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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C17H20ClN3O2S/c1-17(2,8-6-4-5-7-9-19)21-15(22)16(24-3)23-14-10-13(18)11-20-12-14/h10-12,16H,4-5,7H2,1-3H3,(H,21,22)
AOGXQSOBCGTMPF-UHFFFAOYSA-N
CSC(OC1=CN=CC(Cl)=C1)C(=O)NC(C)(C)C#CCCCC#N
C17H20ClN3O2S
null
null
2-[(5-chloropyridin-3-yl)oxy]-N-(7-cyano-2-methylhept-3-yn-2-yl)-2-(methylsulfanyl)acetamide
null
null
null
InChI=1S/C14H13BrClNO2S/c1-19-12(9-2-4-10(16)5-3-9)8-17-14(18)11-6-7-20-13(11)15/h2-7,12H,8H2,1H3,(H,17,18)
AOGYLXDFJOAQGJ-UHFFFAOYSA-N
COC(CNC(=O)C1=C(Br)SC=C1)C1=CC=C(Cl)C=C1
C14H13BrClNO2S
null
null
2-bromo-N-[2-(4-chlorophenyl)-2-methoxyethyl]thiophene-3-carboxamide
null
null
null
InChI=1S/C17H11ClN2O3/c18-13-4-1-11(2-5-13)17(21)8-3-12-10-19-16-9-14(20(22)23)6-7-15(12)16/h1-10,19H
AOGZTOWEUSCQAR-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=O)C=CC1=CNC2=CC(=CC=C12)[N](=O)=O
C17H11ClN2O3
ClC1=CC=C(C=C1)C(=O)C=CC1=CNC2=CC(=CC=C12)N(=O)=O
null
1-(4-chlorophenyl)-3-(6-nitro-1H-indol-3-yl)prop-2-en-1-one
null
null
null
InChI=1S/C23H27N7O3/c1-13-10-29-22(26-30(23(29)31)14(2)12-32-5)25-21(13)28-7-6-19-18(11-28)8-17(9-24-19)20-15(3)27-33-16(20)4/h8-10,14H,6-7,11-12H2,1-5H3
AOHCKHDJOLZERS-UHFFFAOYSA-N
CC1=CN2C(=NN(C2=O)C(C)COC)N=C1N3CCC4=C(C3)C=C(C=N4)C5=C(ON=C5C)C
C23H27N7O3
CC1=CN2C(=NN(C2=O)C(C)COC)N=C1N3CCC4=C(C3)C=C(C=N4)C5=C(ON=C5C)C
7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(1-methoxypropan-2-yl)-6-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl]-2-(1-methoxypropan-2-yl)-6-methyl-2H,3H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
null
null
null
InChI=1S/C26H29N5O4/c1-35-23-9-6-19(15-28-23)21(14-24(32)33)31-12-11-30-16-17(13-22(30)26(31)34)4-7-20-8-5-18-3-2-10-27-25(18)29-20/h2-3,6,9-10,13,15-16,20-21H,4-5,7-8,11-12,14H2,1H3,(H,27,29)(H,32,33)/t20-,21-/m0/s1
AOHFVURQJRDYPW-SFTDATJTSA-N
COC1=NC=C(C=C1)[C@H](CC(O)=O)N1CCN2C=C(CC[C@H]3CCC4=CC=CNC4=N3)C=C2C1=O
C26H29N5O4
null
null
(3S)-3-(6-methoxypyridin-3-yl)-3-(1-oxo-7-{2-[(2S)-2,3,4,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl)propanoic acid
null
null
null
InChI=1S/C24H22ClN7O3/c1-14-11-27-13-20(29-14)15-3-4-17(19(25)10-15)18-9-16-12-28-23(26-2)30-21(16)32(22(18)33)6-5-31-7-8-35-24(31)34/h3-4,9-13H,5-8H2,1-2H3,(H,26,28,30)
AOHHDIHHIYJBRD-UHFFFAOYSA-N
CC1=CN=CC(=N1)C2=CC(=C(C=C2)C3=CC4=CN=C(N=C4N(C3=O)CCN5CCOC5=O)NC)Cl
C24H22ClN7O3
CC1=CN=CC(=N1)C2=CC(=C(C=C2)C3=CC4=CN=C(N=C4N(C3=O)CCN5CCOC5=O)NC)Cl
3-[2-[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3-oxazolidin-2-one
3-(2-{6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(methylamino)-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-8-yl}ethyl)-1,3-oxazolidin-2-one
null
{"us":1}
null
InChI=1S/C39H65N5O5Si/c1-27(41-34(45)47-37(5,6)7)18-16-17-19-29-25-30(22-23-40-29)43(35(46)48-38(8,9)10)33-26-32(42-44(33)36(2,3)4)28-20-21-31(24-28)49-50(14,15)39(11,12)13/h17,19,22-23,25-28,31H,16,18,20-21,24H2,1-15H3,(H,41,45)/b19-17+/t27-,28-,31+/m0/s1
AOHHNQBIWYVMHK-LWBYYQCZSA-N
C[C@@H](CC/C=C/C1=NC=CC(=C1)N(C2=CC(=NN2C(C)(C)C)[C@H]3CC[C@H](C3)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
C39H65N5O5Si
CC(CCC=CC1=NC=CC(=C1)N(C2=CC(=NN2C(C)(C)C)C3CCC(C3)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
tert-butyl N-[2-tert-butyl-5-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]pyrazol-3-yl]-N-[2-[(E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-enyl]pyridin-4-yl]carbamate
tert-butyl N-{2-[(1E,5S)-5-{[(tert-butoxy)carbonyl]amino}hex-1-en-1-yl]pyridin-4-yl}-N-{1-tert-butyl-3-[(1S,3R)-3-[(tert-butyldimethylsilyl)oxy]cyclopentyl]-1H-pyrazol-5-yl}carbamate
null
null
null
InChI=1S/C11H6N4O4/c12-6-7-1-2-8(9(5-7)15(17)18)10(16)14-11-13-3-4-19-11/h1-5H,(H,13,14,16)
AOHIENIZRJAEBV-UHFFFAOYSA-N
O=C(NC1=NC=CO1)C1=C(C=C(C=C1)C#N)[N](=O)=O
C11H6N4O4
null
null
4-cyano-2-nitro-N-(1,3-oxazol-2-yl)benzamide
null
null
null
InChI=1S/C13H15NO2/c1-9(15)14-11-7-4-6-10-5-2-3-8-12(16)13(10)11/h4,6-7H,2-3,5,8H2,1H3,(H,14,15)
AOHOBLTUWALNIR-UHFFFAOYSA-N
CC(=O)NC1=CC=CC2=C1C(=O)CCCC2
C13H15NO2
CC(=O)NC1=CC=CC2=C1C(=O)CCCC2
N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-4-yl)acetamide
N-{9-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl}acetamide
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004506","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":...
{"us":2}
null
InChI=1S/C21H26O6/c1-24-21-20(26-14-16-10-6-3-7-11-16)19(18(23)17(12-22)27-21)25-13-15-8-4-2-5-9-15/h2-11,17-23H,12-14H2,1H3/t17-,18+,19+,20-,21+/m1/s1/i18D
AOHYQGVMTDLXSL-COTHAHMJSA-N
[2H][C@@]1(O)[C@@H](CO)O[C@H](OC)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
C21H26O6
COC1C(C(C(C(O1)CO)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3
(2~{R},3~{R},4~{S},5~{R},6~{S})-3-deuterio-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
(2R,3R,4R,5R,6S)-4,5-bis(benzyloxy)-2-(hydroxymethyl)-6-methoxy(3-²H)oxan-3-ol
null
null
null
InChI=1S/C21H20Cl3N5O3/c1-4-18(14-8-13(22)9-17-16(14)10-31-21(17,23)24)25-32-11-15-12(2)6-5-7-19(15)29-20(30)28(3)26-27-29/h5-9H,4,10-11H2,1-3H3
AOIBASSDNWBNGB-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=C2COC(Cl)(Cl)C2=CC(Cl)=C1
C21H20Cl3N5O3
null
null
1-methyl-4-{3-methyl-2-[({[1-(1,1,6-trichloro-1,3-dihydro-2-benzofuran-4-yl)propylidene]amino}oxy)methyl]phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H28N4O5/c1-13-7-14(2)9-16(8-13)18-10-24-20(21(28)19-15(3)25-26(4)22(19)29)23(30)27(18)17(11-31-5)12-32-6/h7-10,17,29H,11-12H2,1-6H3
AOICVLFSJVHIPR-UHFFFAOYSA-N
COCC(COC)N1C(=O)C(=NC=C1C1=CC(C)=CC(C)=C1)C(=O)C1=C(O)N(C)N=C1C
C23H28N4O5
null
null
1-(1,3-dimethoxypropan-2-yl)-6-(3,5-dimethylphenyl)-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C39H49N3O9/c1-24(50-38(2,3)4)32(42-33(43)28(21-25-15-10-8-11-16-25)41-37(47)51-39(5,6)7)34(44)40-29(22-26-17-12-9-13-18-26)35(45)49-30-20-14-19-27-23-48-36(46)31(27)30/h8-20,24,28-29,32,36,46H,21-23H2,1-7H3,(H,40,44)(H,41,47)(H,42,43)/t24-,28+,29+,32+,36+/m1/s1
AOIDYQANCURHND-YSELGSOBSA-N
C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC1=C2[C@@H](O)OCC2=CC=C1
C39H49N3O9
null
null
(3S)-3-hydroxy-1,3-dihydro-2-benzofuran-4-yl (2S)-2-[(2S,3R)-3-(tert-butoxy)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]butanamido]-3-phenylpropanoate
null
null
null
InChI=1S/C18H14F4N8O3S/c1-8-6-10(16-23-14(13(19)20)26-34-16)24-25-15(8)32-7-9-11(30-18(31)29(2)27-28-30)4-3-5-12(9)33-17(21)22/h3-6,13,17H,7H2,1-2H3
AOIMPMDNVHPHIK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N=N2)C2=NC(=NS2)C(F)F)C(OC(F)F)=CC=C1
C18H14F4N8O3S
null
null
1-[3-(difluoromethoxy)-2-[({6-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-4-methylpyridazin-3-yl}oxy)methyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H38OSi/c1-17(2)11-10-12-21(9,13-15-22)14-16-23(18(3)4,19(5)6)20(7)8/h11,15,18-20H,10,12-13H2,1-9H3/t21-/m1/s1
AOIRZOHGMBWYJI-OAQYLSRUSA-N
CC(C)[Si](C#C[C@](C)(CCC=C(C)C)CC=O)(C(C)C)C(C)C
C21H38OSi
CC(C)[Si](C#CC(C)(CCC=C(C)C)CC=O)(C(C)C)C(C)C
(3R)-3,7-dimethyl-3-[2-tri(propan-2-yl)silylethynyl]oct-6-enal
(3R)-3,7-dimethyl-3-{2-[tris(propan-2-yl)silyl]ethynyl}oct-6-enal
null
null
null
InChI=1S/C27H29N9O3/c1-33(24(37)18-34-12-4-5-13-34)21-10-11-23(29-16-21)30-27(38)26-31-25(20-8-6-14-35(39)17-20)32-36(26)22-9-3-2-7-19(22)15-28/h2-3,6-11,14,16-17H,4-5,12-13,15,18,28H2,1H3,(H,29,30,38)
AOIXIOLGJWRMRJ-UHFFFAOYSA-N
CN(C(=O)CN1CCCC1)C1=CC=C(NC(=O)C2=NC(=NN2C2=C(CN)C=CC=C2)C2=C[N](=O)=CC=C2)N=C1
C27H29N9O3
null
null
1-[2-(aminomethyl)phenyl]-N-{5-[N-methyl-2-(pyrrolidin-1-yl)acetamido]pyridin-2-yl}-3-(1-oxo-1λ⁵-pyridin-3-yl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C27H25F3N2O2S/c1-2-3-6-11-20-16-18-22(19-17-20)25-26(35(33,34)27(28,29)30)24(21-12-7-4-8-13-21)31-32(25)23-14-9-5-10-15-23/h4-5,7-10,12-19H,2-3,6,11H2,1H3
AOIZCODKDBCKMH-UHFFFAOYSA-N
CCCCCC1=CC=C(C=C1)C1=C(C(=NN1C1=CC=CC=C1)C1=CC=CC=C1)[S](=O)(=O)C(F)(F)F
C27H25F3N2O2S
CCCCCC1=CC=C(C=C1)C2=C(C(=NN2C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C(F)(F)F
5-(4-pentylphenyl)-1,3-diphenyl-4-(trifluoromethylsulfonyl)pyrazole
5-(4-pentylphenyl)-1,3-diphenyl-4-trifluoromethanesulfonyl-1H-pyrazole
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0004160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"jp":1}
null
InChI=1S/C8H6O4.H2S/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);1H2
AOJBRFMXOXWMFG-UHFFFAOYSA-N
C1=CC=C(C(=C1)C(=O)O)C(=O)O.S
C8H8O4S
C1=CC=C(C(=C1)C(=O)O)C(=O)O.S
phthalic acid;sulfane
benzene-1,2-dicarboxylic acid sulfane
{"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0001205","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002565","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000176","substituents":["Ben...
{"ep":1}
null
InChI=1S/C24H16N4O4.C12H27N9O2.2K/c29-23(30)16-7-5-11-1-3-13-9-15-10-14-4-2-12-6-8-17(24(31)32)26-19(12)21(14)28-22(15)27-20(13)18(11)25-16;13-7(3-1-5-19-11(15)16)10(23)21-8(9(14)22)4-2-6-20-12(17)18;;/h5-10H,1-4H2,(H,29,30)(H,31,32);7-8H,1-6,13H2,(H2,14,22)(H,21,23)(H4,15,16,19)(H4,17,18,20);;/t;7-,8-;;/m.0../s1
AOJCATWXNFPTCL-QMAISDHCSA-N
[K].[K].OC(=O)C1=CC=C2CCC3=CC4=CC5=C(N=C4N=C3C2=N1)C1=NC(=CC=C1CC5)C(O)=O.N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
C36H43K2N13O6
null
null
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamide 2,5,23,26-tetraazahexacyclo[12.12.0.0³,¹².0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1,3(12),4,6,8,13,15,19,21,23,25-undecaene-6,22-dicarboxylic acid dipotassium
null
null
null
InChI=1S/C20H14ClF6N7O2/c1-32-15(14(17(23)24)16(29-32)20(25,26)27)9-6-11(21)18(28-7-9)36-8-10-12(22)4-3-5-13(10)34-19(35)33(2)30-31-34/h3-7,17H,8H2,1-2H3
AOJCFQLGSSLMNT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=C(C=C2Cl)C2=C(C(F)F)C(=NN2C)C(F)(F)F)C(F)=CC=C1
C20H14ClF6N7O2
null
null
1-{2-[({3-chloro-5-[4-(difluoromethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]pyridin-2-yl}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H30Cl2F3N5O10S2/c1-6-48-22(39)23(45-21(38)13-7-9-35(10-8-13)25(41)47-26(2,3)4)46-24(40)33-19-18(49(5)44)20(37(42)43)34-36(19)17-15(28)11-14(12-16(17)29)27(30,31)32/h11-13,23H,6-10H2,1-5H3,(H,33,40)
AOJCVQURSIZBMR-UHFFFAOYSA-N
CCSC(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)[N](=O)=O)[S](C)=O)OC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
C27H30Cl2F3N5O10S2
null
null
1-tert-butyl 4-{1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methanesulfinyl-3-nitro-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(ethylsulfanyl)-2-oxoethyl} piperidine-1,4-dicarboxylate
null
null
null
InChI=1S/C25H18F6N4O5/c1-4-13-7-6-8-18(35-24(36)34(3)32-33-35)15(13)12-38-20-10-17(26)14(9-16(20)25(29,30)31)19-11-21(37-5-2)22(39-19)40-23(27)28/h1,6-11,23H,5,12H2,2-3H3
AOJGPHBHFJLEBQ-UHFFFAOYSA-N
CCOC1=C(OC(F)F)OC(=C1)C1=CC(=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C25H18F6N4O5
null
null
1-[2-({4-[5-(difluoromethoxy)-4-ethoxyfuran-2-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H28Si.2Cl.Zr/c1-5-6-11-19-17-25(23-15-10-8-13-21(19)23)26(3,4)24-16-18(2)20-12-7-9-14-22(20)24;;;/h7-10,12-17H,5-6,11H2,1-4H3;;;/q-2;2*-1;+4
AOJJBJKEDBJNEF-UHFFFAOYSA-N
[Zr+4]123456789([C]%10%11=CC=CC=[C]1%10[C]2(C)=[CH]3[C-]4%11[Si]([C-]51[CH]6=[C]7(CCCC)[C]82=CC=CC=[C]912)(C)C)([Cl-])[Cl-] |c:3,31,(3.46,7.06,;3.31,2.66,;2.79,1.21,;3.68,,;5.16,.15,;5.77,1.52,;4.94,2.9,;6.63,3.91,;7.09,3.85,;3.93,5.04,;1.7,3.14,;.59,7.02,;1.7,10.95,;3.93,9.06,;6.63,10.18,;7.03,10.41,;7.43,10.18,;7.83,...
C25H28Cl2SiZr
[Zr+4]123456789([C]%10%11=CC=CC=[C]1%10[C]2(C)=[CH]3[C-]4%11[Si]([C-]51[CH]6=[C]7(CCCC)[C]82=CC=CC=[C]912)(C)C)([Cl-])[Cl-]
null
null
null
null
null
InChI=1S/C23H22F4N6O2S/c1-13(2)21-28-20(36-4)11-32(21)14-8-9-19(16(10-14)23(25,26)27)35-12-15-17(24)6-5-7-18(15)33-22(34)31(3)29-30-33/h5-11,13H,12H2,1-4H3
AOJOGUISIPNMAQ-UHFFFAOYSA-N
CSC1=CN(C(=N1)C(C)C)C1=CC(=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C23H22F4N6O2S
null
null
1-[3-fluoro-2-({4-[4-(methylsulfanyl)-2-(propan-2-yl)-1H-imidazol-1-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H38ClNOS2/c1-8-9-11-20(2)22(4)33-27(16-17-32-26-15-14-23(29)18-21(26)3)30-24-12-10-13-25(19-24)31-28(5,6)7/h10,12-20,22H,8-9,11H2,1-7H3/b17-16+,30-27?
AOJTUMHSXGIGSY-BYZWBWQQSA-N
CCCCC(C)C(C)SC(\C=C\SC1=C(C)C=C(Cl)C=C1)=NC1=CC(OC(C)(C)C)=CC=C1
C28H38ClNOS2
null
null
(2E)-N-[3-(tert-butoxy)phenyl]-3-[(4-chloro-2-methylphenyl)sulfanyl]-1-[(3-methylheptan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C9H11N/c1-9(4-10)5-2-6-7(3-5)8(6)9/h5-8H,2-3H2,1H3
AOJXNKCVGOFKOC-UHFFFAOYSA-N
CC1(C#N)C2C3CC1CC23
C9H11N
CC1(C#N)C2C3CC1CC23
null
3-methyltricyclo[2.2.1.0²,⁶]heptane-3-carbonitrile
null
null
null
InChI=1S/C27H28F4N8O3/c1-14-11-39(12-15(2)34-14)21-5-4-18(24(40)35-17-8-16-13-38(3)37-22(16)20(28)9-17)23-19(21)10-33-26(36-23)42-7-6-32-25(41)27(29,30)31/h4-5,8-10,13-15,34H,6-7,11-12H2,1-3H3,(H,32,41)(H,35,40)/t14-,15-/m1/s1
AOJXNTPEGMMEMR-HUUCEWRRSA-N
C[C@@H]1CN(C[C@@H](C)N1)C1=CC=C(C(=O)NC2=CC3=CN(C)N=C3C(F)=C2)C2=C1C=NC(OCCNC(=O)C(F)(F)F)=N2
C27H28F4N8O3
CC1CN(CC(C)N1)C1=CC=C(C(=O)NC2=CC3=CN(C)N=C3C(F)=C2)C2=C1C=NC(OCCNC(=O)C(F)(F)F)=N2
null
5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methyl-2H-indazol-5-yl)-2-[2-(2,2,2-trifluoroacetamido)ethoxy]quinazoline-8-carboxamide
null
null
null
InChI=1S/C52H92N24O23/c53-23(7-10-34(54)82)39(89)68-27(8-11-35(55)83)44(94)73-31(20-79)47(97)75-33(22-81)49(99)76-32(21-80)48(98)74-30(19-78)46(96)72-28(9-12-37(85)86)43(93)70-24(4-1-13-62-50(56)57)40(90)65-16-36(84)67-29(18-77)45(95)71-26(6-3-15-64-52(60)61)42(92)69-25(5-2-14-63-51(58)59)41(91)66-17-38(87)88/h23-33,77...
AOJYEDTUQWGBPA-PGXDWVJQSA-N
N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
C52H92N24O23
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl...
null
null
null
InChI=1S/C21H32BrCl3O3Si/c1-15(13-28-29(5,6)20(2,3)4)7-12-18(16-8-10-17(22)11-9-16)19(26)27-14-21(23,24)25/h8-11,15,18H,7,12-14H2,1-6H3/t15-,18+/m0/s1
AOJYXOVRJNHJBS-MAUKXSAKSA-N
C[C@@H](CC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1=CC=C(Br)C=C1)CO[Si](C)(C)C(C)(C)C
C21H32BrCl3O3Si
CC(CCC(C1=CC=C(C=C1)Br)C(=O)OCC(Cl)(Cl)Cl)CO[Si](C)(C)C(C)(C)C
2,2,2-trichloroethyl (2R,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate
2,2,2-trichloroethyl (2R,5S)-2-(4-bromophenyl)-6-[(tert-butyldimethylsilyl)oxy]-5-methylhexanoate
null
null
null
InChI=1S/C50H28N2O/c1-2-15-37-36(14-1)45-39-23-21-29-28-51-26-25-31(29)47(39)52(48(45)49-46(37)38-16-6-10-20-44(38)53-49)30-22-24-35-34-13-5-9-19-42(34)50(43(35)27-30)40-17-7-3-11-32(40)33-12-4-8-18-41(33)50/h1-28H
AOJZALBJDHQDOA-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C3C=CC=CC3=C3C4=CC=C5C=NC=CC5=C4N(C3=C12)C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1
C50H28N2O
null
null
28-{9,9'-spirobi[fluoren]-2-yl}-3-oxa-23,28-diazaheptacyclo[15.11.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁶.0¹⁸,²⁷.0²¹,²⁶]octacosa-1,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
null
null
null
InChI=1S/C15H20Br2N3O5P/c1-19-10(9-25-26(18,23)20(5-3-16)6-4-17)7-11-14(19)12(21)8-13(24-2)15(11)22/h7-8H,3-6,9H2,1-2H3,(H2,18,23)
AOKALVYURCQZDZ-UHFFFAOYSA-N
CN1C(=CC2=C1C(=O)C=C(C2=O)OC)COP(=O)(N)N(CCBr)CCBr
C15H20Br2N3O5P
COC1=CC(=O)c2c(cc(COP(N)(=O)N(CCBr)CCBr)n2C)C1=O
2-[[amino-[bis(2-bromoethyl)amino]phosphoryl]oxymethyl]-5-methoxy-1-methylindole-4,7-dione
2-[({amino[bis(2-bromoethyl)amino]phosphoryl}oxy)methyl]-5-methoxy-1-methyl-4,7-dihydro-1H-indole-4,7-dione
{"alternativeParents":["CHEMONTID:0000398","CHEMONTID:0003670","CHEMONTID:0003870","CHEMONTID:0000408","CHEMONTID:0002809","CHEMONTID:0003891","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"...
null
null
InChI=1S/C20H14Cl2N2O3/c1-11(25)24-18(14-7-6-13(21)9-16(14)22)10-17(23-24)15-8-12-4-2-3-5-19(12)27-20(15)26/h2-9,18H,10H2,1H3
AOKAUROLFXANDP-UHFFFAOYSA-N
CC(=O)N1C(CC(=N1)C2=CC3=CC=CC=C3OC2=O)C4=C(C=C(C=C4)Cl)Cl
C20H14Cl2N2O3
CC(=O)N1C(CC(=N1)C2=CC3=CC=CC=C3OC2=O)C4=C(C=C(C=C4)Cl)Cl
3-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]chromen-2-one
3-[1-acetyl-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2H-chromen-2-one
{"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0002564","CHEMONTID:0000481","CHEMONTID:0001030","CHEMONTID:0000088","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C14H18O3/c1-2-5-13-6-4-12(15)10-11(13)3-7-14(13)16-8-9-17-14/h2,5,10H,3-4,6-9H2,1H3/b5-2+/t13-/m0/s1
AOKCITYRUHCIPK-NDRDAGNVSA-N
C\C=C\[C@]12CCC(=O)C=C1CCC21OCCO1
C14H18O3
CC=CC12CCC(=O)C=C1CCC21OCCO1
null
(7'aR)-7'a-[(1E)-prop-1-en-1-yl]-2',3',5',6',7',7'a-hexahydrospiro[1,3-dioxolane-2,1'-inden]-5'-one
null
null
null
InChI=1S/C16H24ClN3O2/c1-3-8-19-11-15(12-20(19)9-4-2)22-16(21)18-14-7-5-6-13(17)10-14/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,18,21)
AOKGTZAZLBAOLE-UHFFFAOYSA-N
CCCN1CC(CN1CCC)OC(=O)NC1=CC(Cl)=CC=C1
C16H24ClN3O2
null
null
1,2-dipropylpyrazolidin-4-yl N-(3-chlorophenyl)carbamate
null
null
null
InChI=1S/C13H10N4O2S/c1-7-6-20-13(14-7)17-16-10-11(18)8-4-2-3-5-9(8)15-12(10)19/h2-6H,1H3,(H2,15,18,19)
AOKJQLCRWFITDU-UHFFFAOYSA-N
CC1=CSC(N=NC2=C(O)C3=CC=CC=C3NC2=O)=N1
C13H10N4O2S
null
null
4-hydroxy-3-[2-(4-methyl-1,3-thiazol-2-yl)diazen-1-yl]-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C23H25NO3S/c1-5-15-16(12(3)22(28-15)13-10-11(2)7-9-24-13)18-20(25)17-14-6-8-23(4,27-14)19(17)21(18)26/h7,9-10,14,17,19,26H,5-6,8H2,1-4H3
AOKODDXWGJIKFW-UHFFFAOYSA-N
CCC1=C(C(C)=C(S1)C1=CC(C)=CC=N1)C1=C(O)C2C(C3CCC2(C)O3)C1=O
C23H25NO3S
null
null
4-[2-ethyl-4-methyl-5-(4-methylpyridin-2-yl)thiophen-3-yl]-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C24H28F5NO7S/c1-5-30(13(3)4)18(33)12-37-22-17(38(35,36)6-2)11-10-14(20(22)23(25,26)24(27,28)29)21(34)19-15(31)8-7-9-16(19)32/h10-11,13,31H,5-9,12H2,1-4H3
AOKSWUPFEHNMON-UHFFFAOYSA-N
CCN(C(C)C)C(=O)COC1=C(C(=CC=C1[S](=O)(=O)CC)C(=O)C1=C(O)CCCC1=O)C(F)(F)C(F)(F)F
C24H28F5NO7S
CCN(C(C)C)C(=O)COC1=C(C(=CC=C1S(=O)(=O)CC)C(=O)C1=C(O)CCCC1=O)C(F)(F)C(F)(F)F
null
2-[6-(ethanesulfonyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-ethyl-N-(propan-2-yl)acetamide
null
null
null
InChI=1S/C19H23Cl2N3O3/c1-5-11(3)14(6-2)15-16(19(21)24-23-18(15)20)17-12(4)7-13(8-22-17)27-10-26-9-25/h7-8,25H,5-6,9-10H2,1-4H3
AOKVKLTXTRIOJQ-UHFFFAOYSA-N
CCC(C)=C(CC)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCOCO)C=N1
C19H23Cl2N3O3
null
null
[({6-[3,6-dichloro-5-(4-methylhex-3-en-3-yl)pyridazin-4-yl]-5-methylpyridin-3-yl}oxy)methoxy]methanol
null
null
null
InChI=1S/C21H19F4N3S/c22-17-9-5-15(6-10-17)19-26-27-20(28(19)18-11-12-18)29-13-1-2-14-3-7-16(8-4-14)21(23,24)25/h3-10,18H,1-2,11-13H2
AOKYCXKFLWQBJY-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=NN=C(SCCCC2=CC=C(C=C2)C(F)(F)F)N1C1CC1
C21H19F4N3S
null
null
4-cyclopropyl-3-(4-fluorophenyl)-5-({3-[4-(trifluoromethyl)phenyl]propyl}sulfanyl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C25H30F4N6O/c1-13(2)17-10-7-15(18(14(3)4)19(17)23-30-12-33(5)32-23)11-35(16-8-9-16)24(36)20-21(25(27,28)29)31-34(6)22(20)26/h7,10,12-14,16H,8-9,11H2,1-6H3
AOLAMLFXIXNILQ-UHFFFAOYSA-N
CC(C)C1=CC=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)(F)F)C(C(C)C)=C1C1=NN(C)C=N1
C25H30F4N6O
null
null
N-cyclopropyl-5-fluoro-1-methyl-N-{[3-(1-methyl-1H-1,2,4-triazol-3-yl)-2,4-bis(propan-2-yl)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C16H19Br2NO2S/c1-14(2)12-9-10-15(14,3)13(16(12,17)18)19-22(20,21)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-,15-/m0/s1
AOLBXHQHDGHFHG-WFASDCNBSA-N
[H][C@@]12CC[C@@](C)(C(=N[S](=O)(=O)C3=CC=CC=C3)C1(Br)Br)C2(C)C
C16H19Br2NO2S
[H]C12CCC(C)(C(=NS(=O)(=O)C3=CC=CC=C3)C1(Br)Br)C2(C)C
null
N-[(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]benzenesulfonamide
null
null
null
InChI=1S/C14H15F3N4O3S/c1-3-25(23,24)10-5-4-6-18-11(10)9-7-19-13(21(2)12(9)22)20-8-14(15,16)17/h4-7H,3,8H2,1-2H3,(H,19,20)
AOLGWCRVYVQMOV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC=C1)C1=CN=C(NCC(F)(F)F)N(C)C1=O
C14H15F3N4O3S
null
null
5-[3-(ethanesulfonyl)pyridin-2-yl]-3-methyl-2-[(2,2,2-trifluoroethyl)amino]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C45H61N5O12/c1-27(2)40-43(58)46-36(25-31-13-10-14-32(52)24-31)44(59)49-22-11-15-35(48-49)45(60)62-38(28(3)12-9-18-39(55)50-23-21-33(53)26-61-50)17-8-6-7-16-37(54)30(5)41(56)34(42(57)47-40)20-19-29(4)51/h6-10,12-14,16,18,24,27,30,34-38,40-41,48,52,54,56H,11,15,17,19-23,25-26H2,1-5H3,(H,46,58)(H,47,57)/b8-6+,16-...
AOLJEUSGUHVPRG-ICRBKERBSA-N
[H][C@@]12CCCN(N1)C(=O)[C@H](CC1=CC(O)=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)\C=C\C=C\C[C@H](OC2=O)C(\C)=C\C=C\C(=O)N1CCC(=O)CO1)C(C)C
C45H61N5O12
null
null
(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-18-[(2E,4E)-6-oxo-6-(5-oxo-1,2-oxazinan-2-yl)hexa-2,4-dien-2-yl]-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
null
null
null
InChI=1S/C41H59N11O12/c1-22(2)14-29(41(63)64)48-33(55)18-44-38(60)31-6-4-12-51(31)34(56)19-45-37(59)30(20-53)50-39(61)32-7-5-13-52(32)40(62)28(15-24-8-10-26(54)11-9-24)49-35(57)23(3)47-36(58)27(42)16-25-17-43-21-46-25/h8-11,17,21-23,27-32,53-54H,4-7,12-16,18-20,42H2,1-3H3,(H,43,46)(H,44,60)(H,45,59)(H,47,58)(H,48,55)(H...
AOLKFQPSGPXEFF-HVEPFCGMSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CN=CN1)C(O)=O
C41H59N11O12
null
null
(2S)-2-(2-{[(2S)-1-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]acetyl}pyrrolidin-2-yl]formamido}acetamido)-4-methylpentanoic acid
null
null
null
InChI=1S/C22H23F2N5O5/c1-22(2)18(25-20(30)34-22)12-8-9-17(13(10-12)19(23)24)33-11-14-15(6-5-7-16(14)32-4)29-21(31)28(3)26-27-29/h5-10,18-19H,11H2,1-4H3,(H,25,30)
AOLKMZXUQDPHHB-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1NC(=O)OC1(C)C)C(F)F
C22H23F2N5O5
null
null
1-(2-{[2-(difluoromethyl)-4-(5,5-dimethyl-2-oxo-1,3-oxazolidin-4-yl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H18F6N6O3S/c1-11-19(14-8-18(22(24,25)26)30-9-17(14)38-23(27,28)29)31-20(39-11)37-10-15-13(12-6-7-12)4-3-5-16(15)35-21(36)34(2)32-33-35/h3-5,8-9,12H,6-7,10H2,1-2H3
AOLNORZBZMXCFP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(C)S2)C2=CC(=NC=C2OC(F)(F)F)C(F)(F)F)C(=CC=C1)C1CC1
C23H18F6N6O3S
null
null
1-{3-cyclopropyl-2-[({5-methyl-4-[5-(trifluoromethoxy)-2-(trifluoromethyl)pyridin-4-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C42H60N10O18S/c1-20(53)34(44)42(70)52-15-5-8-28(52)41(69)48-24(11-14-32(59)60)37(65)49-25(16-21-6-3-2-4-7-21)39(67)47-22(9-12-30(55)56)36(64)46-23(10-13-31(57)58)38(66)51-27(19-71)40(68)50-26(17-29(43)54)35(63)45-18-33(61)62/h2-4,6-7,20,22-28,34,53,71H,5,8-19,44H2,1H3,(H2,43,54)(H,45,63)(H,46,64)(H,47,67)(H,48...
AOLQGKBRARECMU-VGTRAPBRSA-N
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(O)=O
C42H60N10O18S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-phenylpropanamido]-4-carboxybutanamido]-4-{[(1R)-1-{[(1S)-2-carbamoyl-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C12H12N2O/c1-2-4-11(5-3-1)14-8-10-9-15-7-6-12(10)13-14/h1-5,8H,6-7,9H2
AOLSTQKVMRIOTO-UHFFFAOYSA-N
C1CC2=NN(C=C2CO1)C1=CC=CC=C1
C12H12N2O
null
null
2-phenyl-2H,4H,6H,7H-pyrano[4,3-c]pyrazole
null
null
null
InChI=1S/C18H14ClNO4/c1-23-14-4-2-3-12(9-14)18-20-15(10-16(21)22)17(24-18)11-5-7-13(19)8-6-11/h2-9H,10H2,1H3,(H,21,22)
AOLULCFACZLDTF-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1=NC(CC(O)=O)=C(O1)C1=CC=C(Cl)C=C1
C18H14ClNO4
null
null
2-[5-(4-chlorophenyl)-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]acetic acid
null
null
null
InChI=1S/C18H22ClF3N4O/c1-11(2)15(12-7-6-8-13(19)9-12)26(24(3)4)17(27)14-10-25(5)23-16(14)18(20,21)22/h6-11,15H,1-5H3
AOLULNSSOYVACM-UHFFFAOYSA-N
CC(C)C(N(N(C)C)C(=O)C1=CN(C)N=C1C(F)(F)F)C1=CC(Cl)=CC=C1
C18H22ClF3N4O
null
null
N-[1-(3-chlorophenyl)-2-methylpropyl]-N',N',1-trimethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
null
null
null
InChI=1S/C16H14F3IN8O2S2/c1-8-5-4-6-10(28-15(29)27(2)25-26-28)9(8)7-31-14(30-3)23-22-11(16(17,18)19)12-21-13(20)32-24-12/h4-6H,7H2,1-3H3
AOLXKGQEZWKZRQ-UHFFFAOYSA-N
COC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1=NSC(I)=N1)C(F)(F)F
C16H14F3IN8O2S2
null
null
1-[2-({[methoxy({2-[2,2,2-trifluoro-1-(5-iodo-1,2,4-thiadiazol-3-yl)ethylidene]hydrazin-1-ylidene})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H73N13O16/c1-24(63)38(46(74)60-18-8-13-35(60)45(73)58-34(23-62)47(75)76)59-42(70)30(12-5-7-17-49)54-43(71)32(20-36(51)64)56-41(69)31(14-15-37(65)66)55-44(72)33(22-61)57-40(68)29(11-4-6-16-48)53-39(67)27(50)19-25-21-52-28-10-3-2-9-26(25)28/h2-3,9-10,21,24,27,29-35,38,52,61-63H,4-8,11-20,22-23,48-50H2,1H3,(H2...
AOLXLLBGTJPHRG-INNVRGSWSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O
C47H73N13O16
null
null
(4S)-4-{[(1S)-1-{[(1S)-5-amino-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]hexanamido]-3-hydroxypropanamido]butanoic acid
null
null
null
InChI=1S/C35H60N10O11/c1-18(2)16-23(42-30(50)21(11-12-26(38)47)40-29(49)20(37)17-27(39)48)33(53)44-14-6-10-25(44)32(52)43-28(19(3)46)34(54)45-15-7-9-24(45)31(51)41-22(35(55)56)8-4-5-13-36/h18-25,28,46H,4-17,36-37H2,1-3H3,(H2,38,47)(H2,39,48)(H,40,49)(H,41,51)(H,42,50)(H,43,52)(H,55,56)/t19-,20+,21+,22+,23+,24+,25+,28+/...
AOLZDQSZRBMXCH-AHRZXFDUSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(O)=O
C35H60N10O11
CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(O)=O
null
(2S)-6-amino-2-{[(2S)-1-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-4-carbamoylbutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}hexanoic acid
null
null
null
InChI=1S/C24H25F3N2O4/c1-6-11-29-22(30)19(20(33-23(31)13(2)3)21(28-29)24(25,26)27)18-14(4)7-8-15-9-10-16(32-5)12-17(15)18/h7-10,12-13H,6,11H2,1-5H3
AOMCFUDJSZQYLV-UHFFFAOYSA-N
CCCN1N=C(C(OC(=O)C(C)C)=C(C1=O)C1=C(C)C=CC2=C1C=C(OC)C=C2)C(F)(F)F
C24H25F3N2O4
null
null
5-(7-methoxy-2-methylnaphthalen-1-yl)-6-oxo-1-propyl-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C109H178N32O51/c1-46(118-87(169)49(4)122-94(176)60(22-27-77(158)159)129-101(183)65(41-144)124-73(153)36-113-72(152)35-114-91(173)56(112)39-142)84(166)119-50(5)88(170)126-57(17-11-13-31-110)95(177)128-59(21-26-76(156)157)93(175)121-48(3)86(168)117-47(2)85(167)120-51(6)89(171)127-58(18-12-14-32-111)96(178)133-64...
AOMCMRAVEVANOA-USUFXMGMSA-N
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CO)...
C109H178N32O51
CC(O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(N)CO)C(C)O)C(=O)NC(CO)C(=O)NC(CCC(O)=O)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)N1CCCC...
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-[({[(1S)-1-{[(1S)-3-carboxy-1-{[(2S,3R)-1-[(2S)-2-[({[(1S,2R)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}propyl]carbamoyl...
null
null
null
InChI=1S/C30H37ClN2O9S/c1-19(2)33(43(38,39)14-4-10-31)12-11-32-17-24(20-5-8-25-21(15-20)9-13-41-25)28(30(36)37)29(32)23-7-6-22(40-3)16-26(23)42-18-27(34)35/h5-9,13,15-16,19,24,28-29H,4,10-12,14,17-18H2,1-3H3,(H,34,35)(H,36,37)/t24-,28-,29+/m1/s1
AOMHSSDFJCMNLP-USOMCTOXSA-N
COC1=CC(OCC(O)=O)=C(C=C1)[C@H]1[C@@H]([C@H](CN1CCN(C(C)C)[S](=O)(=O)CCCCl)C1=CC=C2OC=CC2=C1)C(O)=O
C30H37ClN2O9S
null
null
(2R,3R,4S)-4-(1-benzofuran-5-yl)-2-[2-(carboxymethoxy)-4-methoxyphenyl]-1-{2-[N-(propan-2-yl)3-chloropropanesulfonamido]ethyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C14H18O2/c15-13-11-9-3-5-10(6-4-9)12(11)14(16-13)7-1-2-8-14/h3,5,9-12H,1-2,4,6-8H2
AOMIVGNSNKDLHH-UHFFFAOYSA-N
O=C1OC2(CCCC2)C2C1C1CCC2C=C1
C14H18O2
O=C1OC2(CCCC2)C2C1C1CCC2C=C1
null
4'-oxaspiro[cyclopentane-1,3'-tricyclo[5.2.2.0²,⁶]undecan]-8'-en-5'-one
null
null
null
InChI=1S/C17H14Cl2N4O3S/c1-2-22-16(11-3-6-13(18)7-4-11)20-21-17(22)27(26)10-12-5-8-14(23(24)25)9-15(12)19/h3-9H,2,10H2,1H3
AOMJFHYXDZWWAX-UHFFFAOYSA-N
CCN1C(=NN=C1[S](=O)CC1=C(Cl)C=C(C=C1)[N](=O)=O)C1=CC=C(Cl)C=C1
C17H14Cl2N4O3S
null
null
3-[(2-chloro-4-nitrophenyl)methanesulfinyl]-5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C22H19Cl2F2N3O3S/c1-5-15(30)32-18-14(9-27)28-29(4)20(31)17(18)16-11-6-10(23)7-13(24)12(11)8-22(2,3)19(16)33-21(25)26/h6-7,21H,5,8H2,1-4H3
AOMQCWPRCJJZBQ-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(C)N=C1C#N)C1=C(SC(F)F)C(C)(C)CC2=C(Cl)C=C(Cl)C=C12
C22H19Cl2F2N3O3S
null
null
3-cyano-5-{5,7-dichloro-2-[(difluoromethyl)sulfanyl]-3,3-dimethyl-3,4-dihydronaphthalen-1-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C30H27N3O2/c1-34-21-10-12-22(13-11-21)35-23-7-4-6-19(15-23)29-26-16-18-5-2-3-8-24(18)28(26)25-17-20(30(31)32)9-14-27(25)33-29/h2-15,17,26,28-29,33H,16H2,1H3,(H3,31,32)
AOMYTNHMELVSPF-UHFFFAOYSA-N
COC1=CC=C(C=C1)OC2=CC=CC(=C2)C3C4CC5=CC=CC=C5C4C6=C(N3)C=CC(=C6)C(=N)N
C30H27N3O2
COC1=CC=C(C=C1)OC2=CC=CC(=C2)C3C4CC5=CC=CC=C5C4C6=C(N3)C=CC(=C6)C(=N)N
6-[3-(4-methoxyphenoxy)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
6-[3-(4-methoxyphenoxy)phenyl]-5H,6H,6aH,7H,11bH-indeno[2,1-c]quinoline-2-carboximidamide
{"alternativeParents":["CHEMONTID:0004155","CHEMONTID:0002463","CHEMONTID:0001715","CHEMONTID:0000027","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"...
{"us":1}
null
InChI=1S/C15H10ClF5N2O4S/c16-8-6-22-13(23-7-8)26-9-2-1-3-10-11(9)12(27-28(10)24)25-5-4-14(17,18)15(19,20)21/h1-3,6-7,12H,4-5H2
AONBHSICSMTDKO-UHFFFAOYSA-N
FC(F)(F)C(F)(F)CCOC1O[S](=O)C2=CC=CC(OC3=NC=C(Cl)C=N3)=C12
C15H10ClF5N2O4S
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-(3,3,4,4,4-pentafluorobutoxy)-3H-2,1λ⁴-benzoxathiol-1-one
null
null
null
InChI=1S/C19H12ClFN2OS/c20-14-5-1-12(2-6-14)9-23-19(24)17-11-25-10-16(17)18(22-23)13-3-7-15(21)8-4-13/h1-8,10-11H,9H2
AONLDWREBPZOSZ-UHFFFAOYSA-N
C1=CC(=CC=C1CN2C(=O)C3=CSC=C3C(=N2)C4=CC=C(C=C4)F)Cl
C19H12ClFN2OS
C1=CC(=CC=C1CN2C(=O)C3=CSC=C3C(=N2)C4=CC=C(C=C4)F)Cl
3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)thieno[3,4-d]pyridazin-4-one
2-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H,2H-thieno[3,4-d]pyridazin-1-one
null
null
null
InChI=1S/C26H30ClN3O4S/c1-34-25(32)19-6-10-21(11-7-19)28-26(33)29-22-12-14-35-23(22)24(31)30-13-2-3-18(16-30)15-17-4-8-20(27)9-5-17/h4-11,18,22-23H,2-3,12-16H2,1H3,(H2,28,29,33)
AONNXQNYSWZUSQ-UHFFFAOYSA-N
COC(=O)C1=CC=C(NC(=O)NC2CCSC2C(=O)N2CCCC(CC3=CC=C(Cl)C=C3)C2)C=C1
C26H30ClN3O4S
null
null
methyl 4-{[(2-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}thiolan-3-yl)carbamoyl]amino}benzoate
null
null
null
InChI=1S/C22H23N3O3S/c1-3-29(27)8-7-28-22(26)11-20(19-10-17(12-23)14-25-15-19)21(13-24)18-6-4-5-16(2)9-18/h4-6,9-10,14-15,20-21H,3,7-8,11H2,1-2H3/t20-,21+,29?/m0/s1
AONXBXDNDVCPRK-CLPQNXSUSA-N
CC[S](=O)CCOC(=O)C[C@H]([C@H](C#N)C1=CC(C)=CC=C1)C1=CN=CC(=C1)C#N
C22H23N3O3S
CCS(=O)CCOC(=O)CC(C(C#N)C1=CC(C)=CC=C1)C1=CN=CC(=C1)C#N
null
2-(ethanesulfinyl)ethyl (3R,4S)-4-cyano-3-(5-cyanopyridin-3-yl)-4-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C21H25N3O3S/c1-15-4-3-5-18(22-15)13-28(26,27)23-17-7-8-19-16(12-17)6-9-20(25)24(19)14-21(2)10-11-21/h3-5,7-8,12,23H,6,9-11,13-14H2,1-2H3
AOOMQYVGZYKGRC-UHFFFAOYSA-N
CC1=NC(C[S](=O)(=O)NC2=CC=C3N(CC4(C)CC4)C(=O)CCC3=C2)=CC=C1
C21H25N3O3S
null
null
N-{1-[(1-methylcyclopropyl)methyl]-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}-1-(6-methylpyridin-2-yl)methanesulfonamide
null
null
null
InChI=1S/C24H25ClN4O4S/c1-5-31-20-9-7-8-19(29-24(30)28(4)26-27-29)17(20)14-32-21-11-10-16(13-18(21)25)22-12-15(3)23(33-22)34-6-2/h7-13H,5-6,14H2,1-4H3
AOONZJCZGPMJPN-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C1=CC(C)=C(O1)SCC
C24H25ClN4O4S
null
null
1-[2-({2-chloro-4-[5-(ethylsulfanyl)-4-methylfuran-2-yl]phenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H7F2N3O6/c14-6-3-16-12(17-4-6)23-10-8(15)2-1-7-9(10)13(20,5-18(21)22)24-11(7)19/h1-4,20H,5H2
AOOREUPGZXOYLA-UHFFFAOYSA-N
OC1(C[N](=O)=O)OC(=O)C2=CC=C(F)C(OC3=NC=C(F)C=N3)=C12
C13H7F2N3O6
null
null
5-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-3-hydroxy-3-(nitromethyl)-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C14H11BrO2/c1-10(16)17-12-6-4-5-11(9-12)13-7-2-3-8-14(13)15/h2-9H,1H3/i1D3,4D,5D,6D,9D
AOOTYKDKLVJCSP-WXLALQCKSA-N
[2H]C1=C([2H])C(=C([2H])C(OC(=O)C([2H])([2H])[2H])=C1[2H])C1=C(Br)C=CC=C1
C14H11BrO2
null
null
2'-bromo(2,4,5,6-²H₄)-[1,1'-biphenyl]-3-yl (²H₃)acetate
null
null
null
InChI=1S/C12H9FN2OS/c1-6-4-10-11(17-6)12(16)15-9-5-7(13)2-3-8(9)14-10/h2-5,14H,1H3,(H,15,16)
AOOWPKIZPYYJRB-UHFFFAOYSA-N
CC1=CC2=C(S1)C(=O)NC1=CC(F)=CC=C1N2
C12H9FN2OS
CC1=CC2=C(S1)C(=O)NC1=CC(F)=CC=C1N2
null
12-fluoro-5-methyl-6-thia-2,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
null
null
null
InChI=1S/C9H9F5N2.ClH/c1-3-16(15-2)9-7(13)5(11)4(10)6(12)8(9)14;/h15H,3H2,1-2H3;1H
AOPAJGHVCCKLGN-UHFFFAOYSA-N
Cl.CCN(NC)C1=C(F)C(F)=C(F)C(F)=C1F
C9H10ClF5N2
null
null
1-ethyl-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)hydrazine hydrochloride
null
null
null
InChI=1S/C30H30ClN7O2S/c1-41(40)28-17-26(38(37-28)21-8-6-18-10-11-35-29(32)23(18)16-21)30(39)36-25-9-7-20(14-24(25)31)22-5-3-2-4-19(22)15-27-33-12-13-34-27/h2-9,14,16-17,27,33-34H,10-13,15H2,1H3,(H2,32,35)(H,36,39)
AOPCINZNUKLTMF-UHFFFAOYSA-N
C[S](=O)C1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)C1=C(CC2NCCN2)C=CC=C1)C1=CC=C2CCN=C(N)C2=C1
C30H30ClN7O2S
null
null
1-(1-amino-3,4-dihydroisoquinolin-7-yl)-N-{3-chloro-2'-[(imidazolidin-2-yl)methyl]-[1,1'-biphenyl]-4-yl}-3-methanesulfinyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C17H16N4O6/c1-21(25-7-6-18)17(23)8-13-12(15(22)27-17)4-3-5-14(13)26-16-19-9-11(24-2)10-20-16/h3-5,9-10,23H,7-8H2,1-2H3
AOPGGKRGQIDBMF-UHFFFAOYSA-N
COC1=CN=C(OC2=C3CC(O)(OC(=O)C3=CC=C2)N(C)OCC#N)N=C1
C17H16N4O6
null
null
2-[({3-hydroxy-5-[(5-methoxypyrimidin-2-yl)oxy]-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl}(methyl)amino)oxy]acetonitrile
null
null
null
InChI=1S/C17H20N2O2/c1-12-7-5-6-8-13(12)15(14-11-18-9-10-19-14)21-16(20)17(2,3)4/h5-11,15H,1-4H3
AOPHVCAFMCISEZ-UHFFFAOYSA-N
CC1=C(C=CC=C1)C(OC(=O)C(C)(C)C)C1=NC=CN=C1
C17H20N2O2
CC1=C(C=CC=C1)C(OC(=O)C(C)(C)C)C1=NC=CN=C1
null
(2-methylphenyl)(pyrazin-2-yl)methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C14H14N6O/c1-21-11-5-3-2-4-9(11)6-16-12-10-7-17-14(15)20-13(10)19-8-18-12/h2-5,7-8H,6H2,1H3,(H3,15,16,17,18,19,20)
AOPQTXCMGSZGRI-UHFFFAOYSA-N
COC1=C(CNC2=NC=NC3=C2C=NC(N)=N3)C=CC=C1
C14H14N6O
null
null
N5-[(2-methoxyphenyl)methyl]-[1,3]diazino[4,5-d]pyrimidine-2,5-diamine
null
null
null
InChI=1S/C20H31N7O6S2/c1-9(2)15-19(31)26-14(20(32)33)7-35-34-6-12(21)17(29)25-13(4-11-5-22-8-23-11)18(30)24-10(3)16(28)27-15/h5,8-10,12-15H,4,6-7,21H2,1-3H3,(H,22,23)(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)/t10-,12-,13-,14-,15-/m0/s1
AOPRUYHRUIOMGY-PSWFKFNGSA-N
CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(O)=O
C20H31N7O6S2
null
null
(4R,7S,10S,13S,16R)-16-amino-13-[(1H-imidazol-5-yl)methyl]-10-methyl-6,9,12,15-tetraoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxylic acid
null
null
null
InChI=1S/C14H16O4/c1-9(15)17-12-7-11-5-3-4-6-13(11)14(8-12)18-10(2)16/h7-8H,3-6H2,1-2H3
AOPUEPJLWNWVIR-UHFFFAOYSA-N
CC(=O)OC1=CC(OC(C)=O)=C2CCCCC2=C1
C14H16O4
null
null
3-(acetyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl acetate
null
null
null
InChI=1S/C13H13ClN2O3S/c1-2-16(13(17)8-6-7-8)12-11-9(14)4-3-5-10(11)20(18,19)15-12/h3-5,8H,2,6-7H2,1H3
AOPUUXPMNZLIQW-UHFFFAOYSA-N
CCN(C1=NS(=O)(=O)C2=C1C(=CC=C2)Cl)C(=O)C3CC3
C13H13ClN2O3S
CCN(C1=NS(=O)(=O)C2=C1C(=CC=C2)Cl)C(=O)C3CC3
N-(4-chloro-1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethylcyclopropanecarboxamide
N-(4-chloro-1,1-dioxo-1λ⁶,2-benzothiazol-3-yl)-N-ethylcyclopropanecarboxamide
{"alternativeParents":["CHEMONTID:0002524","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0000270","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000311","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":2,"wo":1}
null
InChI=1S/C24H18F4N8O3S/c1-3-35-20(13-7-14(9-29-8-13)24(26,27)28)32-12-16(21(35)37)18-22(40(38,39)4-2)36-6-5-17(33-23(36)34-18)19-30-10-15(25)11-31-19/h5-12H,3-4H2,1-2H3
AOPZHBITMHLHHZ-UHFFFAOYSA-N
CCN1C(=O)C(=CN=C1C1=CN=CC(=C1)C(F)(F)F)C1=C(N2C=CC(=NC2=N1)C1=NC=C(F)C=N1)[S](=O)(=O)CC
C24H18F4N8O3S
null
null
5-[3-(ethanesulfonyl)-7-(5-fluoropyrimidin-2-yl)imidazo[1,2-a]pyrimidin-2-yl]-3-ethyl-2-[5-(trifluoromethyl)pyridin-3-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C17H33N7O9SSi/c1-7(33-35(3,4)5)15-14(28)12(26)10(21-24-19)17(31-15)32-16-9(20-23-18)6-8(11(25)13(16)27)22-34(2,29)30/h7-17,22,25-28H,6H2,1-5H3/t7-,8-,9+,10-,11+,12-,13-,14+,15-,16-,17-/m1/s1
AOQBPNLOWQZZNK-LWKQQJETSA-N
[H][C@@]1(O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](C[C@@H]2N=[N+]=[N-])N[S](C)(=O)=O)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O)[C@@H](C)O[Si](C)(C)C
C17H33N7O9SSi
[H]C1(OC(OC2C(O)C(O)C(CC2N=[N+]=[N-])NS(C)(=O)=O)C(N=[N+]=[N-])C(O)C1O)C(C)O[Si](C)(C)C
null
N-[(1R,2S,3R,4R,5S)-5-azido-4-{[(2S,3R,4R,5S,6S)-3-azido-4,5-dihydroxy-6-[(1R)-1-[(trimethylsilyl)oxy]ethyl]oxan-2-yl]oxy}-2,3-dihydroxycyclohexyl]methanesulfonamide
null
null
null
InChI=1S/C22H20NO3.AsF6/c1-2-26-22(25)20-12-14-23(15-13-20)16-17-8-10-19(11-9-17)21(24)18-6-4-3-5-7-18;2-1(3,4,5,6)7/h3-15H,2,16H2,1H3;/q+1;-1
AOQDDSRUAKTZOL-UHFFFAOYSA-N
[F-][As+5]([F-])([F-])([F-])([F-])[F-].CCOC(=O)C1=CC=[N+](CC2=CC=C(C=C2)C(=O)C2=CC=CC=C2)C=C1
C22H20AsF6NO3
null
null
1-[(4-benzoylphenyl)methyl]-4-(ethoxycarbonyl)pyridin-1-ium; [pentakis(λ²-fluoranidyl)-λ¹-arsanepentaiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C26H29ClN4O3/c1-17(23-18(2)29-34-24(23)20-8-5-4-6-9-20)28-26(33)31-15-7-10-22(31)25(32)30(3)16-19-11-13-21(27)14-12-19/h4-6,8-9,11-14,17,22H,7,10,15-16H2,1-3H3,(H,28,33)/t17-,22-/m1/s1
AOQDPFDGQHEXBU-VGOFRKELSA-N
CC1=NOC(=C1[C@@H](C)NC(=O)N2CCC[C@@H]2C(=O)N(C)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4
C26H29ClN4O3
CC1=NOC(=C1C(C)NC(=O)N2CCCC2C(=O)N(C)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(1R)-1-(3-methyl-5-phenyl-1,2-oxazol-4-yl)ethyl]pyrrolidine-1,2-dicarboxamide
(2R)-N2-[(4-chlorophenyl)methyl]-N2-methyl-N1-[(1R)-1-(3-methyl-5-phenyl-1,2-oxazol-4-yl)ethyl]pyrrolidine-1,2-dicarboxamide
null
null
null
InChI=1S/C26H29F6NS2/c1-4-6-17(2)7-5-8-18(3)35-25(33-24-12-9-19(27)15-23(24)29)13-14-34-20-10-11-21(22(28)16-20)26(30,31)32/h9-18H,4-8H2,1-3H3/b14-13+,33-25?
AOQHPMNCFLCUOP-MNZBLFMASA-N
CCCC(C)CCCC(C)SC(\C=C\SC1=CC(F)=C(C=C1)C(F)(F)F)=NC1=C(F)C=C(F)C=C1
C26H29F6NS2
null
null
(2E)-N-(2,4-difluorophenyl)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]sulfanyl}-1-[(6-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C20H21F3N4OS/c1-28-12-11-27-18(16-6-8-17(9-7-16)20(21,22)23)25-26-19(27)29-13-3-5-15-4-2-10-24-14-15/h2,4,6-10,14H,3,5,11-13H2,1H3
AOQIKDCBHSIVJF-UHFFFAOYSA-N
COCCN1C(SCCCC2=CN=CC=C2)=NN=C1C1=CC=C(C=C1)C(F)(F)F
C20H21F3N4OS
null
null
3-(3-{[4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)pyridine
null
null
null
InChI=1S/C40H46N4O10/c1-5-51-35(45)23-21-33(39(49)53-7-3)43-37(47)29-13-17-31(18-14-29)41-25-27-9-11-28(12-10-27)26-42-32-19-15-30(16-20-32)38(48)44-34(40(50)54-8-4)22-24-36(46)52-6-2/h9-20,25-26,33-34H,5-8,21-24H2,1-4H3,(H,43,47)(H,44,48)/t33-,34-/m0/s1
AOQPPNYOQYUJPP-HEVIKAOCSA-N
CCOC(=O)CC[C@H](NC(=O)C1=CC=C(C=C1)N=CC1=CC=C(C=NC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C=C1)C(=O)OCC
C40H46N4O10
null
null
1,5-diethyl (2S)-2-[(4-{[(4-{[(4-{[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl}phenyl)imino]methyl}phenyl)methylidene]amino}phenyl)formamido]pentanedioate
null
null
null
InChI=1S/C16H15ClFN3O2/c1-9-6-13(17)12(14-7-10(18)4-5-20-14)8-11(9)15(21-23-3)16(22)19-2/h4-8H,1-3H3,(H,19,22)
AOQVDWMXLZMOND-UHFFFAOYSA-N
CNC(=O)C(=NOC)C1=C(C)C=C(Cl)C(=C1)C1=CC(F)=CC=N1
C16H15ClFN3O2
null
null
2-[4-chloro-5-(4-fluoropyridin-2-yl)-2-methylphenyl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C5H4F4O4S/c1-13-4(10)3(6)2-5(7,8)14(9,11)12/h2H,1H3
AOQVUXYGDVHPRC-UHFFFAOYSA-N
COC(=O)C(F)=CC(F)(F)[S](F)(=O)=O
C5H4F4O4S
null
null
methyl 2,4,4-trifluoro-4-(fluorosulfonyl)but-2-enoate
null
null
null
InChI=1S/C14H7Br5O/c1-2-8-12(4-3-9(15)13(8)18)20-7-5-10(16)14(19)11(17)6-7/h2-6H,1H2
AOQXCKWCMDWJDG-UHFFFAOYSA-N
BrC1=CC(OC2=C(C=C)C(Br)=C(Br)C=C2)=CC(Br)=C1Br
C14H7Br5O
BrC1=CC(OC2=C(C=C)C(Br)=C(Br)C=C2)=CC(Br)=C1Br
null
1,2,3-tribromo-5-(3,4-dibromo-2-ethenylphenoxy)benzene
null
null
null
InChI=1S/C34H34ClF6N5O8S2/c1-5-56-29(55)28(52-27(48)21(43-31(50)54-32(2,3)4)14-22(47)51-16-17-9-7-6-8-10-17)53-30(49)44-26-23(18-11-12-18)24(34(39,40)41)45-46(26)25-20(35)13-19(15-42-25)33(36,37)38/h6-10,13,15,18,21,28H,5,11-12,14,16H2,1-4H3,(H,43,50)(H,44,49)/t21-,28?/m0/s1
AORBSEMWQHONTP-QDLLFRBVSA-N
CCSC(=S)C(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)OC(=O)[C@H](CC(=O)OCC1=CC=CC=C1)NC(=O)OC(C)(C)C
C34H34ClF6N5O8S2
null
null
4-benzyl 1-{1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(ethylsulfanyl)-2-sulfanylideneethyl} (2S)-2-{[(tert-butoxy)carbonyl]amino}butanedioate
null
null
null
InChI=1S/C16H18S/c1-11-8-9-15(10-13(11)3)17-16-7-5-6-12(2)14(16)4/h5-10H,1-4H3
AORFTWXKLSBBOG-UHFFFAOYSA-N
CC1=CC=CC(SC2=CC(C)=C(C)C=C2)=C1C
C16H18S
CC1=C(C(=CC=C1)SC2=CC(=C(C=C2)C)C)C
1-(3,4-dimethylphenyl)sulfanyl-2,3-dimethylbenzene
1-[(3,4-dimethylphenyl)sulfanyl]-2,3-dimethylbenzene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004210","CHEMONTID:0002359","CHEMONTID:0003260","CHEMONTID:0004150"],"substituents":["Diarylthioether","O-xylene","Xylene","Thiophenol ether","Benzenoid","Monocyclic benzene moiety","Sulfenyl compound","Hydrocarbon derivative","Aromatic homomonocyclic compound"]...
{"wo":2,"ep":2,"us":19}
null
InChI=1S/C12H16N2O4/c1-8-5-6-9(14(2)12(16)18-4)7-10(8)13-11(15)17-3/h5-7H,1-4H3,(H,13,15)
AORIBQVFRZBYBZ-UHFFFAOYSA-N
COC(=O)NC1=C(C)C=CC(=C1)N(C)C(=O)OC
C12H16N2O4
CC1=C(C=C(C=C1)N(C)C(=O)OC)NC(=O)OC
methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]-N-methylcarbamate
methyl N-{3-[(methoxycarbonyl)amino]-4-methylphenyl}-N-methylcarbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003965","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Phenylcarbamic acid ester","Diaminotoluene","Toluene","Carbamic acid ester","Tertiary amine","Organic nitrogen compound","Organic oxygen...
{"ep":1,"us":1}
null
InChI=1S/C22H24N2O4S/c1-18-8-10-20(11-9-18)29(27,28)23(17-14-19-6-3-2-4-7-19)15-5-16-24-21(25)12-13-22(24)26/h2-4,6-11,14,17H,5,12-13,15-16H2,1H3/b17-14-
AORJUDOXQDWUGY-VKAVYKQESA-N
CC1=CC=C(C=C1)[S](=O)(=O)N(CCCN1C(=O)CCC1=O)\C=C/C1=CC=CC=C1
C22H24N2O4S
null
null
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-4-methyl-N-[(Z)-2-phenylethenyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C20H13F6N5O2S2/c1-30-19(32)31(29-28-30)13-3-2-4-15(35-20(24,25)26)12(13)9-33-14-6-5-10(7-11(14)17(22)23)18-27-8-16(21)34-18/h2-8,17H,9H2,1H3
AOROEFDHPSRWEE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=NC=C(F)S2)C(F)F)C(SC(F)(F)F)=CC=C1
C20H13F6N5O2S2
null
null
1-(2-{[2-(difluoromethyl)-4-(5-fluoro-1,3-thiazol-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/C17H15ClN4O3/c1-10-6-11-8-20-22(12-4-5-15(18)19-9-12)14(11)7-13(10)16(21-25-3)17(23)24-2/h4-9H,1-3H3
AORRNBPJUOESFJ-UHFFFAOYSA-N
CON=C(C(=O)OC)C1=C(C)C=C2C=NN(C2=C1)C1=CN=C(Cl)C=C1
C17H15ClN4O3
null
null
methyl 2-[1-(6-chloropyridin-3-yl)-5-methyl-1H-indazol-6-yl]-2-(methoxyimino)acetate
null
null
null
InChI=1S/C14H20N2O5/c1-7(2)15-11(17)9-6-5-8(16-9)10-12(18)20-14(3,4)21-13(10)19/h7,9,16H,5-6H2,1-4H3,(H,15,17)
AORRYZCBGWSYSB-UHFFFAOYSA-N
CC(C)NC(=O)C1CCC(=C2C(=O)OC(OC2=O)(C)C)N1
C14H20N2O5
CC(C)NC(=O)C1CCC(=C2C(=O)OC(OC2=O)(C)C)N1
5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-N-propan-2-ylpyrrolidine-2-carboxamide
5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-N-(propan-2-yl)pyrrolidine-2-carboxamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002256","CHEMONTID:0004472","CHEMONTID:0001314","CHEMONTID:0000346","CHEMONTID:0003890","CHEMONTID:0003626","CHEMONTID:0001663","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000470","CHEMONTID:0002228","CHEMONTID:0001831","CHEMONTID:000415...
null
null
InChI=1S/C22H33F2NO3/c1-5-15-27-22(26)28-21-16(3)19(6-2)25-17(4)18(21)13-11-9-7-8-10-12-14-20(23)24/h5,20H,1,6-15H2,2-4H3
AORTXSMGEVNYSS-UHFFFAOYSA-N
CCC1=NC(C)=C(CCCCCCCCC(F)F)C(OC(=O)OCC=C)=C1C
C22H33F2NO3
null
null
3-(9,9-difluorononyl)-6-ethyl-2,5-dimethylpyridin-4-yl prop-2-en-1-yl carbonate
null
null
null
InChI=1S/C10H20N6O2S3/c1-7(13-15-9(19)11-3)5-21(17,18)6-8(2)14-16-10(20)12-4/h5-6H2,1-4H3,(H2,11,15,19)(H2,12,16,20)
AORUGLVFLHAPPW-UHFFFAOYSA-N
CNC(=S)NN=C(C)C[S](=O)(=O)CC(C)=NNC(=S)NC
C10H20N6O2S3
null
null
3-methyl-1-{[1-(2-{[(methylcarbamothioyl)amino]imino}propanesulfonyl)propan-2-ylidene]amino}thiourea
null
null
null
InChI=1S/C14F28O4/c15-2(7(22,23)24,44-12(37,38)4(17,18)9(28,29)30)1(43)3(16,8(25,26)27)45-14(41,42)6(21,11(34,35)36)46-13(39,40)5(19,20)10(31,32)33
AORWXKBDVQABBM-UHFFFAOYSA-N
C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
C14F28O4
C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one
1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one
{"intermediateNodes":["CHEMONTID:0000118"],"alternativeParents":["CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Alpha-haloketone","Organic oxide","Hydrocarbon derivative","Organofluoride","Organohalogen compound","Alkyl halide","Alkyl fluoride","Aliphatic acyclic compo...
{"ca":1,"us":1}
null
InChI=1S/C14H24N4.2ClHO4/c1-11-9-12(2)16-7-8-18-14(4)10-13(3)17-6-5-15-11;2*2-1(3,4)5/h9-10,15,18H,5-8H2,1-4H3;2*(H,2,3,4,5)/b11-9-,14-10-,16-12+,17-13+;;
AORXRHPUPGNSOS-MNNCVMEPSA-N
C\C1=C\C(\C)=N\CCN\C(C)=C/C(/C)=N/CCN1.O[Cl](=O)(=O)=O.O[Cl](=O)(=O)=O
C14H26Cl2N4O8
null
null
(4E,6Z,11E,13Z)-5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradeca-4,6,11,13-tetraene; bis(perchloric acid)
null
null
null
InChI=1S/C12H17NO3.BrH/c1-7(2)13-5-11-8-3-4-10(14)12(15)9(8)6-16-11;/h3-4,7,11,13-15H,5-6H2,1-2H3;1H
AORZWUIERCQFQJ-UHFFFAOYSA-N
Br.CC(C)NCC1OCC2=C(O)C(O)=CC=C12
C12H18BrNO3
null
null
1-{[(propan-2-yl)amino]methyl}-1,3-dihydro-2-benzofuran-4,5-diol hydrobromide
null
null
null
InChI=1S/C30H34FNO3/c31-14-16-34-22-29(33)12-13-30(18-23-5-2-1-3-6-23)26(19-29)9-8-25-17-27(10-11-28(25)30)35-21-24-7-4-15-32-20-24/h1-7,10-11,15,17,20,26,33H,8-9,12-14,16,18-19,21-22H2/t26-,29-,30+/m1/s1
AOSAMJXPGWEUSJ-XUEBXJBISA-N
[H][C@]12CCC3=CC(OCC4=CN=CC=C4)=CC=C3[C@]1(CC1=CC=CC=C1)CC[C@](O)(COCCF)C2
C30H34FNO3
[H]C12CCC3=CC(OCC4=CN=CC=C4)=CC=C3C1(CC1=CC=CC=C1)CCC(O)(COCCF)C2
(2R,4aS,10aR)-4a-benzyl-2-(2-fluoroethoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
(2R,4aS,10aR)-4a-benzyl-2-[(2-fluoroethoxy)methyl]-7-[(pyridin-3-yl)methoxy]-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-ol
null
{"us":2}
null