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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/C22H23F3N8O3/c1-6-13-18(28-31(3)19(13)22(23,24)25)14-10-26-20(27-12(14)2)36-11-15-16(8-7-9-17(15)35-5)33-21(34)32(4)29-30-33/h7-10H,6,11H2,1-5H3
AYLIBEXXDFPHIP-UHFFFAOYSA-N
CCC1=C(N(C)N=C1C1=CN=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)N=C1C)C(F)(F)F
C22H23F3N8O3
null
null
1-{2-[({5-[4-ethyl-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-methylpyrimidin-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C44H78N12O17/c1-3-24(2)36(43(71)54-30(44(72)73)15-18-35(63)64)56-41(69)27(12-6-9-21-47)50-39(67)28(13-16-33(59)60)53-40(68)29(14-17-34(61)62)52-38(66)26(11-5-8-20-46)51-42(70)31(23-57)55-37(65)25(10-4-7-19-45)49-32(58)22-48/h24-31,36,57H,3-23,45-48H2,1-2H3,(H,49,58)(H,50,67)(H,51,70)(H,52,66)(H,53,68)(H,54,71)...
AYLJCQTVJLQFCF-BZJGFLSXSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C44H78N12O17
null
null
(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-(2-aminoacetamido)hexanamido]-3-hydroxypropanamido]hexanamido]-4-carboxybutanamido]-4-carboxybutanamido]hexanamido]-3-methylpentanamido]pentanedioic acid
null
null
null
InChI=1S/C34H46FN5O7/c1-21-15-38(25(17-39(21)32(45)47-33(2,3)4)16-37-11-12-46-27(18-37)31(43)44)19-28(41)40-20-34(5,6)29-26(40)14-23(30(42)36-29)13-22-7-9-24(35)10-8-22/h7-10,14,21,25,27H,11-13,15-20H2,1-6H3,(H,36,42)(H,43,44)/t21-,25+,27+/m1/s1
AYLJIUSZZFMFFG-UDZXTKBFSA-N
C[C@@H]1CN([C@H](CN1C(=O)OC(C)(C)C)CN2CCO[C@@H](C2)C(=O)O)CC(=O)N3CC(C4=C3C=C(C(=O)N4)CC5=CC=C(C=C5)F)(C)C
C34H46FN5O7
CC1CN(C(CN1C(=O)OC(C)(C)C)CN2CCOC(C2)C(=O)O)CC(=O)N3CC(C4=C3C=C(C(=O)N4)CC5=CC=C(C=C5)F)(C)C
(2S)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]morpholine-2-carboxylic acid
(2S)-4-{[(2S,5R)-4-[(tert-butoxy)carbonyl]-1-(2-{6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-1H,2H,3H,4H,5H-pyrrolo[3,2-b]pyridin-1-yl}-2-oxoethyl)-5-methylpiperazin-2-yl]methyl}morpholine-2-carboxylic acid
null
null
null
InChI=1S/C25H29ClO4/c1-7-16-12-18(29-20-10-9-14(3)11-19(20)26)13-17(8-2)21(16)22-23(27)15(4)30-25(5,6)24(22)28/h9-13,15,28H,7-8H2,1-6H3
AYLNZJBENATJJP-UHFFFAOYSA-N
CCC1=CC(OC2=C(Cl)C=C(C)C=C2)=CC(CC)=C1C1=C(O)C(C)(C)OC(C)C1=O
C25H29ClO4
null
null
4-[4-(2-chloro-4-methylphenoxy)-2,6-diethylphenyl]-5-hydroxy-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C19H21N3S/c1-14-8-4-6-10-17(14)12-13-23-19-21-20-16(3)22(19)18-11-7-5-9-15(18)2/h4-11H,12-13H2,1-3H3
AYLSVXJXJFHDQA-UHFFFAOYSA-N
CC1=NN=C(SCCC2=C(C)C=CC=C2)N1C1=C(C)C=CC=C1
C19H21N3S
null
null
3-methyl-4-(2-methylphenyl)-5-{[2-(2-methylphenyl)ethyl]sulfanyl}-4H-1,2,4-triazole
null
null
null
InChI=1S/C20H16N4O8S2/c25-17-11-5-1-3-7-15(11)31-9-13(17)19-21-33(27,28)23-20(24-34(29,30)22-19)14-10-32-16-8-4-2-6-12(16)18(14)26/h1-10,19-24H
AYLUUALKJUXZSU-UHFFFAOYSA-N
O=C1C(=COC2=CC=CC=C12)C1N[S](=O)(=O)NC(N[S](=O)(=O)N1)C1=COC2=CC=CC=C2C1=O
C20H16N4O8S2
null
null
3,7-bis(4-oxo-4H-chromen-3-yl)-1λ⁶,5λ⁶,2,4,6,8-dithiatetrazocane-1,1,5,5-tetrone
null
null
null
InChI=1S/C17H32O2Si/c1-20(2,3)14-6-7-15-9-11-16(12-10-15)19-17-8-4-5-13-18-17/h6-7,15-17H,4-5,8-14H2,1-3H3/b7-6-
AYLXXKWVPPAXOH-SREVYHEPSA-N
C[Si](C)(C)C\C=C/C1CCC(CC1)OC1CCCCO1
C17H32O2Si
C[Si](C)(C)CC=CC1CCC(CC1)OC1CCCCO1
null
trimethyl[(2Z)-3-[4-(oxan-2-yloxy)cyclohexyl]prop-2-en-1-yl]silane
null
null
null
InChI=1S/C59H44N4/c1-5-18-40(19-6-1)41-30-32-43(33-31-41)57-60-56(42-20-7-2-8-21-42)61-58(62-57)49-27-12-11-26-48(49)46-23-17-22-44(38-46)45-34-35-53-51(39-45)54-55(63(53)47-24-9-3-10-25-47)50-28-13-14-29-52(50)59(54)36-15-4-16-37-59/h1-3,5-14,17-35,38-39H,4,15-16,36-37H2
AYLYLNJBOMNTQW-UHFFFAOYSA-N
C1CCC2(CC1)C1=CC=CC=C1C1=C2C2=CC(=CC=C2N1C1=CC=CC=C1)C1=CC(=CC=C1)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C59H44N4
null
null
8'-[2'-(4-{[1,1'-biphenyl]-4-yl}-6-phenyl-1,3,5-triazin-2-yl)-[1,1'-biphenyl]-3-yl]-5'-phenyl-5'H-spiro[cyclohexane-1,10'-indeno[1,2-b]indole]
null
null
null
InChI=1S/C28H34N4O.C2H2O4/c1-3-30-12-14-32(15-13-30)28-27-7-5-4-6-24(27)21-25(29-28)20-22(2)23-8-10-26(11-9-23)31-16-18-33-19-17-31;3-1(4)2(5)6/h4-11,20-21H,3,12-19H2,1-2H3;(H,3,4)(H,5,6)/b22-20+;
AYMAKMAKLRSYAU-QPNALZDCSA-N
CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)/C=C(\C)/C4=CC=C(C=C4)N5CCOCC5.C(=O)(C(=O)O)O
C30H36N4O5
CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)C=C(C)C4=CC=C(C=C4)N5CCOCC5.C(=O)(C(=O)O)O
4-[4-[(E)-1-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-1-en-2-yl]phenyl]morpholine;oxalic acid
1-(4-ethylpiperazin-1-yl)-3-[(1E)-2-[4-(morpholin-4-yl)phenyl]prop-1-en-1-yl]isoquinoline; oxalic acid
{"alternativeParents":["CHEMONTID:0000370","CHEMONTID:0003359","CHEMONTID:0002566","CHEMONTID:0000045","CHEMONTID:0000037","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0003357","CHEMONTID:0003886","CHEMONTID:0000346","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:000413...
{"ep":2,"us":5}
null
InChI=1S/C10H14O2S/c1-8-2-3-10(12-8)13-9-4-6-11-7-5-9/h2-3,9H,4-7H2,1H3
AYMAVLSPMJOFRJ-UHFFFAOYSA-N
CC1=CC=C(O1)SC1CCOCC1
C10H14O2S
null
null
4-[(5-methylfuran-2-yl)sulfanyl]oxane
null
null
null
InChI=1S/C28H28ClF3N6O3/c1-16(2)15-41-38-25(39)21-13-36(26(40)23-14-37-12-20(29)8-9-24(37)34-23)11-10-22(21)35-27(38)33-17(3)18-4-6-19(7-5-18)28(30,31)32/h4-9,12,14,16-17H,10-11,13,15H2,1-3H3,(H,33,35)/t17-/m0/s1
AYMDJVBAHKBABZ-KRWDZBQOSA-N
CC(C)CON1C(N[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)=NC2=C(CN(CC2)C(=O)C2=CN3C=C(Cl)C=CC3=N2)C1=O
C28H28ClF3N6O3
CC(C)CON1C(NC(C)C2=CC=C(C=C2)C(F)(F)F)=NC2=C(CN(CC2)C(=O)C2=CN3C=C(Cl)C=CC3=N2)C1=O
null
6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-(2-methylpropoxy)-2-{[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C27H23NO3/c1-17(2)29-26-24-21-16-27(18-10-4-3-5-11-18,30-23-15-9-7-12-19(21)23)31-25(24)20-13-6-8-14-22(20)28-26/h3-15,17,21H,16H2,1-2H3
AYMIDQOMUACJSS-UHFFFAOYSA-N
CC(C)OC1=C2C3CC(OC4=CC=CC=C34)(OC2=C2C=CC=CC2=N1)C1=CC=CC=C1
C27H23NO3
null
null
13-phenyl-3-(propan-2-yloxy)-12,14-dioxa-4-azapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]henicosa-2,4,6,8,10,15,17,19-octaene
null
null
null
InChI=1S/C13H9BrClF3N2O2S/c14-9-3-1-2-4-12(9)23(21,22)20-7-11-10(15)5-8(6-19-11)13(16,17)18/h1-6,20H,7H2
AYMJANBLMKVZTK-UHFFFAOYSA-N
FC(F)(F)C1=CC(Cl)=C(CN[S](=O)(=O)C2=C(Br)C=CC=C2)N=C1
C13H9BrClF3N2O2S
null
null
2-bromo-N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}benzene-1-sulfonamide
null
null
null
InChI=1S/C20H17F3N2O3/c1-2-3-17(19(26)27)14-8-13(9-15(10-14)18-24-11-28-25-18)12-4-6-16(7-5-12)20(21,22)23/h4-11,17H,2-3H2,1H3,(H,26,27)
AYMKMABNRIMHHI-UHFFFAOYSA-N
CCCC(C(O)=O)C1=CC(=CC(=C1)C1=CC=C(C=C1)C(F)(F)F)C1=NOC=N1
C20H17F3N2O3
null
null
2-[5-(1,2,4-oxadiazol-3-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]pentanoic acid
null
null
null
InChI=1S/C21H16ClF3N4O4/c1-12(2)32-20(30)14-4-3-5-16(22)15(14)11-31-18-6-7-29(28-18)17-10-27-9-13(8-26)19(17)33-21(23,24)25/h3-7,9-10,12H,11H2,1-2H3
AYMKZIIQXMBYJN-UHFFFAOYSA-N
CC(C)OC(=O)C1=C(COC2=NN(C=C2)C2=CN=CC(C#N)=C2OC(F)(F)F)C(Cl)=CC=C1
C21H16ClF3N4O4
null
null
propan-2-yl 3-chloro-2-[({1-[5-cyano-4-(trifluoromethoxy)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]benzoate
null
null
null
InChI=1S/C23H33N5.2C4H11Si.Fe/c1-18(22(3,4)5)25-12-14-27(16-25)20-10-9-11-21(24-20)28-15-13-26(17-28)19(2)23(6,7)8;2*1-5(2,3)4;/h9-15,18-19H,1-8H3;2*1H2,2-4H3;/q-4;2*-1;+6/t18-,19-;;;/m0.../s1
AYMMVLNELKXYJX-NWMPYMMKSA-N
C[C@H](N1C=CN2C3=CC=CC4=[N]3[Fe+6]([CH2-][Si](C)(C)C)([CH2-][Si](C)(C)C)(=[C--]12)=[C--]1N(C=CN41)[C@@H](C)C(C)(C)C)C(C)(C)C
C31H55FeN5Si2
null
null
3,15-bis[(2S)-3,3-dimethylbutan-2-yl]-1,1-bis[(trimethylsilyl)methanuidyl]-3,6,12,15,17λ⁵-pentaaza-1-ferrapentacyclo[9.5.1.0²,⁶.0⁷,¹⁷.0¹²,¹⁶]heptadeca-1,1(16),4,7(17),8,10,13-heptaene-1,1,1,1,1,1-hexakis(ylium)-2,2,16,16-tetrauid-17-yl
null
null
null
InChI=1S/C25H22BrFO3/c1-4-13-10-15(26)9-12(2)19(13)21-23(28)20-18-11-17(14-5-7-16(27)8-6-14)25(3,30-18)22(20)24(21)29/h5-11,18,20,22,29H,4H2,1-3H3
AYMQFTRDHWWZRY-UHFFFAOYSA-N
CCC1=C(C2=C(O)C3C(C4OC3(C)C(=C4)C3=CC=C(F)C=C3)C2=O)C(C)=CC(Br)=C1
C25H22BrFO3
null
null
4-(4-bromo-2-ethyl-6-methylphenyl)-8-(4-fluorophenyl)-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C24H33F3N4O3S/c25-24(26,27)18-4-6-20(7-5-18)30-14-12-29(13-15-30)17-19-16-23(22(32)28-19)8-10-31(11-9-23)35(33,34)21-2-1-3-21/h4-7,19,21H,1-3,8-17H2,(H,28,32)
AYMRBXFTVHZIOU-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C=C1)N1CCN(CC2CC3(CCN(CC3)[S](=O)(=O)C3CCC3)C(=O)N2)CC1
C24H33F3N4O3S
null
null
8-(cyclobutanesulfonyl)-3-({4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-2,8-diazaspiro[4.5]decan-1-one
null
null
null
InChI=1S/C15H18O5/c1-4-18-14(16)10-13(15(17)19-5-2)20-12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3/b13-10-
AYMXGNLXUHVZJH-RAXLEYEMSA-N
CCOC(=O)\C=C(/OC1=CC=C(C)C=C1)C(=O)OCC
C15H18O5
CCOC(=O)C=C(OC1=CC=C(C)C=C1)C(=O)OCC
null
1,4-diethyl (2Z)-2-(4-methylphenoxy)but-2-enedioate
null
null
null
InChI=1S/C21H16ClF4N5O4/c1-10-7-16(13(21(24,25)26)8-11(10)17-18(33-3)27-19(22)35-17)34-9-12-14(23)5-4-6-15(12)31-20(32)30(2)28-29-31/h4-8H,9H2,1-3H3
AYMYBBYFKCTPFL-UHFFFAOYSA-N
COC1=C(OC(Cl)=N1)C1=CC(=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C21H16ClF4N5O4
null
null
1-(2-{[4-(2-chloro-4-methoxy-1,3-oxazol-5-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H36F7N7O/c1-3-18-22(33(38,39)40)19(9-21(41)23(18)34)25-24(35)26-20(10-42-25)27(46-11-17-5-7-29(2,14-46)45-17)44-28(43-26)48-16-31-6-4-8-47(31)15-30(12-31)13-32(30,36)37/h9-10,17,45H,3-8,11-16,41H2,1-2H3/t17-,29+,30+,31+/m1/s1
AYNDKTRLDXTJKX-OOBHTYFASA-N
[H][C@@]12CC[C@@](C)(CN(C1)C1=NC(OC[C@@]34CCCN3C[C@@]3(CC3(F)F)C4)=NC3=C1C=NC(=C3F)C1=C(C(CC)=C(F)C(N)=C1)C(F)(F)F)N2
C33H36F7N7O
null
null
5-(2-{[(1S,7'aS)-2,2-difluoro-hexahydrospiro[cyclopropane-1,2'-pyrrolizin]-7'a-yl]methoxy}-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl)-3-ethyl-2-fluoro-4-(trifluoromethyl)aniline
null
null
null
InChI=1S/C18H20ClF6N3O3S/c1-3-5-8-28(32(29,30)10-14(21)22)17(19,4-2)12-7-6-11(9-13(12)20)15-26-16(31-27-15)18(23,24)25/h6-7,9,14H,3-5,8,10H2,1-2H3
AYNKRWUXTSLJJA-UHFFFAOYSA-N
CCCCN(C(Cl)(CC)C1=C(F)C=C(C=C1)C1=NOC(=N1)C(F)(F)F)[S](=O)(=O)CC(F)F
C18H20ClF6N3O3S
null
null
N-butyl-N-(1-chloro-1-{2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propyl)-2,2-difluoroethane-1-sulfonamide
null
null
null
InChI=1S/C6H12O2/c1-4-6(3,8)5(2)7/h4-5,7-8H,1H2,2-3H3/t5-,6-/m0/s1
AYNRLKALDRMVQV-WDSKDSINSA-N
C[C@H](O)[C@@](C)(O)C=C
C6H12O2
CC(O)C(C)(O)C=C
(2S,3S)-3-methylpent-4-ene-2,3-diol
(2S,3S)-3-methylpent-4-ene-2,3-diol
{"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001670","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000129","substituents":["Tertiary alcohol","Secondary alcohol","1,2-diol",...
null
null
InChI=1S/C12H11BF2O3/c1-16-11-4-2-3-10-9(11)6-5-8-7-17-13(14,15)18-12(8)10/h2-4,7H,5-6H2,1H3
AYNSLPOVTFOPDA-UHFFFAOYSA-N
COC1=C2CC[C-]3C=[O][B+3]([F-])([F-])[O]=C3C2=CC=C1
C12H11BF2O3
null
null
[7-methoxy-2-(λ²-fluoranidyl)-4aH,5H,6H-1λ³,3λ³,2λ¹-naphtho[1,2-d][1,3,2]dioxaborinine-2,2,2-triium-4a-id-2-yl]-λ²-fluoranide
null
null
null
InChI=1S/C16H14Cl3F4N3O3/c1-2-26(7-3-6-17)14(27)28-15(18,19)10-5-4-9(8-11(10)20)12-24-13(29-25-12)16(21,22)23/h4-5,8H,2-3,6-7H2,1H3
AYNWRPIHNXYWQB-UHFFFAOYSA-N
CCN(CCCCl)C(=O)OC(Cl)(Cl)C1=C(F)C=C(C=C1)C1=NOC(=N1)C(F)(F)F
C16H14Cl3F4N3O3
null
null
dichloro({2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methyl N-(3-chloropropyl)-N-ethylcarbamate
null
null
null
InChI=1S/C12H22N4.Cu/c1-11-10-12(2)16-9-7-14-5-3-4-13-6-8-15-11;/h10,13H,3-9H2,1-2H3;/q-2;+2
AYNXBOLJZNHRMF-UHFFFAOYSA-N
CC1=[N]2CC[NH]3CCC[N-]4CC[N](=C(C)[CH-]1)[Cu++]234
C12H22CuN4
null
null
null
null
null
null
InChI=1S/C54H37N3O/c1-54(2)44-23-12-10-19-39(44)40-30-29-38(32-45(40)54)57(48-26-14-24-46-52(48)58-53(55-46)36-28-27-34-15-6-7-16-35(34)31-36)49-33-50-51(42-21-9-8-20-41(42)49)43-22-11-13-25-47(43)56(50)37-17-4-3-5-18-37/h3-33H,1-2H3
AYOCBRIVORBRLV-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=CC5=C4OC(=N5)C6=CC7=CC=CC=C7C=C6)C8=CC9=C(C1=CC=CC=C18)C1=CC=CC=C1N9C1=CC=CC=C1)C
C54H37N3O
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=CC5=C4OC(=N5)C6=CC7=CC=CC=C7C=C6)C8=CC9=C(C1=CC=CC=C18)C1=CC=CC=C1N9C1=CC=CC=C1)C
N-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-N-(7-phenylbenzo[c]carbazol-5-yl)-1,3-benzoxazol-7-amine
N-(9,9-dimethyl-9H-fluoren-2-yl)-2-(naphthalen-2-yl)-N-{7-phenyl-7H-benzo[c]carbazol-5-yl}-1,3-benzoxazol-7-amine
null
null
null
InChI=1S/C18H18O3S/c1-13-7-4-5-10-16(13)14-8-6-9-15(11-14)22-17(12-20-2)18(19)21-3/h4-12H,1-3H3/b17-12-
AYODHLKVNYYHSY-ATVHPVEESA-N
CO\C=C(/SC1=CC=CC(=C1)C1=C(C)C=CC=C1)C(=O)OC
C18H18O3S
COC=C(SC1=CC=CC(=C1)C1=C(C)C=CC=C1)C(=O)OC
null
methyl (2Z)-3-methoxy-2-({2'-methyl-[1,1'-biphenyl]-3-yl}sulfanyl)prop-2-enoate
null
null
null
InChI=1S/C19H22O2/c1-3-4-10-18(15-8-6-5-7-9-15)19(20)16-11-13-17(21-2)14-12-16/h5-14,19-20H,3-4H2,1-2H3
AYOHJEOYUSITKK-UHFFFAOYSA-N
CCCC=C(C(O)C1=CC=C(OC)C=C1)C1=CC=CC=C1
C19H22O2
null
null
1-(4-methoxyphenyl)-2-phenylhex-2-en-1-ol
null
null
null
InChI=1S/C22H28N4O/c1-6-19-18(14-26(25-19)22(3,4)5)21(27)24-17-9-7-8-16(13-17)20-12-15(2)10-11-23-20/h7-13,18H,6,14H2,1-5H3,(H,24,27)
AYOKVRYMCOADTE-UHFFFAOYSA-N
CCC1=NN(CC1C(=O)NC1=CC(=CC=C1)C1=CC(C)=CC=N1)C(C)(C)C
C22H28N4O
null
null
1-tert-butyl-3-ethyl-N-[3-(4-methylpyridin-2-yl)phenyl]-4,5-dihydro-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H28BN5O6/c22-20(23)24-10-4-7-16(21(30)31)26-17(27)9-8-15-14(11-13-5-2-1-3-6-13)25-18(32-15)12-19(28)29/h1-3,5-6,16,30-31H,4,7-12H2,(H,26,27)(H,28,29)(H4,22,23,24)/t16-/m0/s1
AYONOTRXYLADRL-INIZCTEOSA-N
NC(=N)NCCC[C@H](NC(=O)CCC1=C(CC2=CC=CC=C2)N=C(CC(O)=O)O1)B(O)O
C20H28BN5O6
null
null
2-[4-benzyl-5-(2-{[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]carbamoyl}ethyl)-1,3-oxazol-2-yl]acetic acid
null
null
null
InChI=1S/C24H33NO3.Cu.H2O/c1-23(2,3)18-13-17(21(26)19(14-18)24(4,5)6)15-25-20(22(27)28)12-16-10-8-7-9-11-16;;/h7-11,13-14,20,25-26H,12,15H2,1-6H3,(H,27,28);;1H2/q;+2;/p-2/t20-;;/m0../s1
AYOPGZMQNJWFNI-FJSYBICCSA-L
[H][N]12CC3=CC(=CC(=C3[O-][Cu++]1([OH2])[O-]C(=O)[C@@H]2CC1=CC=CC=C1)C(C)(C)C)C(C)(C)C |wU:15.18,c:5,7,22,24,t:3,20,(8.16,6.92,;8,5.39,;6.67,6.16,;5.33,5.39,;4,6.16,;2.67,5.39,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.08,;8,3.85,;8.16,2.32,;9.47,3.37,;10.37,4.62,;11.91,4.62,;9.47,5.87,;9.94,7.33,;11.45,7.65,;11.92,9.12,;13...
C24H33CuNO4
[H][N]12CC3=CC(=CC(=C3[O-][Cu++]1([OH2])[O-]C(=O)C2CC1=CC=CC=C1)C(C)(C)C)C(C)(C)C
null
(6S)-6-benzyl-11,13-di-tert-butyl-3-hydroxy-5-oxo-2λ³,4λ³-dioxa-7λ⁴-aza-3-cupratricyclo[7.4.0.0³,⁷]trideca-1(13),9,11-triene-3,3-bis(ylium)-2,4-diid-7-yl
null
null
null
InChI=1S/2C18H15P.C5H7O2.Cl.Pt/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-5(6)7-2;;/h2*1-15H;4H,1-2H3;;/q;;2*-1;+2
AYOPNECKKCLKBE-UHFFFAOYSA-N
COC(=O)C=[C-](C)[Pt++]([Cl-])([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:12,14,19,21,26,28,34,36,41,43,48,50,t:10,17,24,32,39,46,(7.65,,;8.05,1.49,;6.96,2.58,;5.47,2.18,;7.36,4.06,;6.27,5.15,;4.78,4.75,;6.67,6.64,;7.07,8.13,;4,8.18,;2.67,8.95,;2.67,10.49,;1.33,11.26,;,10.49,;,8...
C41H37ClO2P2Pt
COC(=O)C=[C-](C)[Pt++]([Cl-])([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C27H24N8/c1-18-5-3-7-22-26(21-6-4-8-24-23(21)16-32(2)30-24)31-35(27(18)22)19-9-10-25(29-14-19)33-11-12-34-17-28-13-20(34)15-33/h3-10,13-14,16-17H,11-12,15H2,1-2H3
AYOPSWRVLRMDDY-UHFFFAOYSA-N
CC1=C2C(=CC=C1)C(=NN2C3=CN=C(C=C3)N4CCN5C=NC=C5C4)C6=CC=CC7=NN(C=C76)C
C27H24N8
CC1=C2C(=CC=C1)C(=NN2C3=CN=C(C=C3)N4CCN5C=NC=C5C4)C6=CC=CC7=NN(C=C76)C
7-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
1-(6-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}pyridin-3-yl)-2',7-dimethyl-1H,2'H-3,4'-biindazole
null
null
null
InChI=1S/C31H45F3N2O7S/c1-4-5-6-7-8-13-22-14-9-10-15-23(22)16-11-18-26(25(37)17-12-19-27(38)42-2)44-21-24(36-30(41)31(32,33)34)29(40)35-20-28(39)43-3/h9-11,14-15,18,24-26,37H,4-8,12-13,16-17,19-21H2,1-3H3,(H,35,40)(H,36,41)
AYOSRYAKZHYAOJ-UHFFFAOYSA-N
CCCCCCCC1=C(CC=CC(SCC(NC(=O)C(F)(F)F)C(=O)NCC(=O)OC)C(O)CCCC(=O)OC)C=CC=C1
C31H45F3N2O7S
null
null
methyl 9-(2-heptylphenyl)-5-hydroxy-6-({2-[(2-methoxy-2-oxoethyl)carbamoyl]-2-(2,2,2-trifluoroacetamido)ethyl}sulfanyl)non-7-enoate
null
null
null
InChI=1S/C20H25F7N2O5S/c1-5-28(6-2)16(30)17(4,13(3)14-7-9-15(10-8-14)29(31)32)35(33,34)12-11-18(21,22)19(23,24)20(25,26)27/h7-10,13H,5-6,11-12H2,1-4H3
AYOUEORZNRFGIX-UHFFFAOYSA-N
CCN(CC)C(=O)C(C)(C(C)C1=CC=C(C=C1)[N](=O)=O)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C20H25F7N2O5S
null
null
N,N-diethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)-2-methyl-3-(4-nitrophenyl)butanamide
null
null
null
InChI=1S/C20H13F4N3O4/c1-29-11-9-26-19(27-10-11)31-14-5-4-13(21)15-16(14)18(12(8-25)17(15)28)30-7-3-2-6-20(22,23)24/h4-5,9-10,12,18H,6-7H2,1H3
AYOXXTBAXGJOKW-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(OCC#CCC(F)(F)F)C(C#N)C(=O)C3=C(F)C=C2)N=C1
C20H13F4N3O4
null
null
4-fluoro-7-[(5-methoxypyrimidin-2-yl)oxy]-3-oxo-1-[(5,5,5-trifluoropent-2-yn-1-yl)oxy]-2,3-dihydro-1H-indene-2-carbonitrile
null
null
null
InChI=1S/C17H15NO3S/c19-17-14-9-3-4-11-16(14)22(20,21)18(17)15-10-5-7-12-6-1-2-8-13(12)15/h1-4,6,8-9,11,15H,5,7,10H2
AYPGNMJMUJFVBR-UHFFFAOYSA-N
O=C1N(C2CCCC3=CC=CC=C23)[S](=O)(=O)C2=CC=CC=C12
C17H15NO3S
null
null
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione
null
null
null
InChI=1S/C41H43N9O8S3/c1-5-50(6-2,7-3)26-27(4)25-45-60(55,56)32-10-8-11-33(21-32)61(57,58)49-36-13-9-12-34-39(36)37(48-47-35-19-14-28(23-42)20-30(35)24-43)22-38(40(34)51)46-41(52)29-15-17-31(18-16-29)59(44,53)54/h8-22,27,45H,5-7,25-26H2,1-4H3,(H4-,44,46,47,48,49,51,52,53,54)
AYPGTAGHXCSBJJ-UHFFFAOYSA-N
CC[N+](CC)(CC)CC(C)CN[S](=O)(=O)C1=CC=CC(=C1)[S](=O)(=O)NC1=CC=CC2=C1C(=CC(NC(=O)C1=CC=C(C=C1)[S](N)(=O)=O)=C2[O-])N=NC1=C(C=C(C=C1)C#N)C#N
C41H43N9O8S3
CC[N+](CC)(CC)CC(C)CNS(=O)(=O)C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC2=C1C(=CC(NC(=O)C1=CC=C(C=C1)S(N)(=O)=O)=C2[O-])N=NC1=C(C=C(C=C1)C#N)C#N
null
4-[2-(2,4-dicyanophenyl)diazen-1-yl]-5-(3-{[2-methyl-3-(triethylazaniumyl)propyl]sulfamoyl}benzenesulfonamido)-2-(4-sulfamoylbenzamido)naphthalen-1-olate
null
null
null
InChI=1S/C15H23NOS.C14H9ClF3N5O/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14;1-8-4-10(24-13-20-6-9(15)7-21-13)12(19-5-8)23-3-2-11(22-23)14(16,17)18/h6-10,12-13H,5,11H2,1-4H3;2-7H,1H3
AYPHEHURDPNJGY-UHFFFAOYSA-N
CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1.CC1=CC(OC2=NC=C(Cl)C=N2)=C(N=C1)N1C=CC(=N1)C(F)(F)F
C29H32ClF3N6O2S
null
null
5-chloro-2-({5-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-3-yl}oxy)pyrimidine; N-ethyl-N-(3-methylbutan-2-yl)(benzylsulfanyl)formamide
null
null
null
InChI=1S/C22H17BrF2N4O2S/c1-28-22(30)29(27-26-28)20-7-3-6-18(21(24)25)19(20)13-31-15-4-2-5-17(12-15)32-16-10-8-14(23)9-11-16/h2-12,21H,13H2,1H3
AYPHMVGQCHORBT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(SC3=CC=C(Br)C=C3)=CC=C2)C(=CC=C1)C(F)F
C22H17BrF2N4O2S
null
null
1-[2-({3-[(4-bromophenyl)sulfanyl]phenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H32O2/c1-14(2,3)12-9-13(15(4,5)6)11-16(10-12,17-7)18-8/h12-13H,9-11H2,1-8H3/t12-,13+
AYPPMODUUSNXMV-BETUJISGSA-N
COC1(C[C@H](C[C@H](C1)C(C)(C)C)C(C)(C)C)OC
C16H32O2
COC1(CC(CC(C1)C(C)(C)C)C(C)(C)C)OC
null
(3R,5S)-3,5-di-tert-butyl-1,1-dimethoxycyclohexane
null
null
null
InChI=1S/C14H11O2.C5H5.Fe/c15-14(16)13-8-4-7-12(13)10-9-11-5-2-1-3-6-11;1-2-4-5-3-1;/h1-10H,(H,15,16);1-5H;/q2*-1;+2/b10-9+;;
AYPYEIFUBOTTBM-TTWKNDKESA-N
[C]12(=[C]3([Fe++]11456789[C-]3([C]1(=[CH]24)[H])C(O)=O)\C=C\C1=CC=CC=C1)[H].[CH]51=[CH]6[CH]7=[CH]8[CH-]91
C19H16FeO2
null
null
6-carboxy-5-[(E)-2-phenylethenyl]-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C26H26F5N5O3S/c1-3-9-35(10-4-2)40(37,38)24-23(20-14-33-22(15-32-20)39-16-26(30,31)25(28)29)34-21-13-18(8-11-36(21)24)17-6-5-7-19(27)12-17/h5-8,11-15,25H,3-4,9-10,16H2,1-2H3
AYQCYERTMQNZSY-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC(F)=CC=C1)C1=NC=C(OCC(F)(F)C(F)F)N=C1
C26H26F5N5O3S
null
null
7-(3-fluorophenyl)-N,N-dipropyl-2-[5-(2,2,3,3-tetrafluoropropoxy)pyrazin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C41H40BBr2F2N5O3/c1-27-38(43)35(23-13-29-9-17-32(52-3)18-10-29)50-40(27)37(31-15-21-34(22-16-31)54-26-8-6-5-7-25-48-49-47)41-28(2)39(44)36(51(41)42(50,45)46)24-14-30-11-19-33(53-4)20-12-30/h9-24H,5-8,25-26H2,1-4H3
AYQDYJSUZWOCQH-UHFFFAOYSA-N
COC1=CC=C(C=CC2=C(Br)C(C)=C3[N-]2[B+3]([F-])([F-])[N]2=C(C=CC4=CC=C(OC)C=C4)C(Br)=C(C)C2=C3C2=CC=C(OCCCCCCN=[N+]=[N-])C=C2)C=C1
C41H40BBr2F2N5O3
null
null
null
null
null
null
InChI=1S/C29H45NO2/c1-7-10-11-12-13-14-15-16-22(4)28-26(8-2)29(23(5)27(9-3)30-28)32-21-24-17-19-25(31-6)20-18-24/h17-20,22H,7-16,21H2,1-6H3
AYQHDFWHALVBGM-UHFFFAOYSA-N
CCCCCCCCCC(C)C1=C(CC)C(OCC2=CC=C(OC)C=C2)=C(C)C(CC)=N1
C29H45NO2
null
null
2,5-diethyl-4-[(4-methoxyphenyl)methoxy]-3-methyl-6-(undecan-2-yl)pyridine
null
null
null
InChI=1S/C46H62N2O12S/c1-26-11-10-14-32-25-54-42-39(49)29(4)21-35(46(32,42)51)43(50)56-34-22-33(58-45(24-34)18-17-28(3)41(59-45)31-12-8-7-9-13-31)16-15-27(2)40(26)57-37-23-36(52-6)38(30(5)55-37)48-60-44(61)53-20-19-47/h10-11,14-15,17-18,21,26,28,30-31,33-37,39-42,49,51H,7-9,12-13,16,20,22-25H2,1-6H3/b11-10+,27-15+,32-1...
AYQJMTBFHQMTEC-KBJOPQAASA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)\C(=N/OC(=S)OCC#N)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(O4)O[C@@]([H])([C@@H](C)C=C5)C4CCCCC4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C46H62N2O12S
null
null
2-{[({[(2S,3Z,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-ylidene]amino}oxy)methanethi...
null
null
null
InChI=1S/C16H14O3S/c1-19-16(18)11-15(17)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13/h2-10H,11H2,1H3
AYQKSPGFUPHZRW-UHFFFAOYSA-N
COC(=O)CC(=O)C1=CC=C(C=C1)SC2=CC=CC=C2
C16H14O3S
COC(=O)CC(=O)C1=CC=C(C=C1)SC2=CC=CC=C2
methyl 3-oxo-3-(4-phenylsulfanylphenyl)propanoate
methyl 3-oxo-3-[4-(phenylsulfanyl)phenyl]propanoate
null
null
null
InChI=1S/C24H22N6O2S/c1-4-16-13-25-29(14-16)18-10-11-22(19(12-18)17-8-9-17)32-15-20-21(6-5-7-23(20)33-3)30-24(31)28(2)26-27-30/h1,5-7,10-14,17H,8-9,15H2,2-3H3
AYQLFTHRIPBNRQ-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)N1C=C(C=N1)C#C)C1CC1
C24H22N6O2S
null
null
1-(2-{[2-cyclopropyl-4-(4-ethynyl-1H-pyrazol-1-yl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H16O/c1-10-7-8-12(13(14)9-10)11-5-3-2-4-6-11/h5,7-9,14H,2-4,6H2,1H3
AYQLTJYXUUFZRL-UHFFFAOYSA-N
CC1=CC(=C(C=C1)C2=CCCCC2)O
C13H16O
CC1=CC(=C(C=C1)C2=CCCCC2)O
2-(cyclohexen-1-yl)-5-methylphenol
2-(cyclohex-1-en-1-yl)-5-methylphenol
null
null
null
InChI=1S/2C56H40N4.CH2Cl2/c2*1-7-19-39(20-8-1)53-45-31-35-49(57-45)55(41-23-11-3-12-24-41,42-25-13-4-14-26-42)51-37-33-47(59-51)54(40-21-9-2-10-22-40)48-34-38-52(60-48)56(43-27-15-5-16-28-43,44-29-17-6-18-30-44)50-36-32-46(53)58-50;2-1-3/h2*1-38,57,60H;1H2/b2*53-46-,54-47-;
AYQMBNXCUIQCFN-JBIPQVGVSA-N
N1C2=CC=C1C(C1=N\C(C=C1)=C(/C1=CC=C(N1)C(C1=N\C(C=C1)=C2\C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N1C2=CC=C1C(C1=N\C(C=C1)=C(/C1=CC=C(N1)C(C1=N\C(C=C1)=C2\C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.ClCCl
C113H82Cl2N8
null
null
bis((1Z,11Z)-2,7,7,12,17,17-hexaphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,8(23),9,11,13,15,18(21),19-decaene); dichloromethane
null
null
null
InChI=1S/C18H12BrF4N3O2/c1-28-14-9-12(16(20)10-6-7-24-15(8-10)18(21,22)23)25-26(17(14)27)13-5-3-2-4-11(13)19/h2-9,16H,1H3
AYQOFFIRVZQNBC-UHFFFAOYSA-N
COC1=CC(=NN(C1=O)C1=C(Br)C=CC=C1)C(F)C1=CC=NC(=C1)C(F)(F)F
C18H12BrF4N3O2
null
null
2-(2-bromophenyl)-6-{fluoro[2-(trifluoromethyl)pyridin-4-yl]methyl}-4-methoxy-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C16H9BrF6N4O/c1-8-6-24-14(25-7-8)28-10-3-2-9(15(18,19)20)12(16(21,22)23)13(10)27-5-4-11(17)26-27/h2-7H,1H3
AYQOHTBVGJSWAP-UHFFFAOYSA-N
CC1=CN=C(OC2=CC=C(C(=C2N2C=CC(Br)=N2)C(F)(F)F)C(F)(F)F)N=C1
C16H9BrF6N4O
null
null
2-[2-(3-bromo-1H-pyrazol-1-yl)-3,4-bis(trifluoromethyl)phenoxy]-5-methylpyrimidine
null
null
null
InChI=1S/C21H30N6O2/c1-12(2)27-11-23-16-18(22-10-15-9-7-8-13(3)17(15)28)25-20(26-19(16)27)24-14(4)21(5,6)29/h7-9,11-12,14,28-29H,10H2,1-6H3,(H2,22,24,25,26)
AYQOJZCCICTZEL-UHFFFAOYSA-N
CC1=C(C(=CC=C1)CNC2=C3C(=NC(=N2)NC(C)C(C)(C)O)N(C=N3)C(C)C)O
C21H30N6O2
CC1=C(C(=CC=C1)CNC2=C3C(=NC(=N2)NC(C)C(C)(C)O)N(C=N3)C(C)C)O
2-[[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methylphenol
2-[({2-[(3-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]-6-methylphenol
{"alternativeParents":["CHEMONTID:0001274","CHEMONTID:0002673","CHEMONTID:0001091","CHEMONTID:0001262","CHEMONTID:0004647","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0003454","intermediateNodes":[...
{"us":1}
null
InChI=1S/C51H76N10O11S/c1-9-30(8)42(52)49(69)57-36(21-31-15-11-10-12-16-31)44(64)56-35(19-27(2)3)46(66)61-43(29(6)7)50(70)54-24-41(63)55-37(22-32-23-53-34-18-14-13-17-33(32)34)45(65)60-40(26-73)48(68)59-39(25-62)47(67)58-38(51(71)72)20-28(4)5/h10-18,23,27-30,35-40,42-43,53,62,73H,9,19-22,24-26,52H2,1-8H3,(H,54,70)(H,55...
AYQQJGHFKZOFDL-NXJJEAEESA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(O)=O
C51H76N10O11S
null
null
(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-methylbutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C21H22ClN3O2/c22-16-7-9-17(10-8-16)24-25-21(27)19-18(11-12-23-20(19)26)15-5-3-14(4-6-15)13-1-2-13/h3-10,13,18-19,24H,1-2,11-12H2,(H,23,26)(H,25,27)
AYQUEOBPKUOSHU-UHFFFAOYSA-N
ClC1=CC=C(NNC(=O)C2C(CCNC2=O)C2=CC=C(C=C2)C2CC2)C=C1
C21H22ClN3O2
null
null
N'-(4-chlorophenyl)-4-(4-cyclopropylphenyl)-2-oxopiperidine-3-carbohydrazide
null
null
null
InChI=1S/C26H30ClN5O5/c1-26(2,24(34)35)23(33)32-9-7-18(8-10-32)37-25-28-20-15-19(27)21(29-22(20)30-25)16-3-5-17(6-4-16)31-11-13-36-14-12-31/h3-6,15,18H,7-14H2,1-2H3,(H,34,35)(H,28,29,30)
AYRCAQODAQSOSP-UHFFFAOYSA-N
CC(C)(C(O)=O)C(=O)N1CCC(CC1)OC1=NC2=NC(=C(Cl)C=C2N1)C1=CC=C(C=C1)N1CCOCC1
C26H30ClN5O5
CC(C)(C(O)=O)C(=O)N1CCC(CC1)OC1=NC2=NC(=C(Cl)C=C2N1)C1=CC=C(C=C1)N1CCOCC1
3-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
3-[4-({6-chloro-5-[4-(morpholin-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl}oxy)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0000335","CHEMONTID:0000328","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:000...
{"ep":1,"us":1}
null
InChI=1S/C21H19ClN4O2S/c22-16-5-1-14(2-6-16)3-8-19(27)25-9-11-26(12-10-25)20(28)15-4-7-17-18(13-15)29-21(23)24-17/h1-8,13H,9-12H2,(H2,23,24)/b8-3+
AYRCFSPCBJPTAM-FPYGCLRLSA-N
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)Cl)C(=O)C3=CC4=C(C=C3)N=C(S4)N
C21H19ClN4O2S
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)Cl)C(=O)C3=CC4=C(C=C3)N=C(S4)N
(E)-1-[4-(2-amino-1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
(2E)-1-[4-(2-amino-1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
null
null
null
InChI=1S/C21H31NO4/c1-16(23)22(15-17-9-11-18(25-5)12-10-17)21(13-7-6-8-14-21)19(24)26-20(2,3)4/h9-12H,6-8,13-15H2,1-5H3
AYRDMGMRXHWVNO-UHFFFAOYSA-N
COC1=CC=C(CN(C(C)=O)C2(CCCCC2)C(=O)OC(C)(C)C)C=C1
C21H31NO4
COC1=CC=C(CN(C(C)=O)C2(CCCCC2)C(=O)OC(C)(C)C)C=C1
tert-butyl 1-[acetyl-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxylate
tert-butyl 1-{N-[(4-methoxyphenyl)methyl]acetamido}cyclohexane-1-carboxylate
null
null
null
InChI=1S/C24H25F3N2O6S/c1-3-12-28-21-9-4-17(15-20(21)23(22(28)31)10-13-34-14-11-23)29(16(2)30)36(32,33)19-7-5-18(6-8-19)35-24(25,26)27/h4-9,15H,3,10-14H2,1-2H3
AYRGFHBCDCUVAM-UHFFFAOYSA-N
CCCN1C(=O)C2(CCOCC2)C2=CC(=CC=C12)N(C(C)=O)[S](=O)(=O)C1=CC=C(OC(F)(F)F)C=C1
C24H25F3N2O6S
null
null
N-{2-oxo-1-propyl-1,2-dihydrospiro[indole-3,4'-oxan]-5-yl}-N-[4-(trifluoromethoxy)benzenesulfonyl]acetamide
null
null
null
InChI=1S/C134H190N32O40/c1-9-70(6)110(130(202)153-88(45-49-106(178)179)119(191)161-98(66-167)127(199)154-89(133(205)206)35-21-23-51-136)164-125(197)95(59-77-63-143-83-33-19-17-31-80(77)83)158-116(188)85(36-24-52-141-134(139)140)150-126(198)99(67-168)162-131(203)111(72(8)169)165-124(196)94(58-76-62-142-82-32-18-16-30-79...
AYRHARVJSSGMMY-ZLYKMVAFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C...
C134H190N32O40
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3...
null
null
null
InChI=1S/C36H39F5N2O5/c1-5-27(6-2)43(17-23-8-7-21(3)22(4)15-23)31(44)19-42-18-28(25-11-14-29-30(16-25)48-20-47-29)32(34(45)46)33(42)24-9-12-26(13-10-24)35(37,38)36(39,40)41/h7-16,27-28,32-33H,5-6,17-20H2,1-4H3,(H,45,46)/t28-,32-,33+/m1/s1
AYRHOBWAFIYUOO-LFVIRUEMSA-N
CCC(CC)N(CC1=CC(C)=C(C)C=C1)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(C=C1)C(F)(F)C(F)(F)F)C(O)=O)C1=CC=C2OCOC2=C1
C36H39F5N2O5
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-({[(3,4-dimethylphenyl)methyl](pentan-3-yl)carbamoyl}methyl)-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C55H48N4/c1-3-5-32-56-44-28-15-11-24-40(44)48-50-42-26-13-17-30-46(42)58(54(50)38-22-9-7-20-36(38)52(48)56)34-19-35-59-47-31-18-14-27-43(47)51-49-41-25-12-16-29-45(41)57(33-6-4-2)53(49)37-21-8-10-23-39(37)55(51)59/h7-18,20-31H,3-6,19,32-35H2,1-2H3
AYRJQSMZSKATKF-UHFFFAOYSA-N
CCCCN1C2=CC=CC=C2C3=C1C4=CC=CC=C4C5=C3C6=CC=CC=C6N5CCCN7C8=CC=CC=C8C9=C7C1=CC=CC=C1C1=C9C2=CC=CC=C2N1CCCC
C55H48N4
CCCCN1C2=CC=CC=C2C3=C1C4=CC=CC=C4C5=C3C6=CC=CC=C6N5CCCN7C8=CC=CC=C8C9=C7C1=CC=CC=C1C1=C9C2=CC=CC=C2N1CCCC
9-butyl-18-[3-(18-butyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)propyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
9-butyl-18-(3-{18-butyl-9,18-diazahexacyclo[15.7.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl}propyl)-9,18-diazahexacyclo[15.7.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
null
null
null
InChI=1S/C58H98N20O19/c1-8-28(4)44(54(93)66-25-42(83)75-45(30(6)79)55(94)70-34(57(96)97)14-11-17-65-58(62)63)76-51(90)36(20-32-24-64-26-67-32)72-50(89)38(22-43(84)85)74-48(87)33(13-9-10-16-59)69-53(92)39-15-12-18-78(39)56(95)46(31(7)80)77-52(91)37(21-40(61)81)73-49(88)35(19-27(2)3)71-47(86)29(5)68-41(82)23-60/h24,26-31...
AYRPUWBMTXDBAG-DRQKCDSQSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C58H98N20O19
null
null
(2S)-2-[(2S,3R)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-carboxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanamido]aceta...
null
null
null
InChI=1S/C23H23FN4O3/c24-17-6-8-27(13-17)11-14-5-7-25-19(9-14)15-1-2-18-16(10-15)12-28(23(18)31)20-3-4-21(29)26-22(20)30/h1-2,5,7,9-10,17,20H,3-4,6,8,11-13H2,(H,26,29,30)/t17-,20?/m0/s1
AYRRXIINTIBMQZ-DIMJTDRSSA-N
C1CN(C[C@H]1F)CC2=CC(=NC=C2)C3=CC4=C(C=C3)C(=O)N(C4)C5CCC(=O)NC5=O
C23H23FN4O3
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)C4=NC=CC(=C4)CN5CCC(C5)F
3-[6-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-[5-(4-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}pyridin-2-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C29H31Cl2N3O6/c1-16-24(22(32-34(16)3)15-40-14-17-7-9-18(37-4)10-8-17)26-21(31)13-20(30)25-19(11-12-23(35)38-5)27(29(36)39-6)33(2)28(25)26/h7-10,13H,11-12,14-15H2,1-6H3
AYSAJQAGTLLGFS-UHFFFAOYSA-N
COC(=O)CCC1=C(N(C)C2=C(C3=C(C)N(C)N=C3COCC3=CC=C(OC)C=C3)C(Cl)=CC(Cl)=C12)C(=O)OC
C29H31Cl2N3O6
CC1=C(C(=NN1C)COCC2=CC=C(C=C2)OC)C3=C(C=C(C4=C3N(C(=C4CCC(=O)OC)C(=O)OC)C)Cl)Cl
methyl 4,6-dichloro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methylindole-2-carboxylate
methyl 4,6-dichloro-3-(3-methoxy-3-oxopropyl)-7-(3-{[(4-methoxyphenyl)methoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-1H-indole-2-carboxylate
null
null
null
InChI=1S/C22H19F6NS2/c23-16-5-2-6-17(19(16)24)29-18(30-11-9-13-7-8-13)10-12-31-20-14(21(25)26)3-1-4-15(20)22(27)28/h1-6,10,12-13,21-22H,7-9,11H2/b12-10+,29-18?
AYSALUKENPHODF-SOLLOKNXSA-N
FC(F)C1=CC=CC(C(F)F)=C1S\C=C\C(SCCC1CC1)=NC1=C(F)C(F)=CC=C1
C22H19F6NS2
null
null
(2E)-3-{[2,6-bis(difluoromethyl)phenyl]sulfanyl}-1-[(2-cyclopropylethyl)sulfanyl]-N-(2,3-difluorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C4I4N6/c5-1-9-10-2(6)13(1)14-3(7)11-12-4(14)8
AYSGNDJTWCDJIV-UHFFFAOYSA-N
C1(=NN=C(N1N2C(=NN=C2I)I)I)I
C4I4N6
C1(=NN=C(N1N2C(=NN=C2I)I)I)I
4-(3,5-diiodo-1,2,4-triazol-4-yl)-3,5-diiodo-1,2,4-triazole
4-(3,5-diiodo-4H-1,2,4-triazol-4-yl)-3,5-diiodo-4H-1,2,4-triazole
null
{"cn":2}
null
InChI=1S/C24H26F3N3O4S/c1-15(31)30(3)14-23(21(32)28-19-7-5-6-8-20(19)35-4)18(13-29(2)22(23)33)16-9-11-17(12-10-16)34-24(25,26)27/h5-12,18H,13-14H2,1-4H3,(H,28,32)
AYSIMDCTCXETSN-UHFFFAOYSA-N
CSC1=C(NC(=O)C2(CN(C)C(C)=O)C(CN(C)C2=O)C2=CC=C(OC(F)(F)F)C=C2)C=CC=C1
C24H26F3N3O4S
null
null
1-methyl-3-[(N-methylacetamido)methyl]-N-[2-(methylsulfanyl)phenyl]-2-oxo-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C36H28N8O8S/c1-23-3-7-25(8-4-23)11-15-31(39-37-29-17-13-27(41(45)46)21-33(29)43(49)50)35-19-20-36(53-35)32(16-12-26-9-5-24(2)6-10-26)40-38-30-18-14-28(42(47)48)22-34(30)44(51)52/h3-22,37-38H,1-2H3
AYSRKFOJIILFDB-UHFFFAOYSA-N
CC1=CC=C(C=CC(=NNC2=C(C=C(C=C2)[N](=O)=O)[N](=O)=O)C2=CC=C(S2)C(C=CC2=CC=C(C)C=C2)=NNC2=C(C=C(C=C2)[N](=O)=O)[N](=O)=O)C=C1
C36H28N8O8S
CC1=CC=C(C=CC(=NNC2=C(C=C(C=C2)N(=O)=O)N(=O)=O)C2=CC=C(S2)C(C=CC2=CC=C(C)C=C2)=NNC2=C(C=C(C=C2)N(=O)=O)N(=O)=O)C=C1
null
1-(2,4-dinitrophenyl)-2-[1-(5-{1-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3-(4-methylphenyl)prop-2-en-1-yl}thiophen-2-yl)-3-(4-methylphenyl)prop-2-en-1-ylidene]hydrazine
null
null
null
InChI=1S/C21H25.Li/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;/h7-13H,1-6H3;
AYSSENKLFGRTAE-UHFFFAOYSA-N
[Li]C1C2=CC=C(C=C2C2=CC(=CC=C12)C(C)(C)C)C(C)(C)C
C21H25Li
null
null
(3,6-di-tert-butyl-9H-fluoren-9-yl)lithium
null
{"cn":2}
null
InChI=1S/C17H15NO2/c1-2-20-17(19)13-10-15(12-6-4-3-5-7-12)14-8-9-18-16(14)11-13/h3-11,18H,2H2,1H3
AYSSWOVURUPRGG-UHFFFAOYSA-N
CCOC(=O)C1=CC(=C2C=CNC2=C1)C1=CC=CC=C1
C17H15NO2
null
null
ethyl 4-phenyl-1H-indole-6-carboxylate
null
null
null
InChI=1S/C15H19N3OS/c1-2-4-13(5-3-1)14-12-20-15(17-14)16-6-7-18-8-10-19-11-9-18/h1-5,12H,6-11H2,(H,16,17)
AYSWOBZKLLJATH-UHFFFAOYSA-N
C1COCCN1CCNC2=NC(=CS2)C3=CC=CC=C3
C15H19N3OS
C1COCCN1CCNC2=NC(=CS2)C3=CC=CC=C3
N-(2-morpholin-4-ylethyl)-4-phenyl-1,3-thiazol-2-amine
N-[2-(morpholin-4-yl)ethyl]-4-phenyl-1,3-thiazol-2-amine
{"alternativeParents":["CHEMONTID:0000392","CHEMONTID:0002279","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002634","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C25H17NO7/c1-31-18-10-19(28)22-21(11-18)33-24(16-6-8-17(27)9-7-16)25(23(22)30)32-13-20(29)15-4-2-14(12-26)3-5-15/h2-11,27-28H,13H2,1H3
AYSYIJKPSIIMQY-UHFFFAOYSA-N
COC1=CC(O)=C2C(=O)C(OCC(=O)C3=CC=C(C=C3)C#N)=C(OC2=C1)C1=CC=C(O)C=C1
C25H17NO7
COC1=CC(O)=C2C(=O)C(OCC(=O)C3=CC=C(C=C3)C#N)=C(OC2=C1)C1=CC=C(O)C=C1
null
4-(2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}acetyl)benzonitrile
null
null
null
InChI=1S/C36H26N2O2.Co.2NO3/c1-2-12-28-24-40-36-20-18-26-10-4-6-14-30(26)32(36)22-38-34-16-8-7-15-33(34)37-21-31-29-13-5-3-9-25(29)17-19-35(31)39-23-27(28)11-1;;2*2-1(3)4/h1-22H,23-24H2;;;/q;+3;2*-1
AYSYITVKSIPSCX-UHFFFAOYSA-N
O=[N](=O)[O-][Co+3]123([O-][N](=O)=O)[O]4CC5=CC=CC=C5C[O]1C1=CC=C5C=CC=CC5=C1C=[N]2C1=CC=CC=C1[N]3=CC1=C2C=CC=CC2=CC=C41 |c:13,15,25,27,30,33,38,40,44,46,48,50,53,t:11,21,23,36,55,(14.14,5.6,;14.14,7.02,;15.35,7.75,;12.91,7.73,;10.12,7.23,;11.41,2.4,;12.64,1.7,;12.64,.28,;13.87,2.4,;13.13,8.9,;12.57,10.99,;11.27,12.52,...
C36H26CoN4O8
null
null
null
null
null
null
InChI=1S/C21H18ClF3N6O4S/c1-11-17(13-7-8-16(18(22)26-13)35-10-21(23,24)25)27-19(36-11)34-9-12-14(5-4-6-15(12)33-3)31-20(32)30(2)28-29-31/h4-8H,9-10H2,1-3H3
AYSZKSOOPHKWAC-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(C)S1)C1=CC=C(OCC(F)(F)F)C(Cl)=N1
C21H18ClF3N6O4S
null
null
1-{2-[({4-[6-chloro-5-(2,2,2-trifluoroethoxy)pyridin-2-yl]-5-methyl-1,3-thiazol-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C59H36N4O/c1-2-13-37(14-3-1)38-27-29-41(30-28-38)57-60-58(62-59(61-57)50-24-11-18-40-16-5-7-20-45(40)50)42-31-33-51-53(35-42)63(43-32-34-48-47-21-8-9-26-54(47)64-55(48)36-43)52-25-12-23-49(56(51)52)46-22-10-17-39-15-4-6-19-44(39)46/h1-36H
AYSZSZIYWLPRTB-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)N1C2=CC=CC(=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
C59H36N4O
null
null
2-(4-{[1,1'-biphenyl]-4-yl}-6-(naphthalen-1-yl)-1,3,5-triazin-2-yl)-5-(naphthalen-1-yl)-9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-9H-carbazole
null
null
null
InChI=1S/C23H21F2N5O3S/c1-2-34(32,33)21-19(27-17-4-3-15(11-28(17)21)22(12-26)5-6-22)29-13-23(7-8-23)30-10-14(18(24)25)9-16(30)20(29)31/h3-4,9-11,18H,2,5-8,13H2,1H3
AYTAJGRZVJXCDP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1(CC1)C#N)N1CC2(CC2)N2C=C(C=C2C1=O)C(F)F
C23H21F2N5O3S
CCS(=O)(=O)C1=C(N=C2C=CC(=CN12)C1(CC1)C#N)N1CC2(CC2)N2C=C(C=C2C1=O)C(F)F
null
1-{2-[7'-(difluoromethyl)-1'-oxo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-pyrrolo[1,2-a]pyrazin]-2'-yl]-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-6-yl}cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C22H40O2/c1-3-4-15-19-20(23)16(2)21(17-11-7-5-8-12-17)24-22(19)18-13-9-6-10-14-18/h16-23H,3-15H2,1-2H3/t16-,19+,20-,21-,22-/m0/s1
AYTAONDRBSJLSR-ODQRPKBASA-N
CCCC[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2CCCCC2)C3CCCCC3)C)O
C22H40O2
CCCCC1C(C(C(OC1C2CCCCC2)C3CCCCC3)C)O
(2S,3R,4S,5S,6R)-3-butyl-2,6-dicyclohexyl-5-methyloxan-4-ol
(2S,3R,4S,5S,6R)-3-butyl-2,6-dicyclohexyl-5-methyloxan-4-ol
null
null
null
InChI=1S/C20H23F2N5O3S/c1-4-31(29,30)19-18(24-16-8-7-13(17(21)22)10-26(16)19)25-9-5-6-15-23-14(12(2)3)11-27(15)20(25)28/h7-8,10-12,17H,4-6,9H2,1-3H3
AYTDUPPOZIQXPM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)F)N1CCCC2=NC(=CN2C1=O)C(C)C
C20H23F2N5O3S
null
null
6-[6-(difluoromethyl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-2-(propan-2-yl)-5H,6H,7H,8H,9H-imidazo[1,2-c][1,3]diazepin-5-one
null
null
null
InChI=1S/C19H20F4N4O4/c1-4-26(3)27(9-19(21,22)23)15-14-12(16(28)31-17(15)29)5-11(20)6-13(14)30-18-24-7-10(2)8-25-18/h5-8,15,17,29H,4,9H2,1-3H3
AYTFADLYVUJLJZ-UHFFFAOYSA-N
CCN(C)N(CC(F)(F)F)C1C(O)OC(=O)C2=CC(F)=CC(OC3=NC=C(C)C=N3)=C12
C19H20F4N4O4
null
null
4-[2-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)hydrazin-1-yl]-7-fluoro-3-hydroxy-5-[(5-methylpyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C9H10O2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6H,4-5H2,1H3/i4D2,5D2
AYTGARGOCPEHGL-CQOLUAMGSA-N
[2H]C1(C(OC2=C(O1)C=CC(=C2)C)([2H])[2H])[2H]
C9H10O2
CC1=CC2=C(C=C1)OCCO2
2,2,3,3-tetradeuterio-6-methyl-1,4-benzodioxine
6-methyl-2,3-dihydro(2,2,3,3-²H₄)-1,4-benzodioxine
null
null
null
InChI=1S/C7H14O5/c1-3(8)6-4(9)5(10)7(11-2)12-6/h3-10H,1-2H3/t3-,4-,5-,6+,7-/m1/s1
AYTNZNQTOUCWMA-BNWJMWRWSA-N
[H][C@]1(O[C@@H](OC)[C@H](O)[C@H]1O)[C@@H](C)O
C7H14O5
[H]C1(OC(OC)C(O)C1O)C(C)O
(2S,3R,4R,5R)-2-[(1R)-1-hydroxyethyl]-5-methoxyoxolane-3,4-diol
(2S,3R,4R,5R)-2-[(1R)-1-hydroxyethyl]-5-methoxyoxolane-3,4-diol
{"alternativeParents":["CHEMONTID:0001497","CHEMONTID:0001967","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002207","intermediateNodes":["CHEMONTID:0002105"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C20H25N5/c1-3-4-6-17-9-11-19(12-10-17)20(14-25-16-21-15-22-25)23-24(2)13-18-7-5-8-18/h9-12,15-16,18H,3,5,7-8,13-14H2,1-2H3
AYTNZSBDPRFHPL-UHFFFAOYSA-N
CCC#CC1=CC=C(C=C1)C(CN1C=NC=N1)=NN(C)CC1CCC1
C20H25N5
null
null
1-{2-[4-(but-1-yn-1-yl)phenyl]-2-[2-(cyclobutylmethyl)-2-methylhydrazin-1-ylidene]ethyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C26H30F5N3O/c27-21-7-4-18(23(28)15-21)14-17-10-12-34(13-11-17)16-19-2-1-3-24(19)33-25(35)32-22-8-5-20(6-9-22)26(29,30)31/h4-9,15,17,19,24H,1-3,10-14,16H2,(H2,32,33,35)/t19-,24+/m1/s1
AYTPNBWSRRPLKR-DVECYGJZSA-N
FC1=CC(F)=C(CC2CCN(C[C@H]3CCC[C@@H]3NC(=O)NC3=CC=C(C=C3)C(F)(F)F)CC2)C=C1
C26H30F5N3O
FC1=CC(F)=C(CC2CCN(CC3CCCC3NC(=O)NC3=CC=C(C=C3)C(F)(F)F)CC2)C=C1
null
3-[(1S,2R)-2-({4-[(2,4-difluorophenyl)methyl]piperidin-1-yl}methyl)cyclopentyl]-1-[4-(trifluoromethyl)phenyl]urea
null
null
null
InChI=1S/C52H32N2O/c1-3-11-35-27-38(19-17-33(35)9-1)51-43-15-7-8-16-44(43)52(39-20-18-34-10-2-4-12-36(34)28-39)46-29-37(21-23-45(46)51)49-25-26-50(55-49)41-22-24-48(54-31-41)47-32-53-30-40-13-5-6-14-42(40)47/h1-32H
AYTPUHQAARBFDI-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC(=CC4=C(C5=CC=CC=C53)C6=CC7=CC=CC=C7C=C6)C8=CC=C(O8)C9=CN=C(C=C9)C1=CN=CC2=CC=CC=C21
C52H32N2O
C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC(=CC4=C(C5=CC=CC=C53)C6=CC7=CC=CC=C7C=C6)C8=CC=C(O8)C9=CN=C(C=C9)C1=CN=CC2=CC=CC=C21
4-[5-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)furan-2-yl]-2-pyridinyl]isoquinoline
4-(5-{5-[9,10-bis(naphthalen-2-yl)anthracen-2-yl]furan-2-yl}pyridin-2-yl)isoquinoline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001550","CHEMONTID:0000018","CHEMONTID:0000326","CHEMONTID:0002566","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Arylnaphthalene lignan skeleton","Ca...
{"ep":1,"us":4}
null
InChI=1S/C24H23F3N4O4S2/c1-5-34-19-13-37-22(21(19)24(25,26)27)14-9-10-17(18(11-14)33-3)35-12-15-16(7-6-8-20(15)36-4)31-23(32)30(2)28-29-31/h6-11,13H,5,12H2,1-4H3
AYTTZRVVPYQXKJ-UHFFFAOYSA-N
CCOC1=CSC(=C1C(F)(F)F)C1=CC(OC)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C24H23F3N4O4S2
null
null
1-[2-({4-[4-ethoxy-3-(trifluoromethyl)thiophen-2-yl]-2-methoxyphenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H19F3N4O3/c1-3-22-14(24-27-16(26)13-8-9-13)10(2)11-4-6-12(7-5-11)15-23-17(28-25-15)18(19,20)21/h4-7,10,13H,3,8-9H2,1-2H3,(H,22,24)
AYTVEHQGSCKYKY-UHFFFAOYSA-N
CCNC(=NOC(=O)C1CC1)C(C)C1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F
C18H19F3N4O3
null
null
[1-(ethylamino)-2-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propylidene]amino cyclopropanecarboxylate
null
null
null
InChI=1S/C22H20F5N7O4S/c1-4-39(37,38)19-16(29-14-9-12(7-8-33(14)19)31(2)17(35)11-5-6-11)15-18(36)32(3)20-28-13(10-34(20)30-15)21(23,24)22(25,26)27/h7-11H,4-6H2,1-3H3
AYTYQSUIJDJSAQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N(C)C(=O)C1CC1)C1=NN2C=C(N=C2N(C)C1=O)C(F)(F)C(F)(F)F
C22H20F5N7O4S
null
null
N-[3-(ethanesulfonyl)-2-[4-methyl-3-oxo-6-(1,1,2,2,2-pentafluoroethyl)-3H,4H-imidazo[1,2-b][1,2,4]triazin-2-yl]imidazo[1,2-a]pyridin-7-yl]-N-methylcyclopropanecarboxamide
null
null
null
InChI=1S/C47H83N11O13/c1-11-25(8)36(44(67)53-31(22-59)41(64)51-29(47(70)71)17-19-34(50)61)55-40(63)30(21-23(4)5)52-43(66)35(24(6)7)54-45(68)37(26(9)12-2)56-42(65)32-15-14-20-58(32)46(69)38(27(10)13-3)57-39(62)28(48)16-18-33(49)60/h23-32,35-38,59H,11-22,48H2,1-10H3,(H2,49,60)(H2,50,61)(H,51,64)(H,52,66)(H,53,67)(H,54,68...
AYTZULKMFKTORX-AQLQOCSVSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C47H83N11O13
null
null
(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxypropanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C31H18ClF6N7O5S2/c1-3-19-22(23-41-28(50-44-23)31(36,37)38)43-45(25-20(32)13-17(14-40-25)30(33,34)35)24(19)42-29(47)49-26(27(51)52-18-9-5-4-6-10-18)48-21(46)12-16-8-7-11-39-15(16)2/h1,4-11,13-14,26H,12H2,2H3,(H,42,47)
AYUBPEIVOXJQMO-UHFFFAOYSA-N
CC1=C(CC(=O)OC(OC(=O)NC2=C(C#C)C(=NN2C2=C(Cl)C=C(C=N2)C(F)(F)F)C2=NOC(=N2)C(F)(F)F)C(=S)SC2=CC=CC=C2)C=CC=N1
C31H18ClF6N7O5S2
null
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-ethynyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(phenylsulfanyl)-2-sulfanylideneethyl 2-(2-methylpyridin-3-yl)acetate
null
null
null
InChI=1S/C22H19N7O5/c1-3-31-17-10-6-8-16(29-22(30)28(2)26-27-29)14(17)13-32-19-11-23-12-20(25-19)34-21-24-15-7-4-5-9-18(15)33-21/h4-12H,3,13H2,1-2H3
AYUBSVSGMYKBCX-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(OC2=NC3=CC=CC=C3O2)=CN=C1
C22H19N7O5
null
null
1-[2-({[6-(1,3-benzoxazol-2-yloxy)pyrazin-2-yl]oxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H17F3N2O5S/c1-2-29(25,26)23-14-12(7-8-13-15(14)28-10-27-13)22-16(24)17(23,18(19,20)21)9-3-4-11-5-6-11/h7-8,11H,2,5-6,9-10H2,1H3,(H,22,24)
AYUDJTBEKGOHAA-UHFFFAOYSA-N
CC[S](=O)(=O)N1C2=C(NC(=O)C1(CC#CC1CC1)C(F)(F)F)C=CC1=C2OCO1
C18H17F3N2O5S
null
null
8-(3-cyclopropylprop-2-yn-1-yl)-9-(ethanesulfonyl)-8-(trifluoromethyl)-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]quinoxalin-7-one
null
null
null
InChI=1S/C19H19NO2/c1-21-18-11-17-15(8-5-9-16(17)12-20)10-19(18)22-13-14-6-3-2-4-7-14/h2-4,6-7,10-11,16H,5,8-9,13H2,1H3
AYULBOAWCNOLLZ-UHFFFAOYSA-N
COC1=C(C=C2CCCC(C2=C1)C#N)OCC3=CC=CC=C3
C19H19NO2
COC1=C(C=C2CCCC(C2=C1)C#N)OCC3=CC=CC=C3
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
6-(benzyloxy)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
null
null
null
InChI=1S/C38H61N15O13/c39-12-2-1-4-23(51-37(66)26(15-28(42)56)50-31(59)18-48-33(62)22(49-29(57)16-40)5-3-13-45-38(43)44)35(64)53-25(14-20-6-8-21(54)9-7-20)36(65)52-24(10-11-27(41)55)34(63)47-17-30(58)46-19-32(60)61/h6-9,22-26,54H,1-5,10-19,39-40H2,(H2,41,55)(H2,42,56)(H,46,58)(H,47,63)(H,48,62)(H,49,57)(H,50,59)(H,51,6...
AYUMWGAQBLGHIW-LROMGURASA-N
NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(O)=O
C38H61N15O13
null
null
2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-(2-aminoacetamido)-5-carbamimidamidopentanamido]acetamido}-3-carbamoylpropanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido]acetamido}acetic acid
null
null
null
InChI=1S/C25H29FN6O3/c1-15(2)17-9-10-19(27-13-17)23(16-7-5-4-6-8-16)28-24(34)20-11-18(26)14-32(20)22(33)12-21-29-30-25(35)31(21)3/h4-10,13,15,18,20,23H,11-12,14H2,1-3H3,(H,28,34)(H,30,35)/t18-,20+,23+/m1/s1
AYUPZOZFIQBVLQ-RFWXGWTQSA-N
CC(C)C1=CN=C(C=C1)[C@H](C2=CC=CC=C2)NC(=O)[C@@H]3C[C@H](CN3C(=O)CC4=NNC(=O)N4C)F
C25H29FN6O3
CC(C)C1=CN=C(C=C1)C(C2=CC=CC=C2)NC(=O)C3CC(CN3C(=O)CC4=NNC(=O)N4C)F
(2S,4R)-4-fluoro-1-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
(2S,4R)-4-fluoro-1-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl[5-(propan-2-yl)pyridin-2-yl]methyl]pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C35H45NO11/c1-10-28(40)46-30-20(3)17-35(47-24(7)39)29(30)31(44-23(6)38)21(4)26(43-22(5)37)16-27(34(8,9)14-13-19(2)32(35)41)45-33(42)25-12-11-15-36-18-25/h11-15,18-20,26-27,29-31H,4,10,16-17H2,1-3,5-9H3/b14-13+/t19-,20+,26-,27-,29-,30+,31+,35-/m1/s1
AYURCCRSNXIQLQ-RLPMUIMYSA-N
[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)[C@@H](C[C@@H](OC(C)=O)C(=C)[C@@H]2OC(C)=O)OC(=O)C1=CN=CC=C1
C35H45NO11
null
null
(2S,3S,3aR,4R,6R,8R,12R,13aR)-4,6,13a-tris(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-(propanoyloxy)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate
null
null
null
InChI=1S/C13H14ClF2N5O4S/c1-20-13(17-18-19-20)21(6-9(15)16)12(22)7-4-5-8(26(3,23)24)11(25-2)10(7)14/h4-5,9H,6H2,1-3H3
AYURVRDRUVFPKZ-UHFFFAOYSA-N
COC1=C(C=CC(C(=O)N(CC(F)F)C2=NN=NN2C)=C1Cl)[S](C)(=O)=O
C13H14ClF2N5O4S
null
null
2-chloro-N-(2,2-difluoroethyl)-4-methanesulfonyl-3-methoxy-N-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzamide
null
null
null
InChI=1S/C27H41N3O5/c1-9-29(10-2)15-11-12-20(5)30(23(31)13-14-24(32)34-7)21-17-22(33-6)26-25(27(21)35-8)18(3)16-19(4)28-26/h16-17,20H,9-15H2,1-8H3
AYUWDUIVGSFAGY-UHFFFAOYSA-N
CCN(CC)CCCC(C)N(C(=O)CCC(=O)OC)C1=C(OC)C2=C(N=C(C)C=C2C)C(OC)=C1
C27H41N3O5
null
null
methyl 3-{[5-(diethylamino)pentan-2-yl](5,8-dimethoxy-2,4-dimethylquinolin-6-yl)carbamoyl}propanoate
null
null
null
InChI=1S/C27H32BrNO4/c1-31-26(30)21-9-12-23-20(17-21)5-4-6-24(28)25(23)18-7-10-22(11-8-18)29-15-13-19(14-16-29)27(32-2)33-3/h7-12,17,19,27H,4-6,13-16H2,1-3H3
AYUYXWBTUCVIMF-UHFFFAOYSA-N
COC(C1CCN(CC1)C2=CC=C(C=C2)C3=C(CCCC4=C3C=CC(=C4)C(=O)OC)Br)OC
C27H32BrNO4
COC(C1CCN(CC1)C2=CC=C(C=C2)C3=C(CCCC4=C3C=CC(=C4)C(=O)OC)Br)OC
methyl 6-bromo-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
methyl 8-bromo-9-{4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl}-6,7-dihydro-5H-benzo[7]annulene-3-carboxylate
null
null
null