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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/C23H24N8O4S/c1-35-13-15-10-20(31(29-15)16-4-6-19-18(11-16)22(24)27-14-26-19)23(32)28-21-7-5-17(12-25-21)30-8-2-3-9-36(30,33)34/h4-7,10-12,14H,2-3,8-9,13H2,1H3,(H2,24,26,27)(H,25,28,32)
ALRRAYWGRLYHAV-UHFFFAOYSA-N
COCC1=NN(C(=C1)C(=O)NC1=CC=C(C=N1)N1CCCC[S]1(=O)=O)C1=CC2=C(C=C1)N=CN=C2N
C23H24N8O4S
COCC1=NN(C(=C1)C(=O)NC1=CC=C(C=N1)N1CCCCS1(=O)=O)C1=CC2=C(C=C1)N=CN=C2N
null
1-(4-aminoquinazolin-6-yl)-N-[5-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)pyridin-2-yl]-3-(methoxymethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C40H30BO4S.K/c42-39-35-18-10-11-19-37(35)46-38-28-29(20-25-36(38)39)40(43)45-27-26-44-34-23-21-33(22-24-34)41(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32;/h1-25,28H,26-27H2;/q-1;+1
ALRSUASUFWIYPB-UHFFFAOYSA-N
[K+].O=C(OCCOC1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1)C1=CC=C2C(=O)C3=CC=CC=C3SC2=C1
C40H30BKO4S
null
null
potassium 4-[2-(9-oxo-9H-thioxanthene-3-carbonyloxy)ethoxy]-1-[tris(benzen-1-uid-1-yl)-λ¹-boranetriiumyl]benzen-1-uide
null
null
null
InChI=1S/C18H12BrClF7NO/c1-2-5-29-13-8-28-7-12(20)14(13)15(17(24,25)18(15,26)27)9-3-4-10(11(19)6-9)16(21,22)23/h3-4,6-8H,2,5H2,1H3
ALRUAJFJTKMFBY-UHFFFAOYSA-N
CCCOC1=CN=CC(Cl)=C1C1(C2=CC(Br)=C(C=C2)C(F)(F)F)C(F)(F)C1(F)F
C18H12BrClF7NO
null
null
4-{1-[3-bromo-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluorocyclopropyl}-3-chloro-5-propoxypyridine
null
null
null
InChI=1S/C18H22NO4.BrH/c1-20-16-6-5-14(12-17(16)21-2)7-9-19-8-3-4-15(13-19)18-22-10-11-23-18;/h3-6,8,12-13,18H,7,9-11H2,1-2H3;1H/q+1;/p-1
ALRVKLFRBIEFEJ-UHFFFAOYSA-M
[Br-].COC1=C(OC)C=C(CC[N+]2=CC=CC(=C2)C2OCCO2)C=C1
C18H22BrNO4
null
null
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxolan-2-yl)pyridin-1-ium bromide
null
null
null
InChI=1S/C23H22FN3O3/c1-4-6-19-22(30-14(3)28)21(23(29)27(26-19)11-5-2)20-16(13-25)8-7-15-12-17(24)9-10-18(15)20/h7-10,12H,4-6,11H2,1-3H3
ALRXQVZTPZAKNJ-UHFFFAOYSA-N
CCCN1N=C(CCC)C(OC(C)=O)=C(C1=O)C1=C(C=CC2=C1C=CC(F)=C2)C#N
C23H22FN3O3
null
null
5-(2-cyano-6-fluoronaphthalen-1-yl)-6-oxo-1,3-dipropyl-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/2C36H31N2.C18H13N2.Ir/c2*1-35(2)30-22-26(24-13-6-3-7-14-24)21-29-32-27(25-15-8-4-9-16-25)17-12-18-28(32)34-37-23-31(38(34)33(29)30)36(35)19-10-5-11-20-36;1-13-10-11-19-18(12-13)20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20;/h2*3-4,6-9,12-17,21-23H,5,10-11,19-20H2,1-2H3;2-8,10-12H,1H3;/q3*-1;+3
ALSAQJNYDJPGEU-UHFFFAOYSA-N
C12=CC=CC=C1C1=C3[C-]([Ir+3]45([C-]6=CC=C(C7=CC=CC=C7)C7=C6C6=[N]4C=C4C8(C(C9=C(C7=CC(C7=CC=CC=C7)=C9)N64)(C)C)CCCCC8)([C-]4=CC=C(C6=CC=CC=C6)C6=C4C4=[N]5C=C5C7(C(C8=C(C6=CC(C6=CC=CC=C6)=C8)N45)(C)C)CCCCC7)[N]4=CC=C(C)C=C4N23)=CC=C1
C90H75IrN6
null
null
null
null
null
null
InChI=1S/C50H80N12O14/c1-8-27(5)40(61-46(71)33(19-26(3)4)56-43(68)34(20-30-15-11-10-12-16-30)57-45(70)36(22-38(65)66)59-48(73)39(52)29(7)64)49(74)60-37(24-63)47(72)58-35(21-31-23-53-25-54-31)44(69)55-32(17-13-14-18-51)42(67)62-41(50(75)76)28(6)9-2/h10-12,15-16,23,25-29,32-37,39-41,63-64H,8-9,13-14,17-22,24,51-52H2,1-7H...
ALSBVFBKGKONIT-HWKFLYMBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(O)=O
C50H80N12O14
null
null
(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carboxypropanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C24H20B.C13H29N4O.CH4O.Fe/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;18-13-3-11-17-10-2-6-15-8-7-14-4-1-5-16-9-12-17;1-2;/h1-20H;14-16H,1-13H2;2H,1H3;/q2*-1;;+2
ALSDOGJHLFITPU-UHFFFAOYSA-N
CO.C1C[NH]2CCC[N]34CC[NH]5CCC[NH]1[Fe++]235[O-]CCC4.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1 |c:24,26,28,34,36,41,43,48,50,t:32,39,46,(3.85,17.86,;5.39,17.86,;4.28,10.78,;5.86,11.05,;5.91,12.45,;7.37,12.61,;7.83,14.1,;6.9,15.36,;5.39,14.89,;4.96,16.32,;3.38,16.05,;3.33,14.66,;1.87,14.5,;1.41,...
C38H53BFeN4O2
null
null
null
null
null
null
InChI=1S/C23H27N3O2/c1-25(2)20-13-11-18(12-14-20)17-21(23(28)26-15-7-4-8-16-26)24-22(27)19-9-5-3-6-10-19/h3,5-6,9-14,17H,4,7-8,15-16H2,1-2H3,(H,24,27)/b21-17-
ALSDSRCOWVOSGV-FXBPSFAMSA-N
CN(C)C1=CC=C(C=C1)/C=C(/C(=O)N2CCCCC2)\NC(=O)C3=CC=CC=C3
C23H27N3O2
CN(C)C1=CC=C(C=C1)C=C(C(=O)N2CCCCC2)NC(=O)C3=CC=CC=C3
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
N-[(1Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]benzamide
{"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0000476","CHEMONTID:0002309","CHEMONTID:0000335","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"us":1}
null
InChI=1S/C20H15F4N3O4S/c1-2-30-10-15-26-27-19(31-15)25-18(29)13-7-8-14(20(22,23)24)17(16(13)21)32-12-5-3-11(9-28)4-6-12/h3-9H,2,10H2,1H3,(H,25,27,29)
ALSFMQKQNZQGHC-UHFFFAOYSA-N
CCOCC1=NN=C(NC(=O)C2=C(F)C(SC3=CC=C(C=O)C=C3)=C(C=C2)C(F)(F)F)O1
C20H15F4N3O4S
null
null
N-[5-(ethoxymethyl)-1,3,4-oxadiazol-2-yl]-2-fluoro-3-[(4-formylphenyl)sulfanyl]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C8H10ClN3O3/c1-3-12-6(7(9)11-14)4-5(10-12)8(13)15-2/h4,14H,3H2,1-2H3
ALSFTSSDYVWTDF-UHFFFAOYSA-N
CCN1C(=CC(=N1)C(=O)OC)C(=NO)Cl
C8H10ClN3O3
CCN1C(=CC(=N1)C(=O)OC)C(=NO)Cl
methyl 5-(C-chloro-N-hydroxycarbonimidoyl)-1-ethylpyrazole-3-carboxylate
methyl 5-[chloro(hydroxyimino)methyl]-1-ethyl-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/5Cl.2K.Nb/q5*-1;2*+1;+3
ALSGFSDMZLOIBN-UHFFFAOYSA-N
[Cl-][Nb+3]([Cl-])([Cl-])([Cl-])[Cl-].[K+].[K+]
Cl5K2Nb
null
null
null
null
null
null
InChI=1S/C34H48O12/c1-14-11-20(44-30(42)16(14)13-43-31-28(40)27(39)25(37)21(12-35)45-31)15(2)17-5-6-18-24-19(9-10-32(17,18)3)33(4)22(36)7-8-23-34(33,46-23)29(41)26(24)38/h7-8,15,17-21,23-29,31,35,37-41H,5-6,9-13H2,1-4H3/t15-,17+,18-,19-,20+,21+,23+,24-,25+,26-,27-,28+,29-,31+,32+,33-,34-/m0/s1
ALSIBMCKRZTFFJ-QNSUATHGSA-N
[H][C@]12O[C@]11[C@@H](O)[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@]5([H])CC(C)=C(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C(=O)C=C2
C34H48O12
[H]C12OC11C(O)C(O)C3([H])C4([H])CCC([H])(C(C)C5([H])CC(C)=C(COC6OC(CO)C(O)C(O)C6O)C(=O)O5)C4(C)CCC3([H])C1(C)C(=O)C=C2
null
(1S,2R,6R,8R,9S,10S,11S,12S,15R,16R)-9,10-dihydroxy-2,16-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadec-4-en-3-one
null
null
null
InChI=1S/C21H25FN2O2/c1-21-12-24-13-23-20(14-6-8-17(22)9-7-14)18(24)10-15(21)4-3-5-16(21)11-19(25)26-2/h6-10,13,16,19,25H,3-5,11-12H2,1-2H3/t16-,19?,21+/m1/s1
ALSIIUICDBGYQG-SZBOGAFOSA-N
C[C@]12CN3C=NC(=C3C=C1CCC[C@@H]2CC(O)OC)C4=CC=C(C=C4)F
C21H25FN2O2
CC12CN3C=NC(=C3C=C1CCCC2CC(O)OC)C4=CC=C(C=C4)F
2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-methoxyethanol
2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-5H,5aH,6H,7H,8H,9H-imidazo[1,5-b]isoquinolin-6-yl]-1-methoxyethan-1-ol
null
{"jp":1,"wo":2,"cn":1,"ep":2,"us":1}
null
InChI=1S/C22H19BrN4OS2/c1-26-22(29)27(25-24-26)19-7-3-6-17(14-8-9-14)18(19)13-28-21-11-10-20(30-21)15-4-2-5-16(23)12-15/h2-7,10-12,14H,8-9,13H2,1H3
ALSJFTMHCGRBTL-UHFFFAOYSA-N
CN1N=NN(C1=S)C1=C(COC2=CC=C(S2)C2=CC(Br)=CC=C2)C(=CC=C1)C1CC1
C22H19BrN4OS2
null
null
1-[2-({[5-(3-bromophenyl)thiophen-2-yl]oxy}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
null
null
null
InChI=1S/C21H23BrN4O/c1-4-26-13-17(12-24-26)16-9-14(2)20(23-11-16)10-15(3)25-21(27)18-7-5-6-8-19(18)22/h5-9,11-13,15H,4,10H2,1-3H3,(H,25,27)
ALSJQAFTWRRBNE-UHFFFAOYSA-N
CCN1C=C(C=N1)C1=CN=C(CC(C)NC(=O)C2=C(Br)C=CC=C2)C(C)=C1
C21H23BrN4O
null
null
2-bromo-N-{1-[5-(1-ethyl-1H-pyrazol-4-yl)-3-methylpyridin-2-yl]propan-2-yl}benzamide
null
null
null
InChI=1S/C13H26O2/c1-10(2)12(4)7-5-6-11(3)8-9-13(14)15/h10-12H,5-9H2,1-4H3,(H,14,15)
ALSJQPJHWDWPRK-UHFFFAOYSA-N
CC(C)C(C)CCCC(C)CCC(O)=O
C13H26O2
null
null
4,8,9-trimethyldecanoic acid
null
null
null
InChI=1S/C20H20F7N3O2S/c1-4-33(31,32)14-9-12(17(2)7-8-17)10-28-15(14)16-29-11-13(30(16)3)5-6-18(21,22)19(23,24)20(25,26)27/h5-6,9-11H,4,7-8H2,1-3H3/b6-5+
ALSJRMCGZRNQBE-AATRIKPKSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1(C)CC1)C1=NC=C(\C=C\C(F)(F)C(F)(F)C(F)(F)F)N1C
C20H20F7N3O2S
null
null
3-(ethanesulfonyl)-2-{5-[(1E)-3,3,4,4,5,5,5-heptafluoropent-1-en-1-yl]-1-methyl-1H-imidazol-2-yl}-5-(1-methylcyclopropyl)pyridine
null
null
null
InChI=1S/C65H66N4.Pt/c1-37(2)43-21-17-22-44(38(3)4)59(43)61-53-31-32-54-62(60-45(39(5)6)23-18-24-46(60)40(7)8)58-36-64(11,12)52-30-28-42(34-56(52)69(58)67-54)65(49-25-15-13-19-47(49)48-20-14-16-26-50(48)65)41-27-29-51-55(33-41)68(66-53)57(61)35-63(51,9)10;/h13-30,37-40H,31-32,35-36H2,1-12H3;/q-2;+2
ALSRVLFKSCTAMO-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1C1=C2CC(C)(C)C3=CC=C4[C-]5=C3N2[N]2=C1CCC1=[N]3N6C(CC(C)(C)C7=CC=C([C-](=C67)[Pt++]523)C42C3=CC=CC=C3C3=CC=CC=C23)=C1C1=C(C=CC=C1C(C)C)C(C)C
C65H66N4Pt
null
null
null
null
null
null
InChI=1S/C44H76O6/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-32-36-42(45)48-38-41(39-49-44(47)40-34-30-29-31-35-40)50-43(46)37-33-28-26-24-22-19-16-14-12-10-8-6-4-2/h29-31,34-35,41H,3-28,32-33,36-39H2,1-2H3
ALSWOEGRBRTUNB-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C1=CC=CC=C1)OC(=O)CCCCCCCCCCCCCCC
C44H76O6
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C1=CC=CC=C1)OC(=O)CCCCCCCCCCCCCCC
(2-hexadecanoyloxy-3-octadecanoyloxypropyl) benzoate
3-(benzoyloxy)-2-(hexadecanoyloxy)propyl octadecanoate
{"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0000175","CHEMONTID:0000324","CHEMONTID:0000346","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C16H9Br2Cl2F2N3O/c1-25-13(14(26)12-9(21)2-6(17)3-10(12)22)11(15(18)24-25)8-4-7(19)5-23-16(8)20/h2-5,14,26H,1H3
ALTBQENQYPVZOK-UHFFFAOYSA-N
CN1N=C(Br)C(=C1C(O)C1=C(F)C=C(Br)C=C1F)C1=C(Cl)N=CC(Cl)=C1
C16H9Br2Cl2F2N3O
null
null
(4-bromo-2,6-difluorophenyl)[3-bromo-4-(2,5-dichloropyridin-3-yl)-1-methyl-1H-pyrazol-5-yl]methanol
null
null
null
InChI=1S/C22H16ClIN4O3/c1-4-14-6-5-7-18(28-22(29)27(3)25-26-28)16(14)12-30-19-9-8-15(11-17(19)23)21-13(2)10-20(24)31-21/h1,5-11H,12H2,2-3H3
ALTCJQVDLWPZMQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C2=C(C)C=C(I)O2)C(=CC=C1)C#C
C22H16ClIN4O3
null
null
1-(2-{[2-chloro-4-(5-iodo-3-methylfuran-2-yl)phenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H19F2N3O6/c1-29-17-6-4-3-5-13(17)14(8-19(26)31-11-18(21)22)15(9-23)12-7-16(25(27)28)20(30-2)24-10-12/h3-7,10,14-15,18H,8,11H2,1-2H3/t14-,15+/m0/s1
ALTGSALJXIQSAK-LSDHHAIUSA-N
COC1=C(C=CC=C1)[C@H](CC(=O)OCC(F)F)[C@H](C#N)C1=CN=C(OC)C(=C1)[N](=O)=O
C20H19F2N3O6
null
null
2,2-difluoroethyl (3R,4S)-4-cyano-4-(6-methoxy-5-nitropyridin-3-yl)-3-(2-methoxyphenyl)butanoate
null
null
null
InChI=1S/C9H10N4O2/c1-14-9-5-10-4-7(13-9)12-6-8-11-2-3-15-8/h2-5H,6H2,1H3,(H,12,13)
ALTIOIYUFLMFPJ-UHFFFAOYSA-N
COC1=NC(=CN=C1)NCC2=NC=CO2
C9H10N4O2
COC1=NC(=CN=C1)NCC2=NC=CO2
6-methoxy-N-(1,3-oxazol-2-ylmethyl)pyrazin-2-amine
6-methoxy-N-[(1,3-oxazol-2-yl)methyl]pyrazin-2-amine
null
null
null
InChI=1S/C33H35FN8O/c1-41-31(38-39-40-41)25-14-27(34)16-28(15-25)36-32(43)37-33(17-23-8-2-3-9-24(23)18-33)21-42-12-6-7-22(20-42)13-26-19-35-30-11-5-4-10-29(26)30/h2-5,8-11,14-16,19,22,35H,6-7,12-13,17-18,20-21H2,1H3,(H2,36,37,43)
ALTISQGYPLERGY-UHFFFAOYSA-N
CN1N=NN=C1C1=CC(F)=CC(NC(=O)NC2(CN3CCCC(CC4=CNC5=CC=CC=C45)C3)CC3=CC=CC=C3C2)=C1
C33H35FN8O
null
null
1-[3-fluoro-5-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[2-({3-[(1H-indol-3-yl)methyl]piperidin-1-yl}methyl)-2,3-dihydro-1H-inden-2-yl]urea
null
null
null
InChI=1S/C24H23BrF2N4OS/c25-18-4-1-3-17(13-18)14-24(33)31-11-9-30(10-12-31)15-19-7-8-23(29-28-19)32-16-20-21(26)5-2-6-22(20)27/h1-8,13H,9-12,14-16H2
ALTIVRKVDJIJJG-UHFFFAOYSA-N
FC1=CC=CC(F)=C1COC1=CC=C(CN2CCN(CC2)C(=S)CC2=CC(Br)=CC=C2)N=N1
C24H23BrF2N4OS
null
null
2-(3-bromophenyl)-1-[4-({6-[(2,6-difluorophenyl)methoxy]pyridazin-3-yl}methyl)piperazin-1-yl]ethane-1-thione
null
null
null
InChI=1S/C35H40F3N9O2S/c1-18(21-8-6-12-42-32(21)40)47(17-26(37)38)27-14-28(48-19(2)24-13-20(36)16-46(24)3)44-34(43-27)30-22-7-4-10-35(31(22)49-45-30)11-5-9-25-29(35)23(15-39)33(41)50-25/h6,8,12,14,18-20,24,26H,4-5,7,9-11,13,16-17,41H2,1-3H3,(H2,40,42)/t18-,19-,20+,24-,35-/m0/s1
ALTKAKJWXULNFD-KHQLFMCYSA-N
[H][C@]1(C[C@@H](F)CN1C)[C@H](C)OC1=CC(=NC(=N1)C1=NOC2=C1CCC[C@@]21CCCC2=C1C(C#N)=C(N)S2)N(CC(F)F)[C@@H](C)C1=C(N)N=CC=C1
C35H40F3N9O2S
[H]C1(CC(F)CN1C)C(C)OC1=CC(=NC(=N1)C1=NOC2=C1CCCC21CCCC2=C1C(C#N)=C(N)S2)N(CC(F)F)C(C)C1=C(N)N=CC=C1
null
(4S)-2-amino-3'-(4-{[(1S)-1-(2-aminopyridin-3-yl)ethyl](2,2-difluoroethyl)amino}-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl)-5',6,6',7-tetrahydro-4'H,5H-spiro[1-benzothiophene-4,7'-[1,2]benzoxazole]-3-carbonitrile
null
null
null
InChI=1S/C13H14F3NO3/c1-19-9-4-2-8(3-5-9)10-6-11(10)17-12(18)20-7-13(14,15)16/h2-5,10-11H,6-7H2,1H3,(H,17,18)/t10-,11+/m1/s1
ALTLLNMDXRBAIP-WIBLRKLZSA-N
COC1=CC=C(C=C1)[C@H]1C[C@@H]1NC(=O)OCC(F)(F)F
C13H14F3NO3
null
null
2,2,2-trifluoroethyl N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]carbamate
null
null
null
InChI=1S/C29H35NO4/c1-22-25(20-32-18-23-10-4-2-5-11-23)14-16-29-15-8-9-17-30(27(29)33-21-26(22)29)28(31)34-19-24-12-6-3-7-13-24/h2-7,10-13,26-27H,8-9,14-21H2,1H3/t26-,27+,29+/m1/s1
ALTMPSMBFKEFCQ-BZIKVGPJSA-N
[H][C@]12CO[C@]3([H])N(CCCC[C@]13CCC(COCC1=CC=CC=C1)=C2C)C(=O)OCC1=CC=CC=C1
C29H35NO4
[H]C12COC3([H])N(CCCCC13CCC(COCC1=CC=CC=C1)=C2C)C(=O)OCC1=CC=CC=C1
null
benzyl (1S,6R,9S)-4-[(benzyloxy)methyl]-5-methyl-8-oxa-10-azatricyclo[7.5.0.0¹,⁶]tetradec-4-ene-10-carboxylate
null
null
null
InChI=1S/C28H34N6O2/c1-5-21-17-19-18-29-27(32-26(19)34(21)25-8-6-7-24(31-25)28(2,3)35)30-20-9-11-22(12-10-20)36-23-13-15-33(4)16-14-23/h6-12,17-18,23,35H,5,13-16H2,1-4H3,(H,29,30,32)
ALTMVRZUXPBBOR-UHFFFAOYSA-N
CCC1=CC2=CN=C(NC3=CC=C(OC4CCN(C)CC4)C=C3)N=C2N1C1=CC=CC(=N1)C(C)(C)O
C28H34N6O2
null
null
2-{6-[6-ethyl-2-({4-[(1-methylpiperidin-4-yl)oxy]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-yl}propan-2-ol
null
null
null
InChI=1S/C22H22Cl2FN3O3S/c1-5-32-20-26-19(29)28(22(2,3)4)21(30)27(20)12-13-9-16(24)17(25)11-18(13)31-15-8-6-7-14(23)10-15/h6-11H,5,12H2,1-4H3
ALTRMGGISXPRRI-UHFFFAOYSA-N
CCSC1=NC(=O)N(C(=O)N1CC1=C(OC2=CC(Cl)=CC=C2)C=C(F)C(Cl)=C1)C(C)(C)C
C22H22Cl2FN3O3S
CCSC1=NC(=O)N(C(=O)N1CC1=C(OC2=CC(Cl)=CC=C2)C=C(F)C(Cl)=C1)C(C)(C)C
null
3-tert-butyl-1-{[5-chloro-2-(3-chlorophenoxy)-4-fluorophenyl]methyl}-6-(ethylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
null
null
null
InChI=1S/C29H28N2S2/c1-2-8-18(9-3-1)23-15-21(14-20-12-6-7-13-22(20)23)26-25-28-27(33-29(25)31-17-30-26)24(16-32-28)19-10-4-5-11-19/h6-7,12-19H,1-5,8-11H2
ALTRVKJGANGQAR-UHFFFAOYSA-N
C1CCC(C1)C1=CSC2=C1SC1=NC=NC(=C21)C1=CC2=C(C=CC=C2)C(=C1)C1CCCCC1
C29H28N2S2
null
null
12-(4-cyclohexylnaphthalen-2-yl)-5-cyclopentyl-3,7-dithia-9,11-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),4,8,10-pentaene
null
null
null
InChI=1S/C10H17N3OS/c1-5-8(14)12-13-7(2)6-10(3,4)11-9(13)15/h6H,5H2,1-4H3,(H,11,15)(H,12,14)
ALTSKCGHDGBINY-UHFFFAOYSA-N
CCC(=O)NN1C(C)=CC(C)(C)NC1=S
C10H17N3OS
null
null
N-(4,4,6-trimethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
null
null
null
InChI=1S/C9H15NO2/c1-6-5-9(3,4)8(11)7(2)10(6)12/h6H,5H2,1-4H3
ALTXBHMASNBCHF-UHFFFAOYSA-N
CC1CC(C)(C)C(=O)C(C)=[N]1=O
C9H15NO2
CC1CC(C(=O)C(=[N+]1[O-])C)(C)C
2,4,4,6-tetramethyl-1-oxido-2,3-dihydropyridin-1-ium-5-one
2,4,4,6-tetramethyl-3,4,5,6-tetrahydro-1λ⁵-pyridine-1,3-dione
null
null
null
InChI=1S/C24H24BrF3N2O5S/c1-6-30-21(31)18(19(20(29-30)33-7-2)34-22(32)35-23(3,4)5)17-14-9-8-10-15(25)13(14)11-12-16(17)36-24(26,27)28/h8-12H,6-7H2,1-5H3
ALTZEZZNHYNAGP-UHFFFAOYSA-N
CCOC1=NN(CC)C(=O)C(=C1OC(=O)OC(C)(C)C)C1=C(SC(F)(F)F)C=CC2=C1C=CC=C2Br
C24H24BrF3N2O5S
null
null
5-{5-bromo-2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl}-3-ethoxy-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl tert-butyl carbonate
null
null
null
InChI=1S/C28H26N4O5/c1-29-27(33)26-17-25(13-14-30-26)37-22-11-9-20(10-12-22)31-28(34)32-21-6-4-8-24(16-21)36-18-19-5-3-7-23(15-19)35-2/h3-17H,18H2,1-2H3,(H,29,33)(H2,31,32,34)
ALTZKJSFGPNQSO-UHFFFAOYSA-N
CNC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC(OCC4=CC(OC)=CC=C4)=CC=C3)C=C2)=CC=N1
C28H26N4O5
null
null
4-{4-[({3-[(3-methoxyphenyl)methoxy]phenyl}carbamoyl)amino]phenoxy}-N-methylpyridine-2-carboxamide
null
null
null
InChI=1S/C22H23O4P/c23-27(25-18-21-12-6-2-7-13-21,26-19-22-14-8-3-9-15-22)24-17-16-20-10-4-1-5-11-20/h1-15H,16-19H2
ALUBZIYWYQSGIF-UHFFFAOYSA-N
C1=CC=C(C=C1)CCOP(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3
C22H23O4P
C1=CC=C(C=C1)CCOP(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3
dibenzyl 2-phenylethyl phosphate
dibenzyl 2-phenylethyl phosphate
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003460","intermediateNodes":["CHEMONTID:0003457"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000408","substituents":["Tria...
{"us":1}
null
InChI=1S/C27H20F6N6O3S/c1-3-38-23(20-9-7-17(12-35-20)27(31,32)33)36-13-18(24(38)40)22-25(43(41,42)4-2)39-14-15(5-10-21(39)37-22)19-8-6-16(11-34-19)26(28,29)30/h5-14H,3-4H2,1-2H3
ALUHSRFQEPOZTR-UHFFFAOYSA-N
CCN1C(=O)C(=CN=C1C1=CC=C(C=N1)C(F)(F)F)C1=C(N2C=C(C=CC2=N1)C1=CC=C(C=N1)C(F)(F)F)[S](=O)(=O)CC
C27H20F6N6O3S
CCN1C(=O)C(=CN=C1C1=CC=C(C=N1)C(F)(F)F)C1=C(N2C=C(C=CC2=N1)C1=CC=C(C=N1)C(F)(F)F)S(=O)(=O)CC
null
5-[3-(ethanesulfonyl)-6-[5-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-2-yl]-3-ethyl-2-[5-(trifluoromethyl)pyridin-2-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C33H51NO2/c1-20(2)22-16-18-33(31(36)34-21-8-6-5-7-9-21)19-17-25-23-12-14-28-26(13-15-29(35)32(28,3)4)24(23)10-11-27(25)30(22)33/h21-28,30H,1,5-19H2,2-4H3,(H,34,36)/t22-,23+,24-,25-,26+,27-,28+,30+,33-/m0/s1
ALUIVMCMKABINO-GOLMJSLUSA-N
[H][C@]12[C@@H](CC[C@@]1(CC[C@]1([H])[C@]2([H])CC[C@@]2([H])[C@@]1([H])CC[C@]1([H])[C@]2([H])CCC(=O)C1(C)C)C(=O)NC1CCCCC1)C(C)=C
C33H51NO2
[H]C12C(CCC1(CCC1([H])C2([H])CCC2([H])C1([H])CCC1([H])C2([H])CCC(=O)C1(C)C)C(=O)NC1CCCCC1)C(C)=C
null
(1R,3aR,5aS,5bR,7aR,11aR,11bS,13aS,13bS)-N-cyclohexyl-8,8-dimethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
null
null
null
InChI=1S/C14H14N8O4S3.2Na/c15-13-16-6(4-28-13)1-7(23)17-8-10(24)22-9(12(25)26)5(2-27-11(8)22)3-29-14-18-20-21-19-14;;/h4,8,11H,1-3H2,(H2,15,16)(H,17,23)(H,25,26)(H,18,19,20,21);;/t8-,11-;;/m1../s1
ALUKEPZAPUZUOK-OVYIFZAHSA-N
[Na].[Na].[H][C@]12SCC(CSC3=NN=NN3)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O
C14H14N8Na2O4S3
null
null
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-8-oxo-3-[(1H-1,2,3,4-tetrazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid disodium
null
null
null
InChI=1S/C14H18N2O2/c1-8(2)14-11(7-17)13(16-18-14)12-9(3)5-6-15-10(12)4/h5-6,8,17H,7H2,1-4H3
ALUNWQHGBXLDOG-UHFFFAOYSA-N
CC1=C(C(=NC=C1)C)C2=NOC(=C2CO)C(C)C
C14H18N2O2
CC1=C(C(=NC=C1)C)C2=NOC(=C2CO)C(C)C
[3-(2,4-dimethyl-3-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]methanol
[3-(2,4-dimethylpyridin-3-yl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methanol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000278","CHEMONTID:0004150","CHEMONTID:0003073"],"substituents":["Methylpyridine","Heteroaromatic compound","Isoxazole","Azole","Oxacycle","Azacycle","Organic nit...
{"wo":1,"us":3}
null
InChI=1S/3C26H24P2.C20H9S3.3C10H15.3Ru/c3*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-6-14-9-12(4)18(21-14)17-11-16(8-3)23-20(17)19-13(5)10-15(7-2)22-19;3*1-6-7(2)9(4)10(5)8(6)3;;;/h3*1-20H,21-22H2;9-11H,4-5H3;3*1-5H3;;;/q;;;-3;3*-1;3*+2
ALUQGAGJXSFWAG-UHFFFAOYSA-N
C1([P]2(C3=CC=CC=C3)[Ru++]3456([C-]7(C)[C]3(=[C]4([C]5(C)=[C]67C)C)C)([C-]#CC3=CC(C)=C(S3)C3=C(C=C(S3)C#[C-][Ru++]345678[C]9(=[C]3(C)[C]4(C)=[C]5([C-]69C)C)C)C3=C(C=C(S3)C#[C-][Ru++]34569%10[C]%11(C)=[C]3([C]4(=[C]5(C)[C-]6%11C)C)C)C)[P](C3=CC=CC=C3)(C3=CC=CC=C3)CC2)=CC=CC=C1.C1(=CC=CC=C1)[P]7(C1=CC=CC=C1)CC[P]8(C1=CC=...
C128H126P6Ru3S3
null
null
null
null
null
null
InChI=1S/C18H17N3O3.ClH/c1-20(2)7-8-21-17(23)11-4-6-14-15(16(11)18(21)24)12-9-10(22)3-5-13(12)19-14;/h3-6,9,19,22H,7-8H2,1-2H3;1H
ALUSMZRUZSEUGR-UHFFFAOYSA-N
Cl.CN(C)CCN1C(=O)C2=C(C1=O)C1=C(NC3=CC=C(O)C=C13)C=C2
C18H18ClN3O3
CN(C)CCN1C(=O)C2=C(C1=O)C3=C(C=C2)NC4=C3C=C(C=C4)O.Cl
2-[2-(dimethylamino)ethyl]-9-hydroxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride
2-[2-(dimethylamino)ethyl]-9-hydroxy-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione hydrochloride
{"alternativeparents":["CHEMONTID:0004749","CHEMONTID:0004162","CHEMONTID:0002497","CHEMONTID:0004646","CHEMONTID:0001658","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150"],"class":"CHEMONT...
{"us":1}
null
InChI=1S/C17H18ClN5O/c1-3-9-22-16(24)14(12-5-4-6-13(18)10-12)15(19)23(22)17-20-8-7-11(2)21-17/h4-8,10H,3,9,19H2,1-2H3
ALUTVJDIBAGPFO-UHFFFAOYSA-N
CCCN1N(C(N)=C(C1=O)C1=CC(Cl)=CC=C1)C1=NC=CC(C)=N1
C17H18ClN5O
null
null
5-amino-4-(3-chlorophenyl)-1-(4-methylpyrimidin-2-yl)-2-propyl-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C18H21NO4/c1-3-21-18(20)19(2)13-14-22-15-9-11-17(12-10-15)23-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3
ALUUIWAPTJRPQV-UHFFFAOYSA-N
CCOC(=O)N(C)CCOC1=CC=C(OC2=CC=CC=C2)C=C1
C18H21NO4
CCOC(=O)N(C)CCOC1=CC=C(C=C1)OC2=CC=CC=C2
ethyl N-methyl-N-[2-(4-phenoxyphenoxy)ethyl]carbamate
ethyl N-methyl-N-[2-(4-phenoxyphenoxy)ethyl]carbamate
{"alternativeparents":["CHEMONTID:0002463","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001162","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0004155","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
{"gb":1,"nl":1,"us":2}
null
InChI=1S/C30H42NO3PSi/c1-4-32-36(33-5-2,34-6-3)27-19-8-7-18-26-31-35(28-20-12-9-13-21-28,29-22-14-10-15-23-29)30-24-16-11-17-25-30/h9-17,20-25H,4-8,18-19,26-27H2,1-3H3
ALUVYTXHOKXOBL-UHFFFAOYSA-N
CCO[Si](CCCCCCN=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(OCC)OCC
C30H42NO3PSi
null
null
9,9-diethoxy-1,1,1-triphenyl-10-oxa-2-aza-1λ⁵-phospha-9-siladodec-1-ene
null
null
null
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)24-12-13-26-23-16-27(32-20(4)30)29(6)17-21(31)10-11-25(29)22(23)14-15-28(24,26)5/h18-19,21,23-24,26-27,31H,7-17H2,1-6H3/t19-,21-,23-,24-,26+,27-,28-,29-/m1/s1
ALUXQROARXCVRO-FQPLWWBASA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](OC(C)=O)[C@]4(C)C[C@H](O)CCC4=C3CC[C@]12C)[C@H](C)CCCC(C)C
C29H48O3
[H]C1(CCC2([H])C3([H])CC(OC(C)=O)C4(C)CC(O)CCC4=C3CCC12C)C(C)CCCC(C)C
null
(1R,3aS,3bS,5R,5aR,7R,11aR)-7-hydroxy-5a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-5-yl acetate
null
null
null
InChI=1S/C51H30N4O2/c1-2-11-31(12-3-1)32-21-24-38-37-15-4-7-18-43(37)55(44(38)29-32)36-14-10-13-33(27-36)49-52-50(34-23-26-47-42(28-34)40-17-6-9-20-46(40)56-47)54-51(53-49)35-22-25-41-39-16-5-8-19-45(39)57-48(41)30-35/h1-30H
ALUYEFSYTAAPTJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=CC=CC=C4N3C5=CC=CC(=C5)C6=NC(=NC(=N6)C7=CC8=C(C=C7)C9=CC=CC=C9O8)C1=CC2=C(C=C1)OC1=CC=CC=C12
C51H30N4O2
C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=CC=CC=C4N3C5=CC=CC(=C5)C6=NC(=NC(=N6)C7=CC8=C(C=C7)C9=CC=CC=C9O8)C1=CC2=C(C=C1)OC1=CC=CC=C12
9-[3-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole
9-[3-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-6-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-1,3,5-triazin-2-yl)phenyl]-2-phenyl-9H-carbazole
null
null
null
InChI=1S/C14H6Cl2IN5O3/c15-7-1-10(16)12(18-3-7)13-11(2-8(17)4-19-13)25-14-20-5-9(6-21-14)22(23)24/h1-6H
ALUZEXUMQLDKCQ-UHFFFAOYSA-N
ClC1=CC(Cl)=C(N=C1)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=C(I)C=N1
C14H6Cl2IN5O3
null
null
3,5-dichloro-5'-iodo-3'-[(5-nitropyrimidin-2-yl)oxy]-2,2'-bipyridine
null
null
null
InChI=1S/C18H18F3N3/c1-3-16-17(12-9-14(20)15(21)10-13(12)19)18(24(2)23-16)22-11-7-5-4-6-8-11/h1,9-11,22H,4-8H2,2H3
ALUZJEGSPHOZNN-UHFFFAOYSA-N
CN1N=C(C#C)C(=C1NC1CCCCC1)C1=C(F)C=C(F)C(F)=C1
C18H18F3N3
null
null
N-cyclohexyl-3-ethynyl-1-methyl-4-(2,4,5-trifluorophenyl)-1H-pyrazol-5-amine
null
null
null
InChI=1S/C23H23FN8O4/c1-13(33)26-21-9-20(35-3)19(10-25-21)31-11-17(24)22(27-31)36-12-16-15(14-7-8-14)5-4-6-18(16)32-23(34)30(2)28-29-32/h4-6,9-11,14H,7-8,12H2,1-3H3,(H,25,26,33)
ALUZLSVCXYKMHI-UHFFFAOYSA-N
COC1=CC(NC(C)=O)=NC=C1N1C=C(F)C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=N1
C23H23FN8O4
null
null
N-[5-(3-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-fluoro-1H-pyrazol-1-yl)-4-methoxypyridin-2-yl]acetamide
null
null
null
InChI=1S/C26H15Cl2F3N4O3/c27-20-9-14(10-21(28)19(20)12-32)25(26(29,30)31)11-22(35-38-25)16-4-5-18(23-17(16)6-8-37-23)24(36)34-13-15-3-1-2-7-33-15/h1-10H,11,13H2,(H,34,36)
ALVGEPGAFDSLTB-UHFFFAOYSA-N
FC(F)(F)C1(CC(=NO1)C1=C2C=COC2=C(C=C1)C(=O)NCC1=CC=CC=N1)C1=CC(Cl)=C(C#N)C(Cl)=C1
C26H15Cl2F3N4O3
null
null
4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(pyridin-2-yl)methyl]-1-benzofuran-7-carboxamide
null
null
null
InChI=1S/C28H34FN5O/c1-32-14-16-34(17-15-32)20-21-4-6-22(7-5-21)27-19-25(24-18-23(29)8-9-26(24)31-27)28(35)30-10-13-33-11-2-3-12-33/h4-9,18-19H,2-3,10-17,20H2,1H3,(H,30,35)
ALVGHDDYBFPCJT-UHFFFAOYSA-N
CN1CCN(CC2=CC=C(C=C2)C2=NC3=C(C=C(F)C=C3)C(=C2)C(=O)NCCN2CCCC2)CC1
C28H34FN5O
null
null
6-fluoro-2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-[2-(pyrrolidin-1-yl)ethyl]quinoline-4-carboxamide
null
null
null
InChI=1S/C17H15F5O3S/c18-16(19,17(20,21)22)15(25-11-13-7-3-1-4-8-13)12-26(23,24)14-9-5-2-6-10-14/h1-10,15H,11-12H2/t15-/m1/s1
ALVIJHPEGSEXIU-OAHLLOKOSA-N
FC(F)(F)C(F)(F)[C@@H](C[S](=O)(=O)C1=CC=CC=C1)OCC1=CC=CC=C1
C17H15F5O3S
FC(F)(F)C(F)(F)C(CS(=O)(=O)C1=CC=CC=C1)OCC1=CC=CC=C1
null
[(2S)-2-(benzyloxy)-3,3,4,4,4-pentafluorobutanesulfonyl]benzene
null
null
null
InChI=1S/C15H18N4O5/c1-18-8-4-19-11-9(20)3-7(16)12(21)10(11)6(5-24-14(17)22)15(19,23-2)13(8)18/h3,6,8,13H,4-5,16H2,1-2H3,(H2,17,22)/t6-,8+,13+,15-,18?/m1/s1
ALVMKKZPGOMDDA-MAWKRKEHSA-N
CN1[C@@H]2[C@H]1[C@@]3([C@@H](C4=C(N3C2)C(=O)C=C(C4=O)N)COC(=O)N)OC
C15H18N4O5
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C=C(N)C3=O)N1C[C@H]1[C@@H]2N1C
[(4S,6S,7R,8S)-11-amino-7-methoxy-5-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
[(4S,6S,7R,8S)-11-amino-7-methoxy-5-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl]methyl carbamate
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0002495","CHEMONTID:0000219","CHEMONTID:0003358","CHEMONTID:0003890","CHEMONTID:0000091","CHEMONTID:0000218","CHEMONTID:0001162","CHEMONTID:0002239","CHEMONTID:0000470","CHEMONTID:0000103","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:000415...
null
null
InChI=1S/C33H24O/c1-5-13-26(14-6-1)21-22-30(27-15-7-2-8-16-27)25-31(28-17-9-3-10-18-28)33-24-23-32(34-33)29-19-11-4-12-20-29/h1-20,23-25,31H/b30-25+
ALVMVRNBBARAPI-QCWLDUFUSA-N
C1=CC=C(C=C1)C#C/C(=C\C(C2=CC=CC=C2)C3=CC=C(O3)C4=CC=CC=C4)/C5=CC=CC=C5
C33H24O
C1=CC=C(C=C1)C#CC(=CC(C2=CC=CC=C2)C3=CC=C(O3)C4=CC=CC=C4)C5=CC=CC=C5
2-phenyl-5-[(Z)-1,3,5-triphenylpent-2-en-4-ynyl]furan
2-phenyl-5-[(2Z)-1,3,5-triphenylpent-2-en-4-yn-1-yl]furan
null
null
null
InChI=1S/C17H18N2O3S2/c1-10-8-15(11(2)23-10)24(21,22)19-12-4-5-14-13(9-12)17(6-3-7-17)16(20)18-14/h4-5,8-9,19H,3,6-7H2,1-2H3,(H,18,20)
ALVQSNXGAHQAGQ-UHFFFAOYSA-N
CC1=CC(=C(S1)C)S(=O)(=O)NC2=CC3=C(C=C2)NC(=O)C34CCC4
C17H18N2O3S2
CC1=CC(=C(S1)C)S(=O)(=O)NC2=CC3=C(C=C2)NC(=O)C34CCC4
2,5-dimethyl-N-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)thiophene-3-sulfonamide
2,5-dimethyl-N-{2'-oxo-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-5'-yl}thiophene-3-sulfonamide
null
{"wo":1}
null
InChI=1S/C9H10N2O4S/c1-15-8(12)4-6-16-9-7(11(13)14)3-2-5-10-9/h2-3,5H,4,6H2,1H3
ALVSTWYJDKCRJH-UHFFFAOYSA-N
COC(=O)CCSC1=C(C=CC=N1)[N](=O)=O
C9H10N2O4S
COC(=O)CCSC1=C(C=CC=N1)[N+](=O)[O-]
methyl 3-(3-nitropyridin-2-yl)sulfanylpropanoate
methyl 3-[(3-nitropyridin-2-yl)sulfanyl]propanoate
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0003863","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0003416","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001831","CHEMONTID:000386...
null
null
InChI=1S/C22H23Cl2N3O/c1-6-17-19(22(3,4)14-9-7-13(2)8-10-14)18(21(28-5)27-26-17)20-16(24)11-15(23)12-25-20/h7-12H,6H2,1-5H3
ALVXVJDYIXCKCA-UHFFFAOYSA-N
CCC1=C(C(=C(OC)N=N1)C1=C(Cl)C=C(Cl)C=N1)C(C)(C)C1=CC=C(C)C=C1
C22H23Cl2N3O
null
null
4-(3,5-dichloropyridin-2-yl)-6-ethyl-3-methoxy-5-[2-(4-methylphenyl)propan-2-yl]pyridazine
null
null
null
InChI=1S/C23H23FN2O3/c1-13-10-19(14(2)9-15(13)11-21-22(27)26-23(28)29-21)18-8-7-17(12-20(18)24)25-16-5-3-4-6-16/h7-12,16,25H,3-6H2,1-2H3,(H,26,27,28)
ALVYLTMPIVORLJ-UHFFFAOYSA-N
CC1=CC(=C(C)C=C1C=C1OC(=O)NC1=O)C1=C(F)C=C(NC2CCCC2)C=C1
C23H23FN2O3
CC1=CC(=C(C)C=C1C=C1OC(=O)NC1=O)C1=C(F)C=C(NC2CCCC2)C=C1
null
5-{[4'-(cyclopentylamino)-2'-fluoro-2,5-dimethyl-[1,1'-biphenyl]-4-yl]methylidene}-1,3-oxazolidine-2,4-dione
null
null
null
InChI=1S/C42H24O2/c1-2-11-26-24-39-36(22-25(26)10-1)35-23-27(20-21-38(35)43-39)40-29-13-3-5-15-31(29)41(32-16-6-4-14-30(32)40)34-18-9-17-33-28-12-7-8-19-37(28)44-42(33)34/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
ALWBVBZCPWIUOJ-ZGGARASKSA-N
[2H]C1=C([2H])C([2H])=C2C(OC3=C(C([2H])=C([2H])C([2H])=C23)C2=C3C([2H])=C([2H])C([2H])=C([2H])C3=C(C3=C([2H])C([2H])=C4OC5=C([2H])C6=C([2H])C([2H])=C([2H])C([2H])=C6C([2H])=C5C4=C3[2H])C3=C2C([2H])=C([2H])C([2H])=C3[2H])=C1[2H]
C42H24O2
null
null
13-{10-[(3,4,5,10,11,12,13-²H₇)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl](1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl}(²H₉)-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C27H19NO2/c29-23-16-17-26-24(18-23)25(20-10-4-1-5-11-20)19-27(28(26)30,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H
ALWFATSYKAQGCZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC([N+](=C3C2=CC(=O)C=C3)[O-])(C4=CC=CC=C4)C5=CC=CC=C5
C27H19NO2
C1=CC=C(C=C1)C2=CC([N+](=C3C2=CC(=O)C=C3)[O-])(C4=CC=CC=C4)C5=CC=CC=C5
1-oxido-2,2,4-triphenylquinolin-1-ium-6-one
2,2,4-triphenyl-2,6-dihydro-1λ⁵-quinoline-1,6-dione
{"alternativeParents":["CHEMONTID:0000369","CHEMONTID:0002397","CHEMONTID:0003487","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002348","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C22H20N4OS/c1-15-10-19-21-22(23-15)25(17-8-5-9-18(28)11-17)14-26(21)20(27)13-24(19)12-16-6-3-2-4-7-16/h2-11,28H,12-14H2,1H3
ALWKLUFKNQXJFV-UHFFFAOYSA-N
CC1=CC2=C3N(CN(C3=N1)C1=CC(S)=CC=C1)C(=O)CN2CC1=CC=CC=C1
C22H20N4OS
null
null
9-benzyl-6-methyl-3-(3-sulfanylphenyl)-1,3,5,9-tetraazatricyclo[6.3.1.0⁴,¹²]dodeca-4,6,8(12)-trien-11-one
null
null
null
InChI=1S/C16H15N3S2/c1-11-2-4-12(5-3-11)14-10-21-16-18-9-13(19(14)16)8-15-17-6-7-20-15/h2-7,10,13H,8-9H2,1H3
ALWOTUDILXVKLT-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CSC2=NCC(CC3=NC=CS3)N12
C16H15N3S2
null
null
2-{[3-(4-methylphenyl)-5H,6H-imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,3-thiazole
null
null
null
InChI=1S/C20H21N8O6P/c1-13-11-28(20(30)24-19(13)29)18-9-16(25-27-21)17(33-18)12-32-35(31,26-14-4-7-22-8-5-14)34-15-3-2-6-23-10-15/h2-8,10-11,16-18H,9,12H2,1H3,(H,22,26,31)(H,24,29,30)/t16-,17+,18+,35?/m0/s1
ALWQDXOSKCZXMB-IYKQBRMZSA-N
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P](=O)(NC3=CC=NC=C3)OC3=CN=CC=C3)O2)C(=O)NC1=O
C20H21N8O6P
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccncc3)Oc3cccnc3)O2)c(=O)[nH]c1=O
1-[(2R,4S,5S)-4-azido-5-[[(pyridin-4-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
1-[(2R,4S,5S)-4-azido-5-({[(pyridin-3-yloxy)[(pyridin-4-yl)amino]phosphoryl]oxy}methyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C21H23N3O4.C18H20F3N3O/c1-14-5-6-16(11-15(14)13-22-21(25)28-4)24-10-9-19(23-24)18-8-7-17(26-2)12-20(18)27-3;1-9-7-18(2,3)14-11(19)5-6-12(13(9)14)22-17(25)10-8-24(4)23-15(10)16(20)21/h5-12H,13H2,1-4H3,(H,22,25);5-6,8-9,16H,7H2,1-4H3,(H,22,25)
ALWRKFHMMSCJGI-UHFFFAOYSA-N
CC1CC(C)(C)C2=C(F)C=CC(NC(=O)C3=CN(C)N=C3C(F)F)=C12.COC(=O)NCC1=C(C)C=CC(=C1)N1C=CC(=N1)C1=C(OC)C=C(OC)C=C1
C39H43F3N6O5
null
null
3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide; methyl N-({5-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-1-yl]-2-methylphenyl}methyl)carbamate
null
null
null
InChI=1S/C22H15F6IN2O3/c1-2-7-34-20(33)17-11-30-18(31(19(17)32)16-5-3-15(29)4-6-16)12-8-13(21(23,24)25)10-14(9-12)22(26,27)28/h3-6,8-11H,2,7H2,1H3
ALWYPXVFLHERMV-UHFFFAOYSA-N
CCCOC(=O)C1=CN=C(N(C2=CC=C(I)C=C2)C1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C22H15F6IN2O3
null
null
propyl 2-[3,5-bis(trifluoromethyl)phenyl]-1-(4-iodophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C8H2O2S4.2ClH/c9-3-5-6(12-1-11-5)4(10)8-7(3)13-2-14-8;;/h1-2H;2*1H
ALXALVSGKCMXES-UHFFFAOYSA-N
[Cl-].[Cl-].OC1=C2SC=[S+]C2=C(O)C2=C1[S+]=CS2
C8H4Cl2O2S4
null
null
2,8-dihydroxy-4λ⁴,6,10λ⁴,12-tetrathiatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),4,8,10-pentaene-4,10-bis(ylium) dichloride
null
null
null
InChI=1S/C24H20ClF2N5O2S2/c1-4-21-16(9-14(11-28)35-21)15-10-18(25)20(8-13(15)2)34-12-17-19(32-24(33)31(3)29-30-32)6-5-7-22(17)36-23(26)27/h5-10,23H,4,12H2,1-3H3
ALXCHUUORVXPSQ-UHFFFAOYSA-N
CCC1=C(C=C(S1)C#N)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1C
C24H20ClF2N5O2S2
null
null
4-[5-chloro-4-({2-[(difluoromethyl)sulfanyl]-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl}methoxy)-2-methylphenyl]-5-ethylthiophene-2-carbonitrile
null
null
null
InChI=1S/C14H24O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h3-4H,1-2,5-13H2
ALXCRKQLOWBSOZ-UHFFFAOYSA-N
C=CCCCCCCCCCC(=O)C=C
C14H24O
C=CCCCCCCCCCC(=O)C=C
tetradeca-1,13-dien-3-one
tetradeca-1,13-dien-3-one
{"alternativeparents":["CHEMONTID:0000275","CHEMONTID:0000118","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0001363","intermediatenodes":["CHEMONTID:0003131","CHEMONTID:0003672"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass"...
null
null
InChI=1S/C20H25N7O2/c1-4-29-16-7-17-24-13(2)10-27(17)11-15(16)18(28)25-14-8-22-19(23-9-14)26-20(3)5-6-21-12-20/h7-11,21H,4-6,12H2,1-3H3,(H,25,28)(H,22,23,26)
ALXHGGPEBCPJJQ-UHFFFAOYSA-N
CCOC1=CC2=NC(C)=CN2C=C1C(=O)NC1=CN=C(NC2(C)CCNC2)N=C1
C20H25N7O2
null
null
7-ethoxy-2-methyl-N-{2-[(3-methylpyrrolidin-3-yl)amino]pyrimidin-5-yl}imidazo[1,2-a]pyridine-6-carboxamide
null
null
null
InChI=1S/C21H23ClF3N5O2/c1-12-14(4-3-5-16(12)21(23,24)25)13(2)26-18-15-10-30(11-17(15)27-19(22)28-18)20(31)29-6-8-32-9-7-29/h3-5,13H,6-11H2,1-2H3,(H,26,27,28)
ALXHNORQGYMVPL-UHFFFAOYSA-N
CC1=C(C=CC=C1C(F)(F)F)C(C)NC2=NC(=NC3=C2CN(C3)C(=O)N4CCOCC4)Cl
C21H23ClF3N5O2
CC1=C(C=CC=C1C(F)(F)F)C(C)NC2=NC(=NC3=C2CN(C3)C(=O)N4CCOCC4)Cl
[2-chloro-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
2-chloro-N-{1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-6-(morpholine-4-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
null
null
null
InChI=1S/C54H37NSSi/c1-4-16-41(17-5-1)57(42-18-6-2-7-19-42,43-20-8-3-9-21-43)44-36-32-38(33-37-44)45-24-15-28-51-53(45)49-23-10-12-27-50(49)55(51)40-34-30-39(31-35-40)46-25-14-26-48-47-22-11-13-29-52(47)56-54(46)48/h1-37H/i10D,11D,12D,13D,14D,15D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,34D,35D
ALXKBXOEUQHZEU-PZZPOMBXSA-N
[2H]C1=C([2H])C([2H])=C2C(SC3=C(C([2H])=C([2H])C([2H])=C23)C2=C([2H])C([2H])=C(C([2H])=C2[2H])N2C3=C([2H])C([2H])=C([2H])C([2H])=C3C3=C(C([2H])=C([2H])C([2H])=C23)C2=CC=C(C=C2)[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=C1[2H]
C54H37NSSi
[2H]C1=C([2H])C([2H])=C2C(SC3=C(C([2H])=C([2H])C([2H])=C23)C2=C([2H])C([2H])=C(C([2H])=C2[2H])N2C3=C([2H])C([2H])=C([2H])C([2H])=C3C3=C(C([2H])=C([2H])C([2H])=C23)C2=CC=C(C=C2)[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=C1[2H]
null
9-{4-[(3,4,5,10,11,12,13-²H₇)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl](2,3,5,6-²H₄)phenyl}-4-[4-(triphenylsilyl)phenyl](²H₇)-9H-carbazole
null
null
null
InChI=1S/C33H30ClF2N5O4/c1-4-22-8-7-11-29(41-33(42)40(2)38-39-41)27(22)20-44-30-17-14-23(18-26(30)32(35)36)31(25-9-5-6-10-28(25)34)37-45-19-21-12-15-24(43-3)16-13-21/h5-18,32H,4,19-20H2,1-3H3
ALXMPYLYQBAQRL-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C(=NOCC1=CC=C(OC)C=C1)C1=C(Cl)C=CC=C1)C(F)F
C33H30ClF2N5O4
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C(=NOCC1=CC=C(OC)C=C1)C1=C(Cl)C=CC=C1)C(F)F
null
1-[2-({4-[(2-chlorophenyl)({[(4-methoxyphenyl)methoxy]imino})methyl]-2-(difluoromethyl)phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H28N4O4/c1-3-19-18-30(16-17-31(19)25(32)4-2)24-15-14-23(26(28)33)27(29-24)35-22-12-10-21(11-13-22)34-20-8-6-5-7-9-20/h4-15,19H,2-3,16-18H2,1H3,(H2,28,33)
ALXODFDIPPRFMO-UHFFFAOYSA-N
CCC1CN(CCN1C(=O)C=C)C1=NC(OC2=CC=C(OC3=CC=CC=C3)C=C2)=C(C=C1)C(N)=O
C27H28N4O4
null
null
6-[3-ethyl-4-(prop-2-enoyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
null
null
null
InChI=1S/C18H15ClFN3O4S/c1-9-6-11(20)7-13-12(9)5-4-10(8-21)14(13)15-16(27-28(3,25)26)17(19)22-23(2)18(15)24/h6-7H,4-5H2,1-3H3
ALXQFKTWBNXNEL-UHFFFAOYSA-N
CN1N=C(Cl)C(O[S](C)(=O)=O)=C(C1=O)C1=C(CCC2=C(C)C=C(F)C=C12)C#N
C18H15ClFN3O4S
null
null
3-chloro-5-(2-cyano-7-fluoro-5-methyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C21H18F5NO4/c1-29-12-17(20(28)30-2)16-9-4-3-6-14(16)11-31-27-18(19(22)23)13-7-5-8-15(10-13)21(24,25)26/h3-10,12,19H,11H2,1-2H3/b17-12+,27-18-
ALXTWGOGASIGRJ-HDKMZWRISA-N
CO\C=C(\C(=O)OC)C1=C(CO\N=C(/C(F)F)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1
C21H18F5NO4
COC=C(C(=O)OC)C1=C(CON=C(C(F)F)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1
null
methyl (2E)-2-[2-({[(Z)-{2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C26H23N9O/c1-35(2)11-12-36-17-13-16(14-27-15-17)18-6-7-21-24(30-18)25(34-33-21)26-31-20-8-10-29-22(23(20)32-26)19-5-3-4-9-28-19/h3-10,13-15H,11-12H2,1-2H3,(H,31,32)(H,33,34)
ALXUAQZJIBTHOB-UHFFFAOYSA-N
CN(C)CCOC1=CN=CC(=C1)C2=NC3=C(C=C2)NN=C3C4=NC5=C(N4)C=CN=C5C6=CC=CC=N6
C26H23N9O
CN(C)CCOC1=CN=CC(=C1)C2=NC3=C(C=C2)NN=C3C4=NC5=C(N4)C=CN=C5C6=CC=CC=N6
N,N-dimethyl-2-[5-[3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-yl]oxyethanamine
dimethyl({2-[(5-{3-[4-(pyridin-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl}pyridin-3-yl)oxy]ethyl})amine
null
null
null
InChI=1S/C23H23F3IN3O2S/c1-5-30(22(31)33-4)19-8-6-7-18(27)16(19)13-32-20-10-9-15(11-14(20)2)21-17(23(24,25)26)12-29(3)28-21/h6-12H,5,13H2,1-4H3
ALXWRJQMRBATDS-UHFFFAOYSA-N
CCN(C(=O)SC)C1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C=C2C(F)(F)F)C(I)=CC=C1
C23H23F3IN3O2S
null
null
N-ethyl-N-[3-iodo-2-({2-methyl-4-[1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy}methyl)phenyl](methylsulfanyl)formamide
null
null
null
InChI=1S/C20H30N2O2/c1-5-7-8-9-10-11-12-17-18(6-2)22-16(4)15(3)20(17)24-19(23)13-14-21/h5-13H2,1-4H3
ALXXJDDJBIPGTQ-UHFFFAOYSA-N
CCCCCCCCC1=C(CC)N=C(C)C(C)=C1OC(=O)CC#N
C20H30N2O2
null
null
2-ethyl-5,6-dimethyl-3-octylpyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C32H45N5O6/c1-32(2,3)43-31(41)34-26(21-28(38)37-18-16-35(4)17-19-37)29(39)33-27(20-23-10-8-7-9-11-23)30(40)36(5)22-24-12-14-25(42-6)15-13-24/h7-15,26-27H,16-22H2,1-6H3,(H,33,39)(H,34,41)/t26-,27-/m0/s1
ALXZZENSMQCZSK-SVBPBHIXSA-N
COC1=CC=C(CN(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N2CCN(C)CC2)NC(=O)OC(C)(C)C)C=C1
C32H45N5O6
COC1=CC=C(CN(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N2CCN(C)CC2)NC(=O)OC(C)(C)C)C=C1
null
tert-butyl N-[(1S)-1-{[(1S)-1-{[(4-methoxyphenyl)methyl](methyl)carbamoyl}-2-phenylethyl]carbamoyl}-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
null
null
null
InChI=1S/C24H19Cl2N3O5/c1-3-31-13-17(24(30)32-4-2)16-9-21(19(26)10-18(16)25)34-23-11-22(28-14-29-23)33-20-8-6-5-7-15(20)12-27/h5-11,13-14H,3-4H2,1-2H3/b17-13+
ALYDTBMXRNCQSX-GHRIWEEISA-N
CCO\C=C(\C(=O)OCC)C1=CC(OC2=NC=NC(OC3=C(C=CC=C3)C#N)=C2)=C(Cl)C=C1Cl
C24H19Cl2N3O5
null
null
ethyl (2E)-2-(2,4-dichloro-5-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-ethoxyprop-2-enoate
null
null
null
InChI=1S/C4H5N3O8/c8-3(9)1-2-4(5(10)11,6(12)13)7(14)15/h1-2H2,(H,8,9)
ALYGFHXDFBTXMD-UHFFFAOYSA-N
OC(=O)CCC([N](=O)=O)([N](=O)=O)[N](=O)=O
C4H5N3O8
C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O
4,4,4-trinitrobutanoic acid
4,4,4-trinitrobutanoic acid
{"alternativeParents":["CHEMONTID:0000333","CHEMONTID:0001236","CHEMONTID:0002927","CHEMONTID:0004117","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000471","intermediateNodes":[...
{"gb":1,"us":8}
null
InChI=1S/C51H50BF10NO2P2Si/c1-26-22-30(5)49(31(6)23-26)66(65,50-32(7)24-27(2)25-33(50)8)21-20-34-51(68(9,10)11)67(35-18-14-12-16-28(35)3,36-19-15-13-17-29(36)4)63(64)52(34,37-39(53)43(57)47(61)44(58)40(37)54)38-41(55)45(59)48(62)46(60)42(38)56/h12-19,22-25,64H,20-21H2,1-11H3
ALYGJEYCYHREJH-UHFFFAOYSA-N
[B-]1(C(=C([P+](N1O)(C2=CC=CC=C2C)C3=CC=CC=C3C)[Si](C)(C)C)CCP(=O)(C4=C(C=C(C=C4C)C)C)C5=C(C=C(C=C5C)C)C)(C6=C(C(=C(C(=C6F)F)F)F)F)C7=C(C(=C(C(=C7F)F)F)F)F
C51H50BF10NO2P2Si
[B-]1(C(=C([P+](N1O)(C2=CC=CC=C2C)C3=CC=CC=C3C)[Si](C)(C)C)CCP(=O)(C4=C(C=C(C=C4C)C)C)C5=C(C=C(C=C5C)C)C)(C6=C(C(=C(C(=C6F)F)F)F)F)C7=C(C(=C(C(=C7F)F)F)F)F
[4-[2-bis(2,4,6-trimethylphenyl)phosphorylethyl]-1-hydroxy-2,2-bis(2-methylphenyl)-5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-aza-2-phosphonia-5-boranuidacyclopent-3-en-3-yl]-trimethylsilane
4-{2-[bis(2,4,6-trimethylphenyl)phosphoroso]ethyl}-1-hydroxy-2,2-bis(2-methylphenyl)-5,5-bis(2,3,4,5,6-pentafluorobenzen-1-uid-1-yl)-3-(trimethylsilyl)-5H-1λ⁵,2λ⁵,5λ⁷-azaphosphaborole-5,5,5-tris(ylium)-4-uid-1-yl
null
null
null
InChI=1S/C25H23FN6O3S/c1-3-31(2)36(33,34)24-23(20-8-9-22(30-29-20)35-16-25(15-27)11-12-25)28-21-14-18(10-13-32(21)24)17-4-6-19(26)7-5-17/h4-10,13-14H,3,11-12,16H2,1-2H3
ALYIJOTWHXOZQA-UHFFFAOYSA-N
CCN(C)[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=C(F)C=C1)C1=CC=C(OCC2(CC2)C#N)N=N1
C25H23FN6O3S
null
null
2-{6-[(1-cyanocyclopropyl)methoxy]pyridazin-3-yl}-N-ethyl-7-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C41H65N3O10/c1-13-32-41(8)35(44(39(48)54-41)42-20-14-15-29-16-18-30(49-11)19-17-29)28(6)33(45)26(4)23-40(7,50-12)36(24(2)21-25(3)37(47)52-32)53-38-34(46)31(43(9)10)22-27(5)51-38/h16-19,21,24,26-28,31-32,34-36,38,42,46H,13-15,20,22-23H2,1-12H3/b25-21+/t24-,26+,27+,28?,31-,32+,34+,35+,36+,38-,40+,41+/m0/s1
ALYJXZSZFJYHGG-OOADXVTKSA-N
[H][C@@]12C(C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)\C=C(C)\C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2NCCCC1=CC=C(OC)C=C1
C41H65N3O10
[H]C12C(C)C(=O)C(C)CC(C)(OC)C(OC3OC(C)CC(C3O)N(C)C)C(C)C=C(C)C(=O)OC(CC)C1(C)OC(=O)N2NCCCC1=CC=C(OC)C=C1
null
(3aS,4R,9S,10R,11R,13R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-1-{[3-(4-methoxyphenyl)propyl]amino}-3a,7,9,11,13,15-hexamethyl-1H,2H,3aH,4H,6H,9H,10H,11H,12H,13H,14H,15H,15aH-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,14-trione
null
null
null
InChI=1S/C25H29Cl2N5O3/c1-3-6-19(10-13-35-25(33)34-12-4-2)29-23-15-17(14-22(27)32-23)21-9-11-28-24(31-21)30-20-8-5-7-18(26)16-20/h5,7-9,11,14-16,19H,3-4,6,10,12-13H2,1-2H3,(H,29,32)(H,28,30,31)
ALYMJQZVTURXRK-UHFFFAOYSA-N
CCCOC(=O)OCCC(CCC)NC1=CC(=CC(Cl)=N1)C1=NC(NC2=CC(Cl)=CC=C2)=NC=C1
C25H29Cl2N5O3
null
null
3-[(6-chloro-4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)amino]hexyl propyl carbonate
null
null
null
InChI=1S/C12H9Cl5/c13-8-9(14)12(17)7-5-2-1-4(3-5)6(7)11(8,16)10(12)15/h1-2,4-7,10H,3H2/t4-,5+,6+,7-,10-,11-,12+
ALYQSPKTLAALSD-KXIKVWIUSA-N
[H][C@]12C[C@]([H])(C=C1)[C@]1([H])[C@@]2([H])[C@]2(Cl)[C@@H](Cl)[C@@]1(Cl)C(Cl)=C2Cl
C12H9Cl5
[H]C12CC([H])(C=C1)C1([H])C2([H])C2(Cl)C(Cl)C1(Cl)C(Cl)=C2Cl
null
(1R,2R,3R,6S,7S,8S,11S)-1,8,9,10,11-pentachlorotetracyclo[6.2.1.1³,⁶.0²,⁷]dodeca-4,9-diene
null
null
null
InChI=1S/C24H24F2N4O4S/c1-5-32-22-15(3)12-20(34-22)16-9-10-19(14(2)11-16)33-13-17-18(30-24(31)29(4)27-28-30)7-6-8-21(17)35-23(25)26/h6-12,23H,5,13H2,1-4H3
ALYTURCDZZFHNR-UHFFFAOYSA-N
CCOC1=C(C)C=C(O1)C1=CC(C)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1
C24H24F2N4O4S
null
null
1-{3-[(difluoromethyl)sulfanyl]-2-{[4-(5-ethoxy-4-methylfuran-2-yl)-2-methylphenoxy]methyl}phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H14N2O6/c13-3-6-1-2-8(14-4-6)20-12-11(18)10(17)9(16)7(5-15)19-12/h1-2,4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12+/m1/s1
ALYUOVKJOXOWPZ-URYVQPGZSA-N
OC[C@H]1O[C@@H](OC2=CC=C(C=N2)C#N)[C@H](O)[C@@H](O)[C@@H]1O
C12H14N2O6
OCC1OC(OC2=CC=C(C=N2)C#N)C(O)C(O)C1O
null
6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyridine-3-carbonitrile
null
null
null
InChI=1S/C27H29FO3/c1-2-3-4-6-21-7-9-22(10-8-21)23-13-17-26(18-14-23)30-19-5-20-31-27(29)24-11-15-25(28)16-12-24/h7-18H,2-6,19-20H2,1H3
ALYYWDWWGYIWNI-UHFFFAOYSA-N
CCCCCC1=CC=C(C=C1)C1=CC=C(OCCCOC(=O)C2=CC=C(F)C=C2)C=C1
C27H29FO3
null
null
3-({4'-pentyl-[1,1'-biphenyl]-4-yl}oxy)propyl 4-fluorobenzoate
null
null
null
InChI=1S/C16H17F10NO3S/c1-11(2,9-27-8(7-30-9)14(19,20)21)12(3,10(28)29-4)31-6-5-13(17,18)15(22,23)16(24,25)26/h7H,5-6H2,1-4H3
ALZMRZTYNSTXOG-UHFFFAOYSA-N
COC(=O)C(C)(SCCC(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C1=NC(=CO1)C(F)(F)F
C16H17F10NO3S
null
null
methyl 2-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]-2,3-dimethyl-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]butanoate
null
null
null
InChI=1S/C22H15F9N4O2/c23-15-4-2-10(6-14(15)22(29,30)31)16-17(21(16,27)28)18(36)35-13-3-1-11(7-32)12(5-13)8-33-19(37)34-9-20(24,25)26/h1-6,16-17H,8-9H2,(H,35,36)(H2,33,34,37)/t16-,17+/m0/s1
ALZPAFJZILJYGC-LQKAMQBPSA-N
FC1=C(C=C(C=C1)[C@H]1[C@H](C(=O)NC2=CC(CNC(=O)NCC(F)(F)F)=C(C=C2)C#N)C1(F)F)C(F)(F)F
C22H15F9N4O2
null
null
(1R,3R)-N-[4-cyano-3-({[(2,2,2-trifluoroethyl)carbamoyl]amino}methyl)phenyl]-2,2-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
null
null
null
InChI=1S/C12H12BBrF2N2O/c14-10-4-2-9(3-5-10)11-8-12-17-6-1-7-18(12)13(15,16)19-11/h2-5,8,17H,1,6-7H2
ALZQOUSKFNNPFT-UHFFFAOYSA-N
[F-][B+3]1([F-])[O]=C([CH-]C2=[N]1CCCN2)C1=CC=C(Br)C=C1
C12H12BBrF2N2O
null
null
[3-(4-bromophenyl)-1-(λ²-fluoranidyl)-4H,5H,6H,7H,8H-2λ³,9λ⁵,1λ¹-pyrimido[1,2-c][1,3,2]oxazaborinine-1,1,1-triium-4-id-1-yl]-λ²-fluoranide
null
null
null
InChI=1S/C21H20ClF3N4O6/c1-10(11-4-5-11)27-35-18(32)20(2,3)34-17(31)13-8-12(6-7-14(13)22)28-16(30)9-15(21(23,24)25)29(26)19(28)33/h6-9,11H,4-5,26H2,1-3H3
ALZVKOGGSIGZEW-UHFFFAOYSA-N
CC(=NOC(=O)C(C)(C)OC(=O)C1=C(Cl)C=CC(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C1CC1
C21H20ClF3N4O6
null
null
(1-cyclopropylethylidene)amino 2-{5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chlorobenzoyloxy}-2-methylpropanoate
null
null
null
InChI=1S/C25H31ClN2O4/c1-4-16-32-22-11-8-20(17-23(22)30-3)13-15-28-25(29)24(31-5-2)18-27-14-12-19-6-9-21(26)10-7-19/h1,6-11,17,24,27H,5,12-16,18H2,2-3H3,(H,28,29)
ALZZCZBIRWQRKC-UHFFFAOYSA-N
CCOC(CNCCC1=CC=C(Cl)C=C1)C(=O)NCCC1=CC(OC)=C(OCC#C)C=C1
C25H31ClN2O4
null
null
3-{[2-(4-chlorophenyl)ethyl]amino}-2-ethoxy-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}propanamide
null
null
null
InChI=1S/C19H19N5O2S/c1-19(2)17(25)24(16-14(26-19)9-20-10-21-16)12-7-11(8-12)22-18-23-13-5-3-4-6-15(13)27-18/h3-6,9-12H,7-8H2,1-2H3,(H,22,23)/t11-,12-
AMAALWOAWTWHQV-HAQNSBGRSA-N
CC1(C)OC2=CN=CN=C2N([C@H]2C[C@@H](C2)NC2=NC3=CC=CC=C3S2)C1=O
C19H19N5O2S
null
null
6,6-dimethyl-8-[(1r,3r)-3-[(1,3-benzothiazol-2-yl)amino]cyclobutyl]-6H,7H,8H-pyrimido[5,4-b][1,4]oxazin-7-one
null
{"us":1}
null
InChI=1S/C7H12O3/c1-6(9-2)4-5-7(8)10-3/h4-6H,1-3H3/b5-4+
AMABRHFEQQGDFF-SNAWJCMRSA-N
CC(/C=C/C(=O)OC)OC
C7H12O3
CC(C=CC(=O)OC)OC
methyl (E)-4-methoxypent-2-enoate
methyl (2E)-4-methoxypent-2-enoate
null
null
null
InChI=1S/C15H9Cl3F3N3O6S/c1-2-3-23-13(25)9-11(12(18)22-23)30-31(27,28)24(14(9)26)10-7(16)4-6(5-8(10)17)29-15(19,20)21/h4-5H,2-3H2,1H3
AMADAJWLFIPHME-UHFFFAOYSA-N
CCCN1N=C(Cl)C2=C(C1=O)C(=O)N(C1=C(Cl)C=C(OC(F)(F)F)C=C1Cl)[S](=O)(=O)O2
C15H9Cl3F3N3O6S
null
null
8-chloro-3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-6-propyl-3H,4H,5H,6H-2λ⁶-pyridazino[4,5-e][1,2,3]oxathiazine-2,2,4,5-tetrone
null
null
null
InChI=1S/C23H22F3N3O3/c1-5-14-9-12(3)17-10-15(23(24,25)26)7-8-16(17)19(14)20-21(32-13(4)30)18(11-27)28-29(6-2)22(20)31/h7-8,10,12H,5-6,9H2,1-4H3
AMAHXIBSDLUHIP-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(C)=O)=C(C1=O)C1=C(CC)CC(C)C2=CC(=CC=C12)C(F)(F)F
C23H22F3N3O3
null
null
3-cyano-1-ethyl-5-[2-ethyl-4-methyl-6-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null