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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/C53H72N14O16/c1-28(68)43(65-47(77)36(23-29-8-3-2-4-9-29)62-46(76)35(17-18-41(70)71)60-44(74)33(54)22-30-13-15-32(69)16-14-30)49(79)64-38(25-42(72)73)51(81)66-20-6-11-39(66)48(78)61-34(10-5-19-58-53(55)56)45(75)63-37(24-31-26-57-27-59-31)50(80)67-21-7-12-40(67)52(82)83/h2-4,8-9,13-16,26-28,33-40,43,68-69H,5-7,1...
AQDDITMHIKCBEO-DSFHVXLHSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(O)=O
C53H72N14O16
null
null
(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-carboxybutanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C13H13F2NO/c1-13(4-5-13)11-6-8-2-3-9(17-12(14)15)7-10(8)16-11/h2-3,6-7,12,16H,4-5H2,1H3
AQDOJQCVYFIUAL-UHFFFAOYSA-N
CC1(CC1)C2=CC3=C(N2)C=C(C=C3)OC(F)F
C13H13F2NO
CC1(CC1)C2=CC3=C(N2)C=C(C=C3)OC(F)F
6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indole
6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indole
null
{"tw":1}
null
InChI=1S/C15H18ClN3O3S/c1-10-8-17-6-3-7-19(10)23(21,22)13-5-2-4-11-14(13)12(16)9-18-15(11)20/h2,4-5,9-10,17H,3,6-8H2,1H3,(H,18,20)
AQDOQRXYFMLTFK-UHFFFAOYSA-N
CC1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CNC3=O)Cl
C15H18ClN3O3S
CC1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CNC3=O)Cl
4-chloro-5-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one
4-chloro-5-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C18H20N4O2/c1-13(19-21-16-9-11-17(24-3)12-10-16)14(2)20-22-18(23)15-7-5-4-6-8-15/h4-12,21H,1-3H3,(H,22,23)
AQDVCYZVHADRKB-UHFFFAOYSA-N
COC1=CC=C(NN=C(C)C(C)=NNC(=O)C2=CC=CC=C2)C=C1
C18H20N4O2
null
null
N'-{3-[2-(4-methoxyphenyl)hydrazin-1-ylidene]butan-2-ylidene}benzohydrazide
null
null
null
InChI=1S/C11H21N.C6H3N3O7/c1-10-5-4-6-11(9-10)12-7-2-3-8-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h10-11H,2-9H2,1H3;1-2,10H/t10-,11+;/m0./s1
AQDVMSCAZNLVNE-VZXYPILPSA-N
C[C@H]1CCC[C@H](C1)N1CCCC1.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C17H24N4O7
null
null
1-[(1R,3S)-3-methylcyclohexyl]pyrrolidine; 2,4,6-trinitrophenol
null
null
null
InChI=1S/C17H24N4O12P2/c1-17(2)31-12-10-7-29-35(25,26)33-34(23,24)28-6-5-27-4-3-20-8-19-14-11(15(20)22)18-9-21(14)16(30-10)13(12)32-17/h8-10,12-13,16H,3-7H2,1-2H3,(H,23,24)(H,25,26)/t10-,12-,13-,16-/m1/s1
AQDWREZEWVIFNY-XNIJJKJLSA-N
[H][C@]12CO[P](O)(=O)O[P](O)(=O)OCCOCCN3C=NC4=C(N=CN4[C@]([H])(O1)[C@]1([H])OC(C)(C)O[C@]21[H])C3=O
C17H24N4O12P2
null
null
(1R,21R,22R,26R)-16,18-dihydroxy-24,24-dimethyl-12,15,17,19,23,25,27-heptaoxa-2,4,7,9-tetraaza-16λ⁵,18λ⁵-diphosphapentacyclo[19.5.1.1⁵,⁹.0²,⁶.0²²,²⁶]octacosa-3,5,7-triene-16,18,28-trione
null
null
null
InChI=1S/C17H19NO/c1-2-3-13-17(19)16-12-8-7-11-15(16)10-6-4-5-9-14-18/h7-8,11-12H,2-5,9,13H2,1H3
AQDYKXNAYBQIRO-UHFFFAOYSA-N
CCCCC(=O)C1=C(C=CC=C1)C#CCCCC#N
C17H19NO
null
null
6-(2-pentanoylphenyl)hex-5-ynenitrile
null
null
null
InChI=1S/C18H19ClN4O2/c1-22-15-5-3-2-4-13(15)17(14(11-20)18(22)25)23-8-6-12(7-9-23)21-16(24)10-19/h2-5,12H,6-10H2,1H3,(H,21,24)
AQEAMLGYXCRYJU-UHFFFAOYSA-N
CN1C(=O)C(C#N)=C(N2CCC(CC2)NC(=O)CCl)C2=CC=CC=C12
C18H19ClN4O2
CN1C2=CC=CC=C2C(=C(C1=O)C#N)N3CCC(CC3)NC(=O)CCl
2-chloro-N-[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]acetamide
2-chloro-N-[1-(3-cyano-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)piperidin-4-yl]acetamide
{"alternativeParents":["CHEMONTID:0004537","CHEMONTID:0001715","CHEMONTID:0003901","CHEMONTID:0001160","CHEMONTID:0000283","CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004527","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:000413...
{"us":2,"wo":2}
null
InChI=1S/C15H15F3N4O2S2/c1-8(12(13(20)25)26(23,24)5-4-15(16,17)18)14-21-10-3-2-9(7-19)6-11(10)22-14/h2-3,6,8,12H,4-5H2,1H3,(H2,20,25)(H,21,22)
AQEBQTNCNDEQEW-UHFFFAOYSA-N
CC(C(C(N)=S)[S](=O)(=O)CCC(F)(F)F)C1=NC2=CC(=CC=C2N1)C#N
C15H15F3N4O2S2
null
null
3-(5-cyano-1H-1,3-benzodiazol-2-yl)-2-(3,3,3-trifluoropropanesulfonyl)butanethioamide
null
null
null
InChI=1S/C23H20ClF2N5OS/c1-4-14-6-5-7-19(31-23(32)30(3)28-29-31)16(14)12-33-20-9-8-15(11-17(20)24)18-10-13(2)21(25)22(26)27-18/h5-11H,4,12H2,1-3H3
AQEDBOKVMZOUQK-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(Cl)C=C(C=C1)C1=CC(C)=C(F)C(F)=N1
C23H20ClF2N5OS
null
null
1-[2-({[2-chloro-4-(5,6-difluoro-4-methylpyridin-2-yl)phenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H22BrN5O3S/c1-5-32-19-8-6-7-17(28-22(29)27(4)25-26-28)16(19)11-30-18-10-13(2)15(9-14(18)3)21-24-20(23)12-31-21/h6-10,12H,5,11H2,1-4H3
AQEGFSVIRGVPFK-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=NC(Br)=CO2)C(C)=C1
C22H22BrN5O3S
null
null
1-(2-{[4-(4-bromo-1,3-oxazol-2-yl)-2,5-dimethylphenoxy]methyl}-3-(ethylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H9ClF9N5O3S3/c1-3-36(32,33)10-7(27-11-30(10)26-4-34-11)6-8(31)5(16)9(29(2)28-6)35-15(24,25)13(19,20)12(17,18)14(21,22)23/h4H,3H2,1-2H3
AQEGKSHBNXZFNX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2SC=NN12)C1=NN(C)C(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(Cl)C1=O
C15H9ClF9N5O3S3
CCS(=O)(=O)C1=C(N=C2SC=NN12)C1=NN(C)C(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(Cl)C1=O
null
5-chloro-3-[5-(ethanesulfonyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-1-methyl-6-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfanyl]-1,4-dihydropyridazin-4-one
null
null
null
InChI=1S/C19H13F3N4O3S/c1-25-17(22)11-23-19(25)30(27,28)26-16(7-8-24-26)12-9-14(20)18(15(21)10-12)29-13-5-3-2-4-6-13/h2-11H,1H3
AQEJEWWKFGGSON-UHFFFAOYSA-N
CN1C(F)=CN=C1[S](=O)(=O)N1N=CC=C1C1=CC(F)=C(OC2=CC=CC=C2)C(F)=C1
C19H13F3N4O3S
null
null
2-{[5-(3,5-difluoro-4-phenoxyphenyl)-1H-pyrazol-1-yl]sulfonyl}-5-fluoro-1-methyl-1H-imidazole
null
null
null
InChI=1S/C44H46ClF3N6O9/c1-26(2)49-39(55)42(63-43(58)54(32-15-13-16-33(24-32)62-27(3)4)40(56)35-18-11-12-19-36(35)44(46,47)48)53(6)41(57)38(52-60-8)34-17-10-9-14-30(34)25-61-50-28(5)37(51-59-7)29-20-22-31(45)23-21-29/h9-24,26-27,42H,25H2,1-8H3,(H,49,55)/b50-28+,51-37-,52-38+
AQEMCVRXJWCKJZ-CUBCJRPGSA-N
CO\N=C(\C(\C)=N\OCC1=C(C=CC=C1)C(=N/OC)\C(=O)N(C)C(OC(=O)N(C(=O)C1=C(C=CC=C1)C(F)(F)F)C1=CC(OC(C)C)=CC=C1)C(=O)NC(C)C)/C1=CC=C(Cl)C=C1
C44H46ClF3N6O9
null
null
[(2E)-2-{2-[(3E,5E)-5-(4-chlorophenyl)-4-methyl-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}-2-(methoxyimino)-N-methylacetamido][(propan-2-yl)carbamoyl]methyl N-[3-(propan-2-yloxy)phenyl]-N-[(E)-2-(trifluoromethyl)benzoyl]carbamate
null
null
null
InChI=1S/C11H16OS/c1-9-3-5-11(6-4-9)13-8-10(2)7-12/h3-6,10,12H,7-8H2,1-2H3
AQEMIRBTSZWWOG-UHFFFAOYSA-N
CC1=CC=C(C=C1)SCC(C)CO
C11H16OS
CC1=CC=C(C=C1)SCC(C)CO
2-methyl-3-(4-methylphenyl)sulfanylpropan-1-ol
2-methyl-3-[(4-methylphenyl)sulfanyl]propan-1-ol
{"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0001091","CHEMONTID:0003863","CHEMONTID:0003260","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004631","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0004631",...
null
null
InChI=1S/C28H32N4O5S2/c1-18-12-21(24-8-3-4-9-26(24)39(31,36)37)11-10-19(18)14-27(33)32-15-23(17-38(2,34)35)25(16-32)20-6-5-7-22(13-20)28(29)30/h3-13,23,25H,14-17H2,1-2H3,(H3,29,30)(H2,31,36,37)
AQENGFVWNMYMIF-UHFFFAOYSA-N
CC1=C(CC(=O)N2CC(C[S](C)(=O)=O)C(C2)C2=CC(=CC=C2)C(N)=N)C=CC(=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C28H32N4O5S2
CC1=C(CC(=O)N2CC(CS(C)(=O)=O)C(C2)C2=CC(=CC=C2)C(N)=N)C=CC(=C1)C1=C(C=CC=C1)S(N)(=O)=O
null
3-[4-(methanesulfonylmethyl)-1-(2-{3-methyl-2'-sulfamoyl-[1,1'-biphenyl]-4-yl}acetyl)pyrrolidin-3-yl]benzene-1-carboximidamide
null
null
null
InChI=1S/C128H201N33O43S4/c1-59(2)44-79(112(189)153-87(55-162)118(195)141-75(33-35-91(168)169)108(185)146-80(45-60(3)4)117(194)156-99(63(9)10)124(201)159-100(65(12)163)121(198)136-53-90(167)135-54-96(178)179)145-105(182)73(26-20-21-39-129)140-115(192)83(48-70-52-133-58-137-70)148-113(190)81(47-69-29-31-71(166)32-30-69)...
AQEOTZYAQXYPQK-ULGBUFEBSA-N
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](...
C128H201N33O43S4
CC(C)CC(C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCSC...
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4...
(4S)-4-{[(2S,3R)-2-{[(2S,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1,3-dihydroxybutylidene]amino}-1,3-dihydroxybutylidene]amino}-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-...
{"alternativeParents":["CHEMONTID:0002967","CHEMONTID:0000348","CHEMONTID:0004319","CHEMONTID:0004320","CHEMONTID:0004321","CHEMONTID:0004311","CHEMONTID:0004323","CHEMONTID:0004143","CHEMONTID:0004329","CHEMONTID:0004317","CHEMONTID:0004310","CHEMONTID:0002402","CHEMONTID:0004322","CHEMONTID:0004316","CHEMONTID:000230...
null
null
InChI=1S/C19H17F4N2O6P/c1-25-8-12(11-3-2-4-13(21)16(11)23)19(18(25)27,9-31-32(28,29)30)17(26)24-15-6-5-10(20)7-14(15)22/h2-7,12H,8-9H2,1H3,(H,24,26)(H2,28,29,30)
AQEQGCCJVZUSRD-UHFFFAOYSA-N
CN1CC(C2=C(F)C(F)=CC=C2)C(CO[P](O)(O)=O)(C(=O)NC2=C(F)C=C(F)C=C2)C1=O
C19H17F4N2O6P
null
null
{[4-(2,3-difluorophenyl)-3-[(2,4-difluorophenyl)carbamoyl]-1-methyl-2-oxopyrrolidin-3-yl]methoxy}phosphonic acid
null
null
null
InChI=1S/C14H24O3/c1-5-17-12(16)8-7-11(15)14(4)10-6-9-13(14,2)3/h5-10H2,1-4H3/t14-/m0/s1
AQETZMHRSVDSLN-AWEZNQCLSA-N
CCOC(=O)CCC(=O)[C@]1(C)CCCC1(C)C
C14H24O3
CCOC(=O)CCC(=O)C1(C)CCCC1(C)C
null
ethyl 4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]butanoate
null
null
null
InChI=1S/C27H33N3O2/c28-19-13-11-18(12-14-19)17-29-27(32)25-10-5-15-30(25)26(31)16-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,18-19,24-25H,5,10-17,28H2,(H,29,32)/t18-,19-,25-/m0/s1
AQEUHBJRRKZFBK-MHPIHPPYSA-N
N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)CC2C3=CC=CC=C3C3=CC=CC=C23)CC1
C27H33N3O2
null
null
(2S)-1-[2-(9H-fluoren-9-yl)acetyl]-N-{[(1r,4r)-4-aminocyclohexyl]methyl}pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C23H15F9IN5O5S/c1-3-44(40,41)20-18(34-17-9-14(33)15(10-37(17)20)38-5-4-16(35-38)21(24,25)26)36(2)19(39)11-6-12(42-22(27,28)29)8-13(7-11)43-23(30,31)32/h4-10H,3H2,1-2H3
AQEULUCIWUGQIY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)C(=CN12)N1C=CC(=N1)C(F)(F)F)N(C)C(=O)C1=CC(OC(F)(F)F)=CC(OC(F)(F)F)=C1
C23H15F9IN5O5S
null
null
N-[3-(ethanesulfonyl)-7-iodo-6-[3-(trifluoromethyl)-1H-pyrazol-1-yl]imidazo[1,2-a]pyridin-2-yl]-N-methyl-3,5-bis(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C40H47B2FO2/c1-9-24(5)29-16-13-17-30(25(6)10-2)39(29)41-33-22-28(43)23-34-37(33)38-35(44-41)20-15-21-36(38)45-42(34)40-31(26(7)11-3)18-14-19-32(40)27(8)12-4/h13-27H,9-12H2,1-8H3
AQEUWEUNJUNJQK-UHFFFAOYSA-N
CCC(C)C1=CC=CC(C(C)CC)=C1B1OC2=C3C(OB(C4=C3C1=CC(F)=C4)C1=C(C=CC=C1C(C)CC)C(C)CC)=CC=C2
C40H47B2FO2
CCC(C)C1=CC=CC(C(C)CC)=C1B1OC2=C3C(OB(C4=C3C1=CC(F)=C4)C1=C(C=CC=C1C(C)CC)C(C)CC)=CC=C2
null
3,9-bis[2,6-bis(butan-2-yl)phenyl]-6-fluoro-2,10-dioxa-3,9-diboratetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene
null
null
null
InChI=1S/C18H16FN3O4/c1-2-26-18(23)8-15(14-5-3-4-6-17(14)22(24)25)16(9-20)12-7-13(19)11-21-10-12/h3-7,10-11,15-16H,2,8H2,1H3/t15-,16-/m0/s1
AQEWAJJOKCDZNU-HOTGVXAUSA-N
CCOC(=O)C[C@H]([C@@H](C#N)C1=CN=CC(F)=C1)C1=C(C=CC=C1)[N](=O)=O
C18H16FN3O4
null
null
ethyl (3R,4R)-4-cyano-4-(5-fluoropyridin-3-yl)-3-(2-nitrophenyl)butanoate
null
null
null
InChI=1S/C18H29N3O4/c1-8-18(6,9-2)15-12(4)16(19-25-15)21-14(24-13(5)22)10-11(3)20(7)17(21)23/h11,14H,8-10H2,1-7H3
AQEXALDRZWDAQN-UHFFFAOYSA-N
CCC(C)(CC)C1=C(C)C(=NO1)N1C(CC(C)N(C)C1=O)OC(C)=O
C18H29N3O4
null
null
1,6-dimethyl-3-[4-methyl-5-(3-methylpentan-3-yl)-1,2-oxazol-3-yl]-2-oxo-1,3-diazinan-4-yl acetate
null
null
null
InChI=1S/C20H16Br2N2O2/c1-3-8-26-19(25)10-16(15-7-5-4-6-13(15)2)17(11-23)14-9-18(21)20(22)24-12-14/h1,4-7,9,12,16-17H,8,10H2,2H3/t16-,17+/m0/s1
AQFALAMNJGKSGG-DLBZAZTESA-N
CC1=C(C=CC=C1)[C@H](CC(=O)OCC#C)[C@H](C#N)C1=CN=C(Br)C(Br)=C1
C20H16Br2N2O2
null
null
prop-2-yn-1-yl (3R,4S)-4-cyano-4-(5,6-dibromopyridin-3-yl)-3-(2-methylphenyl)butanoate
null
null
null
InChI=1S/C27H23F4NS2/c1-18-17-22(13-14-24(18)28)33-16-15-26(32-21-11-9-20(10-12-21)27(29,30)31)34-25-8-4-6-19-5-2-3-7-23(19)25/h2-3,5,7,9-17,25H,4,6,8H2,1H3/b16-15+,32-26?
AQFASORRSAJDPH-ZUIGUVEQSA-N
CC1=C(F)C=CC(S\C=C\C(SC2CCCC3=CC=CC=C23)=NC2=CC=C(C=C2)C(F)(F)F)=C1
C27H23F4NS2
null
null
(2E)-3-[(4-fluoro-3-methylphenyl)sulfanyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C43H66N12O14/c1-6-21(4)35(41(66)51-27(12-14-31(46)59)40(65)54-34(20(2)3)43(68)69)53-33(61)18-49-39(64)29(19-56)50-32(60)17-48-38(63)28(15-23-16-47-26-10-8-7-9-24(23)26)52-42(67)36(22(5)57)55-37(62)25(44)11-13-30(45)58/h7-10,16,20-22,25,27-29,34-36,47,56-57H,6,11-15,17-19,44H2,1-5H3,(H2,45,58)(H2,46,59)(H,48,63...
AQFBCVRUGGSPAL-BKMLZKCISA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C43H66N12O14
null
null
(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]acetamido}-3-hydroxypropanamido]acetamido}-3-methylpentanamido]-4-carbamoylbutanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C37H53Cl2NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-45-36(44)47-37(2,3)46-35(43)40(34-30(38)24-22-25-31(34)39)32-26-20-19-23-29(32)28-33(41)42/h19-20,22-26H,4-18,21,27-28H2,1-3H3,(H,41,42)
AQFBDLCYRMTERY-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCOC(=O)OC(C)(C)OC(=O)N(C1=C(CC(O)=O)C=CC=C1)C1=C(Cl)C=CC=C1Cl
C37H53Cl2NO7
null
null
2-{2-[(2,6-dichlorophenyl)({[(2-{[(octadecyloxy)carbonyl]oxy}propan-2-yl)oxy]carbonyl})amino]phenyl}acetic acid
null
null
null
InChI=1S/C11H11BrF3N3O5S/c12-10(9(16)19,24(22,23)4-3-11(13,14)15)5-7-1-2-8(6-17-7)18(20)21/h1-2,6H,3-5H2,(H2,16,19)
AQFDCCAZEWIWEG-UHFFFAOYSA-N
NC(=O)C(Br)(CC1=CC=C(C=N1)[N](=O)=O)[S](=O)(=O)CCC(F)(F)F
C11H11BrF3N3O5S
null
null
2-bromo-3-(5-nitropyridin-2-yl)-2-(3,3,3-trifluoropropanesulfonyl)propanamide
null
null
null
InChI=1S/C19H21N5O5/c1-5-24(19(25)26-3)17-9-7-6-8-14(17)12-28-21-13(2)18(23-27-4)16-10-15(11-20)29-22-16/h6-10H,5,12H2,1-4H3/b21-13+,23-18-
AQFKFAGUIYFAKT-KDIKSSQUSA-N
CCN(C(=O)OC)C1=C(CO\N=C(/C)\C(=N\OC)\C2=NOC(=C2)C#N)C=CC=C1
C19H21N5O5
null
null
methyl N-{2-[(3E,5E)-5-(5-cyano-1,2-oxazol-3-yl)-4-methyl-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}-N-ethylcarbamate
null
null
null
InChI=1S/C18H19Cl2N3O3S/c1-12(15-4-3-5-16(19)18(15)20)27(24,25)23-9-8-22-14-7-6-13(11-21)17(10-14)26-2/h3-7,10,12,22-23H,8-9H2,1-2H3
AQFNIUCQDQYRGU-UHFFFAOYSA-N
COC1=C(C=CC(NCCN[S](=O)(=O)C(C)C2=C(Cl)C(Cl)=CC=C2)=C1)C#N
C18H19Cl2N3O3S
null
null
N-{2-[(4-cyano-3-methoxyphenyl)amino]ethyl}-1-(2,3-dichlorophenyl)ethane-1-sulfonamide
null
null
null
InChI=1S/C14H13Cl2FN6/c1-14(2,13-18-20-21-22(13)3)23-7-9(16)12(19-23)11-8(15)5-4-6-10(11)17/h4-7H,1-3H3
AQFOYLMVYBWYEU-UHFFFAOYSA-N
CN1N=NN=C1C(C)(C)N1C=C(Cl)C(=N1)C1=C(Cl)C=CC=C1F
C14H13Cl2FN6
null
null
5-{2-[4-chloro-3-(2-chloro-6-fluorophenyl)-1H-pyrazol-1-yl]propan-2-yl}-1-methyl-1H-1,2,3,4-tetrazole
null
null
null
InChI=1S/C39H26N6.Pt/c1-25-10-7-11-26(2)38(25)33-22-28(43-21-9-20-41-43)24-37(42-33)45-35-16-6-3-12-29(35)31-18-17-27(23-36(31)45)44-34-15-5-4-13-30(34)32-14-8-19-40-39(32)44;/h3-22H,1-2H3;/q-2;+2
AQFUBTORPVINCX-UHFFFAOYSA-N
CC1=CC=CC(C)=C1C1=CC2=[C-]3C(=N1)N1C4=CC=CC=C4C4=C1[C-]1=C(C=C4)N4C5=CC=CC=C5C5=C4[N](=CC=C5)[Pt++]31[N]1=CC=CN21 |c:3,6,11,13,19,21,24,27,29,35,37,40,43,45,53,t:1,9,17,33,51,(1.33,4.13,;1.33,5.67,;,6.44,;,7.98,;1.33,8.75,;2.67,7.98,;4,8.75,;2.67,6.44,;4,5.67,;3.93,4.28,;5.1,3.69,;6.51,4.28,;6.27,5.67,;5.17,6.43,;6.78,...
C39H26N6Pt
null
null
null
null
null
null
InChI=1S/C19H13BrF8N4O3S/c1-3-36(34,35)15-13(30-16-29-7-12(20)8-32(15)16)31(2)14(33)9-4-10(17(21,22)19(26,27)28)6-11(5-9)18(23,24)25/h4-8H,3H2,1-2H3
AQFXYXJDXFXJTH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(Br)=CN12)N(C)C(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)C(F)(F)F
C19H13BrF8N4O3S
null
null
N-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C20H21ClN2O2/c1-4-6-13-7-9-15-14(11-13)8-10-16(21)17(15)18-19(24)12(3)22-23(5-2)20(18)25/h7-11,24H,4-6H2,1-3H3
AQFYKXHEFLAQSM-UHFFFAOYSA-N
CCCC1=CC2=C(C=C1)C(=C(Cl)C=C2)C1=C(O)C(C)=NN(CC)C1=O
C20H21ClN2O2
null
null
4-(2-chloro-6-propylnaphthalen-1-yl)-2-ethyl-5-hydroxy-6-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C32H36BrN5O5/c1-32(2,3)43-31(40)37-14-6-8-23(37)16-34-17-26-27(33)18-35-29-28(26)30(39)38(20-36-29)22-7-5-9-25(15-22)42-19-21-10-12-24(41-4)13-11-21/h5,7,9-13,15,18,20,23,34H,6,8,14,16-17,19H2,1-4H3/t23-/m0/s1
AQFZCVXJQMHSPZ-QHCPKHFHSA-N
CC(C)(C)OC(=O)N1CCC[C@H]1CNCC2=C3C(=NC=C2Br)N=CN(C3=O)C4=CC(=CC=C4)OCC5=CC=C(C=C5)OC
C32H36BrN5O5
CC(C)(C)OC(=O)N1CCCC1CNCC2=C3C(=NC=C2Br)N=CN(C3=O)C4=CC(=CC=C4)OCC5=CC=C(C=C5)OC
tert-butyl (2S)-2-[[[6-bromo-3-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxopyrido[2,3-d]pyrimidin-5-yl]methylamino]methyl]pyrrolidine-1-carboxylate
tert-butyl (2S)-2-({[(6-bromo-3-{3-[(4-methoxyphenyl)methoxy]phenyl}-4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-5-yl)methyl]amino}methyl)pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C20H13FN4O4/c1-2-7-29-20(26)9-16(13-3-5-15(6-4-13)25(27)28)17(10-22)14-8-18(21)19(11-23)24-12-14/h1,3-6,8,12,16-17H,7,9H2/t16-,17+/m1/s1
AQFZKBGBZLGKNJ-LQKAMQBPSA-N
FC1=CC(=CN=C1C#N)[C@H](C#N)[C@H](CC(=O)OCC#C)C1=CC=C(C=C1)[N](=O)=O
C20H13FN4O4
null
null
prop-2-yn-1-yl (3S,4R)-4-cyano-4-(6-cyano-5-fluoropyridin-3-yl)-3-(4-nitrophenyl)butanoate
null
null
null
InChI=1S/C18H27B/c1-14(2)18(15-8-4-3-5-9-15)19-16-10-6-11-17(19)13-7-12-16/h3-5,8-9,14,16-18H,6-7,10-13H2,1-2H3
AQGDXOWWZVDYTN-UHFFFAOYSA-N
CC(C)C(B1C2CCCC1CCC2)C1=CC=CC=C1
C18H27B
CC(C)C(B1C2CCCC1CCC2)C1=CC=CC=C1
null
9-(2-methyl-1-phenylpropyl)-9-borabicyclo[3.3.1]nonane
null
null
null
InChI=1S/C18H32N5O10P/c1-9(2)14(22-15(26)10(3)19)17(28)21-11(8-33-34(30,31)32)18(29)23-6-4-5-12(23)16(27)20-7-13(24)25/h9-12,14H,4-8,19H2,1-3H3,(H,20,27)(H,21,28)(H,22,26)(H,24,25)(H2,30,31,32)/t10-,11-,12-,14-/m0/s1
AQGFUGDWQBWVRE-MNXVOIDGSA-N
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO[P](O)(O)=O)C(=O)N1CCC[C@H]1C(=O)NCC(O)=O
C18H32N5O10P
null
null
2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-3-(phosphonooxy)propanoyl]pyrrolidin-2-yl]formamido}acetic acid
null
null
null
InChI=1S/C24H24O/c1-2-7-19(8-3-1)17-25-18-20-9-6-12-23-15-21-10-4-5-11-22(21)16-24(23)14-13-20/h1-8,10-14,23H,9,15-18H2/b12-6-,20-13+,24-14-/t23-/m1/s1
AQGGESHCDUOWOA-AQTXPVGHSA-N
C/1/C=C\[C@@H]\2CC3=CC=CC=C3C/C2=C/C=C1/COCC4=CC=CC=C4
C24H24O
C1C=CC2CC3=CC=CC=C3CC2=CC=C1COCC4=CC=CC=C4
(5aZ,7E,10Z,11aS)-8-(phenylmethoxymethyl)-5,9,11a,12-tetrahydrocycloocta[b]naphthalene
({[(11aS)-5H,9H,11aH,12H-cycloocta[b]naphthalen-8-yl]methoxy}methyl)benzene
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000048","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Tetralin","Benzylether","Monocyclic benzene moiety","Ether","Dialkyl ether...
null
null
InChI=1S/C14H18ClN3O4/c1-14(2,3)17-13(21)22-10-7-5-6-9(8-10)16-12(20)18(4)11(15)19/h5-8H,1-4H3,(H,16,20)(H,17,21)
AQGGKJMAVXSQGK-UHFFFAOYSA-N
CN(C(Cl)=O)C(=O)NC1=CC(OC(=O)NC(C)(C)C)=CC=C1
C14H18ClN3O4
CN(C(Cl)=O)C(=O)NC1=CC(OC(=O)NC(C)(C)C)=CC=C1
null
3-({[(chlorocarbonyl)(methyl)amino]carbonyl}amino)phenyl N-tert-butylcarbamate
null
null
null
InChI=1S/C28H37ClF2N4O4/c1-4-5-7-10-32-27(37)34-15-21(17(2)3)35-22(16-34)25(39-28(38)33-11-8-6-9-12-33)24(26(35)36)23-19(29)13-18(30)14-20(23)31/h13-14,17,21-22H,4-12,15-16H2,1-3H3,(H,32,37)
AQGHKENQDHUDIB-UHFFFAOYSA-N
CCCCCNC(=O)N1CC2N(C(C1)C(C)C)C(=O)C(=C2OC(=O)N1CCCCC1)C1=C(Cl)C=C(F)C=C1F
C28H37ClF2N4O4
null
null
7-(2-chloro-4,6-difluorophenyl)-6-oxo-2-(pentylcarbamoyl)-4-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl piperidine-1-carboxylate
null
null
null
InChI=1S/C14H18N2O8/c1-6-15-16-14(21-6)13-12(24-9(4)19)11(23-8(3)18)10(5-20-13)22-7(2)17/h10-13H,5H2,1-4H3/t10-,11-,12+,13+/m1/s1
AQGJGRIKOYVUOL-NDBYEHHHSA-N
CC(=O)O[C@@H]1CO[C@@H]([C@@H](OC(C)=O)[C@@H]1OC(C)=O)C1=NN=C(C)O1
C14H18N2O8
CC(=O)OC1COC(C(OC(C)=O)C1OC(C)=O)C1=NN=C(C)O1
null
(2S,3S,4R,5R)-4,5-bis(acetyloxy)-2-(5-methyl-1,3,4-oxadiazol-2-yl)oxan-3-yl acetate
null
null
null
InChI=1S/C25H22F3N7O3/c1-34-24(36)35(33-32-34)22-7-3-6-20(17-8-9-17)21(22)15-37-23-13-29-11-19(31-23)12-30-38-14-16-4-2-5-18(10-16)25(26,27)28/h2-7,10-13,17H,8-9,14-15H2,1H3
AQGOGDWJMIEQIW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C=NOCC3=CC(=CC=C3)C(F)(F)F)=CN=C2)C(=CC=C1)C1CC1
C25H22F3N7O3
null
null
1-{3-cyclopropyl-2-[({6-[({[3-(trifluoromethyl)phenyl]methoxy}imino)methyl]pyrazin-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H16N4O4/c1-4-20-12(19)10-9(6(2)17)7-5-8(18)13-14-11(7)16(3)15-10/h7,9H,4-5H2,1-3H3,(H,13,18)/t7-,9+/m1/s1
AQGOWLXWPRTMBW-APPZFPTMSA-N
CCOC(=O)C1=NN(C2=NNC(=O)C[C@@H]2[C@@H]1C(=O)C)C
C12H16N4O4
CCOC(=O)C1=NN(C2=NNC(=O)CC2C1C(=O)C)C
ethyl (4S,4aR)-4-acetyl-1-methyl-6-oxo-4,4a,5,7-tetrahydropyridazino[3,4-c]pyridazine-3-carboxylate
ethyl (4S,4aR)-4-acetyl-1-methyl-6-oxo-1H,4H,4aH,5H,6H,7H-[1,2]diazino[3,4-c]pyridazine-3-carboxylate
{"alternativeParents":["CHEMONTID:0000208","CHEMONTID:0003886","CHEMONTID:0003295","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0001164","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000007","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001115","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/2C16H16O3.C4H10N2/c2*1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12;1-2-6-4-3-5-1/h2*3-11,17H,1-2H3;5-6H,1-4H2/b2*4-3+;
AQGWUJYXCUYRIK-SYWGCQIGSA-N
COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC.COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC.C1NCCNC1
C36H42N2O6
COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC.COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC.C1CNCCN1
bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);piperazine
bis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol); piperazine
null
null
null
InChI=1S/C22H20BrN7O2S2/c1-4-34-20-7-5-6-18(30-22(31)28(2)26-27-30)16(20)13-32-19-9-8-14(10-17(19)23)29-15(11-24)12-25-21(29)33-3/h5-10,12H,4,13H2,1-3H3
AQGZURWOWXARPE-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)N1C(SC)=NC=C1C#N
C22H20BrN7O2S2
null
null
1-(3-bromo-4-{[2-(ethylsulfanyl)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)-2-(methylsulfanyl)-1H-imidazole-5-carbonitrile
null
null
null
InChI=1S/C18H15F6N5OS/c1-3-31-14-13(25-7-29-8-26-28-15(14)29)9(2)27-16(30)10-4-11(17(19,20)21)6-12(5-10)18(22,23)24/h4-9H,3H2,1-2H3,(H,27,30)/t9-/m0/s1
AQHAMHDJNUISEM-VIFPVBQESA-N
CCSC1=C(N=CN2C=NN=C12)[C@H](C)NC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C18H15F6N5OS
CCSC1=C(N=CN2C=NN=C12)C(C)NC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
null
N-[(1S)-1-[8-(ethylsulfanyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
null
null
null
InChI=1S/C37H52O8/c1-6-7-8-9-10-11-12-13-17-20-30(38)43-32-31-29(25-41-35(45-31)27-18-15-14-16-19-27)42-36(40-5)33(32)44-34(39)26-21-23-28(24-22-26)37(2,3)4/h14-16,18-19,21-24,29,31-33,35-36H,6-13,17,20,25H2,1-5H3/t29-,31-,32+,33-,35-,36+/m1/s1
AQHKVOMXCMBQCM-QWPPEWESSA-N
[H][C@@]12CO[C@H](O[C@@]1([H])[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C1=CC=C(C=C1)C(C)(C)C)[C@@H](OC)O2)C1=CC=CC=C1
C37H52O8
null
null
(2R,4aR,6S,7R,8S,8aR)-8-(dodecanoyloxy)-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl 4-tert-butylbenzoate
null
null
null
InChI=1S/C26H22N2O3/c1-16-7-10-18(11-8-16)24(30)27-20-6-4-3-5-19(20)26-14-13-23(29)28(26)21-12-9-17(2)15-22(21)31-25(26)27/h3-12,15,25H,13-14H2,1-2H3
AQHKZRVGSJWMCN-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)N1C2OC3=CC(C)=CC=C3N3C(=O)CCC23C2=CC=CC=C12
C26H22N2O3
null
null
9-methyl-14-(4-methylbenzoyl)-12-oxa-5,14-diazapentacyclo[11.7.0.0¹,⁵.0⁶,¹¹.0¹⁵,²⁰]icosa-6,8,10,15,17,19-hexaen-4-one
null
null
null
InChI=1S/C23H25N3O5/c1-7-26-21(27)18(19(13(2)25-26)31-22(28)30-6)17-16-10-14(12-24)8-9-15(16)11-23(3,4)20(17)29-5/h8-10H,7,11H2,1-6H3
AQHNOBUWNLQOGO-UHFFFAOYSA-N
CCN1N=C(C)C(OC(=O)OC)=C(C1=O)C1=C(OC)C(C)(C)CC2=CC=C(C=C12)C#N
C23H25N3O5
null
null
5-(7-cyano-2-methoxy-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C19H19N5O3S/c1-2-27-14-6-4-13(5-7-14)24-18(26)17-15(8-11-22-17)23-19(24)28-12-16(25)21-10-3-9-20/h4-8,11,22H,2-3,10,12H2,1H3,(H,21,25)
AQHOEFCCWUKCKO-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)N1C(=O)C2=C(C=CN2)N=C1SCC(=O)NCCC#N
C19H19N5O3S
CCOC1=CC=C(C=C1)N2C(=O)C3=C(C=CN3)N=C2SCC(=O)NCCC#N
N-(2-cyanoethyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
N-(2-cyanoethyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000291","CHEMONTID:0003863","CHEMONTID:0000128","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0003260","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000...
{"jp":1,"wo":1}
null
InChI=1S/C8H8ClNO4/c9-5-8(13)14-4-3-10-6(11)1-2-7(10)12/h1-2H,3-5H2
AQHQHSZYIYZRID-UHFFFAOYSA-N
ClCC(=O)OCCN1C(=O)C=CC1=O
C8H8ClNO4
null
null
2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl 2-chloroacetate
null
null
null
InChI=1S/C35H38ClNO3S/c1-4-25(34(38)39)23-41-33(19-15-26-9-5-6-10-29(26)22-35(2,3)40)28-11-7-8-24(20-28)12-17-31-18-14-27-13-16-30(36)21-32(27)37-31/h5-14,16-18,20-21,25,33,40H,4,15,19,22-23H2,1-3H3,(H,38,39)/t25-,33+/m1/s1
AQHSFESOGWNTOI-HPMVVLTCSA-N
CC[C@H](CS[C@@H](CCC1=CC=CC=C1CC(C)(C)O)C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)C(=O)O
C35H38ClNO3S
CCC(CSC(CCC1=CC=CC=C1CC(C)(C)O)C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)C(=O)O
(2S)-2-[[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxy-2-methylpropyl)phenyl]propyl]sulfanylmethyl]butanoic acid
(2S)-2-({[(1S)-1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxy-2-methylpropyl)phenyl]propyl]sulfanyl}methyl)butanoic acid
{"alternativeParents":["CHEMONTID:0004008","CHEMONTID:0002811","CHEMONTID:0000037","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001670","CHEMONTID:0001137","CHEMONTID:0003862","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003260","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:000394...
null
null
InChI=1S/3C22H23N2OSi.Ir/c3*1-14(2)15-9-10-23-19(11-15)17-8-6-7-16-18-13-24-21(26(3,4)5)12-20(18)25-22(16)17;/h3*6-7,9-14H,1-5H3;/q3*-1;+3
AQHTULBCMDRIEG-UHFFFAOYSA-N
CC(C)C1=CC=[N]2C(=C1)C1=C3OC4=CC(=NC=C4C3=CC=[C-]1[Ir+3]2123[C-]4=CC=C5C(OC6=CC(=NC=C56)[Si](C)(C)C)=C4C4=CC(=CC=[N]14)C(C)C)[Si](C)(C)C.CC(C)C1=CC=[N]2C(=C1)C1=C2OC4=CC(=NC=C4C2=CC=[C-]31)[Si](C)(C)C
C66H69IrN6O3Si3
null
null
null
null
null
null
InChI=1S/C23H15ClF2N4O3S/c1-11-2-7-14(18(24)17(11)16-8-9-27-30-16)19-20(26)34-23(28-19)29-21(31)13-5-3-12(4-6-13)10-15(25)22(32)33/h2-10H,1H3,(H,27,30)(H,32,33)(H,28,29,31)
AQHTZWHWNKFPEY-UHFFFAOYSA-N
CC1=C(C2=NNC=C2)C(Cl)=C(C=C1)C1=C(F)SC(NC(=O)C2=CC=C(C=C(F)C(O)=O)C=C2)=N1
C23H15ClF2N4O3S
null
null
3-[4-({4-[2-chloro-4-methyl-3-(1H-pyrazol-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl}carbamoyl)phenyl]-2-fluoroprop-2-enoic acid
null
null
null
InChI=1S/C23H25F3N8O3/c1-6-16-20(37-23(24,25)26)17(7-2)33(29-16)19-11-27-21(28-14(19)4)36-12-15-13(3)9-8-10-18(15)34-22(35)32(5)30-31-34/h8-11H,6-7,12H2,1-5H3
AQHVLKYJBGRQTM-UHFFFAOYSA-N
CCC1=NN(C(CC)=C1OC(F)(F)F)C1=CN=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)N=C1C
C23H25F3N8O3
CCC1=NN(C(CC)=C1OC(F)(F)F)C1=CN=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)N=C1C
null
1-{2-[({5-[3,5-diethyl-4-(trifluoromethoxy)-1H-pyrazol-1-yl]-4-methylpyrimidin-2-yl}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H21F4N5O4/c1-4-30(8-7-21(23,24)25)29(2)20(12-26)9-14-16(6-5-15(22)17(14)18(31)34-20)33-19-27-10-13(32-3)11-28-19/h5-6,10-11H,4,7-9H2,1-3H3
AQHXCUAVVZCCOT-UHFFFAOYSA-N
CCN(CCC(F)(F)F)N(C)C1(CC2=C(OC3=NC=C(OC)C=N3)C=CC(F)=C2C(=O)O1)C#N
C21H21F4N5O4
CCN(CCC(F)(F)F)N(C)C1(CC2=C(OC3=NC=C(OC)C=N3)C=CC(F)=C2C(=O)O1)C#N
null
3-[2-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)hydrazin-1-yl]-8-fluoro-5-[(5-methoxypyrimidin-2-yl)oxy]-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carbonitrile
null
null
null
InChI=1S/C26H29FN2O8S3/c1-4-36-14-15-38(31)25-20(16-39(3,32)33)19(12-13-21(25)27)24(30)22-23(17-10-11-17)28-29(2)26(22)37-40(34,35)18-8-6-5-7-9-18/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3
AQIGDEDZKSZFAX-UHFFFAOYSA-N
CCOCC[S](=O)C1=C(F)C=CC(C(=O)C2=C(O[S](=O)(=O)C3=CC=CC=C3)N(C)N=C2C2CC2)=C1C[S](C)(=O)=O
C26H29FN2O8S3
CCOCCS(=O)C1=C(F)C=CC(C(=O)C2=C(OS(=O)(=O)C3=CC=CC=C3)N(C)N=C2C2CC2)=C1CS(C)(=O)=O
null
3-cyclopropyl-4-[3-(2-ethoxyethanesulfinyl)-4-fluoro-2-(methanesulfonylmethyl)benzoyl]-1-methyl-1H-pyrazol-5-yl benzenesulfonate
null
null
null
InChI=1S/C47H31N3/c1-2-13-32(14-3-1)33-15-12-16-34(29-33)42-28-25-35(31-48-42)37-27-26-36(49-43-21-8-4-17-38(43)39-18-5-9-22-44(39)49)30-47(37)50-45-23-10-6-19-40(45)41-20-7-11-24-46(41)50/h1-31H/i4D,5D,8D,9D,17D,18D,21D,22D
AQIHCZKWVMINHS-CHGIIAJASA-N
[2H]C1=C([2H])C([2H])=C2C(=C1[2H])N(C1=C([2H])C([2H])=C([2H])C([2H])=C21)C1=CC(N2C3=CC=CC=C3C3=CC=CC=C23)=C(C=C1)C1=CN=C(C=C1)C1=CC(=CC=C1)C1=CC=CC=C1
C47H31N3
[2H]C1=C([2H])C([2H])=C2C(=C1[2H])N(C1=C([2H])C([2H])=C([2H])C([2H])=C21)C1=CC(N2C3=CC=CC=C3C3=CC=CC=C23)=C(C=C1)C1=CN=C(C=C1)C1=CC(=CC=C1)C1=CC=CC=C1
null
9-[4-(6-{[1,1'-biphenyl]-3-yl}pyridin-3-yl)-3-(9H-carbazol-9-yl)phenyl](²H₈)-9H-carbazole
null
null
null
InChI=1S/C28H28N4O7S/c1-36-28(33)26-20(14-25(40-26)32(34)35)17-39-27-23(16-29)22(18-6-10-37-11-7-18)15-24(30-27)19-2-4-21(5-3-19)31-8-12-38-13-9-31/h2-5,14-15,18H,6-13,17H2,1H3
AQIOSMLWOYTHEF-UHFFFAOYSA-N
COC(=O)C1=C(COC2=C(C#N)C(=CC(=N2)C2=CC=C(C=C2)N2CCOCC2)C2CCOCC2)C=C(S1)[N](=O)=O
C28H28N4O7S
COC(=O)C1=C(COC2=C(C#N)C(=CC(=N2)C2=CC=C(C=C2)N2CCOCC2)C2CCOCC2)C=C(S1)N(=O)=O
methyl 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(oxan-4-yl)pyridin-2-yl]oxymethyl]-5-nitrothiophene-2-carboxylate
methyl 3-[({3-cyano-6-[4-(morpholin-4-yl)phenyl]-4-(oxan-4-yl)pyridin-2-yl}oxy)methyl]-5-nitrothiophene-2-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0004337","CHEMONTID:0002017","CHEMONTID:0003482","CHEMONTID:0003972","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0004612","CHEMONTID:0000128","CHEMONTID:0002012","CHEMONTID:0004144","CHEMONTID:0003416","CHEMONTID:0000347","CHEMONTID:000...
{"us":1}
null
InChI=1S/C34H35ClF2N6O3/c1-17-7-20(17)26-21(8-19(44)9-23(26)35)27-22(12-38)31-28-30(29(27)37)39-33(40-32(28)42(3)25-15-45-14-24(25)41(31)2)46-16-34-5-4-6-43(34)13-18(10-34)11-36/h8-9,11,17,20,24-25,44H,4-7,10,13-16H2,1-3H3/b18-11-/t17?,20?,24-,25+,34-/m0/s1
AQIUEPJWCNGKPX-DCSCYPKISA-N
[H][C@@]12COC[C@]1([H])N(C)C1=C3C(=NC(OC[C@@]45CCCN4C\C(C5)=C/F)=NC3=C(F)C(C3=C(C4CC4C)C(Cl)=CC(O)=C3)=C1C#N)N2C
C34H35ClF2N6O3
null
null
(3R,7S)-11-{[(2Z,7aS)-2-(fluoromethylidene)-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-15-[3-chloro-5-hydroxy-2-(2-methylcyclopropyl)phenyl]-14-fluoro-2,8-dimethyl-5-oxa-2,8,10,12-tetraazatetracyclo[7.7.1.0³,⁷.0¹³,¹⁷]heptadeca-1(17),9,11,13,15-pentaene-16-carbonitrile
null
null
null
InChI=1S/C23H15Cl3FN3O2/c24-17-8-7-13(11-28-17)12-30-18-6-1-2-9-29(18)21(31)19(22(30)32)15-5-3-4-14(20(15)27)16-10-23(16,25)26/h1-9,11,16H,10,12H2
AQIUOMAJJWSIPT-UHFFFAOYSA-N
FC1=C(C=CC=C1C1CC1(Cl)Cl)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=C(Cl)C=C2)C1=O
C23H15Cl3FN3O2
null
null
1-[(6-chloropyridin-3-yl)methyl]-3-[3-(2,2-dichlorocyclopropyl)-2-fluorophenyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C18H17NO2S/c1-3-4-5-8-16-9-6-7-10-18(16)19-22(20,21)17-13-11-15(2)12-14-17/h3-4,6-7,9-14,19H,1-2H3/b4-3-
AQIZMODTMWWEMI-ARJAWSKDSA-N
C\C=C/C#CC1=C(N[S](=O)(=O)C2=CC=C(C)C=C2)C=CC=C1
C18H17NO2S
CC=CC#CC1=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=CC=C1
null
4-methyl-N-{2-[(3Z)-pent-3-en-1-yn-1-yl]phenyl}benzene-1-sulfonamide
null
null
null
InChI=1S/C21H20F3N7O5S/c1-12-8-18(26-30(12)13-9-17(19(35-4)25-10-13)37(33)21(22,23)24)36-11-14-15(6-5-7-16(14)34-3)31-20(32)29(2)27-28-31/h5-10H,11H2,1-4H3
AQJDMBZGRLBKKB-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C(C)=C1)C1=CN=C(OC)C(=C1)[S](=O)C(F)(F)F
C21H20F3N7O5S
null
null
1-[3-methoxy-2-({[1-(6-methoxy-5-trifluoromethanesulfinylpyridin-3-yl)-5-methyl-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H21ClO2/c1-3-5-6-12(4-2)11-18-14-9-7-13(8-10-14)15(16)17/h7-10,12H,3-6,11H2,1-2H3
AQJKQNLSRDIXKG-UHFFFAOYSA-N
CCCCC(CC)COC1=CC=C(C=C1)C(=O)Cl
C15H21ClO2
CCCCC(CC)COC1=CC=C(C=C1)C(=O)Cl
4-(2-ethylhexoxy)benzoyl chloride
4-[(2-ethylhexyl)oxy]benzoyl chloride
null
{"us":1}
null
InChI=1S/C22H32O3/c1-15(2)21-19-10-9-18(14-25-17(4)23)8-6-7-16(3)11-12-22(19,5)13-20(21)24/h8,11,19H,6-7,9-10,12-14H2,1-5H3/b16-11+,18-8-/t19-,22-/m1/s1
AQJLUAJLUFUSSS-NYIHGLGNSA-N
C/C/1=C\C[C@@]2(CC(=O)C(=C(C)C)[C@H]2CC/C(=C/CC1)/COC(=O)C)C
C22H32O3
CC(=O)OC/C1=C\CC/C(C)=C/C[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC1
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
[(3aS,12aR)-10,12a-dimethyl-2-oxo-3-(propan-2-ylidene)-1H,2H,3H,3aH,4H,5H,8H,9H,12H,12aH-cyclopenta[11]annulen-6-yl]methyl acetate
null
null
null
InChI=1S/C29H28F3N7O4S/c1-6-44(42,43)28-25(22-11-12-24(38(17(2)3)27(22)41)37-16-21(15-33-37)29(30,31)32)35-23-13-20(14-34-39(23)28)18-7-9-19(10-8-18)26(40)36(4)5/h7-17H,6H2,1-5H3
AQJQZZJOCLTJLR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)C1=CC=C(C=C1)C(=O)N(C)C)C1=CC=C(N2C=C(C=N2)C(F)(F)F)N(C(C)C)C1=O
C29H28F3N7O4S
null
null
4-[3-(ethanesulfonyl)-2-[2-oxo-1-(propan-2-yl)-6-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2-dihydropyridin-3-yl]imidazo[1,2-b]pyridazin-7-yl]-N,N-dimethylbenzamide
null
null
null
InChI=1S/C20H21F3N8O5/c1-5-34-18(27-26-17(33-4)14-9-25-16(10-24-14)36-20(21,22)23)35-11-13-12(2)7-6-8-15(13)31-19(32)30(3)28-29-31/h6-10H,5,11H2,1-4H3
AQJVMAADPMFNES-UHFFFAOYSA-N
CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC)C1=NC=C(OC(F)(F)F)N=C1
C20H21F3N8O5
null
null
methyl N-[ethoxy({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy})methylidene]-5-(trifluoromethoxy)pyrazine-2-carbohydrazonate
null
null
null
InChI=1S/C19H13F5N2O4/c1-29-18(28)13-8-26-7-12(17(13)22)11(6-25)10(5-16(27)30-19(23)24)9-2-3-14(20)15(21)4-9/h2-4,7-8,10-11,19H,5H2,1H3/t10-,11-/m0/s1
AQJXSDIIIULYOB-QWRGUYRKSA-N
COC(=O)C1=C(F)C(=CN=C1)[C@@H](C#N)[C@@H](CC(=O)OC(F)F)C1=CC(F)=C(F)C=C1
C19H13F5N2O4
null
null
methyl 5-[(1S,2R)-1-cyano-4-(difluoromethoxy)-2-(3,4-difluorophenyl)-4-oxobutyl]-4-fluoropyridine-3-carboxylate
null
null
null
InChI=1S/C20H22F3N7O2S3/c1-5-33-17-13(10-32-26-17)16(20(21,22)23)24-25-18(34-6-2)35-11-14-12(3)8-7-9-15(14)30-19(31)29(4)27-28-30/h7-10H,5-6,11H2,1-4H3
AQJYMLYUBDSNCW-UHFFFAOYSA-N
CCSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1=CON=C1SCC)C(F)(F)F
C20H22F3N7O2S3
CCSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1=CON=C1SCC)C(F)(F)F
null
1-[2-({[(ethylsulfanyl)(2-{1-[3-(ethylsulfanyl)-1,2-oxazol-4-yl]-2,2,2-trifluoroethylidene}hydrazin-1-ylidene)methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H33F6NS2/c1-5-19(2)9-6-7-10-21(4)37-26(35-23-12-8-11-22(18-23)27(29,30)31)15-16-36-25-14-13-20(3)17-24(25)28(32,33)34/h8,11-19,21H,5-7,9-10H2,1-4H3/b16-15+,35-26?
AQKGZNOVNBKDKP-DJNXXXRXSA-N
CCC(C)CCCCC(C)SC(\C=C\SC1=C(C=C(C)C=C1)C(F)(F)F)=NC1=CC(=CC=C1)C(F)(F)F
C28H33F6NS2
null
null
(2E)-3-{[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl}-1-[(7-methylnonan-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C55H34N4/c56-35-37-23-27-41(28-24-37)58(39-13-3-1-4-14-39)43-31-32-48-51(33-43)55(49-21-11-9-17-44(49)45-18-10-12-22-50(45)55)52-34-53(46-19-7-8-20-47(46)54(48)52)59(40-15-5-2-6-16-40)42-29-25-38(36-57)26-30-42/h1-34H
AQKHWNIKUXHODW-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C2C(=C1)C1(C3=CC=CC=C3C3=CC=CC=C13)C1=CC(N(C3=CC=CC=C3)C3=CC=C(C=C3)C#N)=C3C=CC=CC3=C21
C55H34N4
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C#N)C3=CC4=C(C=C3)C5=C(C46C7=CC=CC=C7C8=CC=CC=C68)C=C(C9=CC=CC=C95)N(C1=CC=CC=C1)C1=CC=C(C=C1)C#N
4-(N-[5-(N-(4-cyanophenyl)anilino)spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl]anilino)benzonitrile
4-({5-[(4-cyanophenyl)(phenyl)amino]spiro[benzo[c]fluorene-7,9'-fluoren]-9-yl}(phenyl)amino)benzonitrile
null
{"wo":1}
null
InChI=1S/C19H19F3N6O5S/c1-3-23-34(30,31)14-4-5-15(26-7-6-12(11-26)32-2)24-17(14)27-8-9-28-13(18(27)29)10-16(25-28)33-19(20,21)22/h4-7,10-11,23H,3,8-9H2,1-2H3
AQKHXOSOUMQYCI-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C(C=C1)N1C=CC(OC)=C1)N1CCN2N=C(OC(F)(F)F)C=C2C1=O
C19H19F3N6O5S
null
null
N-ethyl-6-(3-methoxy-1H-pyrrol-1-yl)-2-[4-oxo-2-(trifluoromethoxy)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C18H13BrClF3N2O2/c19-14-5-10(1-2-15(14)21)13(8-24)12(7-18(26)27-9-17(22)23)11-3-4-25-16(20)6-11/h1-6,12-13,17H,7,9H2/t12-,13-/m1/s1
AQKJQVMSPJQBIE-CHWSQXEVSA-N
FC(F)COC(=O)C[C@@H]([C@H](C#N)C1=CC(Br)=C(F)C=C1)C1=CC=NC(Cl)=C1
C18H13BrClF3N2O2
null
null
2,2-difluoroethyl (3S,4S)-4-(3-bromo-4-fluorophenyl)-3-(2-chloropyridin-4-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C19H22N2O4/c1-13(16-7-3-4-8-17(16)23)21-12-15(22)11-20-10-14-6-5-9-18(25-2)19(14)24/h3-10,15,22-24H,11-12H2,1-2H3
AQKKTSLFTNOBAU-UHFFFAOYSA-N
COC1=CC=CC(C=NCC(O)CN=C(C)C2=C(O)C=CC=C2)=C1O
C19H22N2O4
null
null
2-{[(2-hydroxy-3-{[1-(2-hydroxyphenyl)ethylidene]amino}propyl)imino]methyl}-6-methoxyphenol
null
null
null
InChI=1S/C12H12F3NO2/c1-8(7-11(17)18-2)16-10-6-4-3-5-9(10)12(13,14)15/h3-7,16H,1-2H3/b8-7-
AQKKUUJQLUEBNR-FPLPWBNLSA-N
COC(=O)\C=C(\C)NC1=C(C=CC=C1)C(F)(F)F
C12H12F3NO2
null
null
methyl (2Z)-3-{[2-(trifluoromethyl)phenyl]amino}but-2-enoate
null
null
null
InChI=1S/C15H19N3.2C4H4O4/c16-12-5-3-8-18-9-7-11-10-4-1-2-6-13(10)17-14(11)15(12)18;2*5-3(6)1-2-4(7)8/h1-2,4,6,12,15,17H,3,5,7-9,16H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t12-,15-;;/m0../s1
AQKKXSWVWIEKII-UKAYATRISA-N
[H][C@@]12[C@@H](N)CCCN1CCC1=C2NC2=CC=CC=C12.OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O
C23H27N3O8
null
null
(1S,12bS)-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-1-amine; bis((2E)-but-2-enedioic acid)
null
null
null
InChI=1S/C24H31ClN2O2S/c1-18(2)30(29)17-24(20-6-4-3-5-7-20)12-14-27(15-13-24)23(28)22(26)16-19-8-10-21(25)11-9-19/h3-11,18,22H,12-17,26H2,1-2H3/t22-,30?/m1/s1
AQKRAZBLWOVKOX-VWRCBCJMSA-N
CC(C)[S](=O)CC1(CCN(CC1)C(=O)[C@H](N)CC1=CC=C(Cl)C=C1)C1=CC=CC=C1
C24H31ClN2O2S
CC(C)S(=O)CC1(CCN(CC1)C(=O)C(N)CC1=CC=C(Cl)C=C1)C1=CC=CC=C1
null
(2R)-2-amino-3-(4-chlorophenyl)-1-{4-phenyl-4-[(propane-2-sulfinyl)methyl]piperidin-1-yl}propan-1-one
null
null
null
InChI=1S/C32H39N3O8Si/c1-44(2,3)22-13-23-7-9-24(10-8-23)43-21-20-42-19-18-41-17-16-40-15-14-33-26-6-4-5-25-29(26)32(39)35(31(25)38)27-11-12-28(36)34-30(27)37/h4-10,27,33H,11-12,14-21H2,1-3H3,(H,34,36,37)
AQKVVXHWLAILJK-UHFFFAOYSA-N
C[Si](C)(C)C#CC1=CC=C(OCCOCCOCCOCCNC2=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=CC=C2)C=C1
C32H39N3O8Si
C[Si](C)(C)C#CC1=CC=C(OCCOCCOCCOCCNC2=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=CC=C2)C=C1
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-(2-trimethylsilylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
2-(2,6-dioxopiperidin-3-yl)-4-(12-{4-[2-(trimethylsilyl)ethynyl]phenoxy}-4,7,10-trioxa-1-azadodecan-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C8H14O2/c1-4-6-10-7-8(3,9)5-2/h4-5,9H,1-2,6-7H2,3H3
AQKVWHGCHADTJE-UHFFFAOYSA-N
CC(O)(COCC=C)C=C
C8H14O2
CC(COCC=C)(C=C)O
2-methyl-1-prop-2-enoxybut-3-en-2-ol
2-methyl-1-(prop-2-en-1-yloxy)but-3-en-2-ol
{"alternativeparents":["CHEMONTID:0001167","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0001670","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000129","substituents":["Tertiary alcohol","Ether","Dialkyl ether"...
{"us":1}
null
InChI=1S/C42H26F2S/c43-37-18-13-29(14-19-37)27-5-9-31(10-6-27)34-23-35(32-11-7-28(8-12-32)30-15-20-38(44)21-16-30)25-36(24-34)33-17-22-40-39-3-1-2-4-41(39)45-42(40)26-33/h1-26H
AQKYKWAXMTYUHX-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=CC=C(F)C=C1)C1=CC=C2C(SC3=CC=CC=C23)=C1
C42H26F2S
null
null
5-(5-{4'-fluoro-[1,1'-biphenyl]-4-yl}-4'-(4-fluorophenyl)-[1,1'-biphenyl]-3-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C15H11N3OS/c19-15(12-3-1-7-16-9-12)18-14-6-5-11(10-17-14)13-4-2-8-20-13/h1-10H,(H,17,18,19)
AQKZEZKTRMDHGB-UHFFFAOYSA-N
O=C(NC1=NC=C(C=C1)C1=CC=CS1)C1=CN=CC=C1
C15H11N3OS
C1=CC(=CN=C1)C(=O)NC2=NC=C(C=C2)C3=CC=CS3
N-(5-thiophen-2-ylpyridin-2-yl)pyridine-3-carboxamide
N-[5-(thiophen-2-yl)pyridin-2-yl]pyridine-3-carboxamide
null
null
null
InChI=1S/C46H86N16O11/c1-24(2)21-31(39(67)56-28(13-8-9-17-47)37(65)55-29(14-10-18-53-45(49)50)38(66)57-30(44(72)73)15-11-19-54-46(51)52)58-41(69)35(26(5)6)61-40(68)33-16-12-20-62(33)43(71)32(22-25(3)4)59-42(70)36(27(7)63)60-34(64)23-48/h24-33,35-36,63H,8-23,47-48H2,1-7H3,(H,55,65)(H,56,67)(H,57,66)(H,58,69)(H,59,70)(H,...
AQKZRLNIYVPEGT-HXVZCHONSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C46H86N16O11
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-(2-aminoacetamido)-3-hydroxybutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-4-methylpentanamido]hexanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C13H10F5N3O3S/c1-6-4-7(10-19-11(24-20-10)13(16,17)18)2-3-8(6)25-12(22)21-23-5-9(14)15/h2-4,9H,5H2,1H3,(H,21,22)
AQLGEYZVKFIBSN-UHFFFAOYSA-N
CC1=C(SC(=O)NOCC(F)F)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
C13H10F5N3O3S
null
null
N-(2,2-difluoroethoxy)-1-({2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}sulfanyl)formamide
null
null
null
InChI=1S/C21H20F3NO5/c1-3-30-19(27)20(28,21(22,23)24)16(18(26)29-2)17(14-10-6-4-7-11-14)25-15-12-8-5-9-13-15/h4-13,25,28H,3H2,1-2H3
AQLLZMNROHJRGG-UHFFFAOYSA-N
CCOC(=O)C(O)(C(C(=O)OC)=C(NC1=CC=CC=C1)C1=CC=CC=C1)C(F)(F)F
C21H20F3NO5
null
null
1-ethyl 4-methyl 2-hydroxy-3-[phenyl(phenylamino)methylidene]-2-(trifluoromethyl)butanedioate
null
null
null
InChI=1S/C29H17N3O2.Cs/c33-23-7-2-8-24-26(23)29-25(34-24)15-21(16-31-29)19-4-1-5-20(14-19)22-12-11-18-10-9-17-6-3-13-30-27(17)28(18)32-22;/h1-16,33H;/q;+1/p-1
AQLMVNOOBRQJAF-UHFFFAOYSA-M
O1C2=CC=CC3=C2C2=[N]([Cs+][O-]3)C=C(C=C12)C1=CC(=CC=C1)C1=NC2=C3N=CC=CC3=CC=C2C=C1
C29H16CsN3O2
null
null
3-[3-(1,10-phenanthrolin-2-yl)phenyl]-7λ³,15-dioxa-5λ⁵-aza-6-caesatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5(14),8(13),9,11-hexaen-6-ylium-7-id-5-yl
null
null
null
InChI=1S/C31H30F2N2O4/c1-38-29-26-23(16-22(17-34)35-29)39-31(21-14-12-20(13-15-21)28(32)33)25(19-10-6-3-7-11-19)24(27(36)30(26,31)37)18-8-4-2-5-9-18/h3,6-7,10-16,18,24-25,27-28,36-37H,2,4-5,8-9H2,1H3/t24-,25-,27-,30+,31+/m1/s1
AQLOGOJRDFGSMN-HYVTXNBCSA-N
COC1=C2C(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C2CCCCC2)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=CC(=N1)C#N
C31H30F2N2O4
null
null
(2S,3R,4R,5S,6R)-4-cyclohexyl-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-10-carbonitrile
null
null
null
InChI=1S/C17H15N3O/c1-3-15-6-4-5-7-16(15)12-21-19-11-17-9-14(10-18)8-13(2)20-17/h3-9,11H,1,12H2,2H3
AQLSXHZKSALYEU-UHFFFAOYSA-N
CC1=NC(C=NOCC2=C(C=C)C=CC=C2)=CC(=C1)C#N
C17H15N3O
CC1=NC(C=NOCC2=C(C=C)C=CC=C2)=CC(=C1)C#N
null
2-({[(2-ethenylphenyl)methoxy]imino}methyl)-6-methylpyridine-4-carbonitrile
null
null
null
InChI=1S/C18H17NO3/c1-11-16(12-7-5-4-6-8-12)18(21)19(2)14-9-13(22-3)10-15(20)17(11)14/h4-10,20H,1-3H3
AQLWKJCOWHJLQE-UHFFFAOYSA-N
COC1=CC(O)=C2C(C)=C(C(=O)N(C)C2=C1)C1=CC=CC=C1
C18H17NO3
CC1=C(C(=O)N(C2=CC(=CC(=C12)O)OC)C)C3=CC=CC=C3
5-hydroxy-7-methoxy-1,4-dimethyl-3-phenylquinolin-2-one
5-hydroxy-7-methoxy-1,4-dimethyl-3-phenyl-1,2-dihydroquinolin-2-one
null
{"jp":1,"us":1}
null
InChI=1S/C41H23N5/c1-2-12-25(13-3-1)37-30-17-10-22-42-40(30)44-41(43-37)45-33-19-9-7-16-28(33)35-34(45)23-31-27-15-6-8-18-32(27)46-38-26-14-5-4-11-24(26)20-21-29(38)36(35)39(31)46/h1-23H
AQLWRWPSWXVFGJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C3C=CC=NC3=NC(=N2)N4C5=CC=CC=C5C6=C4C=C7C8=CC=CC=C8N9C7=C6C1=C9C2=CC=CC=C2C=C1
C41H23N5
C1=CC=C(C=C1)C2=C3C=CC=NC3=NC(=N2)N4C5=CC=CC=C5C6=C4C=C7C8=CC=CC=C8N9C7=C6C1=C9C2=CC=CC=C2C=C1
9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
9-{4-phenylpyrido[2,3-d]pyrimidin-2-yl}-9,19-diazaoctacyclo[17.10.1.0²,¹⁰.0³,⁸.0¹²,³⁰.0¹³,¹⁸.0²⁰,²⁹.0²¹,²⁶]triaconta-1,3,5,7,10,12(30),13,15,17,20,22,24,26,28-tetradecaene
null
null
null
InChI=1S/C25H26ClN4O4.ClH/c1-3-22(31)34-23(24(32)33-2)29-17-28-30(18-29)16-25(15-27,20-7-5-4-6-8-20)14-13-19-9-11-21(26)12-10-19;/h4-12,17-18,23H,3,13-14,16H2,1-2H3;1H/q+1;/p-1
AQLYEANVLWLQTH-UHFFFAOYSA-M
[Cl-].CCC(=O)OC(C(=O)OC)[N+]1=CN(CC(CCC2=CC=C(Cl)C=C2)(C#N)C2=CC=CC=C2)N=C1
C25H26Cl2N4O4
null
null
1-{2-[2-(4-chlorophenyl)ethyl]-2-cyano-2-phenylethyl}-4-[2-methoxy-2-oxo-1-(propanoyloxy)ethyl]-1H-1,2,4-triazol-4-ium chloride
null
null
null
InChI=1S/C25H33N3O2/c1-30-9-3-8-26-23-7-6-20-21(27-23)4-2-5-22(20)28-24(29)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h2,4-7,17-19H,3,8-16H2,1H3,(H,26,27)(H,28,29)
AQMAXXKSENMBBM-UHFFFAOYSA-N
COCCCNC1=NC2=C(C=C1)C(NC(=O)CC13CC4CC(CC(C4)C1)C3)=CC=C2
C25H33N3O2
COCCCNC1=NC2=C(C=C1)C(NC(=O)CC13CC4CC(CC(C4)C1)C3)=CC=C2
2-(1-adamantyl)-N-[2-(3-methoxypropylamino)quinolin-5-yl]acetamide
2-(adamantan-1-yl)-N-{2-[(3-methoxypropyl)amino]quinolin-5-yl}acetamide
null
{"ep":1,"jp":1,"us":2}
null
InChI=1S/C11H12O5S/c1-9-3-5-10(6-4-9)17(13,14)16-8-7-11(12)15-2/h3-8H,1-2H3/b8-7+
AQMBUXAHEHHKQS-BQYQJAHWSA-N
COC(=O)\C=C\O[S](=O)(=O)C1=CC=C(C)C=C1
C11H12O5S
null
null
methyl (2E)-3-[(4-methylbenzenesulfonyl)oxy]prop-2-enoate
null
null
null
InChI=1S/C18H16N4O2S/c1-11-7-3-5-9-13(11)21-16(19)15(20-24)17(23)22(18(21)25)14-10-6-4-8-12(14)2/h3-10H,19H2,1-2H3
AQMFNTYZUVIMPQ-UHFFFAOYSA-N
CC1=C(C=CC=C1)N1C(N)=C(N=O)C(=O)N(C1=S)C1=C(C)C=CC=C1
C18H16N4O2S
CC1=C(C=CC=C1)N1C(N)=C(N=O)C(=O)N(C1=S)C1=C(C)C=CC=C1
null
6-amino-1,3-bis(2-methylphenyl)-5-nitroso-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
null
null
null
InChI=1S/C19H25N5O2/c1-6-9-21-17(25)13-8-10-20-16(11-13)22-18(26)14-12-24(19(3,4)5)23-15(14)7-2/h1,8,10-11,14H,7,9,12H2,2-5H3,(H,21,25)(H,20,22,26)
AQMFYDGBJVNZEW-UHFFFAOYSA-N
CCC1=NN(CC1C(=O)NC1=CC(=CC=N1)C(=O)NCC#C)C(C)(C)C
C19H25N5O2
null
null
2-(1-tert-butyl-3-ethyl-4,5-dihydro-1H-pyrazole-4-amido)-N-(prop-2-yn-1-yl)pyridine-4-carboxamide
null
null
null
InChI=1S/C20H26N2S/c1-5-15-11-21-19(13(15)3)9-17-7-8-18(23-17)10-20-14(4)16(6-2)12-22-20/h7-8,11-12,21-22H,5-6,9-10H2,1-4H3
AQMHNZBVAVHHCB-UHFFFAOYSA-N
CCC1=CNC(=C1C)CC2=CC=C(S2)CC3=C(C(=CN3)CC)C
C20H26N2S
CCC1=CNC(=C1C)CC2=CC=C(S2)CC3=C(C(=CN3)CC)C
4-ethyl-2-[[5-[(4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]thiophen-2-yl]methyl]-3-methyl-1H-pyrrole
4-ethyl-2-({5-[(4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]thiophen-2-yl}methyl)-3-methyl-1H-pyrrole
{"alternativeParents":["CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003481","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0003481","substituents":["2...
null
null
InChI=1S/C15H20BrNO3S/c1-2-15(18)17(13-6-4-3-5-7-13)21(19,20)14-10-8-12(16)9-11-14/h8-11,13H,2-7H2,1H3
AQMOAXZDKMBIPR-UHFFFAOYSA-N
CCC(=O)N(C1CCCCC1)S(=O)(=O)C2=CC=C(C=C2)Br
C15H20BrNO3S
CCC(=O)N(C1CCCCC1)S(=O)(=O)C2=CC=C(C=C2)Br
N-(4-bromophenyl)sulfonyl-N-cyclohexylpropanamide
N-(4-bromobenzenesulfonyl)-N-cyclohexylpropanamide
null
{"de":1,"ep":1,"us":1}
null
InChI=1S/C141H218N36O41/c1-19-73(10)111(136(215)156-76(13)118(197)163-97(60-82-62-150-85-38-27-26-37-84(82)85)126(205)165-93(56-70(4)5)127(206)174-109(71(6)7)134(213)162-87(39-28-30-52-142)119(198)151-63-103(185)157-86(115(146)194)41-32-54-149-140(147)148)176-128(207)95(57-79-33-22-20-23-34-79)166-123(202)91(48-51-107(...
AQMODEHESZQLEF-YVOGTQEDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)...
C141H218N36O41
null
null
(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}...
null
null
null
InChI=1S/C18H14FN3O/c1-2-3-4-17(23)22-16-10-12(5-6-15(16)19)14-9-13-7-8-20-18(13)21-11-14/h5-11H,2H2,1H3,(H,20,21)(H,22,23)
AQMRYTCSVWYPPS-UHFFFAOYSA-N
CCC#CC(=O)NC1=C(F)C=CC(=C1)C1=CN=C2NC=CC2=C1
C18H14FN3O
CCC#CC(=O)Nc1cc(-c2cnc3[nH]ccc3c2)ccc1F
N-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide
N-(2-fluoro-5-{1H-pyrrolo[2,3-b]pyridin-5-yl}phenyl)pent-2-ynamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"us":3}
null