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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C25H36O7/c1-14(26)32-20-11-17-18(23(3)7-4-16(27)12-25(20,23)30)5-8-22(2)19(17)6-9-24(22,29)15-10-21(28)31-13-15/h10,16-20,27,29-30H,4-9,11-13H2,1-3H3/t16-,17+,18-,19-,20+,22-,23+,24-,25-/m0/s1
AICIDYVCLPNBHD-CNQIEXDWSA-N
[H][C@@]12CC[C@](O)(C3=CC(=O)OC3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](OC(C)=O)[C@@]2(O)C[C@@H](O)CC[C@]12C
C25H36O7
[H]C12CCC(O)(C3=CC(=O)OC3)C1(C)CCC1([H])C2([H])CC(OC(C)=O)C2(O)CC(O)CCC12C
[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-3,5,17-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
(1R,3aS,3bS,5R,5aR,7S,9aR,9bS,11aS)-1,5a,7-trihydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl acetate
null
null
null
InChI=1S/C19H21FIN3O/c1-23-8-10-24(11-9-23)13-14-2-4-15(5-3-14)19(25)22-16-6-7-17(20)18(21)12-16/h2-7,12H,8-11,13H2,1H3,(H,22,25)
AICKLYKUSIXTLM-UHFFFAOYSA-N
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(I)=C(F)C=C2)CC1
C19H21FIN3O
null
null
N-(4-fluoro-3-iodophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
null
null
null
InChI=1S/C17H27NO3Si/c1-17(2,3)22(5,6)21-13-8-7-10-14-11-9-12-15(18-14)16(19)20-4/h7,9-12H,8,13H2,1-6H3
AICQEPPZALXGAF-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OCCC=CC1=NC(=CC=C1)C(=O)OC
C17H27NO3Si
CC(C)(C)[Si](C)(C)OCCC=CC1=NC(=CC=C1)C(=O)OC
methyl 6-[4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyridine-2-carboxylate
methyl 6-{4-[(tert-butyldimethylsilyl)oxy]but-1-en-1-yl}pyridine-2-carboxylate
null
null
null
InChI=1S/C20H18F2N4O6S/c1-2-33-6-5-32-19(27)9-14(12-3-4-17(25(28)29)16(21)7-12)15(10-23)13-8-18(26(30)31)20(22)24-11-13/h3-4,7-8,11,14-15H,2,5-6,9H2,1H3/t14-,15-/m1/s1
AICQGQWZHLNAFJ-PTTDRDKLSA-N
CCSCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(F)C(=C1)[N](=O)=O)C1=CC(F)=C(C=C1)[N](=O)=O
C20H18F2N4O6S
null
null
2-(ethylsulfanyl)ethyl (3S,4S)-4-cyano-3-(3-fluoro-4-nitrophenyl)-4-(6-fluoro-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C13H6Br2F2N4O2/c14-7-1-2-18-9(11-8(15)5-21-23-11)10(7)22-13-19-3-6(4-20-13)12(16)17/h1-5,12H
AICRCLKMHQSLHN-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=CC=C2Br)C2=C(Br)C=NO2)N=C1
C13H6Br2F2N4O2
null
null
2-{[4-bromo-2-(4-bromo-1,2-oxazol-5-yl)pyridin-3-yl]oxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C27H37N5O5/c1-17(2)15-32-12-9-19(26(34)30-36)21(13-25(32)33)27(35)31-10-7-18(8-11-31)16-37-23-14-24(28)29-22-6-4-3-5-20(22)23/h3-6,14,17-19,21,36H,7-13,15-16H2,1-2H3,(H2,28,29)(H,30,34)/t19-,21-/m0/s1
AICVUATZIOSXBA-FPOVZHCZSA-N
CC(C)CN1CC[C@@H]([C@H](CC1=O)C(=O)N1CCC(COC2=CC(N)=NC3=C2C=CC=C3)CC1)C(=O)NO
C27H37N5O5
CC(C)CN1CCC(C(CC1=O)C(=O)N1CCC(COC2=CC(N)=NC3=C2C=CC=C3)CC1)C(=O)NO
null
(4S,5S)-5-(4-{[(2-aminoquinolin-4-yl)oxy]methyl}piperidine-1-carbonyl)-N-hydroxy-1-(2-methylpropyl)-7-oxoazepane-4-carboxamide
null
null
null
InChI=1S/C28H22BrF3N2O8S/c29-16-7-13(26(35)36)8-20-22(16)33-27(43-20)40-19-11-39-24-18(10-38-25(19)24)37-9-15-21(34-42-23(15)12-5-6-12)14-3-1-2-4-17(14)41-28(30,31)32/h1-4,7-8,12,18-19,24-25H,5-6,9-11H2,(H,35,36)/t18-,19-,24-,25-/m1/s1
AICWSUCUFQFUSW-PIYXRGFCSA-N
[H][C@]12OC[C@@H](OC3=NC4=C(Br)C=C(C=C4S3)C(O)=O)[C@@]1([H])OC[C@H]2OCC1=C(ON=C1C1=C(OC(F)(F)F)C=CC=C1)C1CC1
C28H22BrF3N2O8S
[H]C12OCC(OC3=NC4=C(Br)C=C(C=C4S3)C(O)=O)C1([H])OCC2OCC1=C(ON=C1C1=C(OC(F)(F)F)C=CC=C1)C1CC1
null
2-{[(3R,3aR,6R,6aR)-6-({5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}-4-bromo-1,3-benzothiazole-6-carboxylic acid
null
null
null
InChI=1S/C8H11O2.3C4H9.Sn/c1-9-7-5-3-4-6-8-10-2;3*1-3-4-2;/h5H,7-8H2,1-2H3;3*1,3-4H2,2H3;
AICXRHOIWJYZFN-UHFFFAOYSA-N
CCCC[Sn](CCCC)(CCCC)/C(=C/COC)/C#CCOC
C20H38O2Sn
CCCC[Sn](CCCC)(CCCC)C(=CCOC)C#CCOC
tributyl-[(E)-1,6-dimethoxyhex-2-en-4-yn-3-yl]stannane
tributyl[(2Z)-1,6-dimethoxyhex-2-en-4-yn-3-yl]stannane
{"alternativeParents":["CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004072","intermediateNodes":["CHEMONTID:0004066"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001524","substituents":["Trialkyltin","Ether","Dialkyl ether","Organic oxyg...
null
null
InChI=1S/C24H29FN2O2.C4H4O4/c1-17-14-18(15-19-16-24(2,3)29-23(17)19)22(28)8-9-26-10-12-27(13-11-26)21-6-4-20(25)5-7-21;5-3(6)1-2-4(7)8/h4-7,14-15H,8-13,16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
AICYIHFHUIRWLY-BTJKTKAUSA-N
OC(=O)\C=C/C(O)=O.CC1=C2OC(C)(C)CC2=CC(=C1)C(=O)CCN1CCN(CC1)C1=CC=C(F)C=C1
C28H33FN2O6
null
null
(2Z)-but-2-enedioic acid; 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2,2,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
null
null
null
InChI=1S/C12H18O2/c13-11-9-5-1-2-6-10(9)12(14-11)7-3-4-8-12/h9-10H,1-8H2/t9-,10+/m0/s1
AIDNRMNKLQQOMO-VHSXEESVSA-N
[H][C@]12CCCC[C@@]1([H])C1(CCCC1)OC2=O
C12H18O2
[H]C12CCCCC1([H])C1(CCCC1)OC2=O
null
(3aS,7aR)-hexahydro-3H-spiro[2-benzofuran-1,1'-cyclopentan]-3-one
null
null
null
InChI=1S/C19H13ClF2N2O2/c1-2-7-26-18(25)8-13(12-5-3-4-6-16(12)21)14(9-23)15-10-24-11-17(22)19(15)20/h1,3-6,10-11,13-14H,7-8H2/t13-,14+/m1/s1
AIDRAYJCDDNWQO-KGLIPLIRSA-N
FC1=C(Cl)C(=CN=C1)[C@@H](C#N)[C@H](CC(=O)OCC#C)C1=C(F)C=CC=C1
C19H13ClF2N2O2
null
null
prop-2-yn-1-yl (3S,4S)-4-(4-chloro-5-fluoropyridin-3-yl)-4-cyano-3-(2-fluorophenyl)butanoate
null
null
null
InChI=1S/C20H33NO2/c1-6-9-10-11-12-13-14-18-16(4)21-19(8-3)17(7-2)20(18)23-15-22-5/h9-10H,6-8,11-15H2,1-5H3
AIDUWIGCNDKKJR-UHFFFAOYSA-N
CCC=CCCCCC1=C(C)N=C(CC)C(CC)=C1OCOC
C20H33NO2
null
null
2,3-diethyl-4-(methoxymethoxy)-6-methyl-5-(oct-5-en-1-yl)pyridine
null
null
null
InChI=1S/2C15H19.2Cl.Zr/c2*1-2-4-14(3-1)15-8-11-5-12(9-15)7-13(6-11)10-15;;;/h2*1-4,11-13H,5-10H2;;;/q4*-1;+4
AIDWZRGXTXPEHT-UHFFFAOYSA-N
[Zr+4]123456789([Cl-])([Cl-])[CH]%10=[CH]1[C-]2([CH]3=[CH]4%10)C12CC3CC(CC(C3)C1)C2.C1C2CC3CC1CC(C2)(C3)[C-]51[CH]6=[CH]7[CH]8=[CH]91 |c:3,9,41,45,(3.42,7.37,;6.24,7.37,;.6,7.37,;.08,12.62,;3.42,14.79,;6.83,12.62,;4.69,11.38,;2.21,11.38,;8.24,12.62,;8.24,11.08,;9.56,10.31,;8.79,11.63,;8.79,13.17,;10.33,13.17,;11.1,11.8...
C30H38Cl2Zr
[Zr+4]123456789([Cl-])([Cl-])[CH]%10=[CH]1[C-]2([CH]3=[CH]4%10)C12CC3CC(CC(C3)C1)C2.C1C2CC3CC1CC(C2)(C3)[C-]51[CH]6=[CH]7[CH]8=[CH]91
null
null
null
null
null
InChI=1S/C5H7IN2O/c1-8-3-4(6)5(7-8)9-2/h3H,1-2H3
AIDXGISQQWFIIP-UHFFFAOYSA-N
CN1C=C(C(=N1)OC)I
C5H7IN2O
CN1C=C(C(=N1)OC)I
4-iodo-3-methoxy-1-methylpyrazole
4-iodo-3-methoxy-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C25H31N7O2/c1-14(2)21(26)13-25(24-29-31-32-30-24)19-9-7-17(22(33)27-3)11-15(19)5-6-16-12-18(23(34)28-4)8-10-20(16)25/h7-12,14,21H,5-6,13,26H2,1-4H3,(H,27,33)(H,28,34)(H,29,30,31,32)/t21-/m1/s1
AIDYLQGZZNUVNU-OAQYLSRUSA-N
CC(C)[C@@H](CC1(C2=C(CCC3=C1C=CC(=C3)C(=O)NC)C=C(C=C2)C(=O)NC)C4=NNN=N4)N
C25H31N7O2
CC(C)C(CC1(C2=C(CCC3=C1C=CC(=C3)C(=O)NC)C=C(C=C2)C(=O)NC)C4=NNN=N4)N
2-[(2R)-2-amino-3-methylbutyl]-6-N,13-N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
2-[(2R)-2-amino-3-methylbutyl]-N6,N13-dimethyl-2-(1H-1,2,3,4-tetrazol-5-yl)tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-6,13-dicarboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"substituents":["Dibenzocycloheptene","Aralkylamine","Azole","Heteroaroma...
{"ep":1,"us":4}
null
InChI=1S/C16H11F3I2N4S/c1-8-3-4-9(5-12(8)26-16(17,18)19)15-23-14(24-25(15)2)13-10(20)6-22-7-11(13)21/h3-7H,1-2H3
AIDZJGHXUFISMJ-UHFFFAOYSA-N
CN1N=C(N=C1C1=CC(SC(F)(F)F)=C(C)C=C1)C1=C(I)C=NC=C1I
C16H11F3I2N4S
null
null
3,5-diiodo-4-(1-methyl-5-{4-methyl-3-[(trifluoromethyl)sulfanyl]phenyl}-1H-1,2,4-triazol-3-yl)pyridine
null
null
null
InChI=1S/C18H16N2O5/c1-23-12-4-5-13(15(9-12)20(21)22)18-14-10-17(25-3)16(24-2)8-11(14)6-7-19-18/h4-10H,1-3H3
AIEBHEPWAHAWGJ-UHFFFAOYSA-N
COC1=CC(=C(C=C1)C1=NC=CC2=C1C=C(OC)C(OC)=C2)[N](=O)=O
C18H16N2O5
null
null
6,7-dimethoxy-1-(4-methoxy-2-nitrophenyl)isoquinoline
null
null
null
InChI=1S/C27H31FN6O2S/c1-5-14-33-21(6-2)25(28)26(29-33)18-12-13-23(19(15-18)17-10-11-17)36-16-20-22(8-7-9-24(20)37-4)34-27(35)32(3)30-31-34/h7-9,12-13,15,17H,5-6,10-11,14,16H2,1-4H3
AIECEBWGEAGUAD-UHFFFAOYSA-N
CCCN1N=C(C(F)=C1CC)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C27H31FN6O2S
null
null
1-(2-{[2-cyclopropyl-4-(5-ethyl-4-fluoro-1-propyl-1H-pyrazol-3-yl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H33N3O8/c1-8-37-19-12-10-9-11-17(19)20(38-15(2)3)14-29-22-21(16(4)13-18(28-22)24(32)36-7)23(31)30(26(29)35)27(5,6)25(33)34/h9-13,15,20H,8,14H2,1-7H3,(H,33,34)
AIEFLNXLXXDIDR-UHFFFAOYSA-N
CCOC1=C(C=CC=C1)C(CN1C(=O)N(C(=O)C2=C(C)C=C(N=C12)C(=O)OC)C(C)(C)C(O)=O)OC(C)C
C27H33N3O8
CCOC1=C(C=CC=C1)C(CN1C(=O)N(C(=O)C2=C(C)C=C(N=C12)C(=O)OC)C(C)(C)C(O)=O)OC(C)C
null
2-{1-[2-(2-ethoxyphenyl)-2-(propan-2-yloxy)ethyl]-7-(methoxycarbonyl)-5-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-3-yl}-2-methylpropanoic acid
null
null
null
InChI=1S/C105H168N32O27S/c1-56(2)44-72(95(156)129-70(35-36-81(108)142)93(154)134-77(102(163)164)46-58(5)6)123-83(144)51-119-101(162)80-30-21-42-137(80)84(145)52-120-88(149)66(27-18-39-115-103(109)110)126-97(158)75(47-61-22-12-10-13-23-61)124-82(143)50-118-89(150)74(49-63-31-33-64(141)34-32-63)131-86(147)60(8)122-90(151...
AIEFSBJCVMBPFZ-BUUQRKEISA-N
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(...
C105H168N32O27S
null
null
(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-ca...
null
null
null
InChI=1S/C17H17IN4OS/c1-2-21-16(19)10-14(20-21)15-9-8-13(18)17(24)22(15)23-11-12-6-4-3-5-7-12/h3-10H,2,11,19H2,1H3
AIEMSIXOJYAAGI-UHFFFAOYSA-N
CCN1N=C(C=C1N)C1=CC=C(I)C(=S)N1OCC1=CC=CC=C1
C17H17IN4OS
null
null
6-(5-amino-1-ethyl-1H-pyrazol-3-yl)-1-(benzyloxy)-3-iodo-1,2-dihydropyridine-2-thione
null
null
null
InChI=1S/C17H13Cl2F3N4OS/c1-9(24-16(27)15-11(2-5-28-15)17(20,21)22)6-10-7-13(19)14(8-12(10)18)26-4-3-23-25-26/h2-5,7-9H,6H2,1H3,(H,24,27)
AIEOIHQXLVTZRR-UHFFFAOYSA-N
CC(CC1=CC(Cl)=C(C=C1Cl)N1C=CN=N1)NC(=O)C1=C(C=CS1)C(F)(F)F
C17H13Cl2F3N4OS
null
null
N-{1-[2,5-dichloro-4-(1H-1,2,3-triazol-1-yl)phenyl]propan-2-yl}-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C24H23N5OS/c1-17(2)18-8-10-20(11-9-18)26-22(30)16-31-24-28-27-23(19-12-14-25-15-13-19)29(24)21-6-4-3-5-7-21/h3-15,17H,16H2,1-2H3,(H,26,30)
AIEOJNPXLFRJKU-UHFFFAOYSA-N
CC(C)C1=CC=C(NC(=O)CSC2=NN=C(N2C2=CC=CC=C2)C2=CC=NC=C2)C=C1
C24H23N5OS
CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
2-{[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(propan-2-yl)phenyl]acetamide
{"alternativeParents":["CHEMONTID:0003314","CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0003863","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003319","...
{"us":1}
null
InChI=1S/C28H49N5O5/c1-7-29-25-21-23(33-15-10-11-16-33)20-22(30-25)12-8-9-14-32(18-19-36-5)17-13-24(26(34)37-6)31-27(35)38-28(2,3)4/h20-21,24H,7-19H2,1-6H3,(H,29,30)(H,31,35)/t24-/m0/s1
AIEPWIRYZTZZEB-DEOSSOPVSA-N
CCNC1=NC(CCCCN(CCOC)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)=CC(=C1)N1CCCC1
C28H49N5O5
CCNC1=NC(CCCCN(CCOC)CCC(NC(=O)OC(C)(C)C)C(=O)OC)=CC(=C1)N1CCCC1
null
methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-({4-[6-(ethylamino)-4-(pyrrolidin-1-yl)pyridin-2-yl]butyl}(2-methoxyethyl)amino)butanoate
null
null
null
InChI=1S/C23H25N5O2S2/c1-5-16-9-11-17(12-10-16)19-14-32-22(24-19)31-13-18-20(28-23(29)27(4)25-26-28)7-6-8-21(18)30-15(2)3/h6-12,14-15H,5,13H2,1-4H3
AIEQGBYTJVFKQU-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C1=CSC(SCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)=N1
C23H25N5O2S2
null
null
1-[2-({[4-(4-ethylphenyl)-1,3-thiazol-2-yl]sulfanyl}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C8H10N2O4/c1-3-8(4(2)11)5(12)9-7(14)10-6(8)13/h3H2,1-2H3,(H2,9,10,12,13,14)
AIETZGVNCKOBHP-UHFFFAOYSA-N
CCC1(C(C)=O)C(=O)NC(=O)NC1=O
C8H10N2O4
CCC1(C(=O)NC(=O)NC1=O)C(=O)C
5-acetyl-5-ethyl-1,3-diazinane-2,4,6-trione
5-acetyl-5-ethyl-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C21H31N3S/c1-2-3-4-5-6-7-8-9-10-11-15-18-20-22-23-21(25)24(20)19-16-13-12-14-17-19/h4-5,12-14,16-17H,2-3,6-11,15,18H2,1H3,(H,23,25)
AIEUSHNTYIGSDK-UHFFFAOYSA-N
CCCC=CCCCCCCCCC1=NNC(=S)N1C1=CC=CC=C1
C21H31N3S
null
null
4-phenyl-3-(tridec-9-en-1-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
null
null
null
InChI=1S/C9H11N3O/c1-11-7-5-3-4-6(10)8(7)12(2)9(11)13/h3-5H,10H2,1-2H3
AIEWIDKMMVRHDR-UHFFFAOYSA-N
CN1C2=CC=CC(=C2N(C1=O)C)N
C9H11N3O
CN1C2=CC=CC(=C2N(C1=O)C)N
4-amino-1,3-dimethylbenzimidazol-2-one
4-amino-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
{"alternativeParents":["CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000294","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C18H15ClO/c1-20-18-13-9-16(10-14-18)6-4-2-3-5-15-7-11-17(19)12-8-15/h4,6-14H,2H2,1H3/b6-4+
AIEWSHDTEKKQGB-GQCTYLIASA-N
COC1=CC=C(\C=C\CC#CC2=CC=C(Cl)C=C2)C=C1
C18H15ClO
COC1=CC=C(C=CCC#CC2=CC=C(Cl)C=C2)C=C1
null
1-[(1E)-5-(4-chlorophenyl)pent-1-en-4-yn-1-yl]-4-methoxybenzene
null
null
null
InChI=1S/C25H28N4O4/c30-19-4-2-18(3-5-19)27-13-15-9-10-26-21(11-15)16-1-6-20-17(12-16)14-29(25(20)33)22-7-8-23(31)28-24(22)32/h1,6,9-12,18-19,22,27,30H,2-5,7-8,13-14H2,(H,28,31,32)
AIFAEVVLXLAKCJ-UHFFFAOYSA-N
C1CC(CCC1NCC2=CC(=NC=C2)C3=CC4=C(C=C3)C(=O)N(C4)C5CCC(=O)NC5=O)O
C25H28N4O4
C1CC(CCC1NCC2=CC(=NC=C2)C3=CC4=C(C=C3)C(=O)N(C4)C5CCC(=O)NC5=O)O
3-[6-[4-[[(4-hydroxycyclohexyl)amino]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-[5-(4-{[(4-hydroxycyclohexyl)amino]methyl}pyridin-2-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C34H34N6O3/c1-23-30(29-8-3-4-9-31(29)39-23)19-32(41)40(17-15-27-21-36-22-38-27)33(26-7-5-6-25(18-26)20-35)34(42)37-16-14-24-10-12-28(43-2)13-11-24/h3-13,18,21-22,33,39H,14-17,19H2,1-2H3,(H,36,38)(H,37,42)
AIFHTVBXLTWGFU-UHFFFAOYSA-N
COC1=CC=C(CCNC(=O)C(N(CCC2=CN=CN2)C(=O)CC2=C(C)NC3=CC=CC=C23)C2=CC(=CC=C2)C#N)C=C1
C34H34N6O3
COC1=CC=C(CCNC(=O)C(N(CCC2=CN=CN2)C(=O)CC2=C(C)NC3=CC=CC=C23)C2=CC(=CC=C2)C#N)C=C1
null
2-(3-cyanophenyl)-2-{N-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamido}-N-[2-(4-methoxyphenyl)ethyl]acetamide
null
null
null
InChI=1S/C29H31F3N6O2/c1-4-27(39)36-26-10-7-21(17-33-26)20-6-9-25(19(2)15-20)35-28(40)34-23-8-5-22(24(16-23)29(30,31)32)18-38-13-11-37(3)12-14-38/h4-10,15-17H,1,11-14,18H2,2-3H3,(H,33,36,39)(H2,34,35,40)
AIFHVXWGUFUOTG-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C2=CN=C(C=C2)NC(=O)C=C)NC(=O)NC3=CC(=C(C=C3)CN4CCN(CC4)C)C(F)(F)F
C29H31F3N6O2
CC1=C(C=CC(=C1)C2=CN=C(C=C2)NC(=O)C=C)NC(=O)NC3=CC(=C(C=C3)CN4CCN(CC4)C)C(F)(F)F
N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridin-2-yl]prop-2-enamide
N-(5-{3-methyl-4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)amino]phenyl}pyridin-2-yl)prop-2-enamide
null
null
null
InChI=1S/C20H21IN2O4/c1-10-6-7-13-11(2)9-15(26-5)16(14(13)8-10)17-18(27-12(3)24)19(21)22-23(4)20(17)25/h6-8,11H,9H2,1-5H3
AIFJGLXYTHYUEJ-UHFFFAOYSA-N
COC1=C(C2=CC(C)=CC=C2C(C)C1)C1=C(OC(C)=O)C(I)=NN(C)C1=O
C20H21IN2O4
null
null
3-iodo-5-(2-methoxy-4,7-dimethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C33H20OS6/c34-20-25-13-12-24(40-25)11-10-23-9-8-22(39-23)7-5-21-6-14-28-29(19-21)31(33-37-17-18-38-33)27-4-2-1-3-26(27)30(28)32-35-15-16-36-32/h1-20H
AIFLMMYDWIHEGZ-UHFFFAOYSA-N
O=CC1=CC=C(S1)C=CC1=CC=C(S1)C=CC1=CC=C2C(=C1)C(=C1SC=CS1)C1=CC=CC=C1C2=C1SC=CS1
C33H20OS6
null
null
5-[2-(5-{2-[9,10-bis(2H-1,3-dithiol-2-ylidene)-9,10-dihydroanthracen-2-yl]ethenyl}thiophen-2-yl)ethenyl]thiophene-2-carbaldehyde
null
null
null
InChI=1S/C13H10Se.C6H3N3O8/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13;10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1-8H,9H2;1,10-11H
AIFOWXREPXKQAG-UHFFFAOYSA-N
C1[Se]C2=CC=C3C=CC=CC3=C2C=C1.OC1=C(C(O)=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C19H13N3O8Se
null
null
2,4,6-trinitrobenzene-1,3-diol; 3H-benzo[f]selenochromene
null
null
null
InChI=1S/C21H20FN3O3/c1-12-10-15(6-7-16(12)22)23-20(26)18-19(25(3)28-21(18)27)14-5-4-13-8-9-24(2)17(13)11-14/h4-11,18-19H,1-3H3,(H,23,26)
AIFQBMYWXMYKAP-UHFFFAOYSA-N
CN1OC(=O)C(C1C1=CC=C2C=CN(C)C2=C1)C(=O)NC1=CC(C)=C(F)C=C1
C21H20FN3O3
null
null
N-(4-fluoro-3-methylphenyl)-2-methyl-3-(1-methyl-1H-indol-6-yl)-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C29H25NO5/c1-28(2,3)35-27(34)30-21-17-11-10-16-20(21)29(26(30)33)22(24(31)18-12-6-4-7-13-18)23(29)25(32)19-14-8-5-9-15-19/h4-17,22-23H,1-3H3/t22-,23+,29-
AIFRNFDEFKWDII-CYEXQSGMSA-N
CC(C)(C)OC(=O)N1C2=CC=CC=C2[C@@]2([C@@H]([C@@H]2C(=O)C2=CC=CC=C2)C(=O)C2=CC=CC=C2)C1=O
C29H25NO5
null
null
tert-butyl (1R,2S,3R)-2,3-dibenzoyl-2'-oxo-1',2'-dihydrospiro[cyclopropane-1,3'-indole]-1'-carboxylate
null
null
null
InChI=1S/C24H33N7O/c1-18-17-26-23(27-19-3-5-20(6-4-19)30-15-13-29(2)14-16-30)28-21(18)31-11-8-24(9-12-31)7-10-25-22(24)32/h3-6,17H,7-16H2,1-2H3,(H,25,32)(H,26,27,28)
AIFVLKGSBXOJKR-UHFFFAOYSA-N
CC1=CN=C(N=C1N2CCC3(CCNC3=O)CC2)NC4=CC=C(C=C4)N5CCN(CC5)C
C24H33N7O
CC1=CN=C(N=C1N2CCC3(CCNC3=O)CC2)NC4=CC=C(C=C4)N5CCN(CC5)C
8-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
8-(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
null
null
null
InChI=1S/C15H14N4O2/c1-18(9-6-12-4-7-17-8-5-12)14-3-2-13(11-16)15(10-14)19(20)21/h2-5,7-8,10H,6,9H2,1H3
AIFYCMQWTJEURB-UHFFFAOYSA-N
CN(CCC1=CC=NC=C1)C2=CC(=C(C=C2)C#N)[N+](=O)[O-]
C15H14N4O2
CN(CCC1=CC=NC=C1)C2=CC(=C(C=C2)C#N)[N+](=O)[O-]
4-[methyl(2-pyridin-4-ylethyl)amino]-2-nitrobenzonitrile
4-{methyl[2-(pyridin-4-yl)ethyl]amino}-2-nitrobenzonitrile
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0003901","CHEMONTID:0001530","CHEMONTID:0000284","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000360...
null
null
InChI=1S/C15H11N5O6S/c1-27(24,25)12-7-18-19(8-12)13-3-2-10(9-21)4-14(13)26-15-16-5-11(6-17-15)20(22)23/h2-9H,1H3
AIFYEEFGMIPZLP-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN(N=C1)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=C(C=O)C=C1
C15H11N5O6S
null
null
4-(4-methanesulfonyl-1H-pyrazol-1-yl)-3-[(5-nitropyrimidin-2-yl)oxy]benzaldehyde
null
null
null
InChI=1S/C25H22F5N5O2S.C2HF3O2/c26-24(27)5-6-34(15-24)7-8-37-19-3-1-16(2-4-19)18-10-31-22-20(11-33-35(22)12-18)17-9-21(38-13-17)23(36)32-14-25(28,29)30;3-2(4,5)1(6)7/h1-4,9-13H,5-8,14-15H2,(H,32,36);(H,6,7)
AIFYPBLVLHGDQW-UHFFFAOYSA-N
C1C[NH+](CC1(F)F)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CSC(=C5)C(=O)NCC(F)(F)F)N=C3.C(=O)(C(F)(F)F)[O-]
C27H23F8N5O4S
C1C[NH+](CC1(F)F)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CSC(=C5)C(=O)NCC(F)(F)F)N=C3.C(=O)(C(F)(F)F)[O-]
4-[6-[4-[2-(3,3-difluoropyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
4-(6-{4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C19H27N3O3.2ClH/c23-19(20-15-6-7-17-18(12-15)25-14-24-17)5-3-8-21-10-11-22-9-2-1-4-16(22)13-21;;/h6-7,12,16H,1-5,8-11,13-14H2,(H,20,23);2*1H
AIFYQYAGEYIBCK-UHFFFAOYSA-N
C1CCN2CCN(CC2C1)CCCC(=O)NC3=CC4=C(C=C3)OCO4.Cl.Cl
C19H29Cl2N3O3
C1CCN2CCN(CC2C1)CCCC(=O)NC3=CC4=C(C=C3)OCO4.Cl.Cl
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-(1,3-benzodioxol-5-yl)butanamide;dihydrochloride
N-(2H-1,3-benzodioxol-5-yl)-4-{octahydro-1H-pyrido[1,2-a]pyrazin-2-yl}butanamide dihydrochloride
{"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0003282","CHEMONTID:0003357","CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0000331","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000392...
{"us":2}
null
InChI=1S/C24H24ClN3O7/c1-5-34-23(31)20-13(2)10-16-21(14(20)3)22(30)28(17-9-7-6-8-15(17)25)18(27-16)12-35-24(32)26-11-19(29)33-4/h6-10H,5,11-12H2,1-4H3,(H,26,32)
AIGAASRNLARRJL-UHFFFAOYSA-N
CCOC(=O)C1=C(C)C=C2N=C(COC(=O)NCC(=O)OC)N(C(=O)C2=C1C)C1=C(Cl)C=CC=C1
C24H24ClN3O7
null
null
ethyl 3-(2-chlorophenyl)-2-({[(2-methoxy-2-oxoethyl)carbamoyl]oxy}methyl)-5,7-dimethyl-4-oxo-3,4-dihydroquinazoline-6-carboxylate
null
null
null
InChI=1S/C27H32F3N3O3/c28-27(29,30)36-23-8-4-5-19(13-23)16-32-25(34)14-18-9-11-22(12-10-18)33-26(35)24-15-21(17-31-24)20-6-2-1-3-7-20/h1-8,13,18,21-22,24,31H,9-12,14-17H2,(H,32,34)(H,33,35)/t18-,21-,22+,24+/m1/s1
AIGCKMFJZJZHST-MWIHYIROSA-N
FC(F)(F)OC1=CC=CC(CNC(=O)C[C@H]2CC[C@H](CC2)NC(=O)[C@@H]2C[C@H](CN2)C2=CC=CC=C2)=C1
C27H32F3N3O3
null
null
(2S,4S)-4-phenyl-N-[(1s,4s)-4-[({[3-(trifluoromethoxy)phenyl]methyl}carbamoyl)methyl]cyclohexyl]pyrrolidine-2-carboxamide
null
{"us":1}
null
InChI=1S/C19H18ClNO/c1-12-3-9-16(10-4-12)21-19-13(2)17(11-18(19)22)14-5-7-15(20)8-6-14/h3-10,17,21H,11H2,1-2H3
AIGDLEZLPKZGHE-UHFFFAOYSA-N
CC1=CC=C(C=C1)NC2=C(C(CC2=O)C3=CC=C(C=C3)Cl)C
C19H18ClNO
CC1=CC=C(C=C1)NC2=C(C(CC2=O)C3=CC=C(C=C3)Cl)C
4-(4-chlorophenyl)-3-methyl-2-(4-methylanilino)cyclopent-2-en-1-one
4-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)amino]cyclopent-2-en-1-one
{"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003487","CHEMONTID:0000470","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003964","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C27H33N5O3/c1-4-19-16-21(26(20-9-5-6-10-20)28-35-22-13-14-22)12-15-25(19)34-17-23-18(2)8-7-11-24(23)32-27(33)31(3)29-30-32/h7-8,11-12,15-16,20,22H,4-6,9-10,13-14,17H2,1-3H3
AIGFHSINGSDCMQ-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=CC(=C1)C(=NOC1CC1)C1CCCC1
C27H33N5O3
null
null
1-[2-({4-[cyclopentyl(cyclopropoxyimino)methyl]-2-ethylphenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C37H42ClFN4O5/c38-31-6-2-1-5-27(31)20-32(42-33(45)19-26-7-11-28(39)12-8-26)36(48)41-29-13-9-25(10-14-29)15-18-40-34(46)21-37(16-3-4-17-37)22-35(47)43-23-30(44)24-43/h1-2,5-14,30,32,44H,3-4,15-24H2,(H,40,46)(H,41,48)(H,42,45)/t32-/m0/s1
AIGGEVPFINDDIK-YTTGMZPUSA-N
OC1CN(C1)C(=O)CC1(CC(=O)NCCC2=CC=C(NC(=O)[C@H](CC3=C(Cl)C=CC=C3)NC(=O)CC3=CC=C(F)C=C3)C=C2)CCCC1
C37H42ClFN4O5
OC1CN(C1)C(=O)CC1(CC(=O)NCCC2=CC=C(NC(=O)C(CC3=C(Cl)C=CC=C3)NC(=O)CC3=CC=C(F)C=C3)C=C2)CCCC1
null
(2S)-3-(2-chlorophenyl)-2-[2-(4-fluorophenyl)acetamido]-N-{4-[2-(2-{1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]cyclopentyl}acetamido)ethyl]phenyl}propanamide
null
null
null
InChI=1S/C19H14F7N5O/c1-10-5-13(17(20,18(21,22)23)19(24,25)26)6-11(2)15(10)30-16(32)12-3-4-14(28-7-12)31-9-27-8-29-31/h3-9H,1-2H3,(H,30,32)
AIGIKONQZQIJFD-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1NC(=O)C1=CN=C(C=C1)N1C=NC=N1)C(F)(C(F)(F)F)C(F)(F)F
C19H14F7N5O
CC1=CC(=CC(C)=C1NC(=O)C1=CN=C(C=C1)N1C=NC=N1)C(F)(C(F)(F)F)C(F)(F)F
null
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-6-(1H-1,2,4-triazol-1-yl)pyridine-3-carboxamide
null
null
null
InChI=1S/C24H26FN3S/c1-14-8-16(12-17(25)9-14)22-18-13-24(3,4)7-6-19(18)27-23(28-22)20-10-15(2)11-21(26-20)29-5/h8-12H,6-7,13H2,1-5H3
AIGJPYCZKYMNLJ-UHFFFAOYSA-N
CSC1=NC(=CC(C)=C1)C1=NC(=C2CC(C)(C)CCC2=N1)C1=CC(C)=CC(F)=C1
C24H26FN3S
null
null
4-(3-fluoro-5-methylphenyl)-6,6-dimethyl-2-[4-methyl-6-(methylsulfanyl)pyridin-2-yl]-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C16H13Cl2F5N4O/c1-2-27-7-15(16(21,22)23,28-6-5-11(17)18)12-10(26-14(27)25-8-24)4-3-9(19)13(12)20/h3-5H,2,6-7H2,1H3,(H,25,26)/t15-/m1/s1
AIGOJPBORKRGFE-OAHLLOKOSA-N
CCN1C[C@@](OCC=C(Cl)Cl)(C2=C(F)C(F)=CC=C2N=C1NC#N)C(F)(F)F
C16H13Cl2F5N4O
CCN1CC(OCC=C(Cl)Cl)(C2=C(F)C(F)=CC=C2N=C1NC#N)C(F)(F)F
null
{[(5S)-5-[(3,3-dichloroprop-2-en-1-yl)oxy]-3-ethyl-6,7-difluoro-5-(trifluoromethyl)-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]amino}formonitrile
null
null
null
InChI=1S/C13H24BrNO5Si/c1-6-17-12-9(14)10-11(20-13(16)15(10)2)8(19-12)7-18-21(3,4)5/h8-12H,6-7H2,1-5H3
AIGOQSHLJZPZMW-UHFFFAOYSA-N
CCOC1OC(CO[Si](C)(C)C)C2OC(=O)N(C)C2C1Br
C13H24BrNO5Si
null
null
7-bromo-6-ethoxy-1-methyl-4-{[(trimethylsilyl)oxy]methyl}-hexahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one
null
null
null
InChI=1S/C15H11N3O/c1-9-5-6-11-10(8-9)14-13(15(19)16-11)17-12-4-2-3-7-18(12)14/h2-8H,1H3,(H,16,19)
AIGPTKFPRKRXAS-UHFFFAOYSA-N
CC1=CC=C2NC(=O)C3=C(N4C=CC=CC4=N3)C2=C1
C15H11N3O
null
null
4-methyl-8,11,17-triazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
null
null
null
InChI=1S/C28H47N9O13S3/c1-12(40)21(27(48)36-17(10-52)23(44)31-6-20(42)33-18(11-53)28(49)50)37-26(47)14(7-38)32-19(41)5-30-22(43)16(9-51)35-25(46)15(8-39)34-24(45)13-3-2-4-29-13/h12-18,21,29,38-40,51-53H,2-11H2,1H3,(H,30,43)(H,31,44)(H,32,41)(H,33,42)(H,34,45)(H,35,46)(H,36,48)(H,37,47)(H,49,50)/t12-,13+,14+,15+,16+,17+...
AIGQBEYPMJLSOS-IGXPDAMBSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(O)=O
C28H47N9O13S3
null
null
(2R)-2-{2-[(2R)-2-[(2S,3R)-3-hydroxy-2-[(2S)-3-hydroxy-2-{2-[(2R)-2-[(2S)-3-hydroxy-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]-3-sulfanylpropanamido]acetamido}propanamido]butanamido]-3-sulfanylpropanamido]acetamido}-3-sulfanylpropanoic acid
null
null
null
InChI=1S/C11H19N3OS/c1-2-3-4-5-6-7-9-8-13-11(15)14-10(9)16-12/h8H,2-7,12H2,1H3,(H,13,14,15)
AIGSUSDCJCHYNK-UHFFFAOYSA-N
CCCCCCCC1=C(NC(=O)N=C1)SN
C11H19N3OS
null
null
6-(aminosulfanyl)-5-heptyl-1,2-dihydropyrimidin-2-one
null
null
null
InChI=1S/C25H35N3O3/c1-19-21-11-10-20(26-25(30)28-15-8-4-5-9-16-28)18-23(21)31-24(29)22(19)12-17-27-13-6-2-3-7-14-27/h10-11,18H,2-9,12-17H2,1H3,(H,26,30)
AIGUZHOGCXILFO-UHFFFAOYSA-N
CC1=C(CCN2CCCCCC2)C(=O)OC2=CC(NC(=O)N3CCCCCC3)=CC=C12
C25H35N3O3
CC1=C(CCN2CCCCCC2)C(=O)OC2=CC(NC(=O)N3CCCCCC3)=CC=C12
null
N-{3-[2-(azepan-1-yl)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}azepane-1-carboxamide
null
null
null
InChI=1S/C26H41N5O8/c1-6-14(4)20(27)24(36)29-18(11-16-7-9-17(33)10-8-16)23(35)28-15(5)22(34)31-21(13(2)3)25(37)30-19(12-32)26(38)39/h7-10,13-15,18-21,32-33H,6,11-12,27H2,1-5H3,(H,28,35)(H,29,36)(H,30,37)(H,31,34)(H,38,39)/t14-,15-,18-,19-,20-,21-/m0/s1
AIGZGBRAVRYKOA-XRYUJSLGSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O
C26H41N5O8
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-methylbutanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C31H24BNO5/c1-30(2)31(3,4)38-32(37-30)20-14-16-22-25-24-18(11-8-12-21(24)35-28(20)25)19-13-15-23-26(27(19)34-22)33-29(36-23)17-9-6-5-7-10-17/h5-16H,1-4H3
AIGZOHXVMDCBRX-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC=C2OC3=C4N=C(OC4=CC=C3C3=CC=CC4=C3C2=C1O4)C1=CC=CC=C1
C31H24BNO5
null
null
11-phenyl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,15,23-trioxa-12-azahexacyclo[18.2.1.0⁵,²².0⁶,¹⁴.0⁹,¹³.0¹⁶,²¹]tricosa-1(22),2,4,6,8,11,13,16,18,20-decaene
null
null
null
InChI=1S/C39H69N11O14/c1-5-21(4)32(39(64)44-19-31(56)57)50-38(63)27(18-30(54)55)49-34(59)23(11-7-9-15-41)46-36(61)25(16-20(2)3)47-37(62)26(17-28(43)51)48-35(60)24(12-13-29(52)53)45-33(58)22(42)10-6-8-14-40/h20-27,32H,5-19,40-42H2,1-4H3,(H2,43,51)(H,44,64)(H,45,58)(H,46,61)(H,47,62)(H,48,60)(H,49,59)(H,50,63)(H,52,53)(H...
AIHAMLXZNQJKHH-DSUVSHDVSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(O)=O
C39H69N11O14
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S,2S)-1-[(carboxymethyl)carbamoyl]-2-methylbutyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S)-2,6-diaminohexanamido]butanoic acid
null
null
null
InChI=1S/C19H12Cl2F3N3O/c20-13-6-12(7-14(21)8-13)18(19(22,23)24)9-16(27-28-18)11-1-3-15-10(5-11)2-4-17(25)26-15/h1-8H,9H2,(H2,25,26)
AIHIDOKOLRLTMW-UHFFFAOYSA-N
NC1=NC2=C(C=C1)C=C(C=C2)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C19H12Cl2F3N3O
null
null
6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]quinolin-2-amine
null
null
null
InChI=1S/C25H18ClN3O5S/c1-33-17-10-15(9-16(11-17)24(32)34-2)20-22(30)28-8-7-14-5-3-4-6-19(14)21(28)29(23(20)31)13-18-12-27-25(26)35-18/h3-12H,13H2,1-2H3
AIHIIKKICYYGJF-UHFFFAOYSA-N
COC(=O)C1=CC(OC)=CC(=C1)[C-]1C(=O)N2C=CC3=CC=CC=C3C2=[N+](CC2=CN=C(Cl)S2)C1=O
C25H18ClN3O5S
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-methoxy-5-(methoxycarbonyl)phenyl]-2,4-dioxo-2H,3H,4H-pyrimido[2,1-a]isoquinolin-1-ium-3-ide
null
null
null
InChI=1S/C24H18F4N4O3/c1-12-4-9-16(25)10-17(12)32-18(14-5-7-15(8-6-14)24(26,27)28)11-29-20(23(32)35)21(33)19-13(2)30-31(3)22(19)34/h4-11,34H,1-3H3
AIHIJMWLWLPUMQ-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=NC=C(N(C2=O)C2=C(C)C=CC(F)=C2)C2=CC=C(C=C2)C(F)(F)F)=C1O
C24H18F4N4O3
null
null
1-(5-fluoro-2-methylphenyl)-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C25H19BrClF3N6O4S/c1-39-23-32-14-9-12(26)18(17(19(14)41-23)22(38)34-24(6-7-24)11-4-5-11)33-21(37)15-10-16(40-25(28,29)30)35-36(15)20-13(27)3-2-8-31-20/h2-3,8-11H,4-7H2,1H3,(H,33,37)(H,34,38)
AIHKORKYPUFBMI-UHFFFAOYSA-N
COC1=NC2=CC(Br)=C(NC(=O)C3=CC(OC(F)(F)F)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NC3(CC3)C3CC3)=C2S1
C25H19BrClF3N6O4S
null
null
N-{[1,1'-bi(cyclopropane)]-1-yl}-5-bromo-6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethoxy)-1H-pyrazole-5-amido]-2-methoxy-1,3-benzothiazole-7-carboxamide
null
null
null
InChI=1S/C15H8BrFO2/c16-13-14(18)11-3-1-2-4-12(11)19-15(13)9-5-7-10(17)8-6-9/h1-8H
AIHLSSBGYHOQTD-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=C(Br)C(=O)C2=CC=CC=C2O1
C15H8BrFO2
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)F)Br
3-bromo-2-(4-fluorophenyl)chromen-4-one
3-bromo-2-(4-fluorophenyl)-4H-chromen-4-one
{"alternativeparents":["CHEMONTID:0000144","CHEMONTID:0000481","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000334","directparent":"CHEMONTID:00...
null
null
InChI=1S/C21H16O6/c1-13(22)20-16(9-11-19(23)26-14-6-4-3-5-7-14)17-12-15(25-2)8-10-18(17)27-21(20)24/h3-12H,1-2H3/b11-9-
AIHNRQCGXHVASY-LUAWRHEFSA-N
COC1=CC=C2OC(=O)C(C(C)=O)=C(\C=C/C(=O)OC3=CC=CC=C3)C2=C1
C21H16O6
null
null
phenyl (2Z)-3-(3-acetyl-6-methoxy-2-oxo-2H-chromen-4-yl)prop-2-enoate
null
null
null
InChI=1S/C21H19F4N7O5/c1-30-20(33)31(29-28-30)14-5-4-6-15(34-2)13(14)10-36-19-9-16(22)32(27-19)17-7-12(8-18(26-17)35-3)37-11-21(23,24)25/h4-9H,10-11H2,1-3H3
AIHOWULGQYTBCR-UHFFFAOYSA-N
COC1=NC(=CC(OCC(F)(F)F)=C1)N1N=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1F
C21H19F4N7O5
null
null
1-{2-[({5-fluoro-1-[6-methoxy-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H13Cl2NO3.3C6H11.Sn/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21;3*1-2-4-6-5-3-1;/h1-4,6-8,12-13H,5H2,(H,18,19)(H,20,21);3*1H,2-6H2;/q;;;;+1/p-1
AIHPBWCXJNLSBK-UHFFFAOYSA-M
ClC1=C(Cl)C=C(NC(=O)C2C3CC(C=C3)C2C(=O)O[Sn](C2CCCCC2)(C2CCCCC2)C2CCCCC2)C=C1 |c:1,13,43,t:4,(13.99,9.35,;13.22,8.01,;14,6.68,;15.54,6.68,;13.23,5.34,;11.69,5.34,;10.93,4,;9.39,4,;8.61,5.33,;8.62,2.66,;9.39,1.34,;7.85,.86,;6.31,1.33,;7.09,,;8.63,0,;7.08,2.66,;6.31,3.99,;7.08,5.33,;4.77,3.99,;4,5.33,;3.23,6.66,;1.69,6.6...
C33H45Cl2NO3Sn
ClC1=C(Cl)C=C(NC(=O)C2C3CC(C=C3)C2C(=O)O[Sn](C2CCCCC2)(C2CCCCC2)C2CCCCC2)C=C1
null
tricyclohexylstannyl 3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
null
null
null
InChI=1S/C16H13Cl2N3O3/c1-3-7-24-20-9-11-13(17)6-5-10(14(11)18)15(22)12-8-19-21(4-2)16(12)23/h1,5-6,8-9,23H,4,7H2,2H3
AIHQAFWMQHDCLM-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=C(Cl)C(C=NOCC#C)=C(Cl)C=C2)=C1O
C16H13Cl2N3O3
null
null
4-(2,4-dichloro-3-{[(prop-2-yn-1-yloxy)imino]methyl}benzoyl)-1-ethyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C22H20F3N7OS/c1-11(2)32-10-15(9-28-32)18-14(7-26)6-16(31-17(18)8-27)5-12(3)29-21(33)19-20(22(23,24)25)30-13(4)34-19/h6,9-12H,5H2,1-4H3,(H,29,33)
AIHSHALWZILTOH-UHFFFAOYSA-N
CC(CC1=NC(C#N)=C(C2=CN(N=C2)C(C)C)C(=C1)C#N)NC(=O)C1=C(N=C(C)S1)C(F)(F)F
C22H20F3N7OS
null
null
N-(1-{4,6-dicyano-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyridin-2-yl}propan-2-yl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C17H11Cl3F2N2O/c1-8-15(17(25)11-3-2-9(21)4-12(11)18)24(7-23-8)16-13(19)5-10(22)6-14(16)20/h2-7,17,25H,1H3
AIHVPLQGTRCTAQ-UHFFFAOYSA-N
CC1=C(C(O)C2=C(Cl)C=C(F)C=C2)N(C=N1)C1=C(Cl)C=C(F)C=C1Cl
C17H11Cl3F2N2O
null
null
(2-chloro-4-fluorophenyl)[1-(2,6-dichloro-4-fluorophenyl)-4-methyl-1H-imidazol-5-yl]methanol
null
null
null
InChI=1S/C18H19NO6/c1-22-14-10-9-12(15(23-2)16(14)24-3)17(20)19-13-8-6-5-7-11(13)18(21)25-4/h5-10H,1-4H3,(H,19,20)
AIHYEGYFXLEHHH-UHFFFAOYSA-N
COC(=O)C1=C(NC(=O)C2=C(OC)C(OC)=C(OC)C=C2)C=CC=C1
C18H19NO6
COC(=O)C1=C(NC(=O)C2=C(OC)C(OC)=C(OC)C=C2)C=CC=C1
null
methyl 2-(2,3,4-trimethoxybenzamido)benzoate
null
null
null
InChI=1S/C56H62N3O4S.Ni/c1-52(2,3)35-19-21-39(22-20-35)59-46-30-38(55(10,11)12)28-41(33-25-34(27-37(26-33)54(7,8)9)45-29-36(23-24-57-45)53(4,5)6)49(46)58-51(59)43-31-42-40-17-16-18-44(56(13,14)15)50(40)63-47(42)32-48(43)64(60,61)62;/h16-24,26-32H,1-15H3,(H,60,61,62);/q-1;+2/p-1
AIIHKGYKIPEXOW-UHFFFAOYSA-M
CC(C)(C)C1=CC=C(C=C1)N1C2=C3C(=CC(=C2)C(C)(C)C)C2=CC(=CC4=[C-]2[Ni++]2([O-][S](=O)(=O)C5=CC6=C(C=C5C1=[N]32)C1=CC=CC(=C1O6)C(C)(C)C)[N]1=CC=C(C=C41)C(C)(C)C)C(C)(C)C
C56H61N3NiO4S
null
null
null
null
null
null
InChI=1S/C28H18/c1-2-9-20(10-3-1)28-25-15-14-19-8-6-7-13-24(19)27(25)18-23-16-21-11-4-5-12-22(21)17-26(23)28/h1-18H
AIIHVOYQNFPCOH-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=C2C=C3C=CC=CC3=CC2=CC2=C3C=CC=CC3=CC=C12
C28H18
null
null
{naphtho[1,2-b]anthracen-7-yl}benzene
null
null
null
InChI=1S/C36H42N4O10.Ga/c1-45-25-15-31(47-3)27(32(16-25)48-4)21-39(19-23-9-7-11-29(37-23)35(41)42)13-14-40(20-24-10-8-12-30(38-24)36(43)44)22-28-33(49-5)17-26(46-2)18-34(28)50-6;/h7-12,15-18H,13-14,19-22H2,1-6H3,(H,41,42)(H,43,44);/q;+3/p-2/i;1-2
AIIMBDJCUDQRBG-ZQSXMSGHSA-L
COC1=CC(OC)=C(C[N]23CC[N]4(CC5=C(OC)C=C(OC)C=C5OC)CC5=CC=CC6=[N]5[68Ga+3]242([O-]C(=O)C4=[N]2C(C3)=CC=C4)[O-]C6=O)C(OC)=C1 |c:14,22,30,32,41,46,48,57,t:2,6,18,28,(6.3,.99,;7.92,.06,;9.14,.77,;10.47,,;11.81,.77,;13.04,.06,;14.27,.77,;11.81,2.31,;13.04,3.02,;13.04,7.55,;11.7,6.14,;9.77,6.86,;10.37,9.09,;6.48,6.78,;5.25,7...
C36H40GaN4O10
null
null
null
null
null
null
InChI=1S/C29H35ClN6O9/c1-29(2,3)45-27(39)34-14-12-20(13-15-34)25(38)43-26(24(37)33-21-8-6-5-7-9-21)44-28(40)35(23(31-4)18-36(41)42)17-19-10-11-22(30)32-16-19/h5-11,16,18,20,26,31H,12-15,17H2,1-4H3,(H,33,37)/b23-18-
AIIMBQMDJSBNTO-NKFKGCMQSA-N
CN\C(=C\[N](=O)=O)N(CC1=CN=C(Cl)C=C1)C(=O)OC(OC(=O)C1CCN(CC1)C(=O)OC(C)(C)C)C(=O)NC1=CC=CC=C1
C29H35ClN6O9
null
null
1-tert-butyl 4-({[(6-chloropyridin-3-yl)methyl][(Z)-1-(methylamino)-2-nitroethenyl]carbamoyl}oxy)(phenylcarbamoyl)methyl piperidine-1,4-dicarboxylate
null
null
null
InChI=1S/C23H40N2O/c1-3-5-7-8-10-16-24-17-19-25(20-18-24)22-14-12-21(13-15-22)23(26)11-9-6-4-2/h12-15,23,26H,3-11,16-20H2,1-2H3
AIIMHKLXDSARSF-UHFFFAOYSA-N
CCCCCCCN1CCN(CC1)C1=CC=C(C=C1)C(O)CCCCC
C23H40N2O
null
null
1-[4-(4-heptylpiperazin-1-yl)phenyl]hexan-1-ol
null
null
null
InChI=1S/C41H31NO/c1-26-16-21-29(22-17-26)42(30-23-18-27(2)19-24-30)37-25-20-28(3)38-31-10-4-7-13-34(31)41(39(37)38)35-14-8-5-11-32(35)40(43)33-12-6-9-15-36(33)41/h4-25H,1-3H3
AIIWQPJCVDDTAQ-UHFFFAOYSA-N
CC1=CC=C(C=C1)N(C1=CC=C(C)C=C1)C1=C2C(C3=CC=CC=C3C22C3=CC=CC=C3C(=O)C3=CC=CC=C23)=C(C)C=C1
C41H31NO
null
null
1'-[bis(4-methylphenyl)amino]-4'-methyl-10H-spiro[anthracene-9,9'-fluoren]-10-one
null
null
null
InChI=1S/C18H15FN6/c1-12-8-20-6-5-17(12)24(2)13-3-4-16-15(7-13)18(19)25(23-16)14-9-21-11-22-10-14/h3-11H,1-2H3
AIIXZIRTKRWTCE-UHFFFAOYSA-N
CN(C1=CC2=C(F)N(N=C2C=C1)C1=CN=CN=C1)C1=CC=NC=C1C
C18H15FN6
null
null
3-fluoro-N-methyl-N-(3-methylpyridin-4-yl)-2-(pyrimidin-5-yl)-2H-indazol-5-amine
null
null
null
InChI=1S/C24H60P4Si6/c1-13-29(14-2)25-30(15-3,16-4)27-32(19-7,20-8)26(29)33(21-9,22-10)28(31(25,17-5)18-6)34(27,23-11)24-12/h13-24H2,1-12H3
AIIYSLURHNASLY-UHFFFAOYSA-N
CC[Si]1(CC)P2[Si](CC)(CC)P3[Si](CC)(CC)P1[Si](CC)(CC)P([Si]2(CC)CC)[Si]3(CC)CC
C24H60P4Si6
CC[Si]1(CC)P2[Si](CC)(CC)P3[Si](CC)(CC)P1[Si](CC)(CC)P([Si]2(CC)CC)[Si]3(CC)CC
null
dodecaethyl-1P-tricyclo[3.3.1.1³,⁷]hexasilaphosphane
null
null
null
InChI=1S/C20H16ClF3N6O4S2/c1-3-11-5-4-6-14(30-19(31)29(2)27-28-30)13(11)10-34-18-26-16(17(21)35-18)12-7-8-25-9-15(12)36(32,33)20(22,23)24/h4-9H,3,10H2,1-2H3
AIJFDCJLVGJMJC-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(Cl)S1)C1=CC=NC=C1[S](=O)(=O)C(F)(F)F
C20H16ClF3N6O4S2
null
null
1-[2-({[5-chloro-4-(3-trifluoromethanesulfonylpyridin-4-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H10.C8H10N2O4S2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-15(11,12)9-7-3-5-8(6-4-7)10-16(2,13)14/h1-10H;3-6H,1-2H3
AIJIOWAXGKVBEE-UHFFFAOYSA-N
C[S](=O)(=O)N=C1C=CC(C=C1)=N[S](C)(=O)=O.C1=CC2=CC=C3C=CC=C4C=CC(=C1)C2=C34
C24H20N2O4S2
null
null
N-[4-(methanesulfonylimino)cyclohexa-2,5-dien-1-ylidene]methanesulfonamide; pyrene
null
null
null
InChI=1S/C19H19Cl2N3S/c1-3-24-18(15-7-9-16(20)10-8-15)22-23-19(24)25-13(2)11-14-5-4-6-17(21)12-14/h4-10,12-13H,3,11H2,1-2H3
AIJIYDQDTBMYDT-UHFFFAOYSA-N
CCN1C(SC(C)CC2=CC(Cl)=CC=C2)=NN=C1C1=CC=C(Cl)C=C1
C19H19Cl2N3S
null
null
3-(4-chlorophenyl)-5-{[1-(3-chlorophenyl)propan-2-yl]sulfanyl}-4-ethyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C19H14Cl3N5O3/c20-13-3-1-11(2-4-13)17(28)26-8-19(9-26,18(29)30)10-27-24-16(23-25-27)12-5-14(21)7-15(22)6-12/h1-7H,8-10H2,(H,29,30)
AIJOPGHHBFPZMN-UHFFFAOYSA-N
OC(=O)C1(CN2N=NC(=N2)C2=CC(Cl)=CC(Cl)=C2)CN(C1)C(=O)C1=CC=C(Cl)C=C1
C19H14Cl3N5O3
null
null
1-(4-chlorobenzoyl)-3-{[5-(3,5-dichlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}azetidine-3-carboxylic acid
null
null
null
InChI=1S/C26H24ClF3N6O8S/c1-4-42-25(41)34-33-21(38)23(43-22(39)18-11(2)7-8-45-18)44-24(40)32-20-16(13-5-6-13)17(12(3)37)35-36(20)19-15(27)9-14(10-31-19)26(28,29)30/h7-10,13,23H,4-6H2,1-3H3,(H,32,40)(H,33,38)(H,34,41)
AIJXIUOQZPWAFX-UHFFFAOYSA-N
CCOC(=O)NNC(=O)C(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(C)=O)OC(=O)C1=C(C)C=CS1
C26H24ClF3N6O8S
null
null
[({3-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclopropyl-1H-pyrazol-5-yl}carbamoyl)oxy][N'-(ethoxycarbonyl)hydrazinecarbonyl]methyl 3-methylthiophene-2-carboxylate
null
null
null
InChI=1S/C44H50N4O8/c1-3-5-7-9-27-51-37-23-19-35(20-24-37)47-45-33-15-11-31(12-16-33)43(49)55-39-29-53-42-40(30-54-41(39)42)56-44(50)32-13-17-34(18-14-32)46-48-36-21-25-38(26-22-36)52-28-10-8-6-4-2/h11-26,39-42H,3-10,27-30H2,1-2H3/b47-45+,48-46+/t39-,40+,41-,42-/m1/s1
AIJYDOSEMQMVPL-SXVKUXHVSA-N
[H][C@]12OC[C@H](OC(=O)C3=CC=C(C=C3)\N=N\C3=CC=C(OCCCCCC)C=C3)[C@@]1([H])OC[C@H]2OC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(OCCCCCC)C=C1
C44H50N4O8
[H]C12OCC(OC(=O)C3=CC=C(C=C3)N=NC3=CC=C(OCCCCCC)C=C3)C1([H])OCC2OC(=O)C1=CC=C(C=C1)N=NC1=CC=C(OCCCCCC)C=C1
null
(3S,3aR,6R,6aR)-6-{4-[(E)-2-[4-(hexyloxy)phenyl]diazen-1-yl]benzoyloxy}-hexahydrofuro[3,2-b]furan-3-yl 4-[(E)-2-[4-(hexyloxy)phenyl]diazen-1-yl]benzoate
null
null
null
InChI=1S/C54H87N13O10S/c1-11-31(7)44(53(75)65-43(30(5)6)52(74)67-45(54(76)77)32(8)12-2)66-48(70)39(20-22-78-10)61-50(72)41(24-34-26-58-37-18-14-13-17-36(34)37)64-49(71)40(23-29(3)4)63-47(69)38(19-15-16-21-55)60-51(73)42(62-46(68)33(9)56)25-35-27-57-28-59-35/h13-14,17-18,26-33,38-45,58H,11-12,15-16,19-25,55-56H2,1-10H3,...
AIKIUDKVERUUNF-UMNSKLQVSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)N)[C@@H](C)CC)C(C)C)C(O)=O
C54H87N13O10S
null
null
(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-3-methylbutanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C25H21ClF3N7O5S/c1-5-13-9-15-21(35(3)17(32-15)11-42(4,39)40)19(24(38)30-2)20(13)33-23(37)16-10-18(41-12-25(27,28)29)34-36(16)22-14(26)7-6-8-31-22/h1,6-10H,11-12H2,2-4H3,(H,30,38)(H,33,37)
AIKKJMNIGAZNOF-UHFFFAOYSA-N
CNC(=O)C1=C2N(C)C(C[S](C)(=O)=O)=NC2=CC(C#C)=C1NC(=O)C1=CC(OCC(F)(F)F)=NN1C1=C(Cl)C=CC=N1
C25H21ClF3N7O5S
CNC(=O)C1=C2N(C)C(CS(C)(=O)=O)=NC2=CC(C#C)=C1NC(=O)C1=CC(OCC(F)(F)F)=NN1C1=C(Cl)C=CC=N1
null
6-[1-(3-chloropyridin-2-yl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-amido]-5-ethynyl-2-(methanesulfonylmethyl)-N,1-dimethyl-1H-1,3-benzodiazole-7-carboxamide
null
null
null
InChI=1S/C20H14ClFO4/c1-2-20(24)18(16-9-11-5-3-4-6-15(11)25-16)17(19(23)26-20)13-8-7-12(21)10-14(13)22/h3-10,24H,2H2,1H3
AIKKONUOOSXNIN-UHFFFAOYSA-N
CCC1(O)OC(=O)C(=C1C1=CC2=CC=CC=C2O1)C1=C(F)C=C(Cl)C=C1
C20H14ClFO4
null
null
4-(1-benzofuran-2-yl)-3-(4-chloro-2-fluorophenyl)-5-ethyl-5-hydroxy-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C23H28N4O4S/c1-15(28)25-23-11-20-21(14-26(2)22(20)12-24-23)16-8-17(10-19(9-16)32(4,29)30)27-7-5-6-18(13-27)31-3/h8-12,14,18H,5-7,13H2,1-4H3,(H,24,25,28)/t18-/m0/s1
AIKLCDAVKJHCLQ-SFHVURJKSA-N
CO[C@H]1CCCN(C1)C1=CC(=CC(=C1)C1=CN(C)C2=CN=C(NC(C)=O)C=C12)[S](C)(=O)=O
C23H28N4O4S
null
null
N-(3-{3-methanesulfonyl-5-[(3S)-3-methoxypiperidin-1-yl]phenyl}-1-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)acetamide
null
null
null
InChI=1S/C18H19N5O4S/c1-10-6-5-7-20-13(10)14-12(8-19)9-23(21-14)18(3,4)17-22-27-11(2)15(16(24)25)28(17)26/h5-7,9,11,15H,1-4H3,(H,24,25)
AIKMZSOBDCMWDD-UHFFFAOYSA-N
CC1ON=C([S](=O)C1C(O)=O)C(C)(C)N1C=C(C#N)C(=N1)C1=C(C)C=CC=N1
C18H19N5O4S
CC1ON=C(S(=O)C1C(O)=O)C(C)(C)N1C=C(C#N)C(=N1)C1=C(C)C=CC=N1
null
3-{2-[4-cyano-3-(3-methylpyridin-2-yl)-1H-pyrazol-1-yl]propan-2-yl}-6-methyl-4-oxo-5,6-dihydro-1,4λ⁴,2-oxathiazine-5-carboxylic acid
null
null
null
InChI=1S/C10H9ClO2/c11-9-5-7(10(12)13)3-4-8(9)6-1-2-6/h3-6H,1-2H2,(H,12,13)
AIKOAOBVOSMYGN-UHFFFAOYSA-N
C1CC1C2=C(C=C(C=C2)C(=O)O)Cl
C10H9ClO2
C1CC1C2=C(C=C(C=C2)C(=O)O)Cl
3-chloro-4-cyclopropylbenzoic acid
3-chloro-4-cyclopropylbenzoic acid
{"alternativeParents":["CHEMONTID:0003102","CHEMONTID:0002565","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001205","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003097","intermediateNodes":["CHEMONTID:0003096"],"kingdom":"CHEMONTI...
{"ca":1,"ep":1,"us":1}
null
InChI=1S/C11H7N3O6.C7H10N2/c15-8(5-1-3-6(4-2-5)14(19)20)7-9(16)12-11(18)13-10(7)17;1-9(2)7-3-5-8-6-4-7/h1-4,7H,(H2,12,13,16,17,18);3-6H,1-2H3
AIKVTAFCOBREJS-UHFFFAOYSA-N
CN(C)C1=CC=NC=C1.O=C(C1C(=O)NC(=O)NC1=O)C1=CC=C(C=C1)[N](=O)=O
C18H17N5O6
null
null
5-(4-nitrobenzoyl)-1,3-diazinane-2,4,6-trione; N,N-dimethylpyridin-4-amine
null
null
null
InChI=1S/C18H20F3NO2/c1-3-5-10-22-17(23)15-12(4-2)11-24-16(15)13-6-8-14(9-7-13)18(19,20)21/h6-9,11H,3-5,10H2,1-2H3,(H,22,23)
AILARLINPMALAL-UHFFFAOYSA-N
CCCCNC(=O)C1=C(OC=C1CC)C2=CC=C(C=C2)C(F)(F)F
C18H20F3NO2
CCCCNC(=O)C1=C(OC=C1CC)C2=CC=C(C=C2)C(F)(F)F
N-butyl-4-ethyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxamide
N-butyl-4-ethyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxamide
{"alternativeParents":["CHEMONTID:0004759","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C48H54O9/c1-48(2)56-34-41(57-48)33-49-35-55-47-45(53-31-39-24-14-6-15-25-39)43(51-29-37-20-10-4-11-21-37)42(50-28-36-18-8-3-9-19-36)44(52-30-38-22-12-5-13-23-38)46(47)54-32-40-26-16-7-17-27-40/h3-27,41-47H,28-35H2,1-2H3
AILFPOHSXNFSKV-UHFFFAOYSA-N
CC1(C)OCC(COCOC2C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C2OCC2=CC=CC=C2)O1
C48H54O9
null
null
2,2-dimethyl-4-[({[2,3,4,5,6-pentakis(benzyloxy)cyclohexyl]oxy}methoxy)methyl]-1,3-dioxolane
null
null
null
InChI=1S/C14H7ClF5N5O2/c15-8-1-3-21-12(25-9(2-4-24-25)27-14(18,19)20)10(8)26-13-22-5-7(6-23-13)11(16)17/h1-6,11H
AILVDISQDCLEAM-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=CC=C2Cl)N2N=CC=C2OC(F)(F)F)N=C1
C14H7ClF5N5O2
null
null
2-({4-chloro-2-[5-(trifluoromethoxy)-1H-pyrazol-1-yl]pyridin-3-yl}oxy)-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C19H28N2O4S/c1-6-14-8-13(3)9-15(10-14)16-11-19(24-7-2,25-21-16)18(26)20-12-17(22-4)23-5/h8-10,17H,6-7,11-12H2,1-5H3,(H,20,26)
AILVIEKXKPETOR-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(CC)=CC(C)=C1)C(=S)NCC(OC)OC
C19H28N2O4S
null
null
N-(2,2-dimethoxyethyl)-5-ethoxy-3-(3-ethyl-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbothioamide
null
null
null
InChI=1S/C32H27ClFN3O4/c33-20-6-9-29-24(15-20)27-17-28(38)25(18-37(27)13-12-32(41-29)10-11-32)23(14-19-4-2-1-3-5-19)31(40)36-21-7-8-22(30(35)39)26(34)16-21/h1-9,15-18,23H,10-14H2,(H2,35,39)(H,36,40)
AILVXIYXUNCRTO-UHFFFAOYSA-N
NC(=O)C1=C(F)C=C(NC(=O)C(CC2=CC=CC=C2)C2=CN3CCC4(CC4)OC4=CC=C(Cl)C=C4C3=CC2=O)C=C1
C32H27ClFN3O4
null
null
4-(2-{4'-chloro-15'-oxo-8'-oxa-12'-azaspiro[cyclopropane-1,9'-tricyclo[10.4.0.0²,⁷]hexadecane]-1'(16'),2',4',6',13'-pentaen-14'-yl}-3-phenylpropanamido)-2-fluorobenzamide
null
null
null
InChI=1S/C18H54Ge7N3/c1-20(2,3)26(21(4,5)6)19(27(22(7,8)9)23(10,11)12)28(24(13,14)15)25(16,17)18/h1-18H3
AILWLZOQZPYSJA-UHFFFAOYSA-N
C[Ge](C)(C)N([Ge](N([Ge](C)(C)C)[Ge](C)(C)C)N([Ge](C)(C)C)[Ge](C)(C)C)[Ge](C)(C)C |^1:5|
C18H54Ge7N3
null
null
4-[bis(trimethylgermyl)amino]-2,2,6,6-tetramethyl-3,5-bis(trimethylgermyl)-3,5-diaza-2,4,6-trigermaheptan-4-yl
null
null
null
InChI=1S/C26H39NO6S/c1-6-7-8-10-20-16-23(28)25(22-15-19(4)11-12-21(22)18(2)3)24(17-20)33-26(29)27-13-9-14-32-34(5,30)31/h15-17,21-22,28H,2,6-14H2,1,3-5H3,(H,27,29)/t21-,22+/m0/s1
AILZMJRIJSAFNV-FCHUYYIVSA-N
CCCCCC1=CC(=C(C(=C1)OC(=O)NCCCOS(=O)(=O)C)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
C26H39NO6S
CCCCCC1=CC(=C(C(=C1)OC(=O)NCCCOS(=O)(=O)C)C2C=C(CCC2C(=C)C)C)O
3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]propyl methanesulfonate
3-hydroxy-2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl N-[3-(methanesulfonyloxy)propyl]carbamate
null
null
null
InChI=1S/C13H16F3N5O2S/c14-13(15,16)8-19-23-6-11(22)21-3-1-9(2-4-21)12-20-10(5-18-17)7-24-12/h5,7-9H,1-4,6,17H2
AIMANMWYRCDTHB-UHFFFAOYSA-N
NN=CC1=CSC(=N1)C1CCN(CC1)C(=O)CON=CC(F)(F)F
C13H16F3N5O2S
null
null
1-[4-(4-methanehydrazonoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-{[(2,2,2-trifluoroethylidene)amino]oxy}ethan-1-one
null
null
null
InChI=1S/C23H27FN4O4/c1-6-14-32-27-22(18-10-9-11-19(24)15-18)17(3)26-25-16(2)20-12-7-8-13-21(20)28(31-5)23(29)30-4/h7-13,15H,6,14H2,1-5H3/b25-16+,26-17+,27-22-
AIMAWRSAAJJLBE-AHZCCFOZSA-N
CCCO\N=C(\C(\C)=N\N=C(/C)C1=C(C=CC=C1)N(OC)C(=O)OC)/C1=CC(F)=CC=C1
C23H27FN4O4
CCCON=C(C(C)=NN=C(C)C1=C(C=CC=C1)N(OC)C(=O)OC)C1=CC(F)=CC=C1
null
methyl N-{2-[(1E)-1-[(E)-2-[(1E)-1-(3-fluorophenyl)-1-(propoxyimino)propan-2-ylidene]hydrazin-1-ylidene]ethyl]phenyl}-N-methoxycarbamate
null
null
null