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chemical-structure

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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/C21H18F2IN3O3S/c1-3-26-11-15(19(28)14-6-5-12(20(22)23)9-16(14)26)18-21(31(29,30)4-2)27-8-7-13(24)10-17(27)25-18/h5-11,20H,3-4H2,1-2H3
AYMRLCTWHCBHRM-UHFFFAOYSA-N
CCN1C=C(C2=C(N3C=CC(I)=CC3=N2)[S](=O)(=O)CC)C(=O)C2=CC=C(C=C12)C(F)F
C21H18F2IN3O3S
null
null
7-(difluoromethyl)-3-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyridin-2-yl]-1-ethyl-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C22H17F5N4O4S2/c1-30-21(32)31(29-28-30)15-4-3-5-17(37-22(25,26)27)14(15)11-33-13-8-6-12(7-9-13)16-10-18(36-2)19(34-16)35-20(23)24/h3-10,20H,11H2,1-2H3
AYMTVXVQBLZNIB-UHFFFAOYSA-N
CSC1=C(OC(F)F)OC(=C1)C1=CC=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1
C22H17F5N4O4S2
CSC1=C(OC(F)F)OC(=C1)C1=CC=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1
null
1-[2-({4-[5-(difluoromethoxy)-4-(methylsulfanyl)furan-2-yl]phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C61H97N21O21S4/c1-6-27(4)47(59(101)76-35(21-104)48(65)90)80-52(94)31(16-45(88)89)71-57(99)40-10-8-12-82(40)61(103)33(15-42(64)85)74-51(93)30(14-41(63)84)72-58(100)46(26(2)3)79-44(87)19-67-50(92)36(22-105)77-49(91)28(5)69-56(98)39-9-7-11-81(39)60(102)32(13-29-18-66-25-68-29)73-53(95)34(20-83)75-55(97)38(24-107)...
AYMUWZDJPOYMLZ-HDHZBFOESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
C61H97N21O21S4
CCC(C)C(NC(=O)C(CC(O)=O)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)CNC(=O)C(CS)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(CS)NC(=O)CN)C(C)C)C(=O)NC(CS)C(N)=O
null
(3S)-3-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-sulfanylpropanamido]acetamido}-3-methylbutanamido]-3-carbamoyl...
null
null
null
InChI=1S/C16H18N4O2/c1-22-19-9-13-11-3-2-4-12-15(11)20(6-5-18-16(12)21)14(13)10-7-17-8-10/h2-4,9-10,17H,5-8H2,1H3,(H,18,21)
AYMVFWKOBZFAFL-UHFFFAOYSA-N
CON=CC1=C(C2CNC2)N2CCNC(=O)C3=C2C1=CC=C3
C16H18N4O2
null
null
2-(azetidin-3-yl)-3-[(methoxyimino)methyl]-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C19H18BrN7O2/c1-25-19(28)27(24-23-25)17-4-2-3-13(11-21)16(17)12-29-18-9-10-26(22-18)15-7-5-14(20)6-8-15/h2-5,9-10,15H,6-8,12H2,1H3
AYMVNYAIIBUJDV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2CCC(Br)=CC2)C(=CC=C1)C#N
C19H18BrN7O2
null
null
2-({[1-(4-bromocyclohex-3-en-1-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C16H24N4OS/c1-13(18-19-15(17)22)16(21)8-11-20(12-9-16)10-7-14-5-3-2-4-6-14/h2-6,21H,7-12H2,1H3,(H3,17,19,22)
AYMWCAIODMTOPG-UHFFFAOYSA-N
CC(=NNC(N)=S)C1(O)CCN(CCC2=CC=CC=C2)CC1
C16H24N4OS
CC(=NNC(N)=S)C1(O)CCN(CCC2=CC=CC=C2)CC1
null
({1-[4-hydroxy-1-(2-phenylethyl)piperidin-4-yl]ethylidene}amino)thiourea
null
null
null
InChI=1S/C19H13Cl2F4NO2/c20-18(21)19(27)28-8-7-10(11-3-1-5-14(22)16(11)24)13(9-26)12-4-2-6-15(23)17(12)25/h1-6,10,13,18H,7-8H2/t10-,13+/m1/s1
AYMWGLQARVVDFL-MFKMUULPSA-N
FC1=CC=CC([C@@H](CCOC(=O)C(Cl)Cl)[C@H](C#N)C2=C(F)C(F)=CC=C2)=C1F
C19H13Cl2F4NO2
null
null
(3S,4S)-4-cyano-3,4-bis(2,3-difluorophenyl)butyl 2,2-dichloroacetate
null
null
null
InChI=1S/C19H22N8O4S/c1-32(29,30)19-23-16(27(25-19)15-5-3-2-4-13(15)10-20)17(28)24-18-21-11-14(12-22-18)26-6-8-31-9-7-26/h2-5,11-12H,6-10,20H2,1H3,(H,21,22,24,28)
AYNAFJGFHQOAKN-UHFFFAOYSA-N
C[S](=O)(=O)C1=NN(C(=N1)C(=O)NC1=NC=C(C=N1)N1CCOCC1)C1=C(CN)C=CC=C1
C19H22N8O4S
null
null
1-[2-(aminomethyl)phenyl]-3-methanesulfonyl-N-[5-(morpholin-4-yl)pyrimidin-2-yl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C25H29N5O6/c1-7-35-25(32)18-12-14-19(15-13-18)36-24(30-34-6)17(3)28-27-16(2)20-10-8-9-11-21(20)22(29-33-5)23(31)26-4/h8-15H,7H2,1-6H3,(H,26,31)/b27-16+,28-17+,29-22+,30-24-
AYNALVNGSZEOGX-PEJKZREKSA-N
CCOC(=O)C1=CC=C(O\C(=N/OC)\C(\C)=N\N=C(/C)C2=C(C=CC=C2)\C(=N/OC)\C(=O)NC)C=C1
C25H29N5O6
CCOC(=O)C1=CC=C(OC(=NOC)C(C)=NN=C(C)C2=C(C=CC=C2)C(=NOC)C(=O)NC)C=C1
null
ethyl 4-[(1Z,2E)-1-(methoxyimino)-2-[(E)-2-(1-{2-[(1E)-(methoxyimino)(methylcarbamoyl)methyl]phenyl}ethylidene)hydrazin-1-ylidene]propoxy]benzoate
null
null
null
InChI=1S/C26H23F4N7O/c1-25(2,13-31)20-10-18(5-6-21(20)27)37-22-19(23(38)36(37)14-26(28,29)30)12-33-24(35-22)34-17-4-3-16-11-32-8-7-15(16)9-17/h3-6,9-10,12,32H,7-8,11,14H2,1-2H3,(H,33,34,35)
AYNCZKFUHSUZIJ-UHFFFAOYSA-N
CC(C)(C#N)C1=C(C=CC(=C1)N2C3=NC(=NC=C3C(=O)N2CC(F)(F)F)NC4=CC5=C(CNCC5)C=C4)F
C26H23F4N7O
CC(C)(C#N)C1=C(C=CC(=C1)N2C3=NC(=NC=C3C(=O)N2CC(F)(F)F)NC4=CC5=C(CNCC5)C=C4)F
2-[2-fluoro-5-[3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile
2-(2-fluoro-5-{3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)-2-methylpropanenitrile
null
null
null
InChI=1S/C18H18N2S2/c1-9-11(3)21-13(5)17(9)15(7-19)16(8-20)18-10(2)12(4)22-14(18)6/h1-6H3
AYNDKKQQUZPETC-UHFFFAOYSA-N
CC1=C(SC(=C1C(=C(C#N)C2=C(SC(=C2C)C)C)C#N)C)C
C18H18N2S2
CC1=C(SC(=C1C(=C(C#N)C2=C(SC(=C2C)C)C)C#N)C)C
2,3-bis(2,4,5-trimethylthiophen-3-yl)but-2-enedinitrile
bis(2,4,5-trimethylthiophen-3-yl)but-2-enedinitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000097","CHEMONTID:0000362","CHEMONTID:0004557","CHEMONTID:0004150"],"substituents":["Heteroaromatic compound","Thiophene","Nitrile","Carbonitrile","Organic nitrogen compound","Organopnictogen compound","Cyanide","Hydrocarbon derivative","Organonitrogen compound...
{"de":1,"no":1,"jp":37,"cn":1,"ep":6,"ca":1,"us":12}
null
InChI=1S/C27H27ClN10O.3C2HF3O2/c1-17-12-29-16-24(32-17)37-6-8-38(9-7-37)27(39)35-23-5-4-20-11-19(23)3-2-18-10-21(14-30-13-18)34-26-31-15-22(28)25(33-20)36-26;3*3-2(4,5)1(6)7/h4-5,10-16H,2-3,6-9H2,1H3,(H,35,39)(H2,31,33,34,36);3*(H,6,7)
AYNDMSLSELZZMS-UHFFFAOYSA-N
CC1=CN=CC(=N1)N2CCN(CC2)C(=O)NC3=C4CCC5=CC(=CN=C5)NC6=NC=C(C(=N6)NC(=C4)C=C3)Cl.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
C33H30ClF9N10O7
CC1=CN=CC(=N1)N2CCN(CC2)C(=O)NC3=C4CCC5=CC(=CN=C5)NC6=NC=C(C(=N6)NC(=C4)C=C3)Cl.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-4-(6-methylpyrazin-2-yl)piperazine-1-carboxamide;tris(2,2,2-trifluoroacetic acid)
N-[(2E)-6-chloro-2,4,8,18,22-pentaazatetracyclo[14.3.1.1³,⁷.1⁹,¹³]docosa-1(19),2,4,6,9,11,13(21),16(20),17-nonaen-12-yl]-4-(6-methylpyrazin-2-yl)piperazine-1-carboxamide; tris(trifluoroacetic acid)
null
null
null
InChI=1S/C27H40ClN3O3/c1-4-17(2)12-20(26(33)29-3)16-25(32)23(13-18-8-6-5-7-9-18)31-27(34)24-15-19-14-21(28)10-11-22(19)30-24/h10-11,14-15,17-18,20,23,25,30,32H,4-9,12-13,16H2,1-3H3,(H,29,33)(H,31,34)
AYNFYMZDDDGBEV-UHFFFAOYSA-N
CCC(C)CC(CC(O)C(CC1CCCCC1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1)C(=O)NC
C27H40ClN3O3
null
null
5-[(5-chloro-1H-indol-2-yl)formamido]-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylbutyl)hexanamide
null
null
null
InChI=1S/C21H24N8O3S/c1-12-18(24-23-17(22-12)19-25-32-21(2,3)11-33-19)31-10-15-14(13-8-9-13)6-5-7-16(15)29-20(30)28(4)26-27-29/h5-7,13H,8-11H2,1-4H3
AYNIQTULFRJXPV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN=C(N=C2C)C2=NOC(C)(C)CS2)C(=CC=C1)C1CC1
C21H24N8O3S
null
null
1-[3-cyclopropyl-2-({[3-(6,6-dimethyl-5,6-dihydro-1,4,2-oxathiazin-3-yl)-5-methyl-1,2,4-triazin-6-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H51FN2O5/c1-7-9-10-11-25(4)39(27-13-14-29(37)24(3)19-27)33(40)22-38-21-28(26-12-15-31-32(20-26)44-23-43-31)34(35(41)42)30(38)16-18-36(5,6)17-8-2/h12-15,19-20,25,28,30,34H,7-11,16-18,21-23H2,1-6H3,(H,41,42)/t25?,28-,30+,34-/m1/s1
AYNIRTLMMUUPDJ-YIQNKEBMSA-N
CCCCCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC(C)(C)CCC)C(O)=O)C1=CC=C2OCOC2=C1)C1=CC(C)=C(F)C=C1
C36H51FN2O5
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-2-(3,3-dimethylhexyl)-1-{[(4-fluoro-3-methylphenyl)(heptan-2-yl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C18H21N3O4.Na/c1-4-15(22)21-18(2,3)17(25)20-14(16(23)24)9-11-10-19-13-8-6-5-7-12(11)13;/h4-8,10,14,19H,1,9H2,2-3H3,(H,20,25)(H,21,22)(H,23,24);
AYNSQVBODKJNIS-UHFFFAOYSA-N
[Na].CC(C)(NC(=O)C=C)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
C18H21N3NaO4
null
null
3-(1H-indol-3-yl)-2-[2-methyl-2-(prop-2-enamido)propanamido]propanoic acid sodium
null
null
null
InChI=1S/C24H23BrN6O2/c1-4-31-20(11-15(2)29-31)23(32)28-24-27-19-12-17(14-26)13-21(33-3)22(19)30(24)10-9-16-5-7-18(25)8-6-16/h5-8,11-13H,4,9-10H2,1-3H3,(H,27,28,32)
AYNUHWRZOMYCAR-UHFFFAOYSA-N
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2CCC4=CC=C(C=C4)Br)C(=CC(=C3)C#N)OC
C24H23BrN6O2
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2CCC4=CC=C(C=C4)Br)C(=CC(=C3)C#N)OC
N-[1-[2-(4-bromophenyl)ethyl]-5-cyano-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
N-{1-[2-(4-bromophenyl)ethyl]-5-cyano-7-methoxy-1H-1,3-benzodiazol-2-yl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C25H25ClFN5O2S/c1-5-16-11-18(21-12-17(26)10-15(3)28-21)20(27)13-24(16)35-14-19-22(8-7-9-23(19)34-6-2)32-25(33)31(4)29-30-32/h7-13H,5-6,14H2,1-4H3
AYOCECCIIYVYJG-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(CC)C=C(C(F)=C1)C1=CC(Cl)=CC(C)=N1
C25H25ClFN5O2S
null
null
1-[2-({[4-(4-chloro-6-methylpyridin-2-yl)-2-ethyl-5-fluorophenyl]sulfanyl}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H15NO6/c16-12(17)7-6-11-13(18)21-9-15(11)14(19)20-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)/t11-/m0/s1
AYOCGDFDOZVEKT-NSHDSACASA-N
C1N([C@H](C(=O)O1)CCC(=O)O)C(=O)OCC2=CC=CC=C2
C14H15NO6
C1N(C(C(=O)O1)CCC(=O)O)C(=O)OCC2=CC=CC=C2
3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoic acid
3-[(4S)-3-[(benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0000196","CHEMONTID:0000346","CHEMONTID:0001162","CHEMONTID:0000364","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000...
{"fi":1,"jp":2,"wo":1,"cn":1,"ep":7,"ca":2,"us":13}
null
InChI=1S/C22H16F7N5O4/c1-3-36-19-30-9-18(38-19)11-7-14(22(27,28)29)17(8-15(11)23)37-10-12-13(21(24,25)26)5-4-6-16(12)34-20(35)33(2)31-32-34/h4-9H,3,10H2,1-2H3
AYOHZVYJNWISIZ-UHFFFAOYSA-N
CCOC1=NC=C(O1)C1=CC(=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C22H16F7N5O4
null
null
1-(2-{[4-(2-ethoxy-1,3-oxazol-5-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H10N2OS/c1-9-3-2-4-10(7-9)14-11(15)13-6-5-12-8-13/h2-8H,1H3
AYOIQNMOXXHPMI-UHFFFAOYSA-N
CC1=CC=CC(OC(=S)N2C=CN=C2)=C1
C11H10N2OS
CC1=CC(=CC=C1)OC(=S)N2C=CN=C2
O-(3-methylphenyl) imidazole-1-carbothioate
3-methylphenyl 1H-imidazole-1-carbothioate
null
null
null
InChI=1S/C15H18O5/c1-10(16)19-13-4-3-5-14(13)20-15(17)11-6-8-12(18-2)9-7-11/h6-9,13-14H,3-5H2,1-2H3/t13-,14+/m0/s1
AYOJVIXLOVYLIO-UONOGXRCSA-N
COC1=CC=C(C=C1)C(=O)O[C@@H]1CCC[C@@H]1OC(C)=O
C15H18O5
null
null
(1R,2S)-2-(acetyloxy)cyclopentyl 4-methoxybenzoate
null
null
null
InChI=1S/3C4H8O2PS2.Ir/c3*1-3-4(2)6-7(8,9)5-3;/h3*3-4H,1-2H3;/q3*-1;+3
AYOMKVCEBZBSOS-UHFFFAOYSA-N
CC1O[P]2(OC1C)=[S][Ir+3]134([S-]2)[S-][P]2(OC(C)C(C)O2)=[S]1.CC1O[P](OC1C)([S-]3)=[S]4
C12H24IrO6P3S6
null
null
null
null
null
null
InChI=1S/C29H17N3S2/c1-2-9-18(10-3-1)26-25-21-13-4-6-15-23(21)33-29(25)32-27(31-26)19-11-8-12-20(17-19)28-30-22-14-5-7-16-24(22)34-28/h1-17H
AYOOFSRLFVQNJO-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C3C4=CC=CC=C4SC3=NC(=N2)C5=CC(=CC=C5)C6=NC7=CC=CC=C7S6
C29H17N3S2
C1=CC=C(C=C1)C2=C3C4=CC=CC=C4SC3=NC(=N2)C5=CC(=CC=C5)C6=NC7=CC=CC=C7S6
2-[3-(1,3-benzothiazol-2-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
null
null
null
null
InChI=1S/C18H18Cl2N2O2/c1-11-13-4-2-3-12(10-23)14(13)5-6-22(11)18(24)7-15-16(19)8-21-9-17(15)20/h2-4,8-9,11,23H,5-7,10H2,1H3/t11-/m0/s1
AYOOQYTVFQAVDM-NSHDSACASA-N
C[C@H]1C2=CC=CC(=C2CCN1C(=O)CC3=C(C=NC=C3Cl)Cl)CO
C18H18Cl2N2O2
CC1C2=CC=CC(=C2CCN1C(=O)CC3=C(C=NC=C3Cl)Cl)CO
2-(3,5-dichloro-4-pyridinyl)-1-[(1S)-5-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
2-(3,5-dichloropyridin-4-yl)-1-[(1S)-5-(hydroxymethyl)-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
null
{"wo":1}
null
InChI=1S/C24H22N4O3/c1-16-3-4-18(23-25-11-12-26-23)13-22(16)28-24(29)17-5-8-20(9-6-17)31-15-19-7-10-21(30-2)14-27-19/h3-14H,15H2,1-2H3,(H,25,26)(H,28,29)
AYORIPWTJRJWLP-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C2=NC=CN2)NC(=O)C3=CC=C(C=C3)OCC4=NC=C(C=C4)OC
C24H22N4O3
CC1=C(C=C(C=C1)C2=NC=CN2)NC(=O)C3=CC=C(C=C3)OCC4=NC=C(C=C4)OC
N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-4-[(5-methoxypyridin-2-yl)methoxy]benzamide
N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-4-[(5-methoxypyridin-2-yl)methoxy]benzamide
null
{"cn":1,"ep":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C25H26ClF3N6O2S/c1-6-15-9-8-10-20(35-24(36)34(5)31-32-35)18(15)13-38-21-11-16(7-2)17(12-19(21)26)22-23(37-25(27,28)29)14(3)33(4)30-22/h8-12H,6-7,13H2,1-5H3
AYOUENKWMQGFGB-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(CC)=C(C=C1Cl)C1=NN(C)C(C)=C1OC(F)(F)F
C25H26ClF3N6O2S
null
null
1-{2-[({2-chloro-4-[1,5-dimethyl-4-(trifluoromethoxy)-1H-pyrazol-3-yl]-5-ethylphenyl}sulfanyl)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H26F3N5O/c1-15-8-16(2)30-22-14-33(13-20(15)22)24(34)9-17-11-32(12-17)18-4-5-19(21(10-18)25(26,27)28)23-6-7-29-31(23)3/h4-8,10,17H,9,11-14H2,1-3H3
AYOWTYRLBWBJGN-UHFFFAOYSA-N
CN1N=CC=C1C1=C(C=C(C=C1)N1CC(CC(=O)N2CC3=NC(C)=CC(C)=C3C2)C1)C(F)(F)F
C25H26F3N5O
CN1N=CC=C1C1=C(C=C(C=C1)N1CC(CC(=O)N2CC3=NC(C)=CC(C)=C3C2)C1)C(F)(F)F
null
1-{2,4-dimethyl-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-2-{1-[4-(1-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)phenyl]azetidin-3-yl}ethan-1-one
null
null
null
InChI=1S/C45H56N8O7/c1-28(54)39-44(59)50-36(25-30-16-7-4-8-17-30)45(60)53-23-13-21-38(53)43(58)49-34(24-29-14-5-3-6-15-29)41(56)48-35(26-31-27-52(2)37-20-10-9-18-32(31)37)42(57)47-33(40(55)51-39)19-11-12-22-46/h3-10,14-18,20,27-28,33-36,38-39,54H,11-13,19,21-26,46H2,1-2H3,(H,47,57)(H,48,56)(H,49,58)(H,50,59)(H,51,55)/t...
AYOYNQXUIACOFC-ITMLMDTLSA-N
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN(C)C3=CC=CC=C13)NC(=O)[C@H](CC1=CC=CC=C1)NC2=O)[C@@H](C)O
C45H56N8O7
null
null
(3S,6S,9S,12S,15S,20aS)-9-(4-aminobutyl)-3,15-dibenzyl-12-[(1R)-1-hydroxyethyl]-6-[(1-methyl-1H-indol-3-yl)methyl]-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone
null
null
null
InChI=1S/C14H21N5O3/c1-9(2)12(20)22-11-6-7-17(3)14(21)19(11)13-15-8-18(16-13)10-4-5-10/h8-11H,4-7H2,1-3H3
AYOZUDFKRJUZMC-UHFFFAOYSA-N
CC(C)C(=O)OC1CCN(C)C(=O)N1C1=NN(C=N1)C1CC1
C14H21N5O3
null
null
3-(1-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C12H8FNO4/c13-8-1-3-9(4-2-8)14-10(15)5-7(12(14)18)6-11(16)17/h1-4,6H,5H2,(H,16,17)
AYPBYCQYGWRTSY-UHFFFAOYSA-N
OC(=O)C=C1CC(=O)N(C1=O)C1=CC=C(F)C=C1
C12H8FNO4
null
null
2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-ylidene]acetic acid
null
null
null
InChI=1S/C13H19NO/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10/h3,5,7,9-10,12H,2,4,6,8,14H2,1H3
AYPDCKMBYKZTOX-UHFFFAOYSA-N
COC1=CC=CC(=C1)C2CCCC(C2)N
C13H19NO
COC1=CC=CC(=C1)C2CCCC(C2)N
3-(3-methoxyphenyl)cyclohexan-1-amine
3-(3-methoxyphenyl)cyclohexan-1-amine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0002674","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":...
{"ca":1,"de":1,"ep":3,"jp":1,"us":1}
null
InChI=1S/C24H25BrCl2N2O10S2/c1-14(30)38-20-21(35-11-15-7-5-4-6-8-15)24(12-36-40(2,31)32,13-37-41(3,33)34)39-22(20)29-19-10-17(27)16(26)9-18(19)28-23(29)25/h4-10,20-22H,11-13H2,1-3H3/t20-,21-,22-/m1/s1
AYPJDODUSBVZIB-YPAWHYETSA-N
CC(=O)O[C@H]1[C@@H](OC(CO[S](C)(=O)=O)(CO[S](C)(=O)=O)[C@@H]1OCC1=CC=CC=C1)N1C(Br)=NC2=CC(Cl)=C(Cl)C=C12
C24H25BrCl2N2O10S2
null
null
(2R,3R,4R)-4-(benzyloxy)-2-(2-bromo-5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5,5-bis[(methanesulfonyloxy)methyl]oxolan-3-yl acetate
null
null
null
InChI=1S/C31H31ClN6O2/c1-37-15-17-38(18-16-37)29(31(40)35-25-11-9-24(32)10-12-25)27-14-8-23(20-34-27)30(39)36-28-19-22(7-13-26(28)33)21-5-3-2-4-6-21/h2-14,19-20,29H,15-18,33H2,1H3,(H,35,40)(H,36,39)
AYPJMUVAMLXFHF-UHFFFAOYSA-N
CN1CCN(CC1)C(C(=O)NC1=CC=C(Cl)C=C1)C1=CC=C(C=N1)C(=O)NC1=CC(=CC=C1N)C1=CC=CC=C1
C31H31ClN6O2
CN1CCN(CC1)C(C(=O)NC1=CC=C(Cl)C=C1)C1=CC=C(C=N1)C(=O)NC1=CC(=CC=C1N)C1=CC=CC=C1
N-(2-amino-5-phenylphenyl)-6-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide
N-{4-amino-[1,1'-biphenyl]-3-yl}-6-{[(4-chlorophenyl)carbamoyl](4-methylpiperazin-1-yl)methyl}pyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000041","CHEMONTID:0002516","CHEMONTID:0002253","CHEMONTID:0000284","CHEMONTID:0003282","CHEMONTID:0003899","CHEMONTID:0003358","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:000245...
{"ca":1,"ep":2,"jp":1,"us":1,"wo":2}
null
InChI=1S/C27H21NO6/c1-34-20-12-8-17(9-13-20)24-15-19(29)14-23(16-6-10-18(11-7-16)28(32)33)27(24)25(30)21-4-2-3-5-22(21)26(27)31/h2-13,23-24H,14-15H2,1H3/t23-,24+/m1/s1
AYPJZVSEMWKWHG-RPWUZVMVSA-N
COC1=CC=C(C=C1)[C@@H]1CC(=O)C[C@H](C2=CC=C(C=C2)[N](=O)=O)C11C(=O)C2=CC=CC=C2C1=O
C27H21NO6
null
null
(2R,6S)-6-(4-methoxyphenyl)-2-(4-nitrophenyl)-1',3'-dihydrospiro[cyclohexane-1,2'-indene]-1',3',4-trione
null
null
null
InChI=1S/C22H26N2O4/c1-4-13-28-20-10-7-17(14-21(20)27-3)11-12-23-22(26)19(25)15-24-18-8-5-16(2)6-9-18/h1,5-10,14,19,24-25H,11-13,15H2,2-3H3,(H,23,26)
AYPLKQRCRBBXNA-UHFFFAOYSA-N
COC1=C(OCC#C)C=CC(CCNC(=O)C(O)CNC2=CC=C(C)C=C2)=C1
C22H26N2O4
null
null
2-hydroxy-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-3-[(4-methylphenyl)amino]propanamide
null
null
null
InChI=1S/C14H8F3IN4O2S/c1-23-11-3-9(22-25-11)12-10(2-7(4-19-12)14(15,16)17)24-13-20-5-8(18)6-21-13/h2-6H,1H3
AYPSOYSAMAVLJN-UHFFFAOYSA-N
COC1=CC(=NS1)C1=C(OC2=NC=C(I)C=N2)C=C(C=N1)C(F)(F)F
C14H8F3IN4O2S
null
null
5-iodo-2-{[2-(5-methoxy-1,2-thiazol-3-yl)-5-(trifluoromethyl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C20H22BrFN2O3S/c1-4-20(25)24-9-8-14-10-17(18(22)12-19(14)24)13(2)23(3)28(26,27)16-7-5-6-15(21)11-16/h5-7,10-13H,4,8-9H2,1-3H3
AYPTUJDYKROOHA-UHFFFAOYSA-N
CCC(=O)N1CCC2=CC(C(C)N(C)[S](=O)(=O)C3=CC(Br)=CC=C3)=C(F)C=C12
C20H22BrFN2O3S
null
null
3-bromo-N-[1-(6-fluoro-1-propanoyl-2,3-dihydro-1H-indol-5-yl)ethyl]-N-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C12H20NO4P/c1-8(2)10-7-12(17-18(14,15)16)9(3)6-11(10)13(4)5/h6-8H,1-5H3,(H2,14,15,16)
AYPUVGWRYQRNSH-UHFFFAOYSA-N
CC(C)C1=C(C=C(C)C(O[P](O)(O)=O)=C1)N(C)C
C12H20NO4P
null
null
[4-(dimethylamino)-2-methyl-5-(propan-2-yl)phenoxy]phosphonic acid
null
null
null
InChI=1S/C19H22O5/c1-8-5-6-10(9(2)7-8)11-14(20)12-13(15(11)21)19(4)17(23)16(22)18(12,3)24-19/h5-7,12-13,16-17,20,22-23H,1-4H3
AYPVYFYUHXXMMK-UHFFFAOYSA-N
CC1=CC(C)=C(C=C1)C1=C(O)C2C(C1=O)C1(C)OC2(C)C(O)C1O
C19H22O5
null
null
4-(2,4-dimethylphenyl)-5,8,9-trihydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C18H13BrCl2N6O3S/c1-26-18(28)27(25-24-26)12-5-3-4-10(19)9(12)8-30-13-7-6-11(22-15(13)20)14-16(21)23-17(29-2)31-14/h3-7H,8H2,1-2H3
AYPYVTPXMNSPJX-UHFFFAOYSA-N
COC1=NC(Cl)=C(S1)C1=NC(Cl)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C18H13BrCl2N6O3S
null
null
1-[3-bromo-2-({[2-chloro-6-(4-chloro-2-methoxy-1,3-thiazol-5-yl)pyridin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H16O3/c1-3-13(8-9-15-10-16-13)11-6-4-5-7-12(11)14-2/h3-7H,1,8-10H2,2H3/t13-/m1/s1
AYQCEHLXURUEAU-CYBMUJFWSA-N
COC1=C(C=CC=C1)[C@]1(CCOCO1)C=C
C13H16O3
null
null
(4S)-4-ethenyl-4-(2-methoxyphenyl)-1,3-dioxane
null
null
null
InChI=1S/C28H26N2O4.ClH/c1-18(22-10-6-8-19-7-2-3-9-23(19)22)29-16-21-17-30(25-11-4-5-12-27(25)34-21)20-13-14-26(31)24(15-20)28(32)33;/h2-15,18,21,29,31H,16-17H2,1H3,(H,32,33);1H/t18-,21-;/m1./s1
AYQCOZHVMRVHRO-IUFJOMBNSA-N
Cl.C[C@@H](NC[C@@H]1CN(C2=CC(C(O)=O)=C(O)C=C2)C2=CC=CC=C2O1)C1=CC=CC2=C1C=CC=C2
C28H27ClN2O4
null
null
2-hydroxy-5-[(2R)-2-({[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)-3,4-dihydro-2H-1,4-benzoxazin-4-yl]benzoic acid hydrochloride
null
null
null
InChI=1S/2C14H16N2O4.Hg/c2*15-11(14(19)20)7-3-4-8-16-12(17)9-5-1-2-6-10(9)13(16)18;/h2*1-2,5-6,11H,3-4,7-8,15H2,(H,19,20);/q;;+1/p-1
AYQGJQJNDSYCNP-UHFFFAOYSA-M
[H+].O=C1[O-][Hg+]2([NH2]C1CCCCN1C(=O)C3=CC=CC=C3C1=O)[NH2]C(CCCCN1C(=O)C3=CC=CC=C3C1=O)C(=O)[O-]2 |c:16,18,35,37,t:14,33,(13.57,,;15.51,9.63,;15.03,8.16,;13.57,7.69,;13.57,6.15,;15.03,5.67,;15.94,6.92,;17.48,6.92,;18.25,5.58,;19.79,5.58,;20.56,4.25,;22.1,4.25,;23,3,;22.53,1.54,;24.47,3.48,;25.8,2.71,;27.13,3.48,;27.13...
C28H31HgN4O8
null
null
null
null
null
null
InChI=1S/C29H43N3O7Si/c1-29(2,3)39-28(36)30-22-8-7-9-24(22)38-20-10-11-21-19(16-20)17-31(26(21)34)23-12-13-25(33)32(27(23)35)18-37-14-15-40(4,5)6/h10-11,16,22-24H,7-9,12-15,17-18H2,1-6H3,(H,30,36)/t22-,23?,24-/m0/s1
AYQHNCNIRYFZJH-OTKIHZFJSA-N
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1OC2=CC3=C(C=C2)C(=O)N(C3)C4CCC(=O)N(C4=O)COCC[Si](C)(C)C
C29H43N3O7Si
CC(C)(C)OC(=O)NC1CCCC1OC2=CC3=C(C=C2)C(=O)N(C3)C4CCC(=O)N(C4=O)COCC[Si](C)(C)C
tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]carbamate
tert-butyl N-[(1S,2S)-2-{[2-(2,6-dioxo-1-{[2-(trimethylsilyl)ethoxy]methyl}piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl]oxy}cyclopentyl]carbamate
null
null
null
InChI=1S/C16H16N4O3/c1-9-18-16(19-20(9)2)14-10(5-4-8-17-14)15(23)13-11(21)6-3-7-12(13)22/h4-5,8,21H,3,6-7H2,1-2H3
AYQHUAHILWIEIA-UHFFFAOYSA-N
CN1N=C(N=C1C)C1=C(C=CC=N1)C(=O)C1=C(O)CCCC1=O
C16H16N4O3
null
null
2-[2-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)pyridine-3-carbonyl]-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C20H26O3/c1-12-10-16(17(19(22)23)11-13(12)2)18(21)14-6-8-15(9-7-14)20(3,4)5/h6-9,16-17H,10-11H2,1-5H3,(H,22,23)/t16-,17+/m0/s1
AYQIHUYFCWFOHC-LQKAMQBPSA-N
CC1=C(C)C[C@@H]([C@@H](C1)C(O)=O)C(=O)C1=CC=C(C=C1)C(C)(C)C
C20H26O3
null
null
(1R,6S)-6-(4-tert-butylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
null
null
null
InChI=1S/C14H19ClF3NO3S/c1-2-3-11-8-10(9-22-11)4-5-13(15,12(19)20)23(21)7-6-14(16,17)18/h1,10-11H,3-9H2,(H2,19,20)
AYQNVJDCKXPXFI-UHFFFAOYSA-N
NC(=O)C(Cl)(CCC1COC(CC#C)C1)[S](=O)CCC(F)(F)F
C14H19ClF3NO3S
null
null
2-chloro-4-[5-(prop-2-yn-1-yl)oxolan-3-yl]-2-(3,3,3-trifluoropropanesulfinyl)butanamide
null
null
null
InChI=1S/C24H29FN6O2/c1-3-30-7-6-15-9-21(28-29-23(15)30)24(32)27-16-5-4-14-8-17(11-19(25)18(14)10-16)31-12-20(26)22(13-31)33-2/h6-9,11,16,20,22H,3-5,10,12-13,26H2,1-2H3,(H,27,32)/t16-,20-,22-/m0/s1
AYQNYCNDYCFRKJ-BUKVSMQUSA-N
CCN1C=CC2=CC(=NN=C21)C(=O)N[C@H]3CCC4=C(C3)C(=CC(=C4)N5C[C@@H]([C@H](C5)OC)N)F
C24H29FN6O2
CCN1C=CC2=CC(=NN=C21)C(=O)NC3CCC4=C(C3)C(=CC(=C4)N5CC(C(C5)OC)N)F
N-[(2S)-6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide
N-[(2S)-6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethyl-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide
null
null
null
InChI=1S/C20H22ClF3N4O/c1-13(2)17(16-10-25-12-26-18(16)20(22,23)24)28-9-3-8-27(19(28)29)11-14-4-6-15(21)7-5-14/h4-7,10,12-13,17H,3,8-9,11H2,1-2H3
AYQOXBZQWYHRPC-UHFFFAOYSA-N
CC(C)C(N1CCCN(CC2=CC=C(Cl)C=C2)C1=O)C1=CN=CN=C1C(F)(F)F
C20H22ClF3N4O
null
null
1-[(4-chlorophenyl)methyl]-3-{2-methyl-1-[4-(trifluoromethyl)pyrimidin-5-yl]propyl}-1,3-diazinan-2-one
null
null
null
InChI=1S/C13H13ClF6N2O4S/c1-2-9(8-3-4-10(21-7-8)22(23)24)12(14,17)27(25,26)6-5-11(15,16)13(18,19)20/h3-4,7,9H,2,5-6H2,1H3
AYQQOFBKFRFOKP-UHFFFAOYSA-N
CCC(C1=CN=C(C=C1)[N](=O)=O)C(F)(Cl)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C13H13ClF6N2O4S
null
null
5-[1-chloro-1-fluoro-1-(3,3,4,4,4-pentafluorobutanesulfonyl)butan-2-yl]-2-nitropyridine
null
null
null
InChI=1S/C44H49F3N6O6/c1-50-24-33(31-6-4-5-7-32(31)43(50)57)27-19-38(58-2)34(39(20-27)59-3)25-53-29-9-10-30(53)23-52(22-29)41(55)18-26-14-16-51(17-15-26)37-12-8-28(21-35(37)44(45,46)47)48-36-11-13-40(54)49-42(36)56/h4-8,12,19-21,24,26,29-30,36,48H,9-11,13-18,22-23,25H2,1-3H3,(H,49,54,56)
AYQUKUJCMNBKDM-UHFFFAOYSA-N
CN1C=C(C2=CC=CC=C2C1=O)C3=CC(=C(C(=C3)OC)CN4C5CCC4CN(C5)C(=O)CC6CCN(CC6)C7=C(C=C(C=C7)NC8CCC(=O)NC8=O)C(F)(F)F)OC
C44H49F3N6O6
CN1C=C(C2=CC=CC=C2C1=O)C3=CC(=C(C(=C3)OC)CN4C5CCC4CN(C5)C(=O)CC6CCN(CC6)C7=C(C=C(C=C7)NC8CCC(=O)NC8=O)C(F)(F)F)OC
3-[4-[4-[2-[8-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
3-[(4-{4-[2-(8-{[2,6-dimethoxy-4-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]methyl}-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]piperidin-1-yl}-3-(trifluoromethyl)phenyl)amino]piperidine-2,6-dione
null
null
null
InChI=1S/C25H23ClF4N4O2S/c1-4-7-23-14(5-2)17(13-37-23)15-10-18(25(28,29)30)22(11-20(15)27)36-12-16-19(26)8-6-9-21(16)34-24(35)33(3)31-32-34/h6,8-11,13H,4-5,7,12H2,1-3H3
AYQXNJHIJGWWPU-UHFFFAOYSA-N
CCCC1=C(CC)C(=CS1)C1=CC(=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C25H23ClF4N4O2S
null
null
1-(3-chloro-2-{[4-(4-ethyl-5-propylthiophen-3-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H16ClIO3S/c1-11-3-4-14(13-5-7-15(21)8-6-13)9-16(11)19(20)17(22)10-25(24)12(2)18(19)23/h3-9,12H,10H2,1-2H3
AYQXOSNSWPFXRZ-UHFFFAOYSA-N
CC1C(=O)C(Cl)(C(=O)C[S]1=O)C1=CC(=CC=C1C)C1=CC=C(I)C=C1
C19H16ClIO3S
null
null
4-chloro-4-{4'-iodo-4-methyl-[1,1'-biphenyl]-3-yl}-2-methyl-1λ⁴-thiane-1,3,5-trione
null
null
null
InChI=1S/C18H16Cl2N4/c1-10-4-3-5-12(6-10)15-16(18(20)24-23-17(15)19)14-9-22-13(8-21)7-11(14)2/h3,5,7,9-10,12H,4,6H2,1-2H3
AYQYHTUOUNEFDR-UHFFFAOYSA-N
CC1CC=CC(C1)C1=C(Cl)N=NC(Cl)=C1C1=CN=C(C=C1C)C#N
C18H16Cl2N4
null
null
5-[3,6-dichloro-5-(5-methylcyclohex-2-en-1-yl)pyridazin-4-yl]-4-methylpyridine-2-carbonitrile
null
null
null
InChI=1S/C57H88N14O11/c1-12-33(10)47(55(79)69-46(57(81)82)20-32(8)9)70-56(80)48(34(11)72)71-54(78)43(19-31(6)7)67-51(75)41(17-29(2)3)65-50(74)42(18-30(4)5)66-52(76)44(21-35-24-61-40-16-14-13-15-38(35)40)68-53(77)45(23-37-26-60-28-63-37)64-49(73)39(58)22-36-25-59-27-62-36/h13-16,24-34,39,41-48,61,72H,12,17-23,58H2,1-11H...
AYRBEXZFTQLSLT-OJIOKNEKSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
C57H88N14O11
null
null
(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C24H24N2OS/c1-24-12-11-23(27)26(2)22(24)10-7-16-13-18(8-9-20(16)24)28-21-15-25-14-17-5-3-4-6-19(17)21/h3-6,8-9,13-15,22H,7,10-12H2,1-2H3/t22-,24-/m1/s1
AYRBTYLNPATEAW-ISKFKSNPSA-N
C[C@]12CCC(=O)N([C@@H]1CCC3=C2C=CC(=C3)SC4=CN=CC5=CC=CC=C54)C
C24H24N2OS
CC12CCC(=O)N(C1CCC3=C2C=CC(=C3)SC4=CN=CC5=CC=CC=C54)C
(4aR,10bR)-8-isoquinolin-4-ylsulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
(4aR,10bR)-8-(isoquinolin-4-ylsulfanyl)-4,10b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,10bH-benzo[f]quinolin-3-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003864","CHEMONTID:0000048","CHEMONTID:0002566","CHEMONTID:0002359","CHEMONTID:0000164","CHEMONTID:0001581","CHEMONTID:0000089","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0003260","CHEMONTID:0000278","CHEMONTID:0004557","CHEMONTID:000...
{"jp":2,"us":4}
null
InChI=1S/C62H42N2/c1-3-15-43(16-4-1)45-29-36-50(37-30-45)63(51-38-31-46(32-39-51)44-17-5-2-6-18-44)52-40-33-49(34-41-52)55-25-14-28-59(61(55)56-26-13-21-47-19-7-9-22-53(47)56)64-58-27-12-11-24-57(58)62-54-23-10-8-20-48(54)35-42-60(62)64/h1-42H
AYRCFAJRJTZGLJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC(N2C3=CC=CC=C3C3=C2C=CC2=CC=CC=C32)=C1C1=CC=CC2=C1C=CC=C2
C62H42N2
null
null
3'-{7H-benzo[c]carbazol-7-yl}-N,N-bis({[1,1'-biphenyl]-4-yl})-2'-(naphthalen-1-yl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C14H13N3O5/c1-3-22-14(19)9-5-4-6-10(17(20)21)11(9)12(18)13-15-7-8-16(13)2/h4-8H,3H2,1-2H3
AYRGILGQKVCLGB-UHFFFAOYSA-N
CCOC(=O)C1=C(C(=O)C2=NC=CN2C)C(=CC=C1)[N](=O)=O
C14H13N3O5
null
null
ethyl 2-(1-methyl-1H-imidazole-2-carbonyl)-3-nitrobenzoate
null
null
null
InChI=1S/C25H13F3N4O2S3/c26-15-9-8-14(19(27)18(15)16-3-1-2-10-29-16)20-21(28)37-24(30-20)31-22(33)13-6-4-12(5-7-13)11-17-23(34)32-25(35)36-17/h1-11H,(H,30,31,33)(H,32,34,35)
AYRIQIRZUBZGCO-UHFFFAOYSA-N
FC1=C(N=C(NC(=O)C2=CC=C(C=C3SC(=S)NC3=O)C=C2)S1)C1=C(F)C(=C(F)C=C1)C1=CC=CC=N1
C25H13F3N4O2S3
null
null
N-{4-[2,4-difluoro-3-(pyridin-2-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl}-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
null
null
null
InChI=1S/C19H17NO2/c1-2-12-22-18-10-8-15(9-11-18)17(14-20)13-19(21)16-6-4-3-5-7-16/h2-11,17H,1,12-13H2
AYRLOKCONJPNON-UHFFFAOYSA-N
C=CCOC1=CC=C(C=C1)C(CC(=O)C1=CC=CC=C1)C#N
C19H17NO2
C=CCOC1=CC=C(C=C1)C(CC(=O)C1=CC=CC=C1)C#N
null
4-oxo-4-phenyl-2-[4-(prop-2-en-1-yloxy)phenyl]butanenitrile
null
null
null
InChI=1S/C17H19Cl2NO3.C2H2O4/c18-15-7-4-8-16(19)17(15)22-10-9-20-11-13(21)12-23-14-5-2-1-3-6-14;3-1(4)2(5)6/h1-8,13,20-21H,9-12H2;(H,3,4)(H,5,6)
AYRLUAYLPNNZTL-UHFFFAOYSA-N
C1=CC=C(C=C1)OCC(CNCCOC2=C(C=CC=C2Cl)Cl)O.C(=O)(C(=O)O)O
C19H21Cl2NO7
C1=CC=C(C=C1)OCC(CNCCOC2=C(C=CC=C2Cl)Cl)O.C(=O)(C(=O)O)O
1-[2-(2,6-dichlorophenoxy)ethylamino]-3-phenoxypropan-2-ol;oxalic acid
1-{[2-(2,6-dichlorophenoxy)ethyl]amino}-3-phenoxypropan-2-ol; oxalic acid
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000346","CHEMONTID:0001030","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002564","...
null
null
InChI=1S/C11H9NO5S/c1-2-7-17-11(14)9-3-5-10(6-4-9)18(15,16)12-8-13/h2-6H,1,7H2
AYRMTZGZAGJKCC-UHFFFAOYSA-N
C=CCOC(=O)C1=CC=C(C=C1)[S](=O)(=O)N=C=O
C11H9NO5S
C=CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N=C=O
prop-2-enyl 4-isocyanatosulfonylbenzoate
prop-2-en-1-yl 4-(isocyanatosulfonyl)benzoate
{"alternativeparents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0004515","CHEMONTID:0000270","CHEMONTID:0001238","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0001350","intermediatenodes":[],"kingdom":...
{"de":2,"ep":4,"jp":1,"us":2}
null
InChI=1S/C22H30N2O2S/c1-26-19-4-2-14(3-5-19)13-24-6-7-27-22(24)21(25)23-20-17-9-15-8-16(11-17)12-18(20)10-15/h2-5,15-18,20,22H,6-13H2,1H3,(H,23,25)
AYROBWVDXCHHRG-UHFFFAOYSA-N
COC1=CC=C(CN2CCSC2C(=O)NC2C3CC4CC(C3)CC2C4)C=C1
C22H30N2O2S
COC1=CC=C(CN2CCSC2C(=O)NC2C3CC4CC(C3)CC2C4)C=C1
null
N-(adamantan-2-yl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2-carboxamide
null
null
null
InChI=1S/C16H12O3S/c1-19-11-8-6-10(7-9-11)15-14(16(17)18)12-4-2-3-5-13(12)20-15/h2-9H,1H3,(H,17,18)
AYRODQDXSXMREZ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(C(O)=O)C2=CC=CC=C2S1
C16H12O3S
COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3S2)C(=O)O
2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylic acid
2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylic acid
null
null
null
InChI=1S/C14H14N2O2/c15-13(17)11-8-4-5-9-12(11)16-14(18)10-6-2-1-3-7-10/h1-9,14,16,18H,(H2,15,17)
AYRRCDADPFHKAX-UHFFFAOYSA-N
NC(=O)C1=C(NC(O)C2=CC=CC=C2)C=CC=C1
C14H14N2O2
null
null
2-{[hydroxy(phenyl)methyl]amino}benzamide
null
null
null
InChI=1S/C12H17NO5S/c1-19(15,16)10-2-3-11-12(6-10)18-9(8-17-11)7-13-4-5-14/h2-3,6,9,13-14H,4-5,7-8H2,1H3
AYRSCENJQDTKKW-UHFFFAOYSA-N
CS(=O)(=O)C1=CC2=C(C=C1)OCC(O2)CNCCO
C12H17NO5S
CS(=O)(=O)C1=CC2=C(C=C1)OCC(O2)CNCCO
2-[(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethanol
2-{[(7-methanesulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino}ethan-1-ol
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0001386","CHEMONTID:0002448","CHEMONTID:0000505","CHEMONTID:0001897","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002702","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":1,"ep":2,"jp":2,"us":2,"wo":1}
null
InChI=1S/C21H23IN2O5S/c1-6-8-24-19(25)16(17(18(22)23-24)29-21(26)28-7-2)15-13-9-11(3)12(4)10-14(13)30-20(15)27-5/h9-10H,6-8H2,1-5H3
AYRSMHGPUAOEHU-UHFFFAOYSA-N
CCCN1N=C(I)C(OC(=O)OCC)=C(C2=C(OC)SC3=CC(C)=C(C)C=C23)C1=O
C21H23IN2O5S
null
null
ethyl 3-iodo-5-(2-methoxy-5,6-dimethyl-1-benzothiophen-3-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C18H14N2O2S/c19-9-10-2-1-3-11(8-10)15-14(21)5-4-13-16(15)12-6-7-23-17(12)18(22)20-13/h1-8,21H,9,19H2,(H,20,22)
AYRXNEZNZIKPNE-UHFFFAOYSA-N
NCC1=CC=CC(=C1)C1=C2C3=C(SC=C3)C(=O)NC2=CC=C1O
C18H14N2O2S
C1=CC(=CC(=C1)CN)C2=C(C=CC3=C2C4=C(C(=O)N3)SC=C4)O
9-[3-(aminomethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
9-[3-(aminomethyl)phenyl]-8-hydroxy-4H,5H-thieno[2,3-c]quinolin-4-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002348","CHEMONTID:0000057","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0000344","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0001160","CHEMONTID:0004646","CHEMONTID:0003899","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:000...
{"tw":2,"sg":1,"jp":2,"wo":1,"cn":1,"ep":2,"ca":1,"us":4}
null
InChI=1S/C30H22N6O2/c31-27-18-19(14-16-32-27)24-9-4-15-33-30(24)38-23-12-10-21(11-13-23)34-29-26-8-2-1-7-25(26)28(35-36-29)20-5-3-6-22(37)17-20/h1-18,37H,(H2,31,32)(H,34,36)
AYSKTTZCAYNDJA-UHFFFAOYSA-N
NC1=CC(=CC=N1)C1=C(OC2=CC=C(NC3=NN=C(C4=CC(O)=CC=C4)C4=C3C=CC=C4)C=C2)N=CC=C1
C30H22N6O2
NC1=CC(=CC=N1)C1=C(OC2=CC=C(NC3=NN=C(C4=CC(O)=CC=C4)C4=C3C=CC=C4)C=C2)N=CC=C1
null
3-{4-[(4-{[3,4'-bipyridin]-2'-yloxy}phenyl)amino]phthalazin-1-yl}phenol
null
null
null
InChI=1S/C26H23ClF2N4O6S/c1-14-8-16(33-26(35)31-25(34)22(32-33)24(28)29)9-18(27)23(14)39-21-10-20(19(11-30-21)38-13-36-2)40-12-15-4-6-17(37-3)7-5-15/h4-11,24H,12-13H2,1-3H3,(H,31,34,35)
AYSPDJYFUCQOAJ-UHFFFAOYSA-N
CC1=CC(=CC(=C1OC2=NC=C(C(=C2)SCC3=CC=C(C=C3)OC)OCOC)Cl)N4C(=O)NC(=O)C(=N4)C(F)F
C26H23ClF2N4O6S
CC1=CC(=CC(=C1OC2=NC=C(C(=C2)SCC3=CC=C(C=C3)OC)OCOC)Cl)N4C(=O)NC(=O)C(=N4)C(F)F
2-[3-chloro-4-[5-(methoxymethoxy)-4-[(4-methoxyphenyl)methylsulfanyl]pyridin-2-yl]oxy-5-methylphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
2-(3-chloro-4-{[5-(methoxymethoxy)-4-{[(4-methoxyphenyl)methyl]sulfanyl}pyridin-2-yl]oxy}-5-methylphenyl)-6-(difluoromethyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C18H21N3O6/c1-10-7-11(12-5-6-19-9-14(12)21(24)25)8-13-15(10)26-16(22)20(13)17(23)27-18(2,3)4/h5-6,8-10,13,15H,7H2,1-4H3/t10-,13+,15-/m1/s1
AYSRDSYGNLSIPD-VDDDLEKWSA-N
[H][C@]12OC(=O)N(C(=O)OC(C)(C)C)[C@@]1([H])C=C(C[C@H]2C)C1=CC=NC=C1[N](=O)=O
C18H21N3O6
null
null
tert-butyl (3aS,7R,7aR)-7-methyl-5-(3-nitropyridin-4-yl)-2-oxo-2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate
null
null
null
InChI=1S/C16H12ClFN2O2S/c1-22-9-20-7-14(16(21)10-2-3-23-8-10)15(19-20)11-4-12(17)6-13(18)5-11/h2-8H,9H2,1H3
AYSUJRBBQFANIY-UHFFFAOYSA-N
COCN1C=C(C(=O)C2=CSC=C2)C(=N1)C1=CC(Cl)=CC(F)=C1
C16H12ClFN2O2S
null
null
3-(3-chloro-5-fluorophenyl)-1-(methoxymethyl)-4-(thiophene-3-carbonyl)-1H-pyrazole
null
null
null
InChI=1S/C21H18ClN3O4/c1-28-20(26)16-6-4-3-5-15(16)19-23-10-9-18(25-19)13-7-8-17(22)14(11-13)12-24-21(27)29-2/h3-11H,12H2,1-2H3,(H,24,27)
AYSVIQIUXXVDIQ-UHFFFAOYSA-N
COC(=O)NCC1=C(Cl)C=CC(=C1)C1=NC(=NC=C1)C1=C(C=CC=C1)C(=O)OC
C21H18ClN3O4
null
null
methyl 2-[4-(4-chloro-3-{[(methoxycarbonyl)amino]methyl}phenyl)pyrimidin-2-yl]benzoate
null
null
null
InChI=1S/C20H18F3N5O/c1-11-5-7-24-9-12(11)13-6-8-28-10-25-27-18(28)20(13,2)19(29)26-15-4-3-14(21)16(22)17(15)23/h3-5,7,9-10,13H,6,8H2,1-2H3,(H,26,29)
AYSVZNQUIQUCDO-UHFFFAOYSA-N
CC1=CC=NC=C1C1CCN2C=NN=C2C1(C)C(=O)NC1=C(F)C(F)=C(F)C=C1
C20H18F3N5O
null
null
8-methyl-7-(4-methylpyridin-3-yl)-N-(2,3,4-trifluorophenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
null
null
null
InChI=1S/C15H16N4O9/c1-6(20)25-5-10-13(26-7(2)21)15(27-8(3)22)14(28-10)11-12(19(23)24)9(4-16)17-18-11/h10,13-15H,5H2,1-3H3,(H,17,18)/t10-,13+,14+,15-/m1/s1
AYSXJZRPTIRKRK-SDJAHQOYSA-N
CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)C1=C(C(=NN1)C#N)[N](=O)=O
C15H16N4O9
CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)C1=C(C(=NN1)C#N)N(=O)=O
null
[(2R,3S,4S,5S)-3,4-bis(acetyloxy)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate
null
null
null
InChI=1S/C29H28ClF2IN7O7P/c1-45-48(44,46-2)13-21(41)47-14-39-24-15(12-35-39)10-18(33)23(22(24)28(43)37-29(7-8-29)16-5-6-16)36-27(42)20-11-19(25(31)32)38-40(20)26-17(30)4-3-9-34-26/h3-4,9-12,16,25H,5-8,13-14H2,1-2H3,(H,36,42)(H,37,43)
AYSXLGFPTGJSIR-UHFFFAOYSA-N
CO[P](=O)(CC(=O)OCN1N=CC2=CC(I)=C(NC(=O)C3=CC(=NN3C3=C(Cl)C=CC=N3)C(F)F)C(C(=O)NC3(CC3)C3CC3)=C12)OC
C29H28ClF2IN7O7P
null
null
[7-({[1,1'-bi(cyclopropane)]-1-yl}carbamoyl)-6-[1-(3-chloropyridin-2-yl)-3-(difluoromethyl)-1H-pyrazole-5-amido]-5-iodo-1H-indazol-1-yl]methyl 2-(dimethoxyphosphoryl)acetate
null
null
null
InChI=1S/C18H18F2N2O4.ClH/c19-13-5-11-15(14(20)17(13)26-8-9-3-4-21-6-9)22(10-1-2-10)7-12(16(11)23)18(24)25;/h5,7,9-10,21H,1-4,6,8H2,(H,24,25);1H
AYSZMEAMYQEZJD-UHFFFAOYSA-N
Cl.OC(=O)C1=CN(C2CC2)C2=C(F)C(OCC3CCNC3)=C(F)C=C2C1=O
C18H19ClF2N2O4
null
null
1-cyclopropyl-6,8-difluoro-4-oxo-7-[(pyrrolidin-3-yl)methoxy]-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
null
null
null
InChI=1S/C17H16F4N2O2/c1-10-7-22-16(23-8-10)25-14-3-2-13(18)15(19)12(14)9-24-5-4-11-6-17(11,20)21/h2-3,7-8,11H,4-6,9H2,1H3
AYTABOYUMSCWMT-UHFFFAOYSA-N
CC1=CN=C(OC2=C(COCCC3CC3(F)F)C(F)=C(F)C=C2)N=C1
C17H16F4N2O2
null
null
2-(2-{[2-(2,2-difluorocyclopropyl)ethoxy]methyl}-3,4-difluorophenoxy)-5-methylpyrimidine
null
null
null
InChI=1S/C26H31N3O3/c1-16(2)20-14-28(26(32)27-13-19-11-6-5-7-12-19)15-21-24(30)23(25(31)29(20)21)22-17(3)9-8-10-18(22)4/h5-12,16,20-21,30H,13-15H2,1-4H3,(H,27,32)
AYTDCOSAZHAFBN-UHFFFAOYSA-N
CC(C)C1CN(CC2N1C(=O)C(=C2O)C1=C(C)C=CC=C1C)C(=O)NCC1=CC=CC=C1
C26H31N3O3
null
null
N-benzyl-7-(2,6-dimethylphenyl)-8-hydroxy-6-oxo-4-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C21H14F3N7O6S2/c1-37-12-6-25-16(26-7-12)11-3-4-15-29-18(20(30(15)9-11)38(2,33)34)31-10-28-17-14(19(31)32)5-13(8-27-17)39(35,36)21(22,23)24/h3-10H,1-2H3
AYTHBGKJIVFMET-UHFFFAOYSA-N
COC1=CN=C(N=C1)C1=CN2C(C=C1)=NC(N1C=NC3=NC=C(C=C3C1=O)[S](=O)(=O)C(F)(F)F)=C2[S](C)(=O)=O
C21H14F3N7O6S2
null
null
3-[3-methanesulfonyl-6-(5-methoxypyrimidin-2-yl)imidazo[1,2-a]pyridin-2-yl]-6-trifluoromethanesulfonyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C23H20BrNO4/c1-28-18-7-9-23(15(10-18)13-26)29-14-17(27)12-25-21-5-3-2-4-19(21)20-11-16(24)6-8-22(20)25/h2-11,13,17,27H,12,14H2,1H3
AYTHQHVODXXMSC-UHFFFAOYSA-N
COC1=CC(C=O)=C(OCC(O)CN2C3=CC=CC=C3C3=CC(Br)=CC=C23)C=C1
C23H20BrNO4
null
null
2-[3-(3-bromo-9H-carbazol-9-yl)-2-hydroxypropoxy]-5-methoxybenzaldehyde
null
null
null
InChI=1S/C20H34O/c1-11-20(19(8,9)10)12-14(17(2,3)4)16(21)15(13-20)18(5,6)7/h12-13H,11H2,1-10H3
AYTJNZSVUYUQLI-UHFFFAOYSA-N
CCC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
C20H34O
CCC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
null
2,4,6-tri-tert-butyl-4-ethylcyclohexa-2,5-dien-1-one
null
null
null
InChI=1S/C15H12FN5O/c16-11-6-8-12(9-7-11)21-14(10-4-2-1-3-5-10)13(19-20-21)15(22)18-17/h1-9H,17H2,(H,18,22)
AYTJSGRMIVNSMZ-UHFFFAOYSA-N
NNC(=O)C1=C(N(N=N1)C1=CC=C(F)C=C1)C1=CC=CC=C1
C15H12FN5O
null
null
1-(4-fluorophenyl)-5-phenyl-1H-1,2,3-triazole-4-carbohydrazide
null
null
null
InChI=1S/C49H72N12O13S2/c1-26(2)18-35(58-47(71)37(20-28-22-53-32-9-5-4-8-30(28)32)55-41(65)23-54-43(67)38(24-62)60-42(66)31(51)21-40(52)64)45(69)59-36(19-27-11-13-29(63)14-12-27)46(70)61-39(25-75)48(72)56-33(15-17-76-3)44(68)57-34(49(73)74)10-6-7-16-50/h4-5,8-9,11-14,22,26,31,33-39,53,62-63,75H,6-7,10,15-21,23-25,50-51...
AYTOOFXQNGOMRN-BUGSXBMSSA-N
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C49H72N12O13S2
null
null
(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanamido]-4-(methylsulfanyl)butanamido]hexanoic acid
null
null
null
InChI=1S/C13H14N2O/c1-10-4-3-7-15-13(10)16-12-6-2-5-11(8-12)9-14/h2-8H,9,14H2,1H3
AYTPMLKTJPDBAT-UHFFFAOYSA-N
CC1=C(OC2=CC(CN)=CC=C2)N=CC=C1
C13H14N2O
CC1=C(N=CC=C1)OC2=CC=CC(=C2)CN
[3-(3-methylpyridin-2-yl)oxyphenyl]methanamine
1-{3-[(3-methylpyridin-2-yl)oxy]phenyl}methanamine
{"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002673","CHEMONTID:0004152","CHEMONTID:0003899","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002463","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ep":1,"us":8,"wo":1}
null
InChI=1S/C22H22Cl2F3N3O5/c1-4-7-11-29-20(33)16(18(19(24)28-29)35-15(32)6-3)21(34)30(14(31)5-2)13-10-8-9-12(17(13)23)22(25,26)27/h8-10H,4-7,11H2,1-3H3
AYTSUUZEGSJCJC-UHFFFAOYSA-N
CCCCN1N=C(Cl)C(OC(=O)CC)=C(C(=O)N(C(=O)CC)C2=C(Cl)C(=CC=C2)C(F)(F)F)C1=O
C22H22Cl2F3N3O5
null
null
1-butyl-3-chloro-5-({N-[2-chloro-3-(trifluoromethyl)phenyl]propanamido}carbonyl)-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C21H19F4N3O6S/c1-2-35(32)6-5-33-19(29)9-14(12-3-4-16(22)17(23)7-12)15(10-26)13-8-18(28(30)31)20(27-11-13)34-21(24)25/h3-4,7-8,11,14-15,21H,2,5-6,9H2,1H3/t14-,15+,35?/m1/s1
AYTXPNOTMQBDDH-VVRWCHMWSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(OC(F)F)C(=C1)[N](=O)=O)C1=CC(F)=C(F)C=C1
C21H19F4N3O6S
null
null
2-(ethanesulfinyl)ethyl (3S,4R)-4-cyano-4-[6-(difluoromethoxy)-5-nitropyridin-3-yl]-3-(3,4-difluorophenyl)butanoate
null
null
null
InChI=1S/C59H44N4O/c1-59(2,3)51-26-24-39(25-27-51)48-34-49(36-50(35-48)58-61-53-37-45-18-10-11-19-46(45)38-54(53)64-58)44-22-12-20-42(32-44)43-21-13-23-47(33-43)57-62-55(40-14-6-4-7-15-40)56(41-16-8-5-9-17-41)63(57)52-28-30-60-31-29-52/h4-38H,1-3H3/i1D3,2D3,3D3
AYTXRQCHRRRAEE-GQALSZNTSA-N
[2H]C([2H])([2H])C(C1=CC=C(C=C1)C1=CC(=CC(=C1)C1=NC2=CC3=CC=CC=C3C=C2O1)C1=CC=CC(=C1)C1=CC=CC(=C1)C1=NC(=C(N1C1=CC=NC=C1)C1=CC=CC=C1)C1=CC=CC=C1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
C59H44N4O
null
null
4-[2-(3'-{4'-[2-(²H₃)methyl(1,1,1,3,3,3-²H₆)propan-2-yl]-5-{naphtho[2,3-d][1,3]oxazol-2-yl}-[1,1'-biphenyl]-3-yl}-[1,1'-biphenyl]-3-yl)-4,5-diphenyl-1H-imidazol-1-yl]pyridine
null
null
null
InChI=1S/C18H17F5N4O/c1-3-11(26-17-25-8(2)14(15(19)20)16(24)27-17)13-7-9-10(18(21,22)23)5-4-6-12(9)28-13/h4-7,11,15H,3H2,1-2H3,(H3,24,25,26,27)
AYUCUENGTRITKM-UHFFFAOYSA-N
CCC(NC1=NC(N)=C(C(F)F)C(C)=N1)C1=CC2=C(C=CC=C2O1)C(F)(F)F
C18H17F5N4O
CCC(NC1=NC(N)=C(C(F)F)C(C)=N1)C1=CC2=C(C=CC=C2O1)C(F)(F)F
null
5-(difluoromethyl)-6-methyl-N2-{1-[4-(trifluoromethyl)-1-benzofuran-2-yl]propyl}pyrimidine-2,4-diamine
null
null
null
InChI=1S/C16H12F3NO2/c17-16(18,19)15(12-4-2-1-3-5-12)10-14(20-22-15)11-6-8-13(21)9-7-11/h1-9,21H,10H2
AYUHGGRIOIANMV-UHFFFAOYSA-N
OC1=CC=C(C=C1)C1=NOC(C1)(C1=CC=CC=C1)C(F)(F)F
C16H12F3NO2
OC1=CC=C(C=C1)C1=NOC(C1)(C1=CC=CC=C1)C(F)(F)F
null
4-[5-phenyl-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenol
null
null
null
InChI=1S/C55H38N2O2/c1-54(2)41-18-6-7-19-42(41)55(43-20-8-12-25-48(43)56(3)49-26-13-9-21-44(49)55)50-36(17-14-22-45(50)54)34-29-27-33(28-30-34)35-31-39-51-40(32-35)53(59)38-16-5-11-24-47(38)57(51)46-23-10-4-15-37(46)52(39)58/h4-32H,1-3H3
AYUMIXKMWDTBCV-UHFFFAOYSA-N
CN1C2=CC=CC=C2C2(C3=CC=CC=C13)C1=CC=CC=C1C(C)(C)C1=CC=CC(C3=CC=C(C=C3)C3=CC4=C5N(C6=CC=CC=C6C(=O)C5=C3)C3=CC=CC=C3C4=O)=C21
C55H38N2O2
CN1C2=CC=CC=C2C2(C3=CC=CC=C13)C1=CC=CC=C1C(C)(C)C1=CC=CC(C3=CC=C(C=C3)C3=CC4=C5N(C6=CC=CC=C6C(=O)C5=C3)C3=CC=CC=C3C4=O)=C21
null
11-(4-{10,10',10'-trimethyl-10H,10'H-spiro[acridine-9,9'-anthracen]-1'-yl}phenyl)-1-azapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione
null
null
null
InChI=1S/C25H20F3NOS2/c1-30-19-7-9-24(22(28)15-19)31-11-10-25(29-23-14-18(26)6-8-21(23)27)32-20-12-16-4-2-3-5-17(16)13-20/h2-11,14-15,20H,12-13H2,1H3/b11-10+,29-25?
AYUNAHXYYBKHRQ-JKYALCHMSA-N
COC1=CC(F)=C(S\C=C\C(SC2CC3=CC=CC=C3C2)=NC2=C(F)C=CC(F)=C2)C=C1
C25H20F3NOS2
null
null
(2E)-N-(2,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-ylsulfanyl)-3-[(2-fluoro-4-methoxyphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C30H39N/c1-28(2,3)22-12-10-21(11-13-22)26-20-24(30(7,8)9)16-19-27(26)31-25-17-14-23(15-18-25)29(4,5)6/h10-20,31H,1-9H3/i10D,11D,12D,13D
AYUNIYLEXPIRMA-ZGAVCIBUSA-N
[2H]C1=C(C(=C(C(=C1C2=C(C=CC(=C2)C(C)(C)C)NC3=CC=C(C=C3)C(C)(C)C)[2H])[2H])C(C)(C)C)[2H]
C30H39N
CC(C)(C)C1=CC=C(C=C1)C2=C(C=CC(=C2)C(C)(C)C)NC3=CC=C(C=C3)C(C)(C)C
4-tert-butyl-N-(4-tert-butylphenyl)-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)aniline
4',5-di-tert-butyl-N-(4-tert-butylphenyl)(2',3',5',6'-²H₄)-[1,1'-biphenyl]-2-amine
null
null
null
InChI=1S/C25H27FN4O4S/c1-5-8-16-9-7-10-20(30-25(31)29(3)27-28-30)18(16)14-33-21-12-11-17(13-22(21)32-4)23-19(26)15-34-24(23)35-6-2/h7,9-13,15H,5-6,8,14H2,1-4H3
AYUPZKFSFNVLBT-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(OC)C=C(C=C1)C1=C(OC=C1F)SCC
C25H27FN4O4S
null
null
1-[2-({4-[2-(ethylsulfanyl)-4-fluorofuran-3-yl]-2-methoxyphenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H21BrN2O/c1-16(13-4-2-12(15)3-5-13)10-11-17-8-6-14(18)7-9-17/h2-5,14,18H,6-11H2,1H3
AYURYONRKNHQTR-UHFFFAOYSA-N
CN(CCN1CCC(CC1)O)C2=CC=C(C=C2)Br
C14H21BrN2O
CN(CCN1CCC(CC1)O)C2=CC=C(C=C2)Br
1-[2-(4-bromo-N-methylanilino)ethyl]piperidin-4-ol
1-{2-[(4-bromophenyl)(methyl)amino]ethyl}piperidin-4-ol
null
null
null
InChI=1S/C23H18BrCl2F6N3O4/c1-2-18-34-21(39-35-18)14-10-13(36-7-4-17(25)26)11-15(24)20(14)38-6-3-5-37-19-9-12(22(27,28)29)8-16(33-19)23(30,31)32/h4,8-11H,2-3,5-7H2,1H3
AYUYOWAOTHCYAT-UHFFFAOYSA-N
CCC1=NOC(=N1)C1=C(OCCCOC2=CC(=CC(=N2)C(F)(F)F)C(F)(F)F)C(Br)=CC(OCC=C(Cl)Cl)=C1
C23H18BrCl2F6N3O4
null
null
2-(3-{2-bromo-4-[(3,3-dichloroprop-2-en-1-yl)oxy]-6-(3-ethyl-1,2,4-oxadiazol-5-yl)phenoxy}propoxy)-4,6-bis(trifluoromethyl)pyridine
null
null
null
InChI=1S/C27H25F2N7O/c1-15-24-21(9-10-30-15)32-36(17-5-6-20(28)18(13-17)16-3-4-16)26(24)35-12-11-34(27(35)37)23-8-7-22-19(25(23)29)14-31-33(22)2/h5-8,11-16,30H,3-4,9-10H2,1-2H3/t15-/m0/s1
AYUYZTDWPWNYSO-HNNXBMFYSA-N
C[C@H]1C2=C(N(N=C2CCN1)C3=CC(=C(C=C3)F)C4CC4)N5C=CN(C5=O)C6=C(C7=C(C=C6)N(N=C7)C)F
C27H25F2N7O
CC1C2=C(N(N=C2CCN1)C3=CC(=C(C=C3)F)C4CC4)N5C=CN(C5=O)C6=C(C7=C(C=C6)N(N=C7)C)F
1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2,3-dihydro-1H-imidazol-2-one
null
null
null
InChI=1S/C19H16ClF7N4O4S2/c1-28-37(34,35)14-4-3-5-29-15(14)31-9-30(2)12-7-11(20)13(6-10(12)16(31)32)36(33)8-17(21,22)18(23,24)19(25,26)27/h3-7,28H,8-9H2,1-2H3
AYUZTBQRYAKNKE-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=CC=C1)N1CN(C)C2=CC(Cl)=C(C=C2C1=O)[S](=O)CC(F)(F)C(F)(F)C(F)(F)F
C19H16ClF7N4O4S2
null
null
2-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutanesulfinyl)-1-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N-methylpyridine-3-sulfonamide
null
null
null
InChI=1S/C22H19ClN2O6S/c1-32(29,30)18-9-8-12(22(28)20-15(26)6-4-7-16(20)27)21(23)19(18)14-11-17(31-25-14)13-5-2-3-10-24-13/h2-3,5,8-10,17,26H,4,6-7,11H2,1H3
AYVAJBCLEKHTEQ-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C2=NOC(C2)C2=CC=CC=N2)C(Cl)=C(C=C1)C(=O)C1=C(O)CCCC1=O
C22H19ClN2O6S
null
null
2-{2-chloro-4-methanesulfonyl-3-[5-(pyridin-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]benzoyl}-3-hydroxycyclohex-2-en-1-one
null
null
null