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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C14H18N2O2/c1-10-5-4-6-11(7-10)16-12(8-13(17)18)14(2,3)9-15-16/h4-7,9,12H,8H2,1-3H3,(H,17,18)
BSVNDVSOKSVDAV-UHFFFAOYSA-N
CC1=CC(=CC=C1)N2C(C(C=N2)(C)C)CC(=O)O
C14H18N2O2
CC1=CC(=CC=C1)N2C(C(C=N2)(C)C)CC(=O)O
2-[4,4-dimethyl-2-(3-methylphenyl)-3H-pyrazol-3-yl]acetic acid
2-[4,4-dimethyl-1-(3-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]acetic acid
{"alternativeParents":["CHEMONTID:0000088","CHEMONTID:0003295","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C30H36N6O2/c1-20-23(15-16-38-4)17-26(27(20)22-11-7-5-8-12-22)32-30(37)33-29-21(2)28(24-18-31-35(3)19-24)34-36(29)25-13-9-6-10-14-25/h5-14,18-20,23,26-27H,15-17H2,1-4H3,(H2,32,33,37)/t20-,23-,26-,27+/m1/s1
BSVQCAKSUZNNLZ-GVUROYAESA-N
COCC[C@@H]1C[C@@H](NC(=O)NC2=C(C)C(=NN2C2=CC=CC=C2)C2=CN(C)N=C2)[C@@H]([C@@H]1C)C1=CC=CC=C1
C30H36N6O2
COCCC1CC(NC(=O)NC2=C(C)C(=NN2C2=CC=CC=C2)C2=CN(C)N=C2)C(C1C)C1=CC=CC=C1
1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-5-(1-methylpyrazol-4-yl)-2-phenylpyrazol-3-yl]urea
1-{1',4-dimethyl-1-phenyl-1H,1'H-[3,4'-bipyrazol]-5-yl}-3-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]urea
null
null
null
InChI=1S/C19H21N3O3S/c1-13(2)22-17-7-6-14(11-16(17)19(8-9-19)18(22)23)21-26(24,25)12-15-5-3-4-10-20-15/h3-7,10-11,13,21H,8-9,12H2,1-2H3
BSVSAHWCFKIGKG-UHFFFAOYSA-N
CC(C)N1C(=O)C2(CC2)C2=CC(N[S](=O)(=O)CC3=CC=CC=N3)=CC=C12
C19H21N3O3S
null
null
N-[2'-oxo-1'-(propan-2-yl)-1',2'-dihydrospiro[cyclopropane-1,3'-indol]-5'-yl]-1-(pyridin-2-yl)methanesulfonamide
null
null
null
InChI=1S/C24H22ClF3N2O2S/c1-3-32-19(11-29-23(31)17-12-30(2)13-18(17)24(26,27)28)22-21(25)16-9-8-15(10-20(16)33-22)7-6-14-4-5-14/h8-10,12-14,19H,3-5,11H2,1-2H3,(H,29,31)
BSVWJTOUJUXQAB-UHFFFAOYSA-N
CCOC(CNC(=O)C1=CN(C)C=C1C(F)(F)F)C1=C(Cl)C2=CC=C(C=C2S1)C#CC1CC1
C24H22ClF3N2O2S
null
null
N-{2-[3-chloro-6-(2-cyclopropylethynyl)-1-benzothiophen-2-yl]-2-ethoxyethyl}-1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
null
null
null
InChI=1S/C23H19ClF2N6O/c24-17-13-20-22(27-14-17)28-29-32(20)23(33)31-11-9-30(10-12-31)21(15-1-5-18(25)6-2-15)16-3-7-19(26)8-4-16/h1-8,13-14,21H,9-12H2
BSWCRTGPFOXPSQ-UHFFFAOYSA-N
C1CN(CCN1C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)N4C5=C(N=CC(=C5)Cl)N=N4
C23H19ClF2N6O
C1CN(CCN1C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)N4C5=C(N=CC(=C5)Cl)N=N4
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(6-chlorotriazolo[4,5-b]pyridin-1-yl)methanone
1-[bis(4-fluorophenyl)methyl]-4-{6-chloro-1H-[1,2,3]triazolo[4,5-b]pyridine-1-carbonyl}piperazine
{"alternativeParents":["CHEMONTID:0000314","CHEMONTID:0002316","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0003357","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000099","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:000151...
{"cn":1,"in":1,"jp":1,"tw":1,"us":1}
null
InChI=1S/C12H19N3O5S/c1-8-5-11-10(6-12(19-8)20-9(2)16)7-13-15(11)21(17,18)14(3)4/h7-8,12H,5-6H2,1-4H3/t8-,12?/m1/s1
BSWGBFPAEYDTSQ-SZSXPDSJSA-N
C[C@@H]1CC2=C(CC(OC(C)=O)O1)C=NN2[S](=O)(=O)N(C)C
C12H19N3O5S
null
null
(7R)-1-(dimethylsulfamoyl)-7-methyl-1H,4H,5H,7H,8H-oxepino[4,5-c]pyrazol-5-yl acetate
null
null
null
InChI=1S/CN.5CO.Mo.5H3N.Ru/c6*1-2;;;;;;;/h;;;;;;;5*1H3;/q-1;;;;;;+1;;;;;;+1
BSWNIPOGOWRRIW-UHFFFAOYSA-N
[NH3][Ru+]([NH3])([NH3])([NH3])([NH3])[N]#[C-][Mo+](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
C6H15MoN6O5Ru
null
null
null
null
null
null
InChI=1S/C27H29ClF2N4OS/c1-27(2,3)25-24(26(36-6)33-35-25)23(32-34(4)5)14-19(16-7-10-18(28)11-8-16)20(15-31)17-9-12-21(29)22(30)13-17/h7-13,19-20H,14H2,1-6H3
BSWUZKKCIQRCTC-UHFFFAOYSA-N
CSC1=NOC(=C1C(CC(C(C#N)C1=CC(F)=C(F)C=C1)C1=CC=C(Cl)C=C1)=NN(C)C)C(C)(C)C
C27H29ClF2N4OS
null
null
5-[5-tert-butyl-3-(methylsulfanyl)-1,2-oxazol-4-yl]-3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-5-(2,2-dimethylhydrazin-1-ylidene)pentanenitrile
null
null
null
InChI=1S/C26H26N4S.2Cl.Pd/c31-26(29-18-16-28(17-19-29)23-14-8-3-9-15-23)30-25(22-12-6-2-7-13-22)20-24(27-30)21-10-4-1-5-11-21;;;/h1-15,25H,16-20H2;;;/q;2*-1;+2
BSWVSKNFBDISAT-UHFFFAOYSA-N
[Cl-][Pd++]1([Cl-])[S]=C(N2C(CC(C3=CC=CC=C3)=[N]12)C1=CC=CC=C1)N1CCN(CC1)C1=CC=CC=C1 |c:3,11,13,21,23,35,37,t:9,15,19,33,(5.21,8.4,;5.53,6.9,;3.99,6.74,;6.99,7.37,;7.89,6.13,;6.99,4.88,;6.99,3.34,;5.53,2.87,;4.62,4.11,;3.08,4.11,;2.31,2.78,;.77,2.78,;,4.11,;.77,5.45,;2.31,5.45,;5.53,5.36,;8.24,2.44,;8.07,.91,;9.32,,;10...
C26H26Cl2N4PdS
[Cl-][Pd++]1([Cl-])[S]=C(N2C(CC(C3=CC=CC=C3)=[N]12)C1=CC=CC=C1)N1CCN(CC1)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C12H12ClN3O4S/c1-2-16-12(18)9(6-15-16)11(17)8-5-7(13)3-4-10(8)21(14,19)20/h3-6,18H,2H2,1H3,(H2,14,19,20)
BSWYODYIXQIEQC-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=C(C=CC(Cl)=C2)[S](N)(=O)=O)=C1O
C12H12ClN3O4S
null
null
4-chloro-2-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C15H20Br2O2/c1-3-5-6-11(4-2)10-19-15(18)13-9-12(16)7-8-14(13)17/h7-9,11H,3-6,10H2,1-2H3
BSXADTRQNMSRBG-UHFFFAOYSA-N
CCCCC(CC)COC(=O)C1=C(C=CC(=C1)Br)Br
C15H20Br2O2
CCCCC(CC)COC(=O)C1=C(C=CC(=C1)Br)Br
2-ethylhexyl 2,5-dibromobenzoate
2-ethylhexyl 2,5-dibromobenzoate
{"alternativeParents":["CHEMONTID:0003099","CHEMONTID:0003098","CHEMONTID:0000321","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0003888","CHEMONTID:0001238","CHEMONTID:0000323","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C26H27N3O3/c1-3-29(16-21-5-4-10-32-21)25-12-18-6-7-19(13-26(30)31)22(18)14-23(25)17-8-9-24-20(11-17)15-27-28(24)2/h4-5,8-12,14-15,19H,3,6-7,13,16H2,1-2H3,(H,30,31)/t19-/m0/s1
BSXBBJWTXUCUNS-IBGZPJMESA-N
CCN(CC1=CC=CO1)C1=C(C=C2[C@H](CC(O)=O)CCC2=C1)C1=CC=C2N(C)N=CC2=C1
C26H27N3O3
CCN(CC1=CC=CO1)C1=C(C=C2C(CC(O)=O)CCC2=C1)C1=CC=C2N(C)N=CC2=C1
null
2-[(1S)-5-{ethyl[(furan-2-yl)methyl]amino}-6-(1-methyl-1H-indazol-5-yl)-2,3-dihydro-1H-inden-1-yl]acetic acid
null
null
null
InChI=1S/C23H22N4O3S/c1-16-4-6-17(7-5-16)19-15-31-22(25-19)18(13-24)20(28)14-26-8-10-27(11-9-26)23(29)21-3-2-12-30-21/h2-7,12,15,25H,8-11,14H2,1H3/b22-18+
BSXBBQNZXCIOSU-RELWKKBWSA-N
CC1=CC=C(C=C1)C1=CS\C(N1)=C(/C#N)C(=O)CN1CCN(CC1)C(=O)C1=CC=CO1
C23H22N4O3S
CC1=CC=C(C=C1)C2=CSC(=C(C#N)C(=O)CN3CCN(CC3)C(=O)C4=CC=CO4)N2
(2E)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-3-oxobutanenitrile
4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2E)-4-(4-methylphenyl)-2,3-dihydro-1,3-thiazol-2-ylidene]-3-oxobutanenitrile
{"alternativeParents":["CHEMONTID:0004758","CHEMONTID:0003357","CHEMONTID:0001091","CHEMONTID:0004020","CHEMONTID:0000275","CHEMONTID:0000122","CHEMONTID:0001363","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0000095","CHEMONTID:0000229","CHEMONTID:0001168","CHEMONTID:0002239","CHEMONTID:000034...
null
null
InChI=1S/C26H31ClN4O5/c1-36-26(35)31-15-22(23(16-31)29-25(34)28-20-5-2-6-21(32)13-20)24(33)30-11-3-4-18(14-30)12-17-7-9-19(27)10-8-17/h2,5-10,13,18,22-23,32H,3-4,11-12,14-16H2,1H3,(H2,28,29,34)
BSXDVOZHTQZMIG-UHFFFAOYSA-N
COC(=O)N1CC(NC(=O)NC2=CC(O)=CC=C2)C(C1)C(=O)N1CCCC(CC2=CC=C(Cl)C=C2)C1
C26H31ClN4O5
null
null
methyl 3-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}-4-{[(3-hydroxyphenyl)carbamoyl]amino}pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C18H18ClNO/c19-18-16(9-5-13-20-18)17-10-4-8-15(21-17)12-11-14-6-2-1-3-7-14/h1-3,5-7,9,11-13,15,17H,4,8,10H2/b12-11+/t15-,17-/m0/s1
BSXFAANRLBGBNT-LYOTVGNYSA-N
ClC1=C(C=CC=N1)[C@@H]1CCC[C@H](O1)\C=C\C1=CC=CC=C1
C18H18ClNO
null
null
2-chloro-3-[(2S,6S)-6-[(E)-2-phenylethenyl]oxan-2-yl]pyridine
null
null
null
InChI=1S/C47H83N11O15/c1-10-26(8)38(50)46(71)57-32(20-24(4)5)44(69)53-28(13-11-12-18-48)40(65)56-33(22-35(49)59)45(70)55-31(19-23(2)3)43(68)51-27(9)39(64)52-29(14-16-36(60)61)41(66)54-30(15-17-37(62)63)42(67)58-34(47(72)73)21-25(6)7/h23-34,38H,10-22,48,50H2,1-9H3,(H2,49,59)(H,51,68)(H,52,64)(H,53,69)(H,54,66)(H,55,70)(...
BSXFZPSQRVUUFZ-HLXNKHKLSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
C47H83N11O15
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-methylpentanamido]hexanamido]-3-carbamoylpropanamido]-4-methylpentanamido]propanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C23H24F2N2O6/c1-6-31-20-19(33-22(29)12(2)3)18(21(28)27(4)26-20)17-14-8-7-9-15(32-23(24)25)13(14)10-11-16(17)30-5/h7-12,23H,6H2,1-5H3
BSXHXEQZSTVDGY-UHFFFAOYSA-N
CCOC1=NN(C)C(=O)C(=C1OC(=O)C(C)C)C1=C(OC)C=CC2=C1C=CC=C2OC(F)F
C23H24F2N2O6
null
null
5-[5-(difluoromethoxy)-2-methoxynaphthalen-1-yl]-3-ethoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/2C9H5Br2NO.C3H7O.O.V/c2*10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;1-3(2)4;;/h2*1-4,13H;3H,1-2H3;;/q;;-1;;+3/p-2
BSXIOEKOWXCMIL-UHFFFAOYSA-L
CC(C)[O-][V+3]123(=O)[O-]C4=C(Br)C=C(Br)C5=C4[N]1=CC=C5.BrC1=C([O-]2)C2=C(C=CC=[N]32)C(Br)=C1 |c:7,13,19,22,28,35,t:10,17,26,30,(9.85,4.65,;8.68,5.33,;8.68,6.69,;7.51,4.65,;5.16,6.01,;2.82,7.36,;7.82,6.01,;7.82,7.56,;9.15,8.34,;10.32,7.66,;9.15,9.89,;7.82,10.66,;7.82,12.02,;6.49,9.89,;6.49,8.34,;5.16,7.56,;3.83,8.34,;3...
C21H15Br4N2O4V
null
null
null
null
null
null
InChI=1S/C19H12BF7N2/c21-18(22,23)12-9-13(19(24,25)26)11-14(10-12)20(27)15-5-1-2-6-16(15)28-17-7-3-4-8-29(17)20/h1-11,28H
BSXOGQHFJGNRLY-UHFFFAOYSA-N
FC(F)(F)C1=C[C-](=CC(=C1)C(F)(F)F)[B+3]1([F-])[C-]2=CC=CC=C2NC2=CC=CC=[N]12
C19H12BF7N2
null
null
{2-[3,5-bis(trifluoromethyl)benzen-1-uid-1-yl]-1λ⁵,9-diaza-2λ¹-boratricyclo[8.4.0.0³,⁸]tetradeca-1(14),3,5,7,10,12-hexaene-2,2,2-triium-3-uid-2-yl}-λ²-fluoranide
null
null
null
InChI=1S/C24H17ClFN3O2/c25-24-22(26)10-18(14-29-24)21(13-28)20(19-9-5-4-8-17(19)12-27)11-23(30)31-15-16-6-2-1-3-7-16/h1-10,14,20-21H,11,15H2/t20-,21+/m0/s1
BSXPQEMKLAZJGA-LEWJYISDSA-N
FC1=CC(=CN=C1Cl)[C@@H](C#N)[C@@H](CC(=O)OCC1=CC=CC=C1)C1=C(C=CC=C1)C#N
C24H17ClFN3O2
null
null
benzyl (3R,4S)-4-(6-chloro-5-fluoropyridin-3-yl)-4-cyano-3-(2-cyanophenyl)butanoate
null
null
null
InChI=1S/C21H24N4O6/c1-4-7-31-13-8-12(9-13)25-19(29)17(23-24(6-5-22)20(25)30)18(28)16-14(26)10-21(2,3)11-15(16)27/h4,12-13,26H,1,6-11H2,2-3H3
BSXQTOHUVOLEGG-UHFFFAOYSA-N
CC1(C)CC(O)=C(C(=O)C2=NN(CC#N)C(=O)N(C3CC(C3)OCC=C)C2=O)C(=O)C1
C21H24N4O6
null
null
2-[6-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3,5-dioxo-4-[3-(prop-2-en-1-yloxy)cyclobutyl]-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl]acetonitrile
null
null
null
InChI=1S/C22H21FN2O4/c1-22(10-11-22)21(26)29-12-9-17(15-5-4-6-16(13-15)25(27)28)19(14-24)18-7-2-3-8-20(18)23/h2-8,13,17,19H,9-12H2,1H3/t17-,19+/m0/s1
BSXRGXBEWDIWAE-ZSFWTHPBSA-N
CC1(CC1)C(=O)OCC[C@H]([C@@H](C#N)C1=C(F)C=CC=C1)C1=CC(=CC=C1)[N](=O)=O
C22H21FN2O4
null
null
(3R,4R)-4-cyano-4-(2-fluorophenyl)-3-(3-nitrophenyl)butyl 1-methylcyclopropane-1-carboxylate
null
null
null
InChI=1S/C60H37N3/c1-3-17-44(18-4-1)62(47-24-26-50-53-31-43-37-61-28-27-42(43)34-58(53)63(59(50)36-47)45-19-5-2-6-20-45)46-23-25-49-48-21-11-12-22-54(48)60(57(49)35-46)55-32-40-15-9-7-13-38(40)29-51(55)52-30-39-14-8-10-16-41(39)33-56(52)60/h1-37H
BSXWOWJRQCXOAC-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=C2C(=C1)N(C1=CC3=CC=NC=C3C=C21)C1=CC=CC=C1)C1=CC=C2C3=CC=CC=C3C3(C2=C1)C1=CC2=CC=CC=C2C=C1C1=CC2=CC=CC=C2C=C31
C60H37N3
null
null
N,6-diphenyl-N-{spiro[fluorene-9,12'-pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosane]-1'(21'),2',4',6',8',10',13',15',17',19'-decaen-2-yl}-6H-pyrido[4,3-b]carbazol-8-amine
null
null
null
InChI=1S/C14H12ClF4N3O/c1-3-20-11-4-7(10(16)5-9(11)15)8-6-21-13(14(17,18)19)22(2)12(8)23/h4-6,20H,3H2,1-2H3
BSXXUUMABSEOIJ-UHFFFAOYSA-N
CCNC1=C(Cl)C=C(F)C(=C1)C1=CN=C(N(C)C1=O)C(F)(F)F
C14H12ClF4N3O
null
null
5-[4-chloro-5-(ethylamino)-2-fluorophenyl]-3-methyl-2-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C25H24F2N4S/c1-31(18-20-10-3-2-4-11-20)30-23(25(26,27)21-12-7-15-28-16-21)24-29-17-22(32-24)14-13-19-8-5-6-9-19/h2-4,7,10-12,15-17,19H,5-6,8-9,18H2,1H3
BSYCCWPOAVGSHB-UHFFFAOYSA-N
CN(CC1=CC=CC=C1)N=C(C1=NC=C(S1)C#CC1CCCC1)C(F)(F)C1=CN=CC=C1
C25H24F2N4S
null
null
3-[2-(2-benzyl-2-methylhydrazin-1-ylidene)-2-[5-(2-cyclopentylethynyl)-1,3-thiazol-2-yl]-1,1-difluoroethyl]pyridine
null
null
null
InChI=1S/C34H25ClN8O2S/c35-27-14-12-26(13-15-27)33-38-31(24-8-3-1-4-9-24)32(25-10-5-2-6-11-25)42(33)22-28-23-43(41-39-28)29-16-18-30(19-17-29)46(44,45)40-34-36-20-7-21-37-34/h1-21,23H,22H2,(H,36,37,40)
BSYDHGAKZDTKGN-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=NC(=C(N1CC1=CN(N=N1)C1=CC=C(C=C1)[S](=O)(=O)NC1=NC=CC=N1)C1=CC=CC=C1)C1=CC=CC=C1
C34H25ClN8O2S
null
null
4-(4-{[2-(4-chlorophenyl)-4,5-diphenyl-1H-imidazol-1-yl]methyl}-1H-1,2,3-triazol-1-yl)-N-(pyrimidin-2-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C19H14BrFN8O3/c1-27-19(30)29(26-25-27)18-13(14(20)3-4-15(18)21)10-32-16-5-6-28(24-16)12-7-11(9-22)23-17(8-12)31-2/h3-8H,10H2,1-2H3
BSYFIEWBGVJRKN-UHFFFAOYSA-N
COC1=NC(=CC(=C1)N1C=CC(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2Br)=N1)C#N
C19H14BrFN8O3
null
null
4-(3-{[6-bromo-3-fluoro-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-6-methoxypyridine-2-carbonitrile
null
null
null
InChI=1S/C26H19BrCl2F3N3O3/c1-15(36)35(23(37)9-16-5-3-2-4-6-16)34-22-10-17(7-8-21(22)27)24-33-14-25(38-24,26(30,31)32)18-11-19(28)13-20(29)12-18/h2-8,10-13,34H,9,14H2,1H3
BSYIDGKKCOYRQS-UHFFFAOYSA-N
CC(=O)N(NC1=C(Br)C=CC(=C1)C1=NCC(O1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)CC1=CC=CC=C1
C26H19BrCl2F3N3O3
null
null
N-acetyl-N'-{2-bromo-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl}-2-phenylacetohydrazide
null
null
null
InChI=1S/C23H19Cl2F2N3O4S/c1-2-35(32,33)18-7-5-16(13-3-4-14(24)15(25)11-13)28-20(18)30-21(31)17-6-8-19(34-22(26)27)29(17)12-23(30)9-10-23/h3-8,11,22H,2,9-10,12H2,1H3
BSYISSLCJISEME-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=CC(Cl)=C(Cl)C=C1)N1C(=O)C2=CC=C(OC(F)F)N2CC11CC1
C23H19Cl2F2N3O4S
null
null
2'-[6-(3,4-dichlorophenyl)-3-(ethanesulfonyl)pyridin-2-yl]-6'-(difluoromethoxy)-2',4'-dihydro-1'H-spiro[cyclopropane-1,3'-pyrrolo[1,2-a]pyrazin]-1'-one
null
null
null
InChI=1S/C10H16N2O/c1-8(11)7-12-9-3-5-10(13-2)6-4-9/h3-6,8,12H,7,11H2,1-2H3
BSYPFMFKYAMTDV-UHFFFAOYSA-N
COC1=CC=C(NCC(C)N)C=C1
C10H16N2O
CC(CNC1=CC=C(C=C1)OC)N
1-N-(4-methoxyphenyl)propane-1,2-diamine
N1-(4-methoxyphenyl)propane-1,2-diamine
null
null
null
InChI=1S/C23H24O12/c1-7-10(34-23-21(31)20(30)18(28)12(6-24)35-23)4-8-13(15(7)25)16(26)9-5-11(32-2)22(33-3)19(29)14(9)17(8)27/h4-5,12,18,20-21,23-25,28-31H,6H2,1-3H3/t12-,18-,20+,21-,23-/m1/s1
BSYXGMVJQYSKFD-TVBVFWJNSA-N
COC1=C(OC)C(O)=C2C(=O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(C)C(O)=C3C(=O)C2=C1
C23H24O12
COC1=C(OC)C(O)=C2C(=O)C3=CC(OC4OC(CO)C(O)C(O)C4O)=C(C)C(O)=C3C(=O)C2=C1
null
1,5-dihydroxy-2,3-dimethoxy-6-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
null
null
null
InChI=1S/C41H69BrO7/c1-13-27(23(6)7)35(42)36(43)26(10)29-14-15-30-28-20-47-39(46)32-18-33(48-37(44)24(8)21(2)3)34(49-38(45)25(9)22(4)5)19-41(32,12)31(28)16-17-40(29,30)11/h21-36,43H,13-20H2,1-12H3/t24?,25?,26-,27-,28-,29+,30-,31-,32+,33-,34+,35-,36+,40+,41+/m0/s1
BSYZGTRSAPQBEK-HBEDWXMTSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](OC(=O)C(C)C(C)C)[C@@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)C(C)C(C)C)[C@H](C)[C@@H](O)[C@@H](Br)[C@@H](CC)C(C)C
C41H69BrO7
[H]C1(CCC2([H])C3([H])COC(=O)C4([H])CC(OC(=O)C(C)C(C)C)C(CC4(C)C3([H])CCC12C)OC(=O)C(C)C(C)C)C(C)C(O)C(Br)C(CC)C(C)C
null
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4S,5S)-4-bromo-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4-[(2,3-dimethylbutanoyl)oxy]-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-5-yl 2,3-dimethylbutanoate
null
null
null
InChI=1S/C24H26F3N9O6/c1-35(10-13-9-30-19-17(31-13)18(28)33-23(29)34-19)14-6-4-12(5-7-14)20(39)32-15(21(40)41)3-2-8-36(11-16(37)38)22(42)24(25,26)27/h4-7,9,15H,2-3,8,10-11H2,1H3,(H,32,39)(H,37,38)(H,40,41)(H4,28,29,30,33,34)/t15-/m0/s1
BSZDWCAISBREFJ-HNNXBMFYSA-N
CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCCN(CC(O)=O)C(=O)C(F)(F)F)C(O)=O
C24H26F3N9O6
null
null
(2S)-5-[N-(carboxymethyl)-2,2,2-trifluoroacetamido]-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanoic acid
null
null
null
InChI=1S/C22H22ClF2NS2/c1-14-9-17(24)12-19(10-14)27-8-7-22(28-15(2)11-16-3-4-16)26-18-5-6-20(23)21(25)13-18/h5-10,12-13,15-16H,3-4,11H2,1-2H3/b8-7+,26-22?
BSZJOGRTEZDWIN-JCCOJZMSSA-N
CC(CC1CC1)SC(\C=C\SC1=CC(C)=CC(F)=C1)=NC1=CC(F)=C(Cl)C=C1
C22H22ClF2NS2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-1-[(1-cyclopropylpropan-2-yl)sulfanyl]-3-[(3-fluoro-5-methylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C24H29ClFNS2/c1-4-5-6-9-18(2)19(3)29-24(27-22-12-8-11-21(26)17-22)14-15-28-23-13-7-10-20(25)16-23/h7-8,10-19H,4-6,9H2,1-3H3/b15-14-,27-24?
BSZOKPORHSDUJI-XGOJTZSSSA-N
CCCCCC(C)C(C)SC(\C=C/SC1=CC(Cl)=CC=C1)=NC1=CC(F)=CC=C1
C24H29ClFNS2
null
null
(2Z)-3-[(3-chlorophenyl)sulfanyl]-N-(3-fluorophenyl)-1-[(3-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H20N2O4/c1-20-14(18)12-9-17(8-7-13(12)16)15(19)21-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10,16H2,1H3/t12-,13-/m1/s1
BSZOUAUYWGMYMO-NVHKGDCHSA-N
COC(=O)[C@@H]1CN(CC[C@H]1N)C(=O)OCC1=CC=CC=C1
C15H20N2O4
null
null
1-benzyl 3-methyl (3R,4R)-4-aminopiperidine-1,3-dicarboxylate
null
null
null
InChI=1S/C15H17BrN2O6/c1-23-14(19)9-5-6-17(13(7-9)15(20)24-2)11-4-3-10(16)8-12(11)18(21)22/h3-4,8-9,13H,5-7H2,1-2H3/t9-,13+/m0/s1
BSZVADVDMXPVDC-WMDRCBSYSA-N
COC(=O)[C@H]1CCN([C@H](C1)C(=O)OC)C1=C(C=C(Br)C=C1)[N](=O)=O
C15H17BrN2O6
COC(=O)C1CCN(C(C1)C(=O)OC)C1=C(C=C(Br)C=C1)N(=O)=O
null
2,4-dimethyl (2R,4S)-1-(4-bromo-2-nitrophenyl)piperidine-2,4-dicarboxylate
null
null
null
InChI=1S/C24H25F3N6O4/c1-14-9-19(24(25,26)27)29-33(14)12-20(34)31-7-5-16(6-8-31)22-28-17-10-15(3-4-18(17)30(22)2)11-32-21(35)13-37-23(32)36/h3-4,9-10,16H,5-8,11-13H2,1-2H3
BSZWZPUKFNVDBP-UHFFFAOYSA-N
CN1C(=NC2=CC(CN3C(=O)COC3=O)=CC=C12)C1CCN(CC1)C(=O)CN1N=C(C=C1C)C(F)(F)F
C24H25F3N6O4
null
null
3-{[1-methyl-2-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1H-1,3-benzodiazol-5-yl]methyl}-1,3-oxazolidine-2,4-dione
null
null
null
InChI=1S/C8H8Br2O3/c1-12-8(11)6-2-5(3-9)7(4-10)13-6/h2H,3-4H2,1H3
BSZYDINVYBFMRY-UHFFFAOYSA-N
COC(=O)C1=CC(CBr)=C(CBr)O1
C8H8Br2O3
null
null
methyl 4,5-bis(bromomethyl)furan-2-carboxylate
null
null
null
InChI=1S/C35H39F4N5O3.2ClH/c1-43(20-34(21-47-2)10-3-11-34)29-18-28(25-15-26(35(37,38)39)17-27(36)16-25)40-33-31(29)41-32(42-33)24-6-4-23(5-7-24)19-44-12-8-22(9-13-44)14-30(45)46;;/h4-7,15-18,22H,3,8-14,19-21H2,1-2H3,(H,45,46)(H,40,41,42);2*1H
BTABFZVIQIZKIG-UHFFFAOYSA-N
CN(CC1(CCC1)COC)C2=CC(=NC3=C2NC(=N3)C4=CC=C(C=C4)CN5CCC(CC5)CC(=O)O)C6=CC(=CC(=C6)F)C(F)(F)F.Cl.Cl
C35H41Cl2F4N5O3
CN(CC1(CCC1)COC)C2=CC(=NC3=C2NC(=N3)C4=CC=C(C=C4)CN5CCC(CC5)CC(=O)O)C6=CC(=CC(=C6)F)C(F)(F)F.Cl.Cl
2-[1-[[4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride
2-{1-[(4-{5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-({[1-(methoxymethyl)cyclobutyl]methyl}(methyl)amino)-1H-imidazo[4,5-b]pyridin-2-yl}phenyl)methyl]piperidin-4-yl}acetic acid dihydrochloride
null
null
null
InChI=1S/C14H11N5O5/c1-8-4-16-13(23-8)12-11(3-9(5-15-12)19(20)21)24-14-17-6-10(22-2)7-18-14/h3-7H,1-2H3
BTAJMSNTWAOPAG-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC(=C2)[N](=O)=O)C2=NC=C(C)O2)N=C1
C14H11N5O5
null
null
5-methoxy-2-{[2-(5-methyl-1,3-oxazol-2-yl)-5-nitropyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C14H13F3O3S/c15-14(16,17)13(18)11-8-4-5-9-12(11)21(19,20)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2/t11-,12-/m1/s1
BTAPLOVVDZJAHI-XXCBQWOASA-N
FC(F)(F)C(=O)[C@@H]1CC=CC[C@H]1[S](=O)(=O)C1=CC=CC=C1
C14H13F3O3S
FC(F)(F)C(=O)C1CC=CCC1S(=O)(=O)C1=CC=CC=C1
1-[(1S,6R)-6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
1-[(1S,6R)-6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethan-1-one
null
null
null
InChI=1S/C26H19FN4O3/c27-20-14-15-21(28-24(32)18-10-4-1-5-11-18)22(26(34)30-31-16-8-3-9-17-31)23(20)29-25(33)19-12-6-2-7-13-19/h1-17H,(H,28,32)(H,29,33)
BTAQFAJCAVRCCR-UHFFFAOYSA-N
FC1=CC=C(NC(=O)C2=CC=CC=C2)C(C(=O)[N-][N+]2=CC=CC=C2)=C1NC(=O)C1=CC=CC=C1
C26H19FN4O3
null
null
1-[(2,6-dibenzamido-3-fluorobenzoyl)azanidyl]pyridin-1-ium
null
null
null
InChI=1S/C20H17F3N2O5/c1-29-14-6-2-4-12(8-14)25-17(10-20(21,22)23)24-11-16(18(25)27)19(28)30-15-7-3-5-13(26)9-15/h2,4,6,8-9,11H,3,5,7,10H2,1H3
BTARXSGPXZPTOA-UHFFFAOYSA-N
COC1=CC=CC(=C1)N1C(CC(F)(F)F)=NC=C(C(=O)OC2=CC(=O)CCC2)C1=O
C20H17F3N2O5
null
null
3-oxocyclohex-1-en-1-yl 1-(3-methoxyphenyl)-6-oxo-2-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C22H26O3/c1-2-24-22(23)12-8-3-4-9-17-25-21-15-13-20(14-16-21)18-19-10-6-5-7-11-19/h5-8,10-16H,2-4,9,17-18H2,1H3
BTAVRDOMPGKSEU-UHFFFAOYSA-N
CCOC(=O)C=CCCCCOC1=CC=C(CC2=CC=CC=C2)C=C1
C22H26O3
null
null
ethyl 7-(4-benzylphenoxy)hept-2-enoate
null
null
null
InChI=1S/C21H15F3N6O3/c1-11-4-3-5-15(30-21(31)29(2)27-28-30)14(11)10-32-16-7-6-12(8-13(16)18(22)23)20-26-19(24)17(9-25)33-20/h3-8,18H,10H2,1-2H3
BTAXVWMZEULWQA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=NC(F)=C(O2)C#N)C(F)F)C(C)=CC=C1
C21H15F3N6O3
null
null
2-[3-(difluoromethyl)-4-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl]-4-fluoro-1,3-oxazole-5-carbonitrile
null
null
null
InChI=1S/C21H14F4N4O5S2/c1-2-35(31,32)18-9-13(12-4-3-5-14(22)8-12)11-26-19(18)29-20(30)16-7-6-15(10-17(16)27-28-29)36(33,34)21(23,24)25/h3-11H,2H2,1H3
BTBFARYFFIEHMB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(F)=CC=C1)N1N=NC2=CC(=CC=C2C1=O)[S](=O)(=O)C(F)(F)F
C21H14F4N4O5S2
null
null
3-[3-(ethanesulfonyl)-5-(3-fluorophenyl)pyridin-2-yl]-7-trifluoromethanesulfonyl-3,4-dihydro-1,2,3-benzotriazin-4-one
null
null
null
InChI=1S/C12H15N.ClH/c1-10-4-2-3-5-12(10)11-6-8-13-9-7-11;/h2-6,13H,7-9H2,1H3;1H
BTBHPEPDBJEDRI-UHFFFAOYSA-N
CC1=CC=CC=C1C2=CCNCC2.Cl
C12H16ClN
CC1=CC=CC=C1C2=CCNCC2.Cl
4-(2-methylphenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
4-(2-methylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride
{"alternativeParents":["CHEMONTID:0002224","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0001091","substituents":["T...
{"ep":1,"fi":1,"wo":1}
null
InChI=1S/C19H19FO4/c1-3-10-24-14-7-4-13(5-8-14)6-9-17(21)19-16(20)11-15(23-2)12-18(19)22/h4-9,11-12,22H,3,10H2,1-2H3/b9-6+
BTBSQEKREUAGMJ-RMKNXTFCSA-N
CCCOC1=CC=C(\C=C\C(=O)C2=C(F)C=C(OC)C=C2O)C=C1
C19H19FO4
CCCOC1=CC=C(C=CC(=O)C2=C(F)C=C(OC)C=C2O)C=C1
null
(2E)-1-(2-fluoro-6-hydroxy-4-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
null
null
null
InChI=1S/C10H14O2/c1-5-7-9(11)8(12-4)6-10(7,2)3/h5-7H,1H2,2-4H3
BTBUTBXHWCWJHM-UHFFFAOYSA-N
CC1(C=C(C(=O)C1C=C)OC)C
C10H14O2
CC1(C=C(C(=O)C1C=C)OC)C
5-ethenyl-2-methoxy-4,4-dimethylcyclopent-2-en-1-one
5-ethenyl-2-methoxy-4,4-dimethylcyclopent-2-en-1-one
null
null
null
InChI=1S/C21H21ClF3N3O/c1-3-11-28(4-2)13-26-18-9-10-19(27-20(18)14-5-6-14)29-15-7-8-17(22)16(12-15)21(23,24)25/h3,7-10,12-14H,1,4-6,11H2,2H3
BTBWVOBKVUIUMF-UHFFFAOYSA-N
CCN(CC=C)C=NC1=C(N=C(OC2=CC(=C(Cl)C=C2)C(F)(F)F)C=C1)C1CC1
C21H21ClF3N3O
null
null
N'-{6-[4-chloro-3-(trifluoromethyl)phenoxy]-2-cyclopropylpyridin-3-yl}-N-ethyl-N-(prop-2-en-1-yl)methanimidamide
null
null
null
InChI=1S/C28H37NS2/c1-5-22-10-15-26(16-11-22)31-28(29-25-13-8-21(4)9-14-25)18-19-30-27-17-12-23(6-2)24(7-3)20-27/h8-9,12-14,17-20,22,26H,5-7,10-11,15-16H2,1-4H3/b19-18+,29-28?
BTCBAHTVGJJSDO-BIIJDBHMSA-N
CCC1CCC(CC1)SC(\C=C\SC1=CC(CC)=C(CC)C=C1)=NC1=CC=C(C)C=C1
C28H37NS2
null
null
(2E)-3-[(3,4-diethylphenyl)sulfanyl]-1-[(4-ethylcyclohexyl)sulfanyl]-N-(4-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C16H22O2/c1-2-18-16(17)14-10-5-3-4-7-11-15-12-8-6-9-13-15/h3,5-6,8-9,12-13H,2,4,7,10-11,14H2,1H3
BTCBCEHRYBZRGH-UHFFFAOYSA-N
CCOC(=O)CCC=CCCCC1=CC=CC=C1
C16H22O2
CCOC(=O)CCC=CCCCC1=CC=CC=C1
ethyl 8-phenyloct-4-enoate
ethyl 8-phenyloct-4-enoate
{"alternativeparents":["CHEMONTID:0002279","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0003909","directparent":"CHEMONTID:0000324","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","su...
{"gb":1,"us":1}
null
InChI=1S/C35H53N3O4/c1-9-42-29(40)24-20-36-37-38(24)30(41)35-17-12-21(2)22(3)28(35)23-10-11-26-32(6)15-14-27(39)31(4,5)25(32)13-16-34(26,8)33(23,7)18-19-35/h10,20-22,25-28,39H,9,11-19H2,1-8H3/t21-,22+,25+,26-,27+,28+,32+,33-,34-,35+/m1/s1
BTCGCCOYRRILOL-GNXBVSNJSA-N
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)N3N=NC=C3C(=O)OCC)[C@@]1(C)CC[C@H](O)C2(C)C
C35H53N3O4
[H]C12CCC3(C)C([H])(CC=C4C5([H])C(C)C(C)CCC5(CCC34C)C(=O)N3N=NC=C3C(=O)OCC)C1(C)CCC(O)C2(C)C
null
ethyl 1-[(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyl]-1H-1,2,3-triazole-5-carboxylate
null
null
null
InChI=1S/C46H79N3O11/c1-5-6-7-8-9-10-11-12-39(51)56-28-32(50)29-57-40(52)16-13-30(2)34-14-15-35-44-36(27-38(46(34,35)4)60-43(55)20-24-49)45(3)21-17-33(58-41(53)18-22-47)25-31(45)26-37(44)59-42(54)19-23-48/h30-38,44,50H,5-29,47-49H2,1-4H3/t30-,31+,32+,33-,34-,35+,36+,37-,38+,44+,45+,46-/m1/s1
BTCGMWPNJXGVKD-CWYZTVMXSA-N
CCCCCCCCCC(=O)OC[C@@H](COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)CCN)C)OC(=O)CCN)OC(=O)CCN)C)O
C46H79N3O11
CCCCCCCCCC(=O)OCC(COC(=O)CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)CCN)C)OC(=O)CCN)OC(=O)CCN)C)O
[(2S)-2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate
(2S)-3-{[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-tris[(3-aminopropanoyl)oxy]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoyl]oxy}-2-hydroxypropyl decanoate
null
null
null
InChI=1S/C23H11BrF10N4OS/c24-13-5-6-40-16(13)21(39)35-14-4-2-1-3-9(14)10-7-12(23(32,33)34)15(8-11(10)22(29,30)31)38-20(18(27)28)36-19(37-38)17(25)26/h1-8,17-18H,(H,35,39)
BTCHIVOXLJSVBF-UHFFFAOYSA-N
FC(F)C1=NN(C(=N1)C(F)F)C1=C(C=C(C2=C(NC(=O)C3=C(Br)C=CS3)C=CC=C2)C(=C1)C(F)(F)F)C(F)(F)F
C23H11BrF10N4OS
null
null
N-{4'-[3,5-bis(difluoromethyl)-1H-1,2,4-triazol-1-yl]-2',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-yl}-3-bromothiophene-2-carboxamide
null
null
null
InChI=1S/C14H19ClN4OS/c1-10(2)9-18-11(5-8-21-3)12(15)17-13(14(18)20)19-7-4-6-16-19/h4,6-7,10H,5,8-9H2,1-3H3
BTCJSOUGAVLUHI-UHFFFAOYSA-N
CSCCC1=C(Cl)N=C(N2C=CC=N2)C(=O)N1CC(C)C
C14H19ClN4OS
CSCCC1=C(Cl)N=C(N2C=CC=N2)C(=O)N1CC(C)C
null
5-chloro-1-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3-(1H-pyrazol-1-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C11H12N2OSe/c1-2-5-10(14)13-11-12-8-6-3-4-7-9(8)15-11/h3-4,6-7H,2,5H2,1H3,(H,12,13,14)
BTCONDFFIRRDIL-UHFFFAOYSA-N
CCCC(=O)NC1=NC2=CC=CC=C2[Se]1
C11H12N2OSe
CCCC(=O)NC1=NC2=CC=CC=C2[Se]1
N-(1,3-benzoselenazol-2-yl)butanamide
N-(1,3-benzoselenazol-2-yl)butanamide
null
null
null
InChI=1S/C26H29NO2/c1-19-21(3)27-25(13-9-8-12-22-10-6-5-7-11-22)20(2)26(19)29-18-23-14-16-24(28-4)17-15-23/h5-8,10-12,14-17H,9,13,18H2,1-4H3
BTCVMQXGATYDFD-UHFFFAOYSA-N
COC1=CC=C(COC2=C(C)C(C)=NC(CCC=CC3=CC=CC=C3)=C2C)C=C1
C26H29NO2
null
null
4-[(4-methoxyphenyl)methoxy]-2,3,5-trimethyl-6-(4-phenylbut-3-en-1-yl)pyridine
null
null
null
InChI=1S/C23H17FIN3O/c1-15-12-13-26-28(15)16-10-11-17(20(24)14-16)18-6-3-5-9-22(18)27-23(29)19-7-2-4-8-21(19)25/h2-14H,1H3,(H,27,29)
BTCZHAPPFRSGHT-UHFFFAOYSA-N
CC1=CC=NN1C1=CC(F)=C(C=C1)C1=C(NC(=O)C2=C(I)C=CC=C2)C=CC=C1
C23H17FIN3O
null
null
N-[2'-fluoro-4'-(5-methyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl]-2-iodobenzamide
null
null
null
InChI=1S/C12H18BrNO5S2/c1-20(15,16)19-10-6-2-5-9-14-21(17,18)12-8-4-3-7-11(12)13/h3-4,7-8,14H,2,5-6,9-10H2,1H3
BTDAAJQNHRGJGC-UHFFFAOYSA-N
C[S](=O)(=O)OCCCCCN[S](=O)(=O)C1=C(Br)C=CC=C1
C12H18BrNO5S2
null
null
5-(2-bromobenzenesulfonamido)pentyl methanesulfonate
null
null
null
InChI=1S/C16H23NO3/c1-16(2)19-14-10-17(13(11-18)15(14)20-16)9-8-12-6-4-3-5-7-12/h3-7,13-15,18H,8-11H2,1-2H3/t13-,14-,15+/m0/s1
BTDFKOVMUCIEKA-SOUVJXGZSA-N
[H][C@]12CN(CCC3=CC=CC=C3)[C@@H](CO)[C@@]1([H])OC(C)(C)O2
C16H23NO3
null
null
[(3aR,4S,6aS)-2,2-dimethyl-5-(2-phenylethyl)-hexahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
null
null
null
InChI=1S/C20H19BrClFN2O3/c1-4-15(26)28-18-17(20(27)25(5-2)24-19(18)21)16-13-9-11(22)6-7-12(13)10(3)8-14(16)23/h6-7,9-10H,4-5,8H2,1-3H3
BTDJDZRPBAEIFI-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)CC)=C(C1=O)C1=C(F)CC(C)C2=CC=C(Cl)C=C12
C20H19BrClFN2O3
null
null
3-bromo-5-(7-chloro-2-fluoro-4-methyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C12H13FN2O/c1-7-8(2)14-12(16)15-11(7)9-4-3-5-10(13)6-9/h3-6,11H,1-2H3,(H2,14,15,16)
BTDJYSBNPKPSAR-UHFFFAOYSA-N
CC1=C(C)C(NC(=O)N1)C1=CC(F)=CC=C1
C12H13FN2O
null
null
4-(3-fluorophenyl)-5,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
null
null
null
InChI=1S/C19H13Cl2N3O/c20-15-6-4-13(5-7-15)18-17(11-24-9-8-22-12-24)19(25-23-18)14-2-1-3-16(21)10-14/h1-12,19H
BTDKRHVHMJAYNC-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=NOC(C1=CN1C=CN=C1)C1=CC(Cl)=CC=C1
C19H13Cl2N3O
null
null
5-(3-chlorophenyl)-3-(4-chlorophenyl)-4-[(1H-imidazol-1-yl)methylidene]-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C17H13ClF4N2O2/c1-16(2,24-15(26)13-11(18)4-3-5-12(13)19)14(25)9-6-10(8-23-7-9)17(20,21)22/h3-8H,1-2H3,(H,24,26)
BTDNJBZTUPBXAN-UHFFFAOYSA-N
CC(C)(NC(=O)C1=C(Cl)C=CC=C1F)C(=O)C1=CN=CC(=C1)C(F)(F)F
C17H13ClF4N2O2
null
null
2-chloro-6-fluoro-N-{2-methyl-1-oxo-1-[5-(trifluoromethyl)pyridin-3-yl]propan-2-yl}benzamide
null
null
null
InChI=1S/C51H30BN3O3/c1-3-12-31(13-4-1)33-16-11-17-35(26-33)50-53-49(32-14-5-2-6-15-32)54-51(55-50)36-23-25-39-38-24-22-34(27-44(38)58-45(39)28-36)37-29-46-48-47(30-37)57-43-21-10-8-19-41(43)52(48)40-18-7-9-20-42(40)56-46/h1-30H
BTDRRVMPGWYASY-UHFFFAOYSA-N
O1C2=CC(=CC=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC2=C3B(C4=CC=CC=C4OC3=C1)C1=CC=CC=C1O2
C51H30BN3O3
null
null
2-{[1,1'-biphenyl]-3-yl}-4-(11-{8,14-dioxa-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C18H17ClN2O2/c1-2-3-12-23-18(22)17-16(13-7-9-14(19)10-8-13)20-15-6-4-5-11-21(15)17/h4-11H,2-3,12H2,1H3
BTDSKVZAEHLWKA-UHFFFAOYSA-N
CCCCOC(=O)C1=C(N=C2C=CC=CN12)C1=CC=C(Cl)C=C1
C18H17ClN2O2
null
null
butyl 2-(4-chlorophenyl)imidazo[1,2-a]pyridine-3-carboxylate
null
null
null
InChI=1S/C19H19FN4O5/c1-27-12-10-22-19(23-11-12)29-18-14(20)6-7-15-17(18)13(16(9-21)28-15)5-3-2-4-8-24(25)26/h6-7,10-11,13,16H,2-5,8H2,1H3
BTDUJZNMWVTRLC-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(CCCCC[N](=O)=O)C(OC3=CC=C2F)C#N)N=C1
C19H19FN4O5
null
null
5-fluoro-4-[(5-methoxypyrimidin-2-yl)oxy]-3-(5-nitropentyl)-2,3-dihydro-1-benzofuran-2-carbonitrile
null
null
null
InChI=1S/C24H26F2IN7O6S/c1-24(2)20(36)31(3)23(38)34(21(24)37)18-8-13(30-40-18)14-11-41-19(28-14)12-4-6-32(7-5-12)17(35)10-33-15(27)9-16(29-33)39-22(25)26/h9,11-12,18,22H,4-8,10H2,1-3H3/t18-/m1/s1
BTDUSOPGKGOLNL-GOSISDBHSA-N
CN1C(=O)N([C@H]2CC(=NO2)C2=CSC(=N2)C2CCN(CC2)C(=O)CN2N=C(OC(F)F)C=C2I)C(=O)C(C)(C)C1=O
C24H26F2IN7O6S
null
null
1-[(5R)-3-[2-(1-{2-[3-(difluoromethoxy)-5-iodo-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3,5,5-trimethyl-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C22H20BrF3N6OS/c1-4-14-11-19(30(2)27-14)13-8-9-20(17(23)10-13)34-12-15-16(22(24,25)26)6-5-7-18(15)32-21(33)31(3)28-29-32/h5-11H,4,12H2,1-3H3
BTEAWYXEWJZUML-UHFFFAOYSA-N
CCC1=NN(C)C(=C1)C1=CC(Br)=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C22H20BrF3N6OS
null
null
1-[2-({[2-bromo-4-(3-ethyl-1-methyl-1H-pyrazol-5-yl)phenyl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H31NO/c1-26(2)18-25-13-12-20(15-22(25)14-19-8-5-4-6-9-19)16-24(25)21-10-7-11-23(17-21)27-3/h4-11,16-17,20,22H,12-15,18H2,1-3H3/t20-,22+,25-/m1/s1
BTEBJFNIQYWDLQ-JLRUASKGSA-N
[H][C@@]12CC[C@@](CN(C)C)([C@@H](CC3=CC=CC=C3)C1)C(=C2)C1=CC(OC)=CC=C1
C25H31NO
[H]C12CCC(CN(C)C)(C(CC3=CC=CC=C3)C1)C(=C2)C1=CC(OC)=CC=C1
null
{[(1R,4R,6R)-6-benzyl-2-(3-methoxyphenyl)bicyclo[2.2.2]oct-2-en-1-yl]methyl}dimethylamine
null
null
null
InChI=1S/C13H21NO2S/c1-8(2)13(9(3)4)11-6-7-12(17(11)16)14(13)10(5)15/h6-9,11-12H,1-5H3
BTECXDIJMSQPEL-UHFFFAOYSA-N
CC(C)C1(C(C)C)C2C=CC(N1C(C)=O)[S]2=O
C13H21NO2S
CC(C)C1(C(C)C)C2C=CC(N1C(C)=O)S2=O
null
2-acetyl-3,3-bis(propan-2-yl)-7λ⁴-thia-2-azabicyclo[2.2.1]hept-5-en-7-one
null
null
null
InChI=1S/3H2O.O.Sm.W/h3*1H2;;;/p-1
BTEIHTFIFVOFLS-UHFFFAOYSA-M
O.O.[OH-].[W].[Sm].[O]
H5O4SmW
null
null
dihydrate oxidanylidene samarium tungsten hydroxide
null
null
null
InChI=1S/C24H27FN6O2/c1-30-7-9-31(10-8-30)6-3-11-33-23-14-21-19(13-22(23)32-2)24(28-16-27-21)29-18-5-4-17(15-26)20(25)12-18/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,27,28,29)
BTEIRGZNKLXGJZ-UHFFFAOYSA-N
COC1=CC2=C(C=C1OCCCN1CCN(C)CC1)N=CN=C2NC1=CC(F)=C(C=C1)C#N
C24H27FN6O2
null
null
2-fluoro-4-({6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl}amino)benzonitrile
null
null
null
InChI=1S/C30H32F3N5O3/c1-6-20(4)41-34-28(22-13-11-19(3)12-14-22)23-15-16-27(25(17-23)30(31,32)33)40-18-24-21(7-2)9-8-10-26(24)38-29(39)37(5)35-36-38/h8-17,20H,6-7,18H2,1-5H3
BTELGBFYHWXGAB-UHFFFAOYSA-N
CCC(C)ON=C(C1=CC=C(C)C=C1)C1=CC(=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C30H32F3N5O3
null
null
1-{2-[(4-{[(butan-2-yloxy)imino](4-methylphenyl)methyl}-2-(trifluoromethyl)phenoxy)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H15BrF3N5O3/c1-29-21(31)30(28-27-29)17-7-4-5-15(22)14(17)11-32-20-13(19(24)25)9-12(10-26-20)33-18-8-3-2-6-16(18)23/h2-10,19H,11H2,1H3
BTENKQLBCBQCSI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(OC3=C(F)C=CC=C3)C=N2)C(F)F)C(Br)=CC=C1
C21H15BrF3N5O3
null
null
1-[3-bromo-2-({[3-(difluoromethyl)-5-(2-fluorophenoxy)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H18Cl2F2N2O4/c1-11-5-12(8-27-20(11)31-21(24)25)16(7-26)15(6-18(28)30-13-9-29-10-13)14-3-2-4-17(22)19(14)23/h2-5,8,13,15-16,21H,6,9-10H2,1H3/t15-,16+/m1/s1
BTEPPWLNSFBDNK-REIYMHPCSA-N
CC1=CC(=CN=C1OC(F)F)[C@H](C#N)[C@H](CC(=O)OC1COC1)C1=C(Cl)C(Cl)=CC=C1
C21H18Cl2F2N2O4
null
null
oxetan-3-yl (3S,4R)-4-cyano-3-(2,3-dichlorophenyl)-4-[6-(difluoromethoxy)-5-methylpyridin-3-yl]butanoate
null
null
null
InChI=1S/C23H23ClF4N6O2/c1-4-33(5-2)14(3)30-20-12-15(11-19(24)34(20)35)18-9-10-29-22(32-18)31-16-7-6-8-17(13-16)36-23(27,28)21(25)26/h6-13,21H,4-5H2,1-3H3,(H,29,31,32)
BTERCRRRRCFVSO-UHFFFAOYSA-N
CCN(CC)C(C)=NC1=CC(=CC(Cl)=[N]1=O)C1=NC(NC2=CC(OC(F)(F)C(F)F)=CC=C2)=NC=C1
C23H23ClF4N6O2
null
null
N'-[6-chloro-1-oxo-4-(2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-2-yl]-N,N-diethylethanimidamide
null
null
null
InChI=1S/C28H27N3O4S/c1-30(2)25-19-28(36(34)24-14-16-29-17-15-24)27(18-26(25)31(32)33)35-20-23-11-7-6-10-22(23)13-12-21-8-4-3-5-9-21/h3-11,14-19H,12-13,20H2,1-2H3
BTERXJQMYFRQLS-UHFFFAOYSA-N
CN(C)C1=CC(=C(OCC2=C(CCC3=CC=CC=C3)C=CC=C2)C=C1[N](=O)=O)[S](=O)C1=CC=NC=C1
C28H27N3O4S
CN(C)C1=CC(=C(OCC2=C(CCC3=CC=CC=C3)C=CC=C2)C=C1N(=O)=O)S(=O)C1=CC=NC=C1
null
N,N-dimethyl-2-nitro-4-{[2-(2-phenylethyl)phenyl]methoxy}-5-(pyridine-4-sulfinyl)aniline
null
null
null
InChI=1S/C19H20N2O2S4/c1-19(2)11-7-10(8-13-17(23)21(4)18(24)26-13)25-15(11)16-12(19)9-14(27-16)20(3)5-6-22/h7-9,22H,5-6H2,1-4H3/b13-8+
BTEXUKMWQCSIQR-MDWZMJQESA-N
CN(CCO)C1=CC2=C(S1)C1=C(C=C(S1)\C=C1\SC(=S)N(C)C1=O)C2(C)C
C19H20N2O2S4
null
null
(5E)-5-({10-[(2-hydroxyethyl)(methyl)amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.0²,⁶]undeca-1(8),2(6),4,9-tetraen-4-yl}methylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C32H35BO2Si/c1-30(2)31(3,4)35-33(34-30)32(5,27-23-21-26(22-24-27)25-15-9-6-10-16-25)36(28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-24,36H,1-5H3
BTFCHNDHWXWSBK-UHFFFAOYSA-N
CC(B1OC(C)(C)C(C)(C)O1)([SiH](C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C32H35BO2Si
null
null
(1-{[1,1'-biphenyl]-4-yl}-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl)diphenylsilane
null
null
null
InChI=1S/C24H28N10O2/c1-33(2)13-12-26-24(36)30-18-10-8-17(9-11-18)29-23-31-21(19-14-27-34(3)22(19)32-23)28-16-6-4-15(5-7-16)20(25)35/h4-11,14H,12-13H2,1-3H3,(H2,25,35)(H2,26,30,36)(H2,28,29,31,32)
BTFCZGZPKVPBSS-UHFFFAOYSA-N
CN(C)CCNC(=O)NC1=CC=C(NC2=NC(NC3=CC=C(C=C3)C(N)=O)=C3C=NN(C)C3=N2)C=C1
C24H28N10O2
CN1C2=C(C=N1)C(=NC(=N2)NC3=CC=C(C=C3)NC(=O)NCCN(C)C)NC4=CC=C(C=C4)C(=O)N
4-[[6-[4-[2-(dimethylamino)ethylcarbamoylamino]anilino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
4-[(6-{[4-({[2-(dimethylamino)ethyl]carbamoyl}amino)phenyl]amino}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0004387","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:0001662","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:000415...
{"us":1,"wo":1}
null
InChI=1S/C20H30F2O2/c1-12-9-19-10-13(12)5-6-14(19)17(2)7-4-8-18(3,16(23)24)15(17)11-20(19,21)22/h12-15H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,17-,18+,19-/m0/s1
BTFHPXXPBSDUQB-HUXWNPSUSA-N
[H][C@@]12C[C@@]3(C[C@@H]1C)[C@@]([H])(CC2)[C@]1(C)CCC[C@@](C)(C(O)=O)[C@@]1([H])CC3(F)F
C20H30F2O2
[H]C12CC3(CC1C)C([H])(CC2)C1(C)CCCC(C)(C(O)=O)C1([H])CC3(F)F
null
(1S,4S,5R,9R,10S,13R,14S)-2,2-difluoro-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
null
null
null
InChI=1S/C32H42F2O7/c1-6-40-29(37)32(33,34)27-24(38-4)15-18(16-25(27)39-5)28(36)41-20-11-13-30(2)19(17-20)7-8-21-22-9-10-26(35)31(22,3)14-12-23(21)30/h15-16,19-23H,6-14,17H2,1-5H3/t19-,20-,21-,22-,23-,30-,31-/m0/s1
BTFJGJZIOVYLCA-BEXZHWJBSA-N
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OC(=O)C1=CC(OC)=C(C(OC)=C1)C(F)(F)C(=O)OCC
C32H42F2O7
[H]C12CCC(=O)C1(C)CCC1([H])C2([H])CCC2([H])CC(CCC12C)OC(=O)C1=CC(OC)=C(C(OC)=C1)C(F)(F)C(=O)OCC
null
(3aS,3bR,5aS,7S,9aS,9bS,11aS)-9a,11a-dimethyl-1-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,5-dimethoxybenzoate
null
null
null
InChI=1S/C38H54N6O5/c1-26-19-27(2)23-44(22-26)34(39)30-13-11-29(12-14-30)32-20-31(49-42-32)21-38(48-25-28-9-7-6-8-10-28)15-17-43(18-16-38)24-33(35(45)46)40-36(47)41-37(3,4)5/h6-14,26-27,31,33,39H,15-25H2,1-5H3,(H,45,46)(H2,40,41,47)
BTFJITUHIJPAAN-UHFFFAOYSA-N
CC1CC(C)CN(C1)C(=N)C1=CC=C(C=C1)C1=NOC(CC2(CCN(CC(NC(=O)NC(C)(C)C)C(O)=O)CC2)OCC2=CC=CC=C2)C1
C38H54N6O5
null
null
3-[4-(benzyloxy)-4-({3-[4-(3,5-dimethylpiperidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)piperidin-1-yl]-2-[(tert-butylcarbamoyl)amino]propanoic acid
null
null
null
InChI=1S/C28H44N2O8Si/c1-19-16-29(27(33)30(25(19)32)18-35-17-21-12-10-9-11-13-21)26-24(36-15-14-34-6)23(22(37-26)20(2)31)38-39(7,8)28(3,4)5/h9-13,16,20,22-24,26,31H,14-15,17-18H2,1-8H3/t20-,22+,23+,24+,26+/m0/s1
BTFLMJJRQITIKD-PVDUTPBUSA-N
[H][C@@]1(O[C@H]([C@H](OCCOC)[C@@H]1O[Si](C)(C)C(C)(C)C)N1C=C(C)C(=O)N(COCC2=CC=CC=C2)C1=O)[C@H](C)O
C28H44N2O8Si
null
null
3-[(benzyloxy)methyl]-1-[(2R,3R,4R,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C31H29NO/c33-31(22-21-26-13-5-1-6-14-26)30(23-27-15-7-2-8-16-27)32(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29/h1-20,30-31,33H,23-25H2/t30-,31+/m0/s1
BTFMEOIJBNAKIL-IOWSJCHKSA-N
O[C@H](C#CC1=CC=CC=C1)[C@H](CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1
C31H29NO
OC(C#CC1=CC=CC=C1)C(CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1
null
(3R,4S)-4-(dibenzylamino)-1,5-diphenylpent-1-yn-3-ol
null
null
null
InChI=1S/C9H9N4O.3C4H9.Sn/c1-7-5-13(6-12-7)8-9(14-2)11-4-3-10-8;3*1-3-4-2;/h3,5-6H,1-2H3;3*1,3-4H2,2H3;
BTFMTLOZSWGJPA-UHFFFAOYSA-N
CCCC[Sn](CCCC)(CCCC)C1=CN=C(C(=N1)OC)N2C=C(N=C2)C
C21H36N4OSn
CCCC[Sn](CCCC)(CCCC)C1=CN=C(C(=N1)OC)N2C=C(N=C2)C
tributyl-[6-methoxy-5-(4-methylimidazol-1-yl)pyrazin-2-yl]stannane
3-methoxy-2-(4-methyl-1H-imidazol-1-yl)-5-(tributylstannyl)pyrazine
null
{"wo":1}
null
InChI=1S/C33H53N11O14/c1-15(39-28(52)18(35)6-9-24(47)48)27(51)40-19(7-8-23(36)46)29(53)42-22(12-25(49)50)31(55)44-26(16(2)45)32(56)43-21(11-17-13-37-14-38-17)30(54)41-20(33(57)58)5-3-4-10-34/h13-16,18-22,26,45H,3-12,34-35H2,1-2H3,(H2,36,46)(H,37,38)(H,39,52)(H,40,51)(H,41,54)(H,42,53)(H,43,56)(H,44,55)(H,47,48)(H,49,50...
BTFOFSQHZYBVON-QCWXUMMYSA-N
null
C33H53N11O14
null
null
(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]propanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-3-(1H-imidazol-4-yl)propanamido]hexanoic acid
null
{"ep":2,"wo":1}
null
InChI=1S/C28H20BNO2/c31-29(32)25-14-7-15-26-27(25)24-17-16-20-10-4-5-13-23(20)28(24)30(26)22-12-6-11-21(18-22)19-8-2-1-3-9-19/h1-18,31-32H
BTFWXCDAWRDVBY-UHFFFAOYSA-N
OB(O)C1=C2C(=CC=C1)N(C1=C3C=CC=CC3=CC=C21)C1=CC(=CC=C1)C1=CC=CC=C1
C28H20BNO2
null
null
(11-{[1,1'-biphenyl]-3-yl}-11H-benzo[a]carbazol-7-yl)boronic acid
null
null
null
InChI=1S/C35H46N2O6/c1-8-34(4,5)23-16-19-29(27(22-23)35(6,7)9-2)43-21-12-11-20-36-31(39)26-18-17-24-25(30(26)38)14-13-15-28(24)37-32(40)33(41)42-10-3/h13-19,22,38H,8-12,20-21H2,1-7H3,(H,36,39)(H,37,40)
BTFXTRQRCAEFEW-UHFFFAOYSA-N
CCOC(=O)C(=O)NC1=CC=CC2=C1C=CC(C(=O)NCCCCOC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC)=C2O
C35H46N2O6
CCOC(=O)C(=O)NC1=CC=CC2=C1C=CC(C(=O)NCCCCOC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC)=C2O
null
ethyl {[6-({4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}carbamoyl)-5-hydroxynaphthalen-1-yl]carbamoyl}formate
null
null
null
InChI=1S/C33H48N2O/c1-24(17-19-29-26(3)15-11-21-32(29,6)7)13-10-14-25(2)23-31(36)35-34-28(5)18-20-30-27(4)16-12-22-33(30,8)9/h10,13-14,17-20,23H,11-12,15-16,21-22H2,1-9H3,(H,35,36)
BTFZKVARLZDCGA-UHFFFAOYSA-N
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)NN=C(C)C=CC1=C(C)CCCC1(C)C
C33H48N2O
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NN=C(C)C=CC2=C(CCCC2(C)C)C)C)C
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]nona-2,4,6,8-tetraenamide
3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)-N'-[4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]nona-2,4,6,8-tetraenehydrazide
{"alternativeparents":["CHEMONTID:0001551","CHEMONTID:0000265","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000259","directparent":"CHEMONTID:0001606","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomono...
null
null
InChI=1S/C12H13F3S/c1-2-3-4-5-10-6-8-11(9-7-10)16-12(13,14)15/h4-9H,2-3H2,1H3/b5-4+
BTGBDJBZWGEPOS-SNAWJCMRSA-N
CCC\C=C\C1=CC=C(SC(F)(F)F)C=C1
C12H13F3S
null
null
1-[(1E)-pent-1-en-1-yl]-4-[(trifluoromethyl)sulfanyl]benzene
null
null
null
InChI=1S/C21H27NOSi/c1-21(2,3)24(19-12-6-4-7-13-19,20-14-8-5-9-15-20)23-17-18-11-10-16-22-18/h4-9,12-16,18H,10-11,17H2,1-3H3/t18-/m1/s1
BTGCGSGFILQVTH-GOSISDBHSA-N
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3CCC=N3
C21H27NOSi
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC3CCC=N3
tert-butyl-[[(2R)-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane
(2R)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,4-dihydro-2H-pyrrole
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0000091","CHEMONTID:0003200","CHEMONTID:0003633","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000117","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003196","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"wo":1}
null
InChI=1S/C15H12FN3O3S/c1-21-14(20)9-22-13-8-12(10-3-2-4-11(16)7-10)19(18-13)15-17-5-6-23-15/h2-8H,9H2,1H3
BTGFPKDZIYTHJP-UHFFFAOYSA-N
COC(=O)COC1=NN(C2=NC=CS2)C(=C1)C1=CC(F)=CC=C1
C15H12FN3O3S
null
null
methyl 2-{[5-(3-fluorophenyl)-1-(1,3-thiazol-2-yl)-1H-pyrazol-3-yl]oxy}acetate
null
null
null
InChI=1S/C55H57NO6/c1-52(2)32-53(3,4)34-54(33-52)47-11-9-8-10-42(47)49-45-31-48(61-35-57-5)44(36-12-18-39(19-13-36)56-26-28-60-29-27-56)30-46(45)51-43(50(49)54)24-25-55(62-51,37-14-20-40(58-6)21-15-37)38-16-22-41(59-7)23-17-38/h8-25,30-31H,26-29,32-35H2,1-7H3
BTGHXCGRCRPJRF-UHFFFAOYSA-N
COCOC1=CC2=C3C4=CC=CC=C4C4(CC(C)(C)CC(C)(C)C4)C3=C3C=CC(OC3=C2C=C1C1=CC=C(C=C1)N1CCOCC1)(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
C55H57NO6
null
null
4-{4-[11'-(methoxymethoxy)-5',5'-bis(4-methoxyphenyl)-3,3,5,5-tetramethyl-6'-oxaspiro[cyclohexane-1,21'-pentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁵,²⁰]henicosane]-1',3',7',9',11',13',15',17',19'-nonaen-10'-yl]phenyl}morpholine
null
null
null
InChI=1S/C20H24Cl6N2O9/c1-9-7-27(14(31)28(13(9)30)15(32)36-17(2,3)19(21,22)23)12-6-10(11(8-29)34-12)35-16(33)37-18(4,5)20(24,25)26/h7,10-12,29H,6,8H2,1-5H3/t10-,11+,12+/m0/s1
BTGJRZNKVBQSAE-QJPTWQEYSA-N
CC1=CN([C@H]2C[C@H](OC(=O)OC(C)(C)C(Cl)(Cl)Cl)[C@@H](CO)O2)C(=O)N(C(=O)OC(C)(C)C(Cl)(Cl)Cl)C1=O
C20H24Cl6N2O9
CC1=CN(C2CC(OC(=O)OC(C)(C)C(Cl)(Cl)Cl)C(CO)O2)C(=O)N(C(=O)OC(C)(C)C(Cl)(Cl)Cl)C1=O
null
1,1,1-trichloro-2-methylpropan-2-yl 3-[(2R,4S,5R)-5-(hydroxymethyl)-4-({[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]carbonyl}oxy)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-1-carboxylate
null
null
null
InChI=1S/C25H19ClN2O3/c1-17-7-5-8-18(13-17)16-28-23(19-9-6-10-20(26)14-19)27-15-22(24(28)29)25(30)31-21-11-3-2-4-12-21/h2-15H,16H2,1H3
BTGKLANKEQIISO-UHFFFAOYSA-N
CC1=CC=CC(CN2C(=O)C(=CN=C2C2=CC(Cl)=CC=C2)C(=O)OC2=CC=CC=C2)=C1
C25H19ClN2O3
null
null
phenyl 2-(3-chlorophenyl)-1-[(3-methylphenyl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C51H71N9O11/c1-7-31(5)43(60-45(64)36(52)24-33-18-12-9-13-19-33)49(68)54-27-40(62)55-37(25-34-20-14-10-15-21-34)47(66)56-38(26-35-22-16-11-17-23-35)48(67)57-39(29-61)46(65)53-28-41(63)58-44(32(6)8-2)50(69)59-42(30(3)4)51(70)71/h9-23,30-32,36-39,42-44,61H,7-8,24-29,52H2,1-6H3,(H,53,65)(H,54,68)(H,55,62)(H,56,66)...
BTGKNMLJTZJXBD-OKQUWDDYSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(O)=O
C51H71N9O11
null
null
(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-methylpentanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-hydroxypropanamido]acetamido}-3-methylpentanamido]-3-methylbutanoic acid
null
null
null