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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/C18H20O2.C16H32O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-12,19-20H,3-4H2,1-2H3;2-15H2,1H3,(H,17,18)
AFQWXWRAEBDLAE-UHFFFAOYSA-N
CCCCCCCCCCCCCCCC(O)=O.CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
C34H52O4
null
null
4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol; hexadecanoic acid
null
null
null
InChI=1S/C25H23F3N6O3S/c1-4-32-38(35,36)23-22(19-6-5-18(13-31-19)37-15-24(2,3)14-29)33-21-11-16(8-10-34(21)23)20-12-17(7-9-30-20)25(26,27)28/h5-13,32H,4,15H2,1-3H3
AFRGYXGQNUUXJT-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC(=CC=N1)C(F)(F)F)C1=CC=C(OCC(C)(C)C#N)C=N1
C25H23F3N6O3S
null
null
2-[5-(2-cyano-2,2-dimethylethoxy)pyridin-2-yl]-N-ethyl-7-[4-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C36H62N10O12S2/c1-16(2)12-21(42-34(55)25-8-7-11-46(25)35(56)27(38)17(3)4)31(52)40-18(5)28(49)39-19(6)29(50)44-23(14-59)33(54)41-20(9-10-26(37)48)30(51)43-22(13-47)32(53)45-24(15-60)36(57)58/h16-25,27,47,59-60H,7-15,38H2,1-6H3,(H2,37,48)(H,39,49)(H,40,52)(H,41,54)(H,42,55)(H,43,51)(H,44,50)(H,45,53)(H,57,58)/t1...
AFRHJBVIWJCLAG-KPYZWLRCSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(O)=O
C36H62N10O12S2
null
null
(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanamido]propanamido]-3-sulfanylpropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-sulfanylpropanoic acid
null
null
null
InChI=1S/C27H35F2NS2/c1-5-7-11-24(17-20(3)4)32-27(30-26-14-13-22(28)19-25(26)29)15-16-31-23-12-8-10-21(18-23)9-6-2/h8,10,12-16,18-20,24H,5-7,9,11,17H2,1-4H3/b16-15+,30-27?
AFRJPHGBVLVROV-CNDLKILGSA-N
CCCCC(CC(C)C)SC(\C=C\SC1=CC(CCC)=CC=C1)=NC1=C(F)C=C(F)C=C1
C27H35F2NS2
null
null
(2E)-N-(2,4-difluorophenyl)-1-[(2-methyloctan-4-yl)sulfanyl]-3-[(3-propylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H17ClO4S2/c1-11-19(22)18(17(21)10-26(11)24)15-8-5-13(9-16(15)20)12-3-6-14(7-4-12)25(2)23/h3-9,11,22H,10H2,1-2H3
AFRKTWRVZFGWCJ-UHFFFAOYSA-N
CC1C(O)=C(C(=O)C[S]1=O)C1=C(Cl)C=C(C=C1)C1=CC=C(C=C1)[S](C)=O
C19H17ClO4S2
null
null
4-{3-chloro-4'-methanesulfinyl-[1,1'-biphenyl]-4-yl}-5-hydroxy-6-methyl-3,6-dihydro-2H-1λ⁴-thiopyran-1,3-dione
null
null
null
InChI=1S/C15H14F5N3O2/c1-14(16,17)8-23-7-10(13(24)25)12(22-23)21-6-9-4-2-3-5-11(9)15(18,19)20/h2-5,7H,6,8H2,1H3,(H,21,22)(H,24,25)
AFRLUOKNBIIOMS-UHFFFAOYSA-N
CC(F)(F)CN1C=C(C(O)=O)C(NCC2=C(C=CC=C2)C(F)(F)F)=N1
C15H14F5N3O2
null
null
1-(2,2-difluoropropyl)-3-({[2-(trifluoromethyl)phenyl]methyl}amino)-1H-pyrazole-4-carboxylic acid
null
null
null
InChI=1S/C14H14F3N3O/c1-9-4-6-10(7-5-9)11(21)13(2,3)20-8-18-12(19-20)14(15,16)17/h4-8H,1-3H3
AFRMHEOPXJXPNI-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)C(C)(C)N1C=NC(=N1)C(F)(F)F
C14H14F3N3O
null
null
2-methyl-1-(4-methylphenyl)-2-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]propan-1-one
null
null
null
InChI=1S/C30H37FN4O4S2/c1-3-5-7-27-32-30(14-15-40-19-30)29(37)35(27)18-23-12-11-22(17-25(23)31)24-16-20(6-4-2)8-13-26(24)33-41(38,39)34-28(36)21-9-10-21/h8,11-13,16-17,21,33H,3-7,9-10,14-15,18-19H2,1-2H3,(H,34,36)
AFRMOLHELPBEBP-UHFFFAOYSA-N
CCCCC1=NC2(CCSC2)C(=O)N1CC1=C(F)C=C(C=C1)C1=C(N[S](=O)(=O)NC(=O)C2CC2)C=CC(CCC)=C1
C30H37FN4O4S2
CCCCC1=NC2(CCSC2)C(=O)N1CC1=C(F)C=C(C=C1)C1=C(NS(=O)(=O)NC(=O)C2CC2)C=CC(CCC)=C1
null
N-{[4'-({2-butyl-4-oxo-7-thia-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)-3'-fluoro-5-propyl-[1,1'-biphenyl]-2-yl]sulfamoyl}cyclopropanecarboxamide
null
null
null
InChI=1S/C16H35NO2/c1-3-4-5-6-7-8-9-10-11-16(2)17(12-14-18)13-15-19/h16,18-19H,3-15H2,1-2H3
AFRNHSOIUDXPRQ-UHFFFAOYSA-N
CCCCCCCCCCC(C)N(CCO)CCO
C16H35NO2
CCCCCCCCCCC(C)N(CCO)CCO
2-[dodecan-2-yl(2-hydroxyethyl)amino]ethanol
2-[(dodecan-2-yl)(2-hydroxyethyl)amino]ethan-1-ol
{"alternativeParents":["CHEMONTID:0002239","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001897","intermediateNodes":["CHEMONTID:0002460"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002449","substituents":["Tertiary a...
{"ca":10,"cn":1,"de":7,"ep":13,"jp":13,"us":13,"wo":8}
null
InChI=1S/C26H32N4O4/c1-17-14-30(18(2)16-31)26(33)22-12-21(19-6-4-5-7-19)13-28-24(22)34-23(17)15-29(3)25(32)20-8-10-27-11-9-20/h6,8-13,17-18,23,31H,4-5,7,14-16H2,1-3H3/t17-,18-,23-/m1/s1
AFRNSCQDZLFFKD-PMAPCBKXSA-N
C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2=CC=NC=C2)OC2=NC=C(C=C2C1=O)C1=CCCC1
C26H32N4O4
CC1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)OC1CN(C)C(=O)C4=CC=NC=C4)C(C)CO
N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-4-carboxamide
N-{[(2S,3R)-8-(cyclopent-1-en-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2H,3H,4H,5H,6H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl}-N-methylpyridine-4-carboxamide
null
null
null
InChI=1S/C17H18ClF3N4O/c1-25-6-2-3-11(9-25)22-15-5-4-13(23-24-15)16-12(17(19,20)21)7-10(18)8-14(16)26/h4-5,7-8,11,26H,2-3,6,9H2,1H3,(H,22,24)/t11-/m1/s1
AFRPLZNEVQUADF-LLVKDONJSA-N
CN1CCC[C@H](C1)NC2=NN=C(C=C2)C3=C(C=C(C=C3O)Cl)C(F)(F)F
C17H18ClF3N4O
CN1CCCC(C1)NC2=NN=C(C=C2)C3=C(C=C(C=C3O)Cl)C(F)(F)F
5-chloro-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-(trifluoromethyl)phenol
5-chloro-2-(6-{[(3R)-1-methylpiperidin-3-yl]amino}pyridazin-3-yl)-3-(trifluoromethyl)phenol
null
null
null
InChI=1S/C23H29F3N2O9S3/c1-28-22(37-40(33,34)13-11-36-3)17(19(27-28)14-6-7-14)20(29)15-8-9-16(39(4,31)32)21(18(15)23(24,25)26)38(30)12-5-10-35-2/h8-9,14H,5-7,10-13H2,1-4H3
AFRPSYNZCOLTIG-UHFFFAOYSA-N
COCCC[S](=O)C1=C(C=CC(C(=O)C2=C(O[S](=O)(=O)CCOC)N(C)N=C2C2CC2)=C1C(F)(F)F)[S](C)(=O)=O
C23H29F3N2O9S3
COCCCS(=O)C1=C(C=CC(C(=O)C2=C(OS(=O)(=O)CCOC)N(C)N=C2C2CC2)=C1C(F)(F)F)S(C)(=O)=O
null
3-cyclopropyl-4-[4-methanesulfonyl-3-(3-methoxypropanesulfinyl)-2-(trifluoromethyl)benzoyl]-1-methyl-1H-pyrazol-5-yl 2-methoxyethane-1-sulfonate
null
null
null
InChI=1S/C22H17F5N6O2/c1-12(16-9-15(22(25,26)27)8-13-6-7-21(23,24)19(13)16)29-35-11-17-14(10-28)4-3-5-18(17)33-20(34)32(2)30-31-33/h3-5,8-9H,6-7,11H2,1-2H3
AFRUGVNLGOCPJI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=C(C)C2=C3C(CCC3(F)F)=CC(=C2)C(F)(F)F)C(=CC=C1)C#N
C22H17F5N6O2
null
null
2-{[({1-[3,3-difluoro-6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]ethylidene}amino)oxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C52H30N2OS/c1-2-11-34(12-3-1)54-44-30-45-42(29-40(44)38-24-26-47-51(52(38)54)39-15-6-8-16-46(39)55-47)50-36-13-5-4-10-32(36)20-25-43(50)53(45)35-22-18-31(19-23-35)33-21-27-49-41(28-33)37-14-7-9-17-48(37)56-49/h1-30H
AFRWUDFWNOANMY-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1C=CC1=C2N(C2=CC3=C(C=C12)C1=C2C=CC=CC2=CC=C1N3C1=CC=C(C=C1)C1=CC=C2SC3=CC=CC=C3C2=C1)C1=CC=CC=C1
C52H30N2OS
O1C2=CC=CC=C2C2=C1C=CC1=C2N(C2=CC3=C(C=C12)C1=C2C=CC=CC2=CC=C1N3C1=CC=C(C=C1)C1=CC=C2SC3=CC=CC=C3C2=C1)C1=CC=CC=C1
null
18-phenyl-14-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}phenyl)-27-oxa-14,18-diazaoctacyclo[15.14.0.0³,¹⁵.0⁴,¹³.0⁵,¹⁰.0¹⁹,³¹.0²⁰,²⁸.0²¹,²⁶]hentriaconta-1,3(15),4,6,8,10,12,16,19(31),20(28),21,23,25,29-tetradecaene
null
null
null
InChI=1S/C13H14ClNO3S/c1-9(10-4-6-11(14)7-5-10)12-13(2,3)8-18-19(16,17)15-12/h4-7H,1,8H2,2-3H3
AFRXNSNNOPWATF-UHFFFAOYSA-N
CC1(C)CO[S](=O)(=O)N=C1C(=C)C1=CC=C(Cl)C=C1
C13H14ClNO3S
null
null
4-[1-(4-chlorophenyl)ethenyl]-5,5-dimethyl-5,6-dihydro-1,2λ⁶,3-oxathiazine-2,2-dione
null
null
null
InChI=1S/C22H12F6N6O5S2/c1-40(36,37)20-18(31-15-7-5-11(9-33(15)20)13-3-2-4-14(30-13)21(23,24)25)34-10-29-17-12(19(34)35)6-8-16(32-17)41(38,39)22(26,27)28/h2-10H,1H3
AFSADLOQYUYUEP-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=CC(=N1)C(F)(F)F)N1C=NC2=NC(=CC=C2C1=O)[S](=O)(=O)C(F)(F)F
C22H12F6N6O5S2
null
null
3-{3-methanesulfonyl-6-[6-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-2-yl}-7-trifluoromethanesulfonyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C39H48F3NO5S/c1-26(24-28(27-10-6-4-7-11-27)20-23-43(30-12-8-5-9-13-30)49(46,47)39(40,41)42)36(45)48-31-18-21-37(2)29(25-31)14-15-32-33-16-17-35(44)38(33,3)22-19-34(32)37/h4-13,28-29,31-34H,1,14-25H2,2-3H3/t28-,29+,31+,32+,33+,34+,37+,38+/m1/s1
AFSAKULPMHDUEL-CBKVFVOOSA-N
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OC(=O)C(=C)C[C@@H](CCN(C1=CC=CC=C1)[S](=O)(=O)C(F)(F)F)C1=CC=CC=C1
C39H48F3NO5S
[H]C12CCC(=O)C1(C)CCC1([H])C2([H])CCC2([H])CC(CCC12C)OC(=O)C(=C)CC(CCN(C1=CC=CC=C1)S(=O)(=O)C(F)(F)F)C1=CC=CC=C1
null
(3aS,3bR,5aS,7S,9aS,9bS,11aS)-9a,11a-dimethyl-1-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl (4S)-2-methylidene-4-phenyl-6-(N-phenyltrifluoromethanesulfonamido)hexanoate
null
null
null
InChI=1S/C16H13BrO2/c1-2-16(18)13-6-8-15(9-7-13)19-11-12-4-3-5-14(17)10-12/h1,3-10,16,18H,11H2
AFSBKOXVEQRSNX-UHFFFAOYSA-N
OC(C#C)C1=CC=C(OCC2=CC(Br)=CC=C2)C=C1
C16H13BrO2
null
null
1-{4-[(3-bromophenyl)methoxy]phenyl}prop-2-yn-1-ol
null
null
null
InChI=1S/C18H22O4/c1-12(2)6-5-8-18(3)9-7-13-16(22-18)10-15(21-4)14(11-19)17(13)20/h6-7,9-11,20H,5,8H2,1-4H3
AFSCJRFSNPBJTE-UHFFFAOYSA-N
COC1=C(C=O)C(O)=C2C=CC(C)(CCC=C(C)C)OC2=C1
C18H22O4
null
null
5-hydroxy-7-methoxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromene-6-carbaldehyde
null
null
null
InChI=1S/C23H14F6N4O3/c1-35-17-11-15(32-33-20(17)16-8-9-18(36-16)23(27,28)29)12-5-2-3-7-14(12)31-21(34)19-13(22(24,25)26)6-4-10-30-19/h2-11H,1H3,(H,31,34)
AFSCZHCSVZEQHC-UHFFFAOYSA-N
COC1=C(N=NC(=C1)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC=C1)C1=CC=C(O1)C(F)(F)F
C23H14F6N4O3
null
null
N-(2-{5-methoxy-6-[5-(trifluoromethyl)furan-2-yl]pyridazin-3-yl}phenyl)-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C20H14ClF2N3/c1-2-17-19(14-10-7-12(22)11-15(14)21)20(26(25-17)13-8-9-13)24-18-6-4-3-5-16(18)23/h1,3-7,10-11,13,24H,8-9H2
AFSHBVOVKYKOPX-UHFFFAOYSA-N
FC1=CC(Cl)=C(C=C1)C1=C(NC2=C(F)C=CC=C2)N(N=C1C#C)C1CC1
C20H14ClF2N3
FC1=CC(Cl)=C(C=C1)C1=C(NC2=C(F)C=CC=C2)N(N=C1C#C)C1CC1
null
4-(2-chloro-4-fluorophenyl)-1-cyclopropyl-3-ethynyl-N-(2-fluorophenyl)-1H-pyrazol-5-amine
null
null
null
InChI=1S/C24H20F6N6O4S/c1-3-35-18(17-7-5-14(11-31-17)24(28,29)30)8-6-16(20(35)37)19-21(41(38,39)4-2)36-10-9-15(33-22(36)34-19)12-32-40-13-23(25,26)27/h5-12H,3-4,13H2,1-2H3
AFSHGRGQNSUBOY-UHFFFAOYSA-N
CCN1C(=O)C(=CC=C1C1=CC=C(C=N1)C(F)(F)F)C1=C(N2C=CC(C=NOCC(F)(F)F)=NC2=N1)[S](=O)(=O)CC
C24H20F6N6O4S
null
null
5-[3-(ethanesulfonyl)-7-{[(2,2,2-trifluoroethoxy)imino]methyl}imidazo[1,2-a]pyrimidin-2-yl]-1-ethyl-5'-(trifluoromethyl)-1,6-dihydro-[2,2'-bipyridin]-6-one
null
null
null
InChI=1S/C22H33N5O6S/c1-16(2)20(26-34(29,30)27(3)4)21(28)23-12-9-17-7-8-18(19(15-17)31-5)32-13-14-33-22-24-10-6-11-25-22/h6-8,10-11,15-16,20,26H,9,12-14H2,1-5H3,(H,23,28)
AFSJKWVKXDDSJR-UHFFFAOYSA-N
COC1=C(OCCOC2=NC=CC=N2)C=CC(CCNC(=O)C(N[S](=O)(=O)N(C)C)C(C)C)=C1
C22H33N5O6S
null
null
2-[(dimethylsulfamoyl)amino]-N-(2-{3-methoxy-4-[2-(pyrimidin-2-yloxy)ethoxy]phenyl}ethyl)-3-methylbutanamide
null
null
null
InChI=1S/C21H15N3.C12H8N2.2NO3.O.V/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3)4;;/h1-15H;1-8H;;;;/q;;2*-1;;+2
AFSLSDWSVGHZNE-UHFFFAOYSA-N
[O-][N](=O)=O.[O-][N](=O)=O.O=[V++]1234[N]5=CC=CC=C5C5=CC(=CC(C6=CC=CC=[N]16)=[N]25)C1=CC=CC=C1.C1=CC2=C(C5=C(C=CC=[N]35)C=C2)[N]4=C1
C33H23N7O7V
null
null
null
null
null
null
InChI=1S/C23H22N4O5/c1-5-27-22(28)20(21(18(12-25)26-27)32-23(29)31-13(2)3)19-15(11-24)7-6-14-8-9-16(30-4)10-17(14)19/h8-10,13H,5-7H2,1-4H3
AFSLUVRHDXCOAU-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(=O)OC(C)C)=C(C1=O)C1=C(CCC2=CC=C(OC)C=C12)C#N
C23H22N4O5
null
null
3-cyano-5-(2-cyano-7-methoxy-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C21H32N4O6.C2HF3O2/c1-13(2)11-16(20(30)23-10-8-19(28)29)25-21(31)17(24-18(27)7-9-22)12-14-3-5-15(26)6-4-14;3-2(4,5)1(6)7/h3-6,13,16-17,26H,7-12,22H2,1-2H3,(H,23,30)(H,24,27)(H,25,31)(H,28,29);(H,6,7)/t16-,17-;/m0./s1
AFSMBKGZEYUOAH-QJHJCNPRSA-N
OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CCN)C(=O)NCCC(O)=O
C23H33F3N4O8
null
null
3-[(2S)-2-[(2S)-2-(3-aminopropanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]propanoic acid; trifluoroacetic acid
null
null
null
InChI=1S/C18H17F4NOS/c1-11(2)25-13-5-3-4-12(6-13)15(19)7-14-16(20)8-23-9-17(14)24-10-18(21)22/h3-9,11,18H,10H2,1-2H3
AFSMSNLOKNGORK-UHFFFAOYSA-N
CC(C)SC1=CC=CC(=C1)C(F)=CC1=C(F)C=NC=C1OCC(F)F
C18H17F4NOS
null
null
3-(2,2-difluoroethoxy)-5-fluoro-4-{2-fluoro-2-[3-(propan-2-ylsulfanyl)phenyl]ethenyl}pyridine
null
null
null
InChI=1S/C26H27F3N10O2/c1-26(2,41)21(27)12-33-25(40)17-10-31-19(20-11-32-24-5-15(8-30)9-34-39(20)24)7-18(17)35-23-6-16-13-37(14-22(28)29)3-4-38(16)36-23/h5-7,9-11,21-22,41H,3-4,12-14H2,1-2H3,(H,33,40)(H,31,35,36)/t21-/m1/s1
AFSNEAFHWSJBGS-OAQYLSRUSA-N
CC(C)([C@@H](CNC(=O)C1=CN=C(C=C1NC2=NN3CCN(CC3=C2)CC(F)F)C4=CN=C5N4N=CC(=C5)C#N)F)O
C26H27F3N10O2
CC(C)(C(CNC(=O)C1=CN=C(C=C1NC2=NN3CCN(CC3=C2)CC(F)F)C4=CN=C5N4N=CC(=C5)C#N)F)O
6-(7-cyanoimidazo[1,2-b]pyridazin-3-yl)-4-[[5-(2,2-difluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
6-{7-cyanoimidazo[1,2-b]pyridazin-3-yl}-4-{[5-(2,2-difluoroethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]amino}-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
null
null
null
InChI=1S/C18H21ClN6.C2HF3O2/c1-2-25-7-3-4-13(11-25)23-16-9-12(8-15(19)24-16)14-10-22-18-17(14)20-5-6-21-18;3-2(4,5)1(6)7/h5-6,8-10,13H,2-4,7,11H2,1H3,(H,21,22)(H,23,24);(H,6,7)
AFSQSRMHZKMILB-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CCN1CCCC(C1)NC1=CC(=CC(Cl)=N1)C1=CNC2=NC=CN=C12
C20H22ClF3N6O2
null
null
6-chloro-N-(1-ethylpiperidin-3-yl)-4-{5H-pyrrolo[2,3-b]pyrazin-7-yl}pyridin-2-amine; trifluoroacetic acid
null
null
null
InChI=1S/C21H17F3N4O4S/c1-3-33(30,31)18-8-14(15-11-26-27(2)12-15)10-25-19(18)28-7-6-13-4-5-16(32-21(22,23)24)9-17(13)20(28)29/h4-12H,3H2,1-2H3
AFSVGZGQPRUPLO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CN(C)N=C1)N1C=CC2=CC=C(OC(F)(F)F)C=C2C1=O
C21H17F3N4O4S
null
null
2-[3-(ethanesulfonyl)-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-7-(trifluoromethoxy)-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C21H15ClFN3O3/c22-21-24-10-12(29-21)11-26-17-6-3-9-25(17)19(27)18(20(26)28)15-7-8-16(23)14-5-2-1-4-13(14)15/h1-2,4-5,7-8,10H,3,6,9,11H2
AFSVSVYJDRLADQ-UHFFFAOYSA-N
FC1=CC=C([C-]2C(=O)N3CCCC3=[N+](CC3=CN=C(Cl)O3)C2=O)C2=C1C=CC=C2
C21H15ClFN3O3
null
null
1-[(2-chloro-1,3-oxazol-5-yl)methyl]-3-(4-fluoronaphthalen-1-yl)-2,4-dioxo-2H,3H,4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C28H35N5O6/c1-4-5-6-14-38-26-16-22(10-11-24(26)36-2)33-13-7-12-32(28(33)35)19-21-9-8-20(15-25(21)37-3)17-29-27(34)23-18-30-39-31-23/h8-11,15-16,18H,4-7,12-14,17,19H2,1-3H3,(H,29,34)
AFSWYWVLTZLHER-UHFFFAOYSA-N
CCCCCOC1=C(OC)C=CC(=C1)N1CCCN(CC2=C(OC)C=C(CNC(=O)C3=NON=C3)C=C2)C1=O
C28H35N5O6
null
null
N-{[3-methoxy-4-({3-[4-methoxy-3-(pentyloxy)phenyl]-2-oxo-1,3-diazinan-1-yl}methyl)phenyl]methyl}-1,2,5-oxadiazole-3-carboxamide
null
null
null
InChI=1S/C24H26N4O2S2/c29-23-27(21(13-17-31-23)25-19-9-3-1-4-10-19)15-7-8-16-28-22(14-18-32-24(28)30)26-20-11-5-2-6-12-20/h1-6,9-12H,7-8,13-18H2
AFSXBYAANKFAFQ-UHFFFAOYSA-N
O=C1SCCC(=NC2=CC=CC=C2)N1CCCCN1C(=O)SCCC1=NC1=CC=CC=C1
C24H26N4O2S2
null
null
3-{4-[2-oxo-4-(phenylimino)-1,3-thiazinan-3-yl]butyl}-4-(phenylimino)-1,3-thiazinan-2-one
null
null
null
InChI=1S/C33H36F3NO/c1-22-9-5-13-28(31(22)35)29-14-7-11-25(32(29)36)21-37(20-24-10-6-12-26(34)18-24)16-8-15-30-23(2)17-27(38)19-33(30,3)4/h5-7,9-14,17-18,30H,8,15-16,19-21H2,1-4H3/t30-/m0/s1
AFSXXSNYOXZLEX-PMERELPUSA-N
CC1=CC(=O)CC(C)(C)[C@H]1CCCN(CC1=CC(F)=CC=C1)CC1=CC=CC(=C1F)C1=C(F)C(C)=CC=C1
C33H36F3NO
null
null
(4R)-4-{3-[({2,2'-difluoro-3'-methyl-[1,1'-biphenyl]-3-yl}methyl)[(3-fluorophenyl)methyl]amino]propyl}-3,5,5-trimethylcyclohex-2-en-1-one
null
null
null
InChI=1S/C18H26N2O2.2BrH/c1-15(13-21)11-19-7-3-17(4-8-19)18-5-9-20(10-6-18)12-16(2)14-22;;/h3-10,15-16,21-22H,11-14H2,1-2H3;2*1H/q+2;;/p-2
AFSYUYANELURIS-UHFFFAOYSA-L
[Br-].[Br-].CC(CO)C[N+]1=CC=C(C=C1)C1=CC=[N+](CC(C)CO)C=C1
C18H26Br2N2O2
null
null
1,1'-bis(3-hydroxy-2-methylpropyl)-[4,4'-bipyridine]-1,1'-diium dibromide
null
null
null
InChI=1S/C20H16FNO5/c1-26-17-8-9-18(14-5-3-2-4-13(14)17)27-11-19(23)22-16-10-12(21)6-7-15(16)20(24)25/h2-10H,11H2,1H3,(H,22,23)(H,24,25)
AFTBBRCAXUZKGM-UHFFFAOYSA-N
COC1=CC=C(OCC(=O)NC2=C(C=CC(F)=C2)C(O)=O)C2=C1C=CC=C2
C20H16FNO5
null
null
4-fluoro-2-{2-[(4-methoxynaphthalen-1-yl)oxy]acetamido}benzoic acid
null
null
null
InChI=1S/C41H64N16O11/c1-21(52-31(60)19-50-35(63)28(17-24-18-47-20-51-24)54-34(62)26(42)6-3-13-48-40(43)44)33(61)53-27(7-4-14-49-41(45)46)36(64)55-29(16-23-9-11-25(59)12-10-23)38(66)57-15-5-8-30(57)37(65)56-32(22(2)58)39(67)68/h9-12,18,20-22,26-30,32,58-59H,3-8,13-17,19,42H2,1-2H3,(H,47,51)(H,50,63)(H,52,60)(H,53,61)(H...
AFTBMDHXFQPQTD-YONZJJOFSA-N
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O
C41H64N16O11
null
null
(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}propanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanoic acid
null
null
null
InChI=1S/C21H20N2O3/c1-23(20(15-25-2)21(24)26-3)19-11-7-10-17(13-19)18(14-22)12-16-8-5-4-6-9-16/h4-13,15H,1-3H3/b18-12-,20-15+
AFTFWGPAZUFSMU-WLWNGSLZSA-N
CO\C=C(\N(C)C1=CC=CC(=C1)C(=C/C1=CC=CC=C1)\C#N)C(=O)OC
C21H20N2O3
null
null
methyl (2E)-2-({3-[(1E)-1-cyano-2-phenyleth-1-en-1-yl]phenyl}(methyl)amino)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C28H28O4Si/c1-29-21-13-5-9-17-25(21)33(26-18-10-6-14-22(26)30-2,27-19-11-7-15-23(27)31-3)28-20-12-8-16-24(28)32-4/h5-20H,1-4H3
AFTHKMWLZQRHFB-UHFFFAOYSA-N
COC1=CC=CC=C1[Si](C2=CC=CC=C2OC)(C3=CC=CC=C3OC)C4=CC=CC=C4OC
C28H28O4Si
COC1=CC=CC=C1[Si](C2=CC=CC=C2OC)(C3=CC=CC=C3OC)C4=CC=CC=C4OC
tetrakis(2-methoxyphenyl)silane
tetrakis(2-methoxyphenyl)silane
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0003998","CHEMONTID:0003194","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000138",...
{"de":1,"wo":1}
null
InChI=1S/C16H26N10O6S2/c17-3-4-25-5-6-26(9-13(25)28)11-1-2-12(34(31,32)20-8-10(27)7-18)15(33(19,29)30)14(11)16-21-23-24-22-16/h1-2,10,20,27H,3-9,17-18H2,(H2,19,29,30)(H,21,22,23,24)/t10-/m1/s1
AFTHORGZJFQNNK-SNVBAGLBSA-N
C1CN(C(=O)CN1C2=C(C(=C(C=C2)S(=O)(=O)NC[C@@H](CN)O)S(=O)(=O)N)C3=NNN=N3)CCN
C16H26N10O6S2
C1CN(C(=O)CN1C2=C(C(=C(C=C2)S(=O)(=O)NCC(CN)O)S(=O)(=O)N)C3=NNN=N3)CCN
4-[4-(2-aminoethyl)-3-oxopiperazin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
N1-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(2-aminoethyl)-3-oxopiperazin-1-yl]-3-(1H-1,2,3,4-tetrazol-5-yl)benzene-1,2-disulfonamide
null
null
null
InChI=1S/C26H28N6O3S/c1-7-9-18-10-8-11-21(32-26(33)30(4)28-29-32)20(18)16-35-23-13-12-19(14-24(23)34-5)31-22(17(2)3)15-27-25(31)36-6/h8,10-15,17H,16H2,1-6H3
AFTIGRVQZFVVRT-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=CC(=C1)N1C(SC)=NC=C1C(C)C
C26H28N6O3S
null
null
1-[2-({2-methoxy-4-[2-(methylsulfanyl)-5-(propan-2-yl)-1H-imidazol-1-yl]phenoxy}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/C11H15N.ClH/c1-8-7-10-5-3-4-6-11(10)9(2)12-8;/h3-6,8-9,12H,7H2,1-2H3;1H/t8-,9+;/m0./s1
AFTKIQWAFGHJRT-OULXEKPRSA-N
Cl.C[C@H]1CC2=CC=CC=C2[C@@H](C)N1
C11H16ClN
null
null
(1R,3S)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
null
null
null
InChI=1S/C43H50N3.HI/c1-6-45-36-28-26-32-20-14-16-22-34(32)40(36)42(2,3)38(45)24-12-8-7-9-13-25-39-43(4,5)41-35-23-17-15-21-33(35)27-29-37(41)46(39)31-19-11-10-18-30-44;/h7-9,12-17,20-29H,6,10-11,18-19,30-31,44H2,1-5H3;1H/q+1;/p-1
AFTLOYPWFYMIDS-UHFFFAOYSA-M
[I-].CCN1C2=C(C3=CC=CC=C3C=C2)C(C)(C)C1=CC=CC=CC=CC1=[N+](CCCCCCN)C2=C(C3=CC=CC=C3C=C2)C1(C)C
C43H50IN3
null
null
3-(6-aminohexyl)-2-(7-{3-ethyl-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene}hepta-1,3,5-trien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium iodide
null
null
null
InChI=1S/C48H33N3/c1-48(2)41-27-35(34-20-19-30-12-9-10-17-33(30)26-34)21-23-37(41)38-24-22-36(28-42(38)48)47-50-29-40-45-39(18-11-25-49-45)43(31-13-5-3-6-14-31)44(46(40)51-47)32-15-7-4-8-16-32/h3-29H,1-2H3
AFTMVIIEVGGYQK-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)C1=NC2=C(C3=CC=CC=C3)C(C3=CC=CC=C3)=C3C=CC=NC3=C2C=N1)C1=CC2=C(C=CC=C2)C=C1
C48H33N3
null
null
8-[9,9-dimethyl-7-(naphthalen-2-yl)-9H-fluoren-2-yl]-5,6-diphenylpyrido[2,3-f]quinazoline
null
null
null
InChI=1S/C18H20ClF2NO2S/c1-3-8-25-16-11-22-10-15(19)17(16)18(20,21)9-13-4-6-14(7-5-13)24-12-23-2/h4-7,10-11H,3,8-9,12H2,1-2H3
AFTNUIURLJELSN-UHFFFAOYSA-N
CCCSC1=CN=CC(Cl)=C1C(F)(F)CC1=CC=C(OCOC)C=C1
C18H20ClF2NO2S
null
null
3-chloro-4-{1,1-difluoro-2-[4-(methoxymethoxy)phenyl]ethyl}-5-(propylsulfanyl)pyridine
null
null
null
InChI=1S/C21H20F4N6O4/c1-30-21(32)31(29-28-30)15-5-3-4-12(11-6-7-11)14(15)10-34-16-9-8-13(19(26-16)33-2)17(18(22)23)27-35-20(24)25/h3-5,8-9,11,18,20H,6-7,10H2,1-2H3
AFTPIWMRSRRESF-UHFFFAOYSA-N
COC1=NC(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=CC=C1C(=NOC(F)F)C(F)F
C21H20F4N6O4
null
null
1-(3-cyclopropyl-2-{[(5-{1-[(difluoromethoxy)imino]-2,2-difluoroethyl}-6-methoxypyridin-2-yl)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H25N3O/c21-20(24)18-6-8-19(9-7-18)22-14-16-10-12-23(13-11-16)15-17-4-2-1-3-5-17/h1-9,16,22H,10-15H2,(H2,21,24)
AFTRNDLPDKSWDN-UHFFFAOYSA-N
NC(=O)C1=CC=C(NCC2CCN(CC3=CC=CC=C3)CC2)C=C1
C20H25N3O
C1CN(CCC1CNC2=CC=C(C=C2)C(=O)N)CC3=CC=CC=C3
4-[(1-benzylpiperidin-4-yl)methylamino]benzamide
4-{[(1-benzylpiperidin-4-yl)methyl]amino}benzamide
{"alternativeParents":["CHEMONTID:0001917","CHEMONTID:0000178","CHEMONTID:0000185","CHEMONTID:0003924","CHEMONTID:0002673","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0002239","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:000415...
{"ep":1,"us":1}
null
InChI=1S/C27H23N3O3/c1-18-10-22(31)12-26-24(18)14-25-19(11-23(32)13-27(25)33-26)15-30(16-20-6-2-4-8-28-20)17-21-7-3-5-9-29-21/h2-14,31H,15-17H2,1H3
AFTUCNWGUKTOGQ-UHFFFAOYSA-N
CC1=C2C=C3C(CN(CC4=CC=CC=N4)CC4=CC=CC=N4)=CC(=O)C=C3OC2=CC(O)=C1
C27H23N3O3
null
null
1-({bis[(pyridin-2-yl)methyl]amino}methyl)-6-hydroxy-8-methyl-3H-xanthen-3-one
null
null
null
InChI=1S/C19H22O3/c1-18(2)5-4-6-19(3)13-9-15-11(8-17(21)22-15)7-12(13)14(20)10-16(18)19/h7-8,10,13,15H,4-6,9H2,1-3H3/t13-,15-,19+/m1/s1
AFTXRNOKJDJBAP-MUKKUYKPSA-N
[H][C@@]12C[C@]3([H])C(=CC1=CC(=O)O2)C(=O)C=C1C(C)(C)CCC[C@@]31C
C19H22O3
null
null
(10aR,11aS,11bS)-4,4,11b-trimethyl-1H,2H,3H,4H,6H,9H,10aH,11H,11aH,11bH-phenanthro[3,2-b]furan-6,9-dione
null
null
null
InChI=1S/C53H31N5/c1-2-15-33(16-3-1)51-54-52(40-30-31-47-48-36(21-11-22-37(40)48)39-24-12-23-38-35-19-6-8-26-44(35)58(47)50(38)39)56-53(55-51)42-25-13-29-46-49(42)41-20-7-9-27-45(41)57(46)43-28-10-17-32-14-4-5-18-34(32)43/h1-31H
AFTZRVDBIWROAP-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=C2N3C4=CC=CC=C4C4=C3C(=CC=C4)C3=CC=CC1=C23)C1=C2C(=CC=C1)N(C1=CC=CC=C21)C1=CC=CC2=C1C=CC=C2
C53H31N5
null
null
18-{4-[9-(naphthalen-1-yl)-9H-carbazol-4-yl]-6-phenyl-1,3,5-triazin-2-yl}-1-azahexacyclo[10.9.1.1¹³,¹⁷.0²,⁷.0⁸,²².0²¹,²³]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
null
null
null
InChI=1S/C45H26N8/c1-45(2)32-13-7-9-15-35(32)52(27-10-4-3-5-11-27)37-20-31-28-12-6-8-14-34(28)53(36(31)21-33(37)45)38-24-48-43-44(49-38)51-42-30-19-17-26(23-47)39-25(22-46)16-18-29(40(30)39)41(42)50-43/h3-21,24H,1-2H3
AFUBAGGYCOKCIW-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2N(C2=CC=CC=C2)C2=C1C=C1N(C3=CC=CC=C3C1=C2)C1=CN=C2N=C3C4=CC=C(C#N)C5=C(C=CC(C3=NC2=N1)=C45)C#N
C45H26N8
null
null
6-{13,13-dimethyl-5-phenyl-5H,11H,13H-quinolino[3,2-b]carbazol-11-yl}-3,5,8,10-tetraazapentacyclo[10.7.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene-15,17-dicarbonitrile
null
null
null
InChI=1S/C16H10N4O6/c1-25-13(23)15(7-17)16(8-18,14(24)26-2)20(15)19-11(21)9-5-3-4-6-10(9)12(19)22/h3-6H,1-2H3/t15-,16+,20?
AFUDJAVXPNGZBQ-NYTJIUQPSA-N
COC(=O)[C@@]1(C#N)N(N2C(=O)C3=CC=CC=C3C2=O)[C@@]1(C#N)C(=O)OC
C16H10N4O6
COC(=O)C1(C#N)N(N2C(=O)C3=CC=CC=C3C2=O)C1(C#N)C(=O)OC
null
2,3-dimethyl (2R,3S)-2,3-dicyano-1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)aziridine-2,3-dicarboxylate
null
null
null
InChI=1S/C12H22O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1
AFULSFOTVQHZDG-YJOKQAJESA-N
C[C@@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)[C@@H](O)[C@H](O)[C@@H]1O
C12H22O10
null
null
(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
null
null
null
InChI=1S/C10H15F3N4OS/c1-14-19(2)7-3-5-17(6-4-7)9-15-8(18-16-9)10(11,12)13/h7H,3-6H2,1-2H3
AFUMKHJWLMSJNQ-UHFFFAOYSA-N
CN=[S](C)C1CCN(CC1)C1=NOC(=N1)C(F)(F)F
C10H15F3N4OS
null
null
N,S-dimethyl-S-{1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl}-λ⁴-sulfanimine
null
null
null
InChI=1S/C12H14O2/c1-3-10-8-6-5-7-9-11(10)12(13)14-4-2/h3,5-9,11H,1,4H2,2H3
AFUMNSSXHCDIHN-UHFFFAOYSA-N
CCOC(=O)C1C=CC=CC=C1C=C
C12H14O2
null
null
ethyl 2-ethenylcyclohepta-2,4,6-triene-1-carboxylate
null
null
null
InChI=1S/C13H21O4P/c1-4-16-18(15,17-5-2)10-13(14)12-8-6-7-11(3)9-12/h6-9,13-14H,4-5,10H2,1-3H3/t13-/m0/s1
AFUMYDGMFIFWAQ-ZDUSSCGKSA-N
CCO[P](=O)(C[C@H](O)C1=CC(C)=CC=C1)OCC
C13H21O4P
CCOP(=O)(CC(O)C1=CC(C)=CC=C1)OCC
null
diethyl [(2R)-2-hydroxy-2-(3-methylphenyl)ethyl]phosphonate
null
null
null
InChI=1S/C23H24FN3O3S/c1-2-21(17-5-3-6-18(24)13-17)31(29,30)26-19-8-9-20-16(14-19)7-10-22(28)27(20)23(15-25)11-4-12-23/h3,5-6,8-9,13-14,21,26H,2,4,7,10-12H2,1H3
AFUMZXMXVLCXJA-UHFFFAOYSA-N
CCC(C1=CC(F)=CC=C1)[S](=O)(=O)NC1=CC=C2N(C(=O)CCC2=C1)C1(CCC1)C#N
C23H24FN3O3S
null
null
N-[1-(1-cyanocyclobutyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-1-(3-fluorophenyl)propane-1-sulfonamide
null
null
null
InChI=1S/C19H18F2IN5O2/c1-11(25-19(28)13-5-3-4-6-14(13)22)7-15-16(29-2)8-12(9-23-15)27-10-24-18(26-27)17(20)21/h3-6,8-11,17H,7H2,1-2H3,(H,25,28)
AFUNBTDGJQAAMU-UHFFFAOYSA-N
COC1=CC(=CN=C1CC(C)NC(=O)C1=C(I)C=CC=C1)N1C=NC(=N1)C(F)F
C19H18F2IN5O2
null
null
N-(1-{5-[3-(difluoromethyl)-1H-1,2,4-triazol-1-yl]-3-methoxypyridin-2-yl}propan-2-yl)-2-iodobenzamide
null
null
null
InChI=1S/C23H22ClFN2O5/c1-30-23(29)19-9-15(12-27-22(19)24)20(11-26)18(14-4-2-5-16(25)8-14)10-21(28)32-13-17-6-3-7-31-17/h2,4-5,8-9,12,17-18,20H,3,6-7,10,13H2,1H3/t17?,18-,20+/m1/s1
AFUPUZMSEANNTJ-FBBSYZJKSA-N
COC(=O)C1=CC(=CN=C1Cl)[C@H](C#N)[C@H](CC(=O)OCC1CCCO1)C1=CC(F)=CC=C1
C23H22ClFN2O5
null
null
methyl 2-chloro-5-[(1R,2S)-1-cyano-2-(3-fluorophenyl)-4-oxo-4-[(oxolan-2-yl)methoxy]butyl]pyridine-3-carboxylate
null
null
null
InChI=1S/C40H70N12O15/c1-9-18(4)30(43)38(65)44-15-28(57)46-19(5)33(60)47-20(6)34(61)51-32(22(8)54)40(67)50-25(14-17(2)3)37(64)49-23(10-12-26(41)55)35(62)48-24(11-13-27(42)56)36(63)52-31(21(7)53)39(66)45-16-29(58)59/h17-25,30-32,53-54H,9-16,43H2,1-8H3,(H2,41,55)(H2,42,56)(H,44,65)(H,45,66)(H,46,57)(H,47,60)(H,48,62)(H,4...
AFUSCNGXOOPPQW-WSMQBRNGSA-N
CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(O)=O
C40H70N12O15
null
null
2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-amino-3-methylpentanamido]acetamido}propanamido]propanamido]-3-hydroxybutanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]acetic acid
null
null
null
InChI=1S/C35H20N4S2/c1-4-13-28-25(11-1)32-29(17-16-24-23-10-2-5-14-30(23)40-33(24)32)39(28)35-36-19-18-26(38-35)21-8-7-9-22(20-21)34-37-27-12-3-6-15-31(27)41-34/h1-20H
AFUZIOAZGYSMFA-UHFFFAOYSA-N
S1C2=CC=CC=C2N=C1C1=CC=CC(=C1)C1=NC(=NC=C1)N1C2=CC=CC=C2C2=C1C=CC1=C2SC2=CC=CC=C12
C35H20N4S2
C1=CC=C2C(=C1)C3=C(N2C4=NC=CC(=N4)C5=CC(=CC=C5)C6=NC7=CC=CC=C7S6)C=CC8=C3SC9=CC=CC=C89
5-[4-[3-(1,3-benzothiazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
9-{4-[3-(1,3-benzothiazol-2-yl)phenyl]pyrimidin-2-yl}-20-thia-9-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
null
{"us":1}
null
InChI=1S/C23H19Cl2NO3/c24-15-6-3-5-14(11-15)18(13-26)17(16-7-1-2-8-19(16)25)12-22(29)23-20(27)9-4-10-21(23)28/h1-3,5-8,11,17-18,27H,4,9-10,12H2/t17-,18-/m1/s1
AFVASDGSTGHQOO-QZTJIDSGSA-N
OC1=C(C(=O)C[C@@H]([C@H](C#N)C2=CC(Cl)=CC=C2)C2=C(Cl)C=CC=C2)C(=O)CCC1
C23H19Cl2NO3
null
null
(2S,3S)-3-(2-chlorophenyl)-2-(3-chlorophenyl)-5-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-5-oxopentanenitrile
null
null
null
InChI=1S/C110H105IN26.Cu/c1-7-13-19-25-70-31-44-77(45-32-70)132-64-97(120-126-132)84-58-91-92(59-85(84)98-65-133(127-121-98)78-46-33-71(34-47-78)26-20-14-8-2)107-115-105(91)113-103-83-56-43-76(111)57-90(83)104(112-103)114-106-93-60-86(99-66-134(128-122-99)79-48-35-72(36-49-79)27-21-15-9-3)87(100-67-135(129-123-100)80-5...
AFVDLUWRTIMKJS-UHFFFAOYSA-N
CCCCCC1=CC=C(C=C1)N1C=C(N=N1)C1=C(C=C2C(=C1)C1=NC3=[N]4C(=NC5=C6C=CC(I)=CC6=C6N=C7C8=CC(C9=CN(N=N9)C9=CC=C(CCCCC)C=C9)=C(C=C8C8=[N]7[Cu++]4([N-]1C2=N8)[N-]56)C1=CN(N=N1)C1=CC=C(CCCCC)C=C1)C1=CC(C2=CN(N=N2)C2=CC=C(CCCCC)C=C2)=C(C=C31)C1=CN(N=N1)C1=CC=C(CCCCC)C=C1)C1=CN(N=N1)C1=CC=C(CCCCC)C=C1
C110H105CuIN26
null
null
null
null
null
null
InChI=1S/C24H21F3IN3O6/c1-12-5-6-29-13(7-12)11-36-22(34)24(2,3)37-21(33)14-8-17(15(25)9-16(14)28)31-19(32)10-18(20(26)27)30(4)23(31)35/h5-10,20H,11H2,1-4H3
AFVDUDHMEXUFGA-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)F)C1=CC(C(=O)OC(C)(C)C(=O)OCC2=CC(C)=CC=N2)=C(I)C=C1F
C24H21F3IN3O6
null
null
(4-methylpyridin-2-yl)methyl 2-{5-[4-(difluoromethyl)-3-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-4-fluoro-2-iodobenzoyloxy}-2-methylpropanoate
null
null
null
InChI=1S/C11H12O/c1-11(2)7-8-5-3-4-6-9(8)10(11)12/h3-6H,7H2,1-2H3/i1+1,2+1D3
AFVDWGITABCILM-VSWZHRNNSA-N
[2H][13C]([2H])([2H])C1(CC2=CC=CC=C2C1=O)[13CH3]
C11H12O
CC1(CC2=CC=CC=C2C1=O)C
2-(113C)methyl-2-(trideuterio(113C)methyl)-3H-inden-1-one
2-(¹³C)methyl-2-(¹³C,²H₃)methyl-2,3-dihydro-1H-inden-1-one
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001151","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0001151","substituents":["Indanone","Aryl alkyl ketone","Aryl ketone"...
null
null
InChI=1S/C22H17F5N6O2/c1-32-11-15(19(31-32)20(23)24)21(34)29-16-6-4-3-5-13(16)14-8-7-12(9-17(14)35-2)33-28-10-18(30-33)22(25,26)27/h3-11,20H,1-2H3,(H,29,34)
AFVGPXWODYVRIW-UHFFFAOYSA-N
COC1=C(C=CC(=C1)N1N=CC(=N1)C(F)(F)F)C1=C(NC(=O)C2=CN(C)N=C2C(F)F)C=CC=C1
C22H17F5N6O2
null
null
3-(difluoromethyl)-N-{2'-methoxy-4'-[4-(trifluoromethyl)-2H-1,2,3-triazol-2-yl]-[1,1'-biphenyl]-2-yl}-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H5F11N2O3S/c1-2-7-3-8(4-10(14(7)23)19(26,27)28)17-9(6-33(32-17)37(35,36)20(29,30)31)18(34)13-11(21)5-12(22)15(24)16(13)25/h1,3-6H
AFVHSEPSOOQQIX-UHFFFAOYSA-N
FC1=CC(F)=C(F)C(F)=C1C(=O)C1=CN(N=C1C1=CC(=C(F)C(=C1)C#C)C(F)(F)F)[S](=O)(=O)C(F)(F)F
C20H5F11N2O3S
FC1=CC(F)=C(F)C(F)=C1C(=O)C1=CN(N=C1C1=CC(=C(F)C(=C1)C#C)C(F)(F)F)S(=O)(=O)C(F)(F)F
null
3-[3-ethynyl-4-fluoro-5-(trifluoromethyl)phenyl]-4-(2,3,4,6-tetrafluorobenzoyl)-1-trifluoromethanesulfonyl-1H-pyrazole
null
null
null
InChI=1S/C12H12FN5O3/c1-2-12(13)8(20)7(4-19)21-10(12)18-5-16-6-3-15-11(14)17-9(6)18/h1,3,5,7-8,10,19-20H,4H2,(H2,14,15,17)/t7-,8-,10-,12-/m1/s1/i4D2
AFVINLSIUAQIBZ-RVOUQMNUSA-N
[2H]C([2H])(O)[C@H]1O[C@@H](N2C=NC3=CN=C(N)N=C23)[C@@](F)(C#C)[C@@H]1O
C12H12FN5O3
null
null
(2R,3R,4R,5R)-5-(2-amino-9H-purin-9-yl)-4-ethynyl-4-fluoro-2-[hydroxy(²H₂)methyl]oxolan-3-ol
null
null
null
InChI=1S/C7H12O3/c1-5-7(2,3)4-9-6(8)10-5/h5H,4H2,1-3H3
AFVIOTTWIDXSDJ-UHFFFAOYSA-N
CC1C(COC(=O)O1)(C)C
C7H12O3
CC1C(COC(=O)O1)(C)C
4,5,5-trimethyl-1,3-dioxan-2-one
4,5,5-trimethyl-1,3-dioxan-2-one
{"alternativeParents":["CHEMONTID:0001611","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001314","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclass":"CHEMONTID:0001314","substituents":["...
{"cn":1,"ep":1,"jp":4,"us":2}
null
InChI=1S/C17H15ClN6/c1-10(2)24-9-20-14-15(22-17(18)23-16(14)24)21-12-7-3-5-11-6-4-8-19-13(11)12/h3-10H,1-2H3,(H,21,22,23)
AFVKTLVNZTUUJV-UHFFFAOYSA-N
CC(C)N1C=NC2=C(NC3=CC=CC4=C3N=CC=C4)N=C(Cl)N=C12
C17H15ClN6
null
null
N-[2-chloro-9-(propan-2-yl)-9H-purin-6-yl]quinolin-8-amine
null
null
null
InChI=1S/C26H28Cl4O4/c1-4-5-19(31)14-22(17(2)3)18-6-8-20(9-7-18)33-12-13-34-26-23(27)15-21(16-24(26)28)32-11-10-25(29)30/h6-10,14-17H,4-5,11-13H2,1-3H3/b22-14+
AFVMATIGLGPKFC-HYARGMPZSA-N
CCCC(=O)\C=C(/C(C)C)C1=CC=C(OCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1
C26H28Cl4O4
CCCC(=O)C=C(C(C)C)C1=CC=C(OCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1
null
(5E)-6-[4-(2-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}ethoxy)phenyl]-7-methyloct-5-en-4-one
null
null
null
InChI=1S/C25H23ClFN3O4/c1-3-9-34-25(32)24(15(2)31)23(30-33)12-20(16-5-4-6-19(26)11-16)21(14-29)17-7-8-22(27)18(10-17)13-28/h4-8,10-11,20-21,24,33H,3,9,12H2,1-2H3
AFVOCDJQCBAMCE-UHFFFAOYSA-N
CCCOC(=O)C(C(C)=O)C(CC(C(C#N)C1=CC(C#N)=C(F)C=C1)C1=CC(Cl)=CC=C1)=NO
C25H23ClFN3O4
null
null
propyl 2-acetyl-5-(3-chlorophenyl)-6-cyano-6-(3-cyano-4-fluorophenyl)-3-(N-hydroxyimino)hexanoate
null
null
null
InChI=1S/C18H15F3N2O5/c1-9(19)18(17(25)22-15-8-27-7-13(15)16(24)26-2)6-14(23-28-18)10-3-11(20)5-12(21)4-10/h3-5H,1,6-8H2,2H3,(H,22,25)
AFVQZURNISPACO-UHFFFAOYSA-N
COC(=O)C1=C(COC1)NC(=O)C1(CC(=NO1)C1=CC(F)=CC(F)=C1)C(F)=C
C18H15F3N2O5
null
null
methyl 4-[3-(3,5-difluorophenyl)-5-(1-fluoroethenyl)-4,5-dihydro-1,2-oxazole-5-amido]-2,5-dihydrofuran-3-carboxylate
null
null
null
InChI=1S/C25H31FN4O3/c26-20-7-1-4-17(11-20)10-18-6-3-9-30(15-18)24(32)22-13-27-14-23(22)29-25(33)28-21-8-2-5-19(12-21)16-31/h1-2,4-5,7-8,11-12,18,22-23,27,31H,3,6,9-10,13-16H2,(H2,28,29,33)
AFVSCXLGAJYGHM-UHFFFAOYSA-N
OCC1=CC=CC(NC(=O)NC2CNCC2C(=O)N2CCCC(CC3=CC(F)=CC=C3)C2)=C1
C25H31FN4O3
null
null
3-(4-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}pyrrolidin-3-yl)-1-[3-(hydroxymethyl)phenyl]urea
null
null
null
InChI=1S/C24H33NO2.ClH/c1-3-4-5-9-12-24(26)22-13-15-23(16-14-22)27-18-17-25-20(2)19-21-10-7-6-8-11-21;/h6-8,10-11,13-16,20,25H,3-5,9,12,17-19H2,1-2H3;1H
AFVXASBEJSOGLB-UHFFFAOYSA-N
Cl.CCCCCCC(=O)C1=CC=C(OCCNC(C)CC2=CC=CC=C2)C=C1
C24H34ClNO2
null
null
1-(4-{2-[(1-phenylpropan-2-yl)amino]ethoxy}phenyl)heptan-1-one hydrochloride
null
null
null
InChI=1S/C24H33N5O/c1-6-8-9-18(16-10-11-16)29-19-14-15-25-22(23(19)26-20(29)7-2)17-12-13-21(28(3)4)27-24(17)30-5/h12-16,18H,6-11H2,1-5H3
AFVXAZNEZWKLKE-UHFFFAOYSA-N
CCCCC(C1CC1)N1C(CC)=NC2=C(N=CC=C12)C1=C(OC)N=C(C=C1)N(C)C
C24H33N5O
null
null
5-[1-(1-cyclopropylpentyl)-2-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-6-methoxy-N,N-dimethylpyridin-2-amine
null
null
null
InChI=1S/C20H16ClF2N5O3/c1-27-20(29)28(26-25-27)19-14(15(22)5-6-16(19)23)10-31-18-7-11(9-24-18)13-4-3-12(21)8-17(13)30-2/h3-9,24H,10H2,1-2H3
AFVYOZSATQHNOU-UHFFFAOYSA-N
COC1=C(C=CC(Cl)=C1)C1=CNC(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2F)=C1
C20H16ClF2N5O3
null
null
1-[2-({[4-(4-chloro-2-methoxyphenyl)-1H-pyrrol-2-yl]oxy}methyl)-3,6-difluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H10BrF7N6O6S2/c1-2-38(33,34)12-10(28-13-26-5-8(18)6-30(12)13)29-4-3-9-11(27-7-31(9)14(29)32)37-39(35,36)17(24,25)15(19,20)16(21,22)23/h3-7H,2H2,1H3
AFWHVPDUFIWZPN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(Br)=CN12)N1C=CC2=C(O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)N=CN2C1=O
C17H10BrF7N6O6S2
null
null
6-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-5-oxo-5H,6H-imidazo[1,5-c]pyrimidin-1-yl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
null
null
null
InChI=1S/C28H58N2O12/c1-28(2,3)42-27(31)30(4)6-8-33-10-12-35-14-16-37-18-20-39-22-24-41-26-25-40-23-21-38-19-17-36-15-13-34-11-9-32-7-5-29/h5-26,29H2,1-4H3
AFWKBHWLFDSBAN-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN
C28H58N2O12
CC(C)(C)OC(=O)N(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
tert-butyl N-(32-amino-3,6,9,12,15,18,21,24,27,30-decaoxadotriacontan-1-yl)-N-methylcarbamate
null
null
null
InChI=1S/C24H25F2N5O4S/c1-4-29-36(33,34)21-11-16(15-6-5-7-17(10-15)30(2)3)13-27-22(21)31-14-28-20-12-18(35-24(25)26)8-9-19(20)23(31)32/h5-13,24,28-29H,4,14H2,1-3H3
AFWKZPUGTVKAHY-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(=CC=C1)N(C)C)N1CNC2=CC(OC(F)F)=CC=C2C1=O
C24H25F2N5O4S
null
null
2-[7-(difluoromethoxy)-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-5-[3-(dimethylamino)phenyl]-N-ethylpyridine-3-sulfonamide
null
null
null
InChI=1S/C56H37N/c1-2-15-43(16-3-1)55-52-22-10-8-20-50(52)51-21-9-11-23-53(51)56(55)57(46-35-31-41(32-36-46)48-24-12-17-39-13-4-6-18-47(39)48)45-33-29-38(30-34-45)44-28-27-42-26-25-40-14-5-7-19-49(40)54(42)37-44/h1-37H
AFWQAQWLMYQWMK-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3C4=CC=CC=C42)N(C5=CC=C(C=C5)C6=CC7=C(C=CC8=CC=CC=C87)C=C6)C9=CC=C(C=C9)C1=CC=CC2=CC=CC=C21
C56H37N
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3C4=CC=CC=C42)N(C5=CC=C(C=C5)C6=CC7=C(C=CC8=CC=CC=C87)C=C6)C9=CC=C(C=C9)C1=CC=CC2=CC=CC=C21
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-10-phenylphenanthren-9-amine
N-[4-(naphthalen-1-yl)phenyl]-N-[4-(phenanthren-3-yl)phenyl]-10-phenylphenanthren-9-amine
null
null
null
InChI=1S/C19H14F4N2/c1-12-11-24-18(14-5-7-16(20)8-6-14)25-17(12)10-13-3-2-4-15(9-13)19(21,22)23/h2-9,11H,10H2,1H3
AFWSHELCTXQWSG-UHFFFAOYSA-N
CC1=CN=C(N=C1CC1=CC(=CC=C1)C(F)(F)F)C1=CC=C(F)C=C1
C19H14F4N2
CC1=CN=C(N=C1CC1=CC(=CC=C1)C(F)(F)F)C1=CC=C(F)C=C1
null
2-(4-fluorophenyl)-5-methyl-4-{[3-(trifluoromethyl)phenyl]methyl}pyrimidine
null
null
null
InChI=1S/C31H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-31(35)37-27-30(34)32-21-17-24-36-29-19-16-18-28(25-29)26-33-22-14-12-15-23-33/h16,18-19,25H,2-15,17,20-24,26-27H2,1H3,(H,32,34)
AFWTYNUPWNJARC-UHFFFAOYSA-N
CCCCCCCCCCCCCC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1
C31H52N2O4
CCCCCCCCCCCCCC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1
null
[(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)carbamoyl]methyl tetradecanoate
null
null
null
InChI=1S/C15H13BrF3N3O7S/c1-22-14(24)10(11(13(21-22)27-2)29-30(3,25)26)12(23)20-7-4-5-9(8(16)6-7)28-15(17,18)19/h4-6H,1-3H3,(H,20,23)
AFWVEPGDWCCFDX-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(C(=O)NC2=CC(Br)=C(OC(F)(F)F)C=C2)=C1O[S](C)(=O)=O
C15H13BrF3N3O7S
COC1=NN(C)C(=O)C(C(=O)NC2=CC(Br)=C(OC(F)(F)F)C=C2)=C1OS(C)(=O)=O
null
5-{[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl}-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C16H13F3N2O/c17-10-7-15(21-16(19)8-10)12(5-6-22)13(9-20)11-3-1-2-4-14(11)18/h1-4,7-8,12-13,22H,5-6H2/t12-,13-/m0/s1
AFWVULDDWNSWMY-STQMWFEESA-N
OCC[C@@H]([C@@H](C#N)C1=C(F)C=CC=C1)C1=CC(F)=CC(F)=N1
C16H13F3N2O
null
null
(2R,3S)-3-(4,6-difluoropyridin-2-yl)-2-(2-fluorophenyl)-5-hydroxypentanenitrile
null
null
null
InChI=1S/C51H75N17O23/c52-23(8-13-37(73)74)41(81)64-28(18-34(54)70)46(86)62-25(9-12-33(53)69)43(83)61-27(11-15-39(77)78)45(85)67-31(21-40(79)80)49(89)66-30(20-36(56)72)48(88)65-29(19-35(55)71)47(87)63-26(10-14-38(75)76)44(84)60-24(7-4-16-59-51(57)58)42(82)68-32(50(90)91)17-22-5-2-1-3-6-22/h1-3,5-6,23-32H,4,7-21,52H2,(H...
AFWWCFMWJWUGQH-CJMGQXRASA-N
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C51H75N17O23
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-carbamoylpropanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butyl]carbamoyl}butano...
null
null
null
InChI=1S/C10H5BrFNO/c11-7-1-6-4-13-8(5-14)3-9(6)10(12)2-7/h1-5H
AFWYCYVUXNRCHV-UHFFFAOYSA-N
C1=C(C=C(C2=C1C=NC(=C2)C=O)F)Br
C10H5BrFNO
C1=C(C=C(C2=C1C=NC(=C2)C=O)F)Br
7-bromo-5-fluoroisoquinoline-3-carbaldehyde
7-bromo-5-fluoroisoquinoline-3-carbaldehyde
null
null
null
InChI=1S/C17H18FN3O3S/c1-2-6-21-16(22)8-13-7-14(9-15(18)17(13)21)20-25(23,24)11-12-4-3-5-19-10-12/h3-5,7,9-10,20H,2,6,8,11H2,1H3
AFXDAECUYBZBRQ-UHFFFAOYSA-N
CCCN1C(=O)CC2=CC(N[S](=O)(=O)CC3=CN=CC=C3)=CC(F)=C12
C17H18FN3O3S
null
null
N-(7-fluoro-2-oxo-1-propyl-2,3-dihydro-1H-indol-5-yl)-1-(pyridin-3-yl)methanesulfonamide
null
null
null
InChI=1S/C14H13N3O7/c1-8-12(14(19)22-7-16-6-2-3-10(16)18)13(15-24-8)9-4-5-11(23-9)17(20)21/h4-5H,2-3,6-7H2,1H3
AFXDHCVBKWWPJH-UHFFFAOYSA-N
CC1=C(C(=O)OCN2CCCC2=O)C(=NO1)C1=CC=C(O1)[N](=O)=O
C14H13N3O7
CC1=C(C(=O)OCN2CCCC2=O)C(=NO1)C1=CC=C(O1)N(=O)=O
null
(2-oxopyrrolidin-1-yl)methyl 5-methyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylate
null
null
null
InChI=1S/C17H34N2O3Si/c1-10(2)18-15(20)11(3)14-13(16(21)19-14)12(4)22-23(8,9)17(5,6)7/h10-14H,1-9H3,(H,18,20)(H,19,21)/t11-,12-,13-,14-/m1/s1
AFXGUHVXNABUKH-AAVRWANBSA-N
C[C@H]([C@@H]1[C@H](NC1=O)[C@@H](C)C(=O)NC(C)C)O[Si](C)(C)C(C)(C)C
C17H34N2O3Si
CC(C)NC(=O)C(C)C1C(C(=O)N1)C(C)O[Si](C)(C)C(C)(C)C
(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-N-propan-2-ylpropanamide
(2R)-2-[(2R,3S)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-oxoazetidin-2-yl]-N-(propan-2-yl)propanamide
null
null
null
InChI=1S/C21H18Cl2N2O5S/c1-29-17-6-2-13(18(23)12-17)10-21(26)25-15-5-9-19(20(11-15)31(24,27)28)30-16-7-3-14(22)4-8-16/h2-9,11-12H,10H2,1H3,(H,25,26)(H2,24,27,28)
AFXHCRBXBOVSFY-UHFFFAOYSA-N
COC1=CC(Cl)=C(CC(=O)NC2=CC(=C(OC3=CC=C(Cl)C=C3)C=C2)[S](N)(=O)=O)C=C1
C21H18Cl2N2O5S
COC1=CC(=C(C=C1)CC(=O)NC2=CC(=C(C=C2)OC3=CC=C(C=C3)Cl)S(=O)(=O)N)Cl
2-(2-chloro-4-methoxyphenyl)-N-[4-(4-chlorophenoxy)-3-sulfamoylphenyl]acetamide
2-(2-chloro-4-methoxyphenyl)-N-[4-(4-chlorophenoxy)-3-sulfamoylphenyl]acetamide
null
null
null
InChI=1S/C41H61N3O2P.C2F6NO4S2/c1-33(2)27-43(28-34(3)4)40(45)31-42(32-41(46)44(29-35(5)6)30-36(7)8)25-18-26-47(37-19-12-9-13-20-37,38-21-14-10-15-22-38)39-23-16-11-17-24-39;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-17,19-24,33-36H,18,25-32H2,1-8H3;/q+1;-1
AFXISSAKZYMWGK-UHFFFAOYSA-N
FC(F)(F)[S](=O)(=O)[N-][S](=O)(=O)C(F)(F)F.CC(C)CN(CC(C)C)C(=O)CN(CCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)CC(=O)N(CC(C)C)CC(C)C
C43H61F6N4O6PS2
null
null
trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane; {3-[bis({[bis(2-methylpropyl)carbamoyl]methyl})amino]propyl}triphenylphosphanium
null
null
null
InChI=1S/C17H17ClF3N3O3S/c1-8(2)28-16(26)10(4)27-15-12(18)5-6-13(22-15)24-14(25)7-11(9(3)23-24)17(19,20)21/h5-8,10H,1-4H3
AFXKWDJDTPAFQD-UHFFFAOYSA-N
CC(C)SC(=O)C(C)OC1=NC(=CC=C1Cl)N1N=C(C)C(=CC1=O)C(F)(F)F
C17H17ClF3N3O3S
null
null
2-(5-chloro-6-{[1-oxo-1-(propan-2-ylsulfanyl)propan-2-yl]oxy}pyridin-2-yl)-6-methyl-5-(trifluoromethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C19H21F3N2O5S/c1-17(30(26,27)13-4-2-3-12(7-13)19(20,21)22)5-6-29-15(9-17)14-8-16(24-23-14)18(25)10-28-11-18/h2-4,7-8,15,25H,5-6,9-11H2,1H3,(H,23,24)/t15-,17+/m0/s1
AFXNMTCIMQXYAT-XELGSYHNSA-N
C[C@]1(CCO[C@@H](C1)C1=CC(=NN1)C1(O)COC1)[S](=O)(=O)C1=CC(=CC=C1)C(F)(F)F
C19H21F3N2O5S
null
null
3-{5-[(2S,4R)-4-methyl-4-[3-(trifluoromethyl)benzenesulfonyl]oxan-2-yl]-1H-pyrazol-3-yl}oxetan-3-ol
null
null
null
InChI=1S/C35H29N7O2/c1-5-13-27(14-6-1)25-44-42-33-22-21-28(23-32(33)36-39-42)24-43-26-34-37-38-40-41(34)35(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-23H,24-26H2
AFXQTOUTOLXECH-UHFFFAOYSA-N
C(OCC1=CC=C2N(OCC3=CC=CC=C3)N=NC2=C1)C1=NN=NN1C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C35H29N7O2
C(OCC1=CC=C2N(OCC3=CC=CC=C3)N=NC2=C1)C1=NN=NN1C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
1-phenylmethoxy-5-[(1-trityltetrazol-5-yl)methoxymethyl]benzotriazole
1-(benzyloxy)-5-({[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]methoxy}methyl)-1H-1,2,3-benzotriazole
null
{"us":3}
null
InChI=1S/C54H96NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-49-58-52-54(53-61-62(56,57)60-51-48-55(3,4)5)59-50-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h54H,6-23,32-53H2,1-5H3
AFXWCJBJZJSOEP-UHFFFAOYSA-N
CCCCCCCCCCC#CC#CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCC#CC#CCCCCCCCCCC
C54H96NO6P
CCCCCCCCCCC#CC#CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCC#CC#CCCCCCCCCCC
2,3-bis(tricosa-10,12-diynoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
2,3-bis(tricosa-10,12-diyn-1-yloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
null
null
null
InChI=1S/C19H15ClN8O5S/c1-24-10-27(18(29)13-4-2-11(20)6-14(13)24)17-19(34(21,32)33)26-7-12(3-5-15(26)23-17)25-8-16(22-9-25)28(30)31/h2-9H,10H2,1H3,(H2,21,32,33)
AFXYDVJXXWRMCR-UHFFFAOYSA-N
CN1CN(C2=C(N3C=C(C=CC3=N2)N2C=NC(=C2)[N](=O)=O)[S](N)(=O)=O)C(=O)C2=CC=C(Cl)C=C12
C19H15ClN8O5S
null
null
2-(7-chloro-1-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)-6-(4-nitro-1H-imidazol-1-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C17H12F7NO2/c1-2-26-15-9-25-6-5-11(15)8-12(18)10-3-4-14(13(19)7-10)27-17(23,24)16(20,21)22/h3-9H,2H2,1H3
AFYAHKGLNNYZFT-UHFFFAOYSA-N
CCOC1=CN=CC=C1C=C(F)C1=CC(F)=C(OC(F)(F)C(F)(F)F)C=C1
C17H12F7NO2
null
null
3-ethoxy-4-{2-fluoro-2-[3-fluoro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethenyl}pyridine
null
null
null
InChI=1S/C6H4S4.3Cl.Hg/c1-2-8-5(7-1)6-9-3-4-10-6;;;;/h1-4H;;;;/q;3*-1;+2
AFYFSRAKVKRAES-UHFFFAOYSA-N
[Cl-][Hg++]([Cl-])[Cl-].S1C=CSC1=C1SC=CS1
C6H4Cl3HgS4
null
null
null
null
null
null
InChI=1S/C16H12F2O5.2C8H19N/c1-23-13-5-2-8(14(15(19)20)16(21)22)6-11(13)10-7-9(17)3-4-12(10)18;2*1-6-9(7(2)3)8(4)5/h2-7,14H,1H3,(H,19,20)(H,21,22);2*7-8H,6H2,1-5H3
AFYIMNMAZUXYBF-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C(C(O)=O)C(O)=O)C1=C(F)C=CC(F)=C1.CCN(C(C)C)C(C)C.CCN(C(C)C)C(C)C
C32H50F2N2O5
null
null
2-{2',5'-difluoro-6-methoxy-[1,1'-biphenyl]-3-yl}propanedioic acid; bis(ethylbis(propan-2-yl)amine)
null
null
null