-18(22(26)29)20(28)17-13-24-31-21(17)16-7-8-16/h12-13,16H,4-11H2,1-3H3
LTFFRJWEHNDGLS-UHFFFAOYSA-N
COCCC1=NC=C(C(=O)C2=C(ON=C2)C2CC2)C(=O)N1CCCCC(C)=NC(C)=O
C22H28N4O5
null
null
N-{6-[5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-(2-methoxyethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]hexan-2-ylidene}acetamide
null
null
null
InChI=1S/C27H43ClN4/c1-21(2)24-11-7-23(8-12-24)18-27(20-31-26(19-29)6-5-17-32(3)4)30-16-15-22-9-13-25(28)14-10-22/h7-14,21,26-27,30-31H,5-6,15-20,29H2,1-4H3/t26-,27-/m0/s1
LTFGNPGNZBSDQT-SVBPBHIXSA-N
CC(C)C1=CC=C(C[C@@H](CN[C@H](CN)CCCN(C)C)NCCC2=CC=C(Cl)C=C2)C=C1
C27H43ClN4
CC(C)C1=CC=C(CC(CNC(CN)CCCN(C)C)NCCC2=CC=C(Cl)C=C2)C=C1
null
[(4S)-5-amino-4-{[(2S)-2-{[2-(4-chlorophenyl)ethyl]amino}-3-[4-(propan-2-yl)phenyl]propyl]amino}pentyl]dimethylamine
null
null
null
InChI=1S/C18H20ClF5N2O/c1-4-5-26(3)10-25-13-7-12(16(20)21)14(6-11(13)2)27-9-17(8-15(17)19)18(22,23)24/h4,6-7,10,15-16H,1,5,8-9H2,2-3H3
LTFNFVSXTHRXBC-UHFFFAOYSA-N
CN(CC=C)C=NC1=CC(C(F)F)=C(OCC2(CC2Cl)C(F)(F)F)C=C1C
C18H20ClF5N2O
null
null
N'-(4-{[2-chloro-1-(trifluoromethyl)cyclopropyl]methoxy}-5-(difluoromethyl)-2-methylphenyl)-N-methyl-N-(prop-2-en-1-yl)methanimidamide
null
null
null
InChI=1S/C29H53N13O9/c1-13(36-18(6)43)23(46)41-19(9-7-11-34-28(30)31)25(48)39-15(3)22(45)37-14(2)21(44)38-16(4)24(47)42-20(10-8-12-35-29(32)33)26(49)40-17(5)27(50)51/h13-17,19-20H,7-12H2,1-6H3,(H,36,43)(H,37,45)(H,38,44)(H,39,48)(H,40,49)(H,41,46)(H,42,47)(H,50,51)(H4,30,31,34)(H4,32,33,35)/t13-,14-,15-,16-,17-,19-,20-...
LTFSZJXNSVKQQS-WSVRAQSBSA-N
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)O)NC(=O)C
C29H53N13O9
CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O)NC(=O)C
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
null
null
null
null
InChI=1S/C20H21FO3/c1-2-17-19(22-12-14-8-4-6-10-16(14)21)20-18(24-17)15-9-5-3-7-13(15)11-23-20/h3-10,17-20H,2,11-12H2,1H3/t17-,18-,19+,20+/m1/s1
LTFWQIRKSLNLNG-ZRNYENFQSA-N
CC[C@@H]1[C@@H]([C@@H]2[C@H](O1)C3=CC=CC=C3CO2)OCC4=CC=CC=C4F
C20H21FO3
CCC1C(C2C(O1)C3=CC=CC=C3CO2)OCC4=CC=CC=C4F
(2R,3S,3aS,9bR)-2-ethyl-3-[(2-fluorophenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene
(2R,4R,5S,6S)-4-ethyl-5-[(2-fluorophenyl)methoxy]-3,7-dioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-triene
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0001100","CHEMONTID:0001540","CHEMONTID:0001031","CHEMONTID:0001967","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003411","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"cn":1,"de":1,"ep":1,"jp":2,"us":2}
null
InChI=1S/C41H52Cl2N2O3/c1-36(2)15-17-41(35(46)47-8)18-16-39(6)27(28(41)21-36)11-12-31-38(5)20-25-32(24-10-9-23(42)19-29(24)43)26(22-44)34(45)48-33(25)37(3,4)30(38)13-14-40(31,39)7/h9-11,19,28,30-32H,12-18,20-21,45H2,1-8H3/t28-,30-,31+,32?,38-,39+,40+,41-/m0/s1
LTGARHYXXUAMGC-YQMCFKKUSA-N
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC4=C(OC(N)=C(C#N)C4C4=C(Cl)C=C(Cl)C=C4)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC
C41H52Cl2N2O3
[H]C12CC(C)(C)CCC1(CCC1(C)C2=CCC2([H])C3(C)CC4=C(OC(N)=C(C#N)C4C4=C(Cl)C=C(Cl)C=C4)C(C)(C)C3([H])CCC12C)C(=O)OC
null
methyl (4aS,6aS,6bR,8aR,14aR,14bR,16bS)-11-amino-12-cyano-13-(2,4-dichlorophenyl)-2,2,6a,6b,9,9,14a-heptamethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,6bH,7H,8H,8aH,9H,13H,14H,14aH,14bH,15H,16bH-chryseno[1,2-g]chromene-4a-carboxylate
null
null
null
InChI=1S/C31H34FN5O3/c1-5-6-17-35(2)21-31(39)36(3)24-11-10-22(26(32)19-24)18-30(38)29-20-28(27-9-7-8-16-33-27)34-37(29)23-12-14-25(40-4)15-13-23/h7-16,19-20H,5-6,17-18,21H2,1-4H3
LTGDBXKUTZOTGG-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1=CC(F)=C(CC(=O)C2=CC(=NN2C2=CC=C(OC)C=C2)C2=CC=CC=N2)C=C1
C31H34FN5O3
null
null
2-[butyl(methyl)amino]-N-(3-fluoro-4-{2-[1-(4-methoxyphenyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-oxoethyl}phenyl)-N-methylacetamide
null
null
null
InChI=1S/C18H26O5S.2Ag/c19-17(20)14-11-15(18(21)22)13-16(12-14)23-9-7-5-3-1-2-4-6-8-10-24;;/h11-13,24H,1-10H2,(H,19,20)(H,21,22);;
LTGGLXMHMWIZHD-UHFFFAOYSA-N
[Ag].[Ag].OC(=O)C1=CC(=CC(OCCCCCCCCCCS)=C1)C(O)=O
C18H26Ag2O5S
null
null
5-[(10-sulfanyldecyl)oxy]benzene-1,3-dicarboxylic acid disilver
null
null
null
InChI=1S/C22H18N2O3S/c1-23-19-9-5-4-8-18(19)22(28-16-13-11-15(27-2)12-14-16)21(23)17-7-3-6-10-20(17)24(25)26/h3-14H,1-2H3
LTGHCCVTZPDPJK-UHFFFAOYSA-N
CN1C2=CC=CC=C2C(=C1C3=CC=CC=C3[N+](=O)[O-])SC4=CC=C(C=C4)OC
C22H18N2O3S
CN1C2=CC=CC=C2C(=C1C3=CC=CC=C3[N+](=O)[O-])SC4=CC=C(C=C4)OC
3-(4-methoxyphenyl)sulfanyl-1-methyl-2-(2-nitrophenyl)indole
3-[(4-methoxyphenyl)sulfanyl]-1-methyl-2-(2-nitrophenyl)-1H-indole
{"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0003864","CHEMONTID:0004197","CHEMONTID:0000036","CHEMONTID:0002359","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004612","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0002809","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:000150...
null
null
InChI=1S/C19H22F2N6O/c1-4-13-8-23-27(10-13)15-6-5-14(22-9-15)7-12(2)24-19(28)16-11-26(3)25-17(16)18(20)21/h5-6,8-12,18H,4,7H2,1-3H3,(H,24,28)
LTGIZOBLGSQSQT-UHFFFAOYSA-N
CCC1=CN(N=C1)C1=CC=C(CC(C)NC(=O)C2=CN(C)N=C2C(F)F)N=C1
C19H22F2N6O
null
null
3-(difluoromethyl)-N-{1-[5-(4-ethyl-1H-pyrazol-1-yl)pyridin-2-yl]propan-2-yl}-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C22H28ClF3N2O6S/c1-5-7-10-33-19-8-9-27(20(19)29)17-12-18(16(23)11-15(17)4)28(35(31,32)22(24,25)26)13-34-21(30)14(3)6-2/h5,7,11-12,14,19H,6,8-10,13H2,1-4H3
LTGMKYARVQIXMY-UHFFFAOYSA-N
CCC(C)C(=O)OCN(C1=CC(N2CCC(OCC=CC)C2=O)=C(C)C=C1Cl)[S](=O)(=O)C(F)(F)F
C22H28ClF3N2O6S
null
null
(N-{5-[3-(but-2-en-1-yloxy)-2-oxopyrrolidin-1-yl]-2-chloro-4-methylphenyl}trifluoromethanesulfonamido)methyl 2-methylbutanoate
null
null
null
InChI=1S/C10H17NO/c11-7-6-10(12)8-9-4-2-1-3-5-9/h9-10,12H,1-6,8H2
LTGOKZJRCIACCW-UHFFFAOYSA-N
OC(CC#N)CC1CCCCC1
C10H17NO
C1CCC(CC1)CC(CC#N)O
4-cyclohexyl-3-hydroxybutanenitrile
4-cyclohexyl-3-hydroxybutanenitrile
{"alternativeparents":["CHEMONTID:0000362","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0001661","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0000129","substituents":["Secondary alcohol","Nitrile","Carb...
null
null
InChI=1S/C22H23NO5/c1-14(16-5-7-17(26-2)8-6-16)23-13-15-4-9-19(27-3)18(12-15)20-10-11-21(28-20)22(24)25/h4-12,14,23H,13H2,1-3H3,(H,24,25)/t14-/m1/s1
LTGTXDMLXNMVSQ-CQSZACIVSA-N
COC1=CC=C(C=C1)[C@@H](C)NCC1=CC(C2=CC=C(O2)C(O)=O)=C(OC)C=C1
C22H23NO5
COC1=CC=C(C=C1)C(C)NCC1=CC(C2=CC=C(O2)C(O)=O)=C(OC)C=C1
5-[2-methoxy-5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]furan-2-carboxylic acid
5-[2-methoxy-5-({[(1R)-1-(4-methoxyphenyl)ethyl]amino}methyl)phenyl]furan-2-carboxylic acid
null
{"ca":1,"jp":3,"tw":1,"us":3}
null
InChI=1S/C10H18O4S2.C5H5.CO.Co/c1-9(2,3)15(11,12)7-8-16(13,14)10(4,5)6;1-2-4-5-3-1;1-2;/h1-6H3;1-5H;;/q;-1;;+1
LTGUPJPKSIMLDM-UHFFFAOYSA-N
[Co+]12345([C](#[C]1[S](C(C)(C)C)(=O)=O)[S](C(C)(C)C)(=O)=O)(C#[O])[CH-]1[CH]2=[CH]3[CH]4=[CH]51
C16H23CoO5S2
[Co+]12345([C](#[C]1S(C(C)(C)C)(=O)=O)S(C(C)(C)C)(=O)=O)(C#[O])[CH-]1[CH]2=[CH]3[CH]4=[CH]51
null
1-(hydroxymethyl)-2,3-bis(2-methylpropane-2-sulfonyl)-1-cobaltaspiro[cyclopropane-1,1'-pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2',4'-dien-2-yn-1-ylium-6'-uide
null
null
null
InChI=1S/C22H22N8O3/c1-4-6-15-7-5-8-18(30-22(31)28(2)26-27-30)16(15)14-33-20-10-12-29(25-20)21-17(13-23)24-11-9-19(21)32-3/h5,7-12H,4,6,14H2,1-3H3
LTGUZSFLWPWZSZ-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(N=CC=C1OC)C#N
C22H22N8O3
null
null
4-methoxy-3-(3-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-propylphenyl]methoxy}-1H-pyrazol-1-yl)pyridine-2-carbonitrile
null
null
null
InChI=1S/C13H15N3O4/c1-7-3-11(18)15-13(20)16(7)5-10-9(6-17)4-14-8(2)12(10)19/h3-4,17,19H,5-6H2,1-2H3,(H,15,18,20)
LTGXUQMYNQLWFX-UHFFFAOYSA-N
CC1=CC(=O)NC(=O)N1CC1=C(O)C(C)=NC=C1CO
C13H15N3O4
null
null
1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C13H21NO/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10H,2-6,11,14H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,11D2
LTGYTOOKQWFTQG-KZWIBRBYSA-N
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC1=CC=C(N)C=C1
C13H21NO
null
null
4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-²H₁₅)heptyloxy]aniline
null
null
null
InChI=1S/C25H33N3O6S/c1-32-22-9-7-19(26-35(30,31)20-8-10-23(33-2)24(16-20)34-3)15-21(22)25(29)28-12-4-11-27(13-14-28)17-18-5-6-18/h7-10,15-16,18,26H,4-6,11-14,17H2,1-3H3
LTHBHDRGYHFQAQ-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)[S](=O)(=O)NC1=CC(C(=O)N2CCCN(CC3CC3)CC2)=C(OC)C=C1
C25H33N3O6S
COC1=C(OC)C=C(C=C1)S(=O)(=O)NC1=CC(C(=O)N2CCCN(CC3CC3)CC2)=C(OC)C=C1
null
N-{3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-4-methoxyphenyl}-3,4-dimethoxybenzene-1-sulfonamide
null
null
null
InChI=1S/C28H25Cl2N3O/c29-23-5-2-6-24(30)25(23)26-22(27(34-32-26)20-7-8-20)14-19-15-28(16-19)9-11-33(12-10-28)21-4-1-3-18(13-21)17-31/h1-6,13-14,20H,7-12,15-16H2
LTHCVGKALQGRGH-UHFFFAOYSA-N
C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)C=C4CC5(C4)CCN(CC5)C6=CC=CC(=C6)C#N
C28H25Cl2N3O
C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)C=C4CC5(C4)CCN(CC5)C6=CC=CC(=C6)C#N
3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]benzonitrile
3-(2-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene}-7-azaspiro[3.5]nonan-7-yl)benzonitrile
null
null
null
InChI=1S/C19H24FNO3/c1-23-18(22)14-9-13-3-7-21(12-16(13)17(20)10-14)15-4-8-24-19(11-15)5-2-6-19/h9-10,15H,2-8,11-12H2,1H3/t15-/m1/s1
LTHFBMXQZWQVDG-OAHLLOKOSA-N
COC(=O)C1=CC2=C(CN(CC2)[C@@H]3CCOC4(C3)CCC4)C(=C1)F
C19H24FNO3
COC(=O)C1=CC2=C(CN(CC2)C3CCOC4(C3)CCC4)C(=C1)F
methyl 8-fluoro-2-[(8R)-5-oxaspiro[3.5]nonan-8-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
methyl 8-fluoro-2-[(8R)-5-oxaspiro[3.5]nonan-8-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
null
null
null
InChI=1S/C23H19ClF3N5O2S/c1-4-6-14-7-5-8-19(32-22(33)31(3)29-30-32)16(14)11-34-20-10-18(24)15(9-17(20)23(25,26)27)21-28-13(2)12-35-21/h4-10,12H,11H2,1-3H3
LTHJNNIUVTVYHK-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=NC(C)=CS2)C(Cl)=C1)C(F)(F)F
C23H19ClF3N5O2S
null
null
1-(2-{[5-chloro-4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H8F3N5O2/c1-8-4-22-14(23-5-8)25-10-2-9(15(16,17)18)6-21-13(10)11-7-20-12(3-19)24-11/h2,4-7H,1H3
LTHLLCIGWYNDAN-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=CC(=C2)C(F)(F)F)C2=CN=C(O2)C#N)N=C1
C15H8F3N5O2
null
null
5-{3-[(5-methylpyrimidin-2-yl)oxy]-5-(trifluoromethyl)pyridin-2-yl}-1,3-oxazole-2-carbonitrile
null
null
null
InChI=1S/C22H18BrClN6O2/c1-3-25-22(32)18-13-7-4-5-9-15(13)27-12(2)19(18)28-21(31)16-11-17(23)29-30(16)20-14(24)8-6-10-26-20/h4-11H,3H2,1-2H3,(H,25,32)(H,28,31)
LTHSOJUHICLGST-UHFFFAOYSA-N
CCNC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=C(Cl)C=CC=N2)C(C)=NC2=C1C=CC=C2
C22H18BrClN6O2
null
null
3-[3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-N-ethyl-2-methylquinoline-4-carboxamide
null
null
null
InChI=1S/C23H18N2O5/c1-3-5-13-14-8-12-10-25-18(20(12)24-17(14)6-7-19(13)26)9-16-15(21(25)27)11-30-22(28)23(16,29)4-2/h1,6-9,26,29H,4-5,10-11H2,2H3/t23-/m0/s1
LTHXULCMCIORDP-QHCPKHFHSA-N
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(CC#C)C(O)=CC=C4N=C13)C2=O
C23H18N2O5
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CC#C)O)O
null
(19S)-19-ethyl-7,19-dihydroxy-8-(prop-2-yn-1-yl)-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
{"alternativeParents":["CHEMONTID:0000057","CHEMONTID:0002111","CHEMONTID:0001160","CHEMONTID:0004646","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000160","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0004478","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C14H10Cl2N4O6/c1-6-8(3-4-9(12(6)15)18(21)22)17-14-7(2)13(16)10(19(23)24)5-11(14)20(25)26/h3-5,17H,1-2H3
LTIADTSZOWOTQD-UHFFFAOYSA-N
CC1=C(NC2=C(C=C(C(Cl)=C2C)[N](=O)=O)[N](=O)=O)C=CC(=C1Cl)[N](=O)=O
C14H10Cl2N4O6
null
null
3-chloro-N-(3-chloro-2-methyl-4-nitrophenyl)-2-methyl-4,6-dinitroaniline
null
null
null
InChI=1S/C18H29N.ClH/c1-5-9-19(10-6-2)18-12-16-8-7-15(14(3)4)11-17(16)13-18;/h7-8,11,14,18H,5-6,9-10,12-13H2,1-4H3;1H
LTIAWERZXHSYDC-UHFFFAOYSA-N
Cl.CCCN(CCC)C1CC2=CC=C(C=C2C1)C(C)C
C18H30ClN
null
null
5-(propan-2-yl)-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine hydrochloride
null
null
null
InChI=1S/C18H17F4IN4O4S/c1-2-26-9-27(15-14(32(24,29)30)4-3-5-25-15)16(28)10-6-13(11(23)7-12(10)26)31-8-18(21,22)17(19)20/h3-7,17H,2,8-9H2,1H3,(H2,24,29,30)
LTIAYOXOSDWJFJ-UHFFFAOYSA-N
CCN1CN(C(=O)C2=CC(OCC(F)(F)C(F)F)=C(I)C=C12)C1=C(C=CC=N1)[S](N)(=O)=O
C18H17F4IN4O4S
null
null
2-[1-ethyl-7-iodo-4-oxo-6-(2,2,3,3-tetrafluoropropoxy)-1,2,3,4-tetrahydroquinazolin-3-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C29H29ClFN3O5S/c30-18-2-8-23(25(13-18)38-11-10-35)27(36)33-20-3-5-21(6-4-20)34-28(37)24-14-19(31)16-32-29(24)39-22-7-1-17-9-12-40-26(17)15-22/h1-2,7-8,13-16,20-21,35H,3-6,9-12H2,(H,33,36)(H,34,37)/t20-,21+
LTICPXHOWOBRKA-OYRHEFFESA-N
OCCOC1=C(C=CC(Cl)=C1)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)C1=C(OC2=CC=C3CCSC3=C2)N=CC(F)=C1
C29H29ClFN3O5S
OCCOC1=C(C=CC(Cl)=C1)C(=O)NC1CCC(CC1)NC(=O)C1=C(OC2=CC=C3CCSC3=C2)N=CC(F)=C1
null
2-(2,3-dihydro-1-benzothiophen-6-yloxy)-5-fluoro-N-[(1s,4s)-4-[4-chloro-2-(2-hydroxyethoxy)benzamido]cyclohexyl]pyridine-3-carboxamide
null
null
null
InChI=1S/C22H22F2N2O2.C2HF3O2/c23-18-6-7-20(24)19(13-18)17-12-21(16-4-2-1-3-5-16)26(14-17)15-22(27)25-8-10-28-11-9-25;3-2(4,5)1(6)7/h1-7,12-13,21H,8-11,14-15H2;(H,6,7)/t21-;/m0./s1
LTIFEINXLWFADI-BOXHHOBZSA-N
OC(=O)C(F)(F)F.FC1=CC(C2=C[C@H](N(CC(=O)N3CCOCC3)C2)C2=CC=CC=C2)=C(F)C=C1
C24H23F5N2O4
null
null
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-1-(morpholin-4-yl)ethan-1-one; trifluoroacetic acid
null
null
null
InChI=1S/C23H24F4N6O5S2/c1-28-40(36,37)19-11-31(23-29-16(13-39-23)22(35)38-12-14-5-3-2-4-6-14)7-8-32(19)18(34)10-33-17(21(26)27)9-15(30-33)20(24)25/h2-6,9,13,19-21,28H,7-8,10-12H2,1H3
LTIIHVFXLKWFTR-UHFFFAOYSA-N
CN[S](=O)(=O)C1CN(CCN1C(=O)CN1N=C(C=C1C(F)F)C(F)F)C1=NC(=CS1)C(=O)OCC1=CC=CC=C1
C23H24F4N6O5S2
null
null
benzyl 2-(4-{2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-3-(methylsulfamoyl)piperazin-1-yl)-1,3-thiazole-4-carboxylate
null
null
null
InChI=1S/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H
LTIKIBFTASQKMM-UHFFFAOYSA-N
C1=CC(=CC=C1C(C2=CC=C(C=C2)N=C=O)C3=CC=C(C=C3)N=C=O)N=C=O
C22H13N3O3
C1=CC(=CC=C1C(C2=CC=C(C=C2)N=C=O)C3=CC=C(C=C3)N=C=O)N=C=O
1-[bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene
1-[bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0000501","CHEMONTID:0003633","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Triphenyl compound","Monocyclic benzene moiety","Isocyanate","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipo...
{"de":84,"no":4,"be":1,"fi":8,"tw":11,"ch":2,"in":21,"jp":198,"lu":1,"cn":95,"ep":321,"it":4,"fr":1,"br":2,"se":9,"wo":205,"gb":50,"ca":83,"nl":8,"us":537}
null
InChI=1S/C92H145N27O27/c1-14-46(10)74(90(143)109-57(26-30-68(96)124)91(144)119-32-16-18-64(119)87(140)117-73(45(8)9)88(141)108-55(24-28-66(94)122)81(134)115-63(92(145)146)38-70(98)126)118-82(135)56(25-29-67(95)123)107-75(128)48(12)104-80(133)54(23-27-65(93)121)106-76(129)49(13)105-83(136)60(35-50-19-21-52(120)22-20-50)...
LTILSOYBGYVBIS-LBHDNRKQSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@...
C92H145N27O27
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1)C(C)C)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(O)=O
null
(2S)-3-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-2-{[(2S)-1-[(2S)-4-carbamoyl-2-[(2S,3S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-3-carbamoyl-2-[(2S)-4-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamido]propanamido]acetamido}propanamido]-3-methylbutanamid...
null
null
null
InChI=1S/C28H21F3N6O3S/c29-28(30,31)25-15-24(21-9-5-13-32-17-21)36-37(25)22-11-12-26(33-18-22)35-27(38)20-8-4-10-23(14-20)41(39,40)34-16-19-6-2-1-3-7-19/h1-15,17-18,34H,16H2,(H,33,35,38)
LTIMOSOCQWRBAB-UHFFFAOYSA-N
C1=CC=C(C=C1)CNS(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC=C(C=C3)N4C(=CC(=N4)C5=CN=CC=C5)C(F)(F)F
C28H21F3N6O3S
C1=CC=C(C=C1)CNS(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC=C(C=C3)N4C(=CC(=N4)C5=CN=CC=C5)C(F)(F)F
3-(benzylsulfamoyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide
3-(benzylsulfamoyl)-N-{5-[3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0000178","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0000087","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000...
{"jp":1,"ca":1}
null
InChI=1S/C24H26F2N2O5S/c1-5-8-14-9-7-10-15-11-12-16(34-23(25)26)18(17(14)15)19-20(33-24(30)32-4)21(31-3)27-28(13-6-2)22(19)29/h7,9-12,23H,5-6,8,13H2,1-4H3
LTIRZENNIYDJOL-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)OC)=C(C1=O)C1=C(SC(F)F)C=CC2=C1C(CCC)=CC=C2
C24H26F2N2O5S
null
null
5-{2-[(difluoromethyl)sulfanyl]-8-propylnaphthalen-1-yl}-3-methoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C18H18BrN5O/c1-2-14-8-12-24(23-14)15-5-3-13(4-6-15)7-9-22-18(25)16-17(19)21-11-10-20-16/h3-6,8,10-12H,2,7,9H2,1H3,(H,22,25)
LTISEVOOGIXTBS-UHFFFAOYSA-N
CCC1=NN(C=C1)C1=CC=C(CCNC(=O)C2=NC=CN=C2Br)C=C1
C18H18BrN5O
CCC1=NN(C=C1)C1=CC=C(CCNC(=O)C2=NC=CN=C2Br)C=C1
null
3-bromo-N-{2-[4-(3-ethyl-1H-pyrazol-1-yl)phenyl]ethyl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C33H30N6O3/c1-22-10-5-8-14-28(22)32(35-42-20-27-13-7-6-12-26(27)19-34)25-16-17-31(24(3)18-25)41-21-29-23(2)11-9-15-30(29)39-33(40)38(4)36-37-39/h5-18H,20-21H2,1-4H3
LTIUONAYPQGSOF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C(=NOCC2=C(C=CC=C2)C#N)C2=C(C)C=CC=C2)C(C)=CC=C1
C33H30N6O3
null
null
2-[({[(3-methyl-4-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)(2-methylphenyl)methylidene]amino}oxy)methyl]benzonitrile
null
null
null
InChI=1S/C28H57NO4S.Na/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27(34(31,32)33)28(30)29-26-24-22-20-18-14-12-10-8-6-4-2;/h27H,3-26H2,1-2H3,(H,29,30)(H,31,32,33);
LTIVFIYXSHMDKU-UHFFFAOYSA-N
[Na].CCCCCCCCCCCCCCC(C(=O)NCCCCCCCCCCCC)[S](O)(=O)=O
C28H57NNaO4S
null
null
1-(dodecylcarbamoyl)pentadecane-1-sulfonic acid sodium
null
null
null
InChI=1S/C12H17FN2O5S/c1-4-8(7-16)14-21(18,19)9-6-15(3)11(10(9)13)12(17)20-5-2/h4,6,8,14,16H,1,5,7H2,2-3H3/t8-/m0/s1
LTIWURVPENOKHQ-QMMMGPOBSA-N
CCOC(=O)C1=C(C(=CN1C)S(=O)(=O)N[C@H](CO)C=C)F
C12H17FN2O5S
CCOC(=O)C1=C(C(=CN1C)S(=O)(=O)NC(CO)C=C)F
ethyl 3-fluoro-4-[[(2S)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
ethyl 3-fluoro-4-{[(2S)-1-hydroxybut-3-en-2-yl]sulfamoyl}-1-methyl-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C20H23FN2O4S/c1-25-13-11-22-20(23-12-13)27-16-9-6-7-14-17(16)15(26-19(21)18(14)24)8-4-3-5-10-28-2/h6-7,9,11-12,15,19H,3-5,8,10H2,1-2H3
LTIZFYVCQJZPHJ-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(CCCCCSC)OC(F)C(=O)C3=CC=C2)N=C1
C20H23FN2O4S
null
null
3-fluoro-8-[(5-methoxypyrimidin-2-yl)oxy]-1-[5-(methylsulfanyl)pentyl]-3,4-dihydro-1H-2-benzopyran-4-one
null
null
null
InChI=1S/C10H17ClN2O4/c1-10(2,3)17-9(14)13-4-5-16-6-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3
LTJAWWBWZGLHNQ-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCOCC1C(=NO)Cl
C10H17ClN2O4
CC(C)(C)OC(=O)N1CCOCC1C(=NO)Cl
tert-butyl 3-(C-chloro-N-hydroxycarbonimidoyl)morpholine-4-carboxylate
tert-butyl 3-[chloro(hydroxyimino)methyl]morpholine-4-carboxylate
null
{"wo":1}
null
InChI=1S/C12H16N4S/c1-3-10(2)9-17-12-13-14-15-16(12)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1
LTJBKVDOKHLVCM-SNVBAGLBSA-N
CC[C@@H](C)CSC1=NN=NN1C2=CC=CC=C2
C12H16N4S
CCC(C)CSC1=NN=NN1C2=CC=CC=C2
5-[(2R)-2-methylbutyl]sulfanyl-1-phenyltetrazole
5-{[(2R)-2-methylbutyl]sulfanyl}-1-phenyl-1H-1,2,3,4-tetrazole
null
null
null
InChI=1S/C21H23FN4O3/c22-16-3-1-15(2-4-16)12-25-7-9-26(10-8-25)13-20(27)23-17-5-6-18-19(11-17)29-14-21(28)24-18/h1-6,11H,7-10,12-14H2,(H,23,27)(H,24,28)
LTJFEXNCJOHXOS-UHFFFAOYSA-N
FC1=CC=C(CN2CCN(CC(=O)NC3=CC=C4NC(=O)COC4=C3)CC2)C=C1
C21H23FN4O3
O=C(CN1CCN(Cc2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCC(=O)N2
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
2-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)acetamide
{"alternativeParents":["CHEMONTID:0001437","CHEMONTID:0002108","CHEMONTID:0002516","CHEMONTID:0000185","CHEMONTID:0003282","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0003357","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:000413...
null
null