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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/C23H20F2N2O2/c1-23(7-8-23)22(28)29-9-6-20(16-4-2-15(13-26)3-5-16)21(14-27)17-10-18(24)12-19(25)11-17/h2-5,10-12,20-21H,6-9H2,1H3/t20-,21+/m1/s1
AFOMQDZYXGULBD-VJOGAFQXSA-N
CC1(CC1)C(=O)OCC[C@@H]([C@@H](C#N)C1=CC(F)=CC(F)=C1)C1=CC=C(C=C1)C#N
C23H20F2N2O2
null
null
(3S,4R)-4-cyano-3-(4-cyanophenyl)-4-(3,5-difluorophenyl)butyl 1-methylcyclopropane-1-carboxylate
null
null
null
InChI=1S/C20H16F3N3O4/c1-12-10-25-18(26-11-12)29-15-6-4-5-13-14(9-24)17(27)30-19(28,16(13)15)7-2-3-8-20(21,22)23/h3-6,8,10-11,14,28H,2,7H2,1H3
AFONKUDZPAEBQB-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(=CC=C2)C(C#N)C(=O)OC3(O)CCC=CC(F)(F)F)N=C1
C20H16F3N3O4
null
null
1-hydroxy-8-[(5-methylpyrimidin-2-yl)oxy]-3-oxo-1-(5,5,5-trifluoropent-3-en-1-yl)-3,4-dihydro-1H-2-benzopyran-4-carbonitrile
null
null
null
InChI=1S/C18H22F3NO2/c1-12(2)11-17(24,14-7-8-14)10-9-13-5-3-4-6-15(13)22-16(23)18(19,20)21/h3-6,9-10,12,14,24H,7-8,11H2,1-2H3,(H,22,23)/b10-9+
AFOPPSJGGVNVAB-MDZDMXLPSA-N
CC(C)CC(O)(\C=C\C1=C(NC(=O)C(F)(F)F)C=CC=C1)C1CC1
C18H22F3NO2
null
null
N-{2-[(1E)-3-cyclopropyl-3-hydroxy-5-methylhex-1-en-1-yl]phenyl}-2,2,2-trifluoroacetamide
null
null
null
InChI=1S/C22H48N.C2H2Cl2N2O2.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;3-1(5-7)2(4)6-8;/h5-22H2,1-4H3;7-8H;1H/q+1;;/p-1
AFOVORDRKJPCMN-UHFFFAOYSA-M
[Cl-].ON=C(Cl)C(Cl)=NO.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
C24H50Cl3N3O2
null
null
N,N'-dihydroxyethanedicarbonimidoyl dichloride bis(decyl)dimethylazanium chloride
null
null
null
InChI=1S/C50H80N14O14/c1-9-25(6)39(47(75)58-32(16-17-37(67)68)43(71)62-38(24(4)5)49(77)78)63-46(74)35(21-36(52)66)61-48(76)40(27(8)65)64-45(73)33(19-23(2)3)59-44(72)34(20-28-22-56-30-14-11-10-13-29(28)30)60-42(70)31(57-41(69)26(7)51)15-12-18-55-50(53)54/h10-11,13-14,22-27,31-35,38-40,56,65H,9,12,15-21,51H2,1-8H3,(H2,52...
AFOXPWBPZLMAQO-ZAULRVDASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C50H80N14O14
null
null
(4S)-4-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C22H27N3O3/c1-21(2,3)24-20(27)22(17-9-7-13-23-14-17)12-11-19(26)25(22)15-16-8-5-6-10-18(16)28-4/h5-10,13-14H,11-12,15H2,1-4H3,(H,24,27)
AFOXSOYFYIQJSO-UHFFFAOYSA-N
COC1=C(CN2C(=O)CCC2(C(=O)NC(C)(C)C)C2=CN=CC=C2)C=CC=C1
C22H27N3O3
null
null
N-tert-butyl-1-[(2-methoxyphenyl)methyl]-5-oxo-2-(pyridin-3-yl)pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C15H18N2O5S/c1-4-22-15(18)12-13(23(3,19)20)10-9(8-5-6-8)7-16-14(21-2)11(10)17-12/h7-8,17H,4-6H2,1-3H3
AFOXYCFIUXFUGX-UHFFFAOYSA-N
CCOC(=O)C1=C(C2=C(N1)C(=NC=C2C3CC3)OC)S(=O)(=O)C
C15H18N2O5S
CCOC(=O)C1=C(C2=C(N1)C(=NC=C2C3CC3)OC)S(=O)(=O)C
ethyl 4-cyclopropyl-7-methoxy-3-methylsulfonyl-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
ethyl 4-cyclopropyl-3-methanesulfonyl-7-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
null
null
null
InChI=1S/C17H16O2S2/c1-18-15-16(19-2)21-17(15)11-7-3-5-9-13(11)20-14-10-6-4-8-12(14)17/h3-10,15-16H,1-2H3/t15-,16-/m1/s1
AFOZHSSSQOANHY-HZPDHXFCSA-N
CO[C@@H]1SC2([C@@H]1OC)C1=CC=CC=C1SC1=CC=CC=C21
C17H16O2S2
COC1SC2(C1OC)C1=CC=CC=C1SC1=CC=CC=C21
null
(3S,4R)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene]
null
null
null
InChI=1S/C52H81N13O12/c1-8-29(5)41(49(75)62-37(25-33-19-14-11-15-20-33)47(73)60-36(45(71)58-27-40(68)69)24-32-17-12-10-13-18-32)64-51(77)43(31(7)66)65-50(76)42(30(6)9-2)63-48(74)38(26-39(54)67)61-46(72)35(23-28(3)4)59-44(70)34(53)21-16-22-57-52(55)56/h10-15,17-20,28-31,34-38,41-43,66H,8-9,16,21-27,53H2,1-7H3,(H2,54,67)...
AFPADUCOOIKKIU-XVVQNSQKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(O)=O
C52H81N13O12
null
null
2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-phenylpropanamido]-3-phenylpropanamido]acetic acid
null
null
null
InChI=1S/C51H72N12O13S/c1-26(2)17-33(43(67)61-38(24-64)47(71)60-37(51(75)76)18-27(3)4)56-45(69)35(20-29-23-55-32-14-9-8-13-30(29)32)58-48(72)39(25-77)62-44(68)34(19-28-11-6-5-7-12-28)57-46(70)36(22-42(54)66)59-49(73)40-15-10-16-63(40)50(74)31(52)21-41(53)65/h5-9,11-14,23,26-27,31,33-40,55,64,77H,10,15-22,24-25,52H2,1-4...
AFPAQBGJSQGNMG-LGWDXMPPSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(O)=O
C51H72N12O13S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-3-phenylpropanamido]-3-sulfanylpropanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C24H33Cl2N3O/c1-6-29(7-2)14-8-9-15-30-20-12-10-19(11-13-20)22-21(16-18(5)17(3)4)23(25)27-28-24(22)26/h10-13,16-17H,6-9,14-15H2,1-5H3
AFPCLWXSLALOGK-UHFFFAOYSA-N
CCN(CC)CCCCOC1=CC=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C=C(C)C(C)C
C24H33Cl2N3O
null
null
(4-{4-[3,6-dichloro-5-(2,3-dimethylbut-1-en-1-yl)pyridazin-4-yl]phenoxy}butyl)diethylamine
null
null
null
InChI=1S/C24H24FN3O2/c25-19-5-1-3-16(13-19)11-12-27-20-8-9-21-17(14-20)4-2-6-22(21)30-23-10-7-18(15-28-23)24(26)29/h1-7,10,13,15,20,27H,8-9,11-12,14H2,(H2,26,29)
AFPDKACLLZHFLV-UHFFFAOYSA-N
NC(=O)C1=CC=C(OC2=C3CCC(CC3=CC=C2)NCCC2=CC(F)=CC=C2)N=C1
C24H24FN3O2
C1CC2=C(CC1NCCC3=CC(=CC=C3)F)C=CC=C2OC4=NC=C(C=C4)C(=O)N
6-[[6-[2-(3-fluorophenyl)ethylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-3-carboxamide
6-[(6-{[2-(3-fluorophenyl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]pyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0000048","CHEMONTID:0000186","CHEMONTID:0002253","CHEMONTID:0002341","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"cn":1,"ep":2,"us":2,"wo":1}
null
InChI=1S/C23H24BrF2IN2O4S/c1-6-29-20(30)16(18(19(27)28-29)33-22(31)32-11(2)3)15-12-8-7-9-13(24)17(12)23(4,5)10-14(15)34-21(25)26/h7-9,11,21H,6,10H2,1-5H3
AFPFRYYKKBOJAV-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)OC(C)C)=C(C1=O)C1=C(CC(C)(C)C2=C(Br)C=CC=C12)SC(F)F
C23H24BrF2IN2O4S
null
null
5-{5-bromo-2-[(difluoromethyl)sulfanyl]-4,4-dimethyl-3,4-dihydronaphthalen-1-yl}-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C28H34F4N4O4/c1-27(2,28(30,31)32)16-35-9-7-17(8-10-35)15-40-20-4-6-23(34-13-20)21-5-3-18(11-22(21)29)26(39)36-14-19(37)12-24(36)25(33)38/h3-6,11,13,17,19,24,37H,7-10,12,14-16H2,1-2H3,(H2,33,38)/t19-,24+/m1/s1
AFPKPVGMMLNSED-DVECYGJZSA-N
CC(C)(CN1CCC(CC1)COC2=CN=C(C=C2)C3=C(C=C(C=C3)C(=O)N4C[C@@H](C[C@H]4C(=O)N)O)F)C(F)(F)F
C28H34F4N4O4
CC(C)(CN1CCC(CC1)COC2=CN=C(C=C2)C3=C(C=C(C=C3)C(=O)N4CC(CC4C(=O)N)O)F)C(F)(F)F
(2S,4R)-1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
(2S,4R)-1-[3-fluoro-4-(5-{[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy}pyridin-2-yl)benzoyl]-4-hydroxypyrrolidine-2-carboxamide
null
{"jp":1,"wo":1,"cn":1,"ep":1}
null
InChI=1S/C26H29N2.2C12H12BN8.Ir/c1-14(2)21-23-26(7,8)25(5,6)20-16(4)13-15(3)19-17-11-9-10-12-18(17)24(27-21)28(23)22(19)20;2*1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;/h9-11,13-14H,1-8H3;2*1-12H;/q3*-1;+3
AFPLMLCHDJZDFP-UHFFFAOYSA-N
CC(C)C1=C2N3C4=[N]1[Ir+3]156([C-]7=CC=CC(=C47)C4=C(C)C=C(C)C(=C34)C(C)(C)C2(C)C)[N]2=CC=C[N-]2[B+3]([N-]2C=CC=N2)([N-]2C=CC=N2)[N-]2C=CC=[N]12.C1=C[N-](N=C1)[B+3]([N-]1C=CC=N1)([N-]1C=CC=[N]51)[N-]1C=CC=[N]61
C50H53B2IrN18
null
null
null
null
null
null
InChI=1S/C22H15NO3/c24-19(16-10-4-1-5-11-16)22(18-14-8-3-9-15-18)21(25)23-20(26-22)17-12-6-2-7-13-17/h1-15H
AFPSSCRJHKITDJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=O)C(O2)(C3=CC=CC=C3)C(=O)C4=CC=CC=C4
C22H15NO3
C1=CC=C(C=C1)C2=NC(=O)C(O2)(C3=CC=CC=C3)C(=O)C4=CC=CC=C4
5-benzoyl-2,5-diphenyl-1,3-oxazol-4-one
5-benzoyl-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-one
{"alternativeParents":["CHEMONTID:0004298","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000084","CHEMONTID:0003091","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000253","...
null
null
InChI=1S/C14H14N2OS/c1-8-14(16-9(2)18-8)11-4-3-5-12-13(11)10(6-15)7-17-12/h3-5,7H,6,15H2,1-2H3
AFQCQVNKQURMCY-UHFFFAOYSA-N
CC1=NC(=C(C)S1)C1=C2C(CN)=COC2=CC=C1
C14H14N2OS
null
null
1-[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-benzofuran-3-yl]methanamine
null
null
null
InChI=1S/C46H68N12O11/c1-8-24(4)37(57-43(65)35(18-29-20-47-22-51-29)54-39(61)25(5)53-40(62)32-14-11-15-48-32)45(67)56-34(17-28-19-49-31-13-10-9-12-30(28)31)41(63)55-33(16-23(2)3)42(64)58-38(27(7)59)44(66)50-21-36(60)52-26(6)46(68)69/h9-10,12-13,19-20,22-27,32-35,37-38,48-49,59H,8,11,14-18,21H2,1-7H3,(H,47,51)(H,50,66)(...
AFQFYKRBIWKDCT-WJUJQNNSSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(O)=O
C46H68N12O11
null
null
(2S)-2-{2-[(2S,3R)-3-hydroxy-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-[(2S)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]propanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]butanamido]acetamido}propanoic acid
null
null
null
InChI=1S/C17H25N2O6.C5H5.Fe/c20-15(21)8-2-1-5-9-19-17(23)25-13-12-24-11-10-18-16(22)14-6-3-4-7-14;1-2-4-5-3-1;/h3-4,6-7H,1-2,5,8-13H2,(H,18,22)(H,19,23)(H,20,21);1-5H;/q2*-1;+2
AFQLQOJYFHEIRO-UHFFFAOYSA-N
[CH]12=[CH]3[Fe++]11456789[CH]2=[CH]1[C-]34C(NCCOCCOC(NCCCCCC(=O)O)=O)=O.[CH-]51[CH]6=[CH]7[CH]8=[CH]91 |c:0,33,37,t:5,(.05,7.88,;2.14,9.24,;2.14,4.6,;1.38,7.11,;2.93,7.11,;4.26,7.88,;5.03,8.32,;5.79,7.88,;6.55,8.32,;7.31,7.88,;8.07,8.32,;8.83,7.88,;9.59,8.32,;10.36,7.88,;11.12,8.32,;11.88,7.88,;12.64,8.32,;13.4,7.88,;...
C22H30FeN2O6
[CH]12=[CH]3[Fe++]11456789[CH]2=[CH]1[C-]34C(NCCOCCOC(NCCCCCC(=O)O)=O)=O.[CH-]51[CH]6=[CH]7[CH]8=[CH]91
null
6-{[2-(2-{[(5-carboxypentyl)carbamoyl]oxy}ethoxy)ethyl]carbamoyl}-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C40H61N5O3SSi2/c1-38(2,3)49(46)44-37(31-22-28(23-31)26-47-50(10,11)39(4,5)6)34-18-15-17-33(43-34)29-20-21-30-25-41-45(35(30)24-29)36-19-14-16-32(42-36)27-48-51(12,13)40(7,8)9/h14-21,24-25,28,31,37,44H,22-23,26-27H2,1-13H3/t28?,31?,37-,49+/m0/s1
AFQOYWKDTZKTDX-QMIXXFHOSA-N
CC(C)(C)[Si](C)(C)OCC1CC(C1)[C@@H](C2=CC=CC(=N2)C3=CC4=C(C=C3)C=NN4C5=CC=CC(=N5)CO[Si](C)(C)C(C)(C)C)N[S@](=O)C(C)(C)C
C40H61N5O3SSi2
CC(C)(C)[Si](C)(C)OCC1CC(C1)C(C2=CC=CC(=N2)C3=CC4=C(C=C3)C=NN4C5=CC=CC(=N5)CO[Si](C)(C)C(C)(C)C)NS(=O)C(C)(C)C
(R)-N-[(S)-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-[6-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-yl]indazol-6-yl]pyridin-2-yl]methyl]-2-methylpropane-2-sulfinamide
(R)-N-[(S)-(3-{[(tert-butyldimethylsilyl)oxy]methyl}cyclobutyl)({6-[1-(6-{[(tert-butyldimethylsilyl)oxy]methyl}pyridin-2-yl)-1H-indazol-6-yl]pyridin-2-yl})methyl]-2-methylpropane-2-sulfinamide
null
null
null
InChI=1S/C33H36ClF7N4O8S/c1-17(2)25(26(46)33(40,41)29(49)42-16-31(35,36)37)44-27(47)24-13-23(54(51,52)15-19-8-10-22(53-4)11-9-19)14-45(24)28(48)18(3)43-30(50)32(38,39)20-6-5-7-21(34)12-20/h5-12,17-18,23-25H,13-16H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)/t18-,23+,24-,25-/m0/s1
AFQPNLUCNQPSJA-PVUOONDNSA-N
C[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(C(=O)NCC(F)(F)F)(F)F)S(=O)(=O)CC2=CC=C(C=C2)OC)NC(=O)C(C3=CC(=CC=C3)Cl)(F)F
C33H36ClF7N4O8S
COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1
(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
(4S)-4-{[(2S,4R)-1-[(2S)-2-[2-(3-chlorophenyl)-2,2-difluoroacetamido]propanoyl]-4-[(4-methoxyphenyl)methanesulfonyl]pyrrolidin-2-yl]formamido}-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
null
null
null
InChI=1S/C36H22N2O/c1-2-10-23(11-3-1)37-31-15-7-4-12-25(31)29-21-30-26-13-5-8-16-32(26)38(34(30)22-33(29)37)24-18-19-28-27-14-6-9-17-35(27)39-36(28)20-24/h1-22H
AFQPTUOEAMZWMJ-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5=C(C=C42)N(C6=CC=CC=C65)C7=CC8=C(C=C7)C9=CC=CC=C9O8
C36H22N2O
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5=C(C=C42)N(C6=CC=CC=C65)C7=CC8=C(C=C7)C9=CC=CC=C9O8
5-dibenzofuran-3-yl-7-phenylindolo[2,3-b]carbazole
5-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-7-phenyl-5H,7H-indolo[2,3-b]carbazole
null
{"ep":1,"us":4}
null
InChI=1S/C20H21FN2O5/c1-5-23-19(24)18(15(9-22-23)28-20(25)11(2)3)17-13-8-12(21)6-7-14(13)27-10-16(17)26-4/h6-9,11H,5,10H2,1-4H3
AFRAPMBOLSKJNY-UHFFFAOYSA-N
CCN1N=CC(OC(=O)C(C)C)=C(C1=O)C1=C(COC2=CC=C(F)C=C12)OC
C20H21FN2O5
null
null
1-ethyl-5-(6-fluoro-3-methoxy-2H-chromen-4-yl)-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C21H21ClF2N2O5/c1-9-6-13-12(14(22)7-9)8-10(2)17(31-21(23)24)15(13)16-18(30-11(3)27)19(29-5)25-26(4)20(16)28/h6-7,10,21H,8H2,1-5H3
AFRGQRAUGMZHQS-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(=C1OC(C)=O)C1=C(OC(F)F)C(C)CC2=C(Cl)C=C(C)C=C12
C21H21ClF2N2O5
null
null
5-[5-chloro-2-(difluoromethoxy)-3,7-dimethyl-3,4-dihydronaphthalen-1-yl]-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C18H27NO4S.C12H23N/c1-3-4-5-6-11-23-16-9-7-15(8-10-16)19(12-17(20)21)18(22)14(2)13-24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-10,14,24H,3-6,11-13H2,1-2H3,(H,20,21);11-13H,1-10H2
AFRJHLOYVPRXPM-UHFFFAOYSA-N
CCCCCCOC1=CC=C(C=C1)N(CC(=O)O)C(=O)C(C)CS.C1CCC(CC1)NC2CCCCC2
C30H50N2O4S
C1CCC(NC2CCCCC2)CC1.CCCCCCOc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1
N-cyclohexylcyclohexanamine;2-(4-hexoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid
2-{N-[4-(hexyloxy)phenyl]-2-methyl-3-sulfanylpropanamido}acetic acid; N-cyclohexylcyclohexanamine
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002674","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0002452","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0001212","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C17H7ClN2O5/c18-17(23)12-9-5-1-2-7-19(9)14-13(12)16(22)11-8(15(14)21)4-3-6-10(11)20(24)25/h1-7H
AFRPMOUQLFVJAF-UHFFFAOYSA-N
ClC(=O)C1=C2C=CC=CN2C2=C1C(=O)C1=C(C=CC=C1C2=O)[N](=O)=O
C17H7ClN2O5
ClC(=O)C1=C2C=CC=CN2C2=C1C(=O)C1=C(C=CC=C1C2=O)N(=O)=O
null
4-nitro-2,9-dioxo-11-azatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,12,14,16-heptaene-17-carbonyl chloride
null
null
null
InChI=1S/C27H31F2N3O/c1-2-18-9-10-20-6-5-7-24(23(20)14-18)31-17-26(33)25(32-27-8-3-4-11-30-27)15-19-12-21(28)16-22(29)13-19/h3-4,8-14,16,24-26,31,33H,2,5-7,15,17H2,1H3,(H,30,32)/t24-,25-,26+/m0/s1
AFRPOVVVWSXNHD-HYBROLFHSA-N
CCC1=CC=C2CCC[C@H](NC[C@@H](O)[C@H](CC3=CC(F)=CC(F)=C3)NC3=CC=CC=N3)C2=C1
C27H31F2N3O
CCC1=CC=C2CCCC(NCC(O)C(CC3=CC(F)=CC(F)=C3)NC3=CC=CC=N3)C2=C1
(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-2-ylamino)butan-2-ol
(2R,3S)-4-(3,5-difluorophenyl)-1-{[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-3-[(pyridin-2-yl)amino]butan-2-ol
{"alternativeParents":["CHEMONTID:0000048","CHEMONTID:0000188","CHEMONTID:0002458","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:000415...
{"us":2,"wo":1}
null
InChI=1S/C22H24O2S/c1-5-15-10-11-17(16-8-6-14(2)7-9-16)12-18(15)20-19(23)13-25-22(3,4)21(20)24/h6-12,24H,5,13H2,1-4H3
AFSBVPDOSMBPAM-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=CC=C(C)C=C1)C1=C(O)C(C)(C)SCC1=O
C22H24O2S
null
null
4-{4-ethyl-4'-methyl-[1,1'-biphenyl]-3-yl}-5-hydroxy-6,6-dimethyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C18H25N3O4/c1-18(2,3)25-15(22)11-21-12-20(4)16(23)14(19-17(21)24)10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,24)/t14-/m0/s1
AFSFRCXVEOCQOS-AWEZNQCLSA-N
CN1CN(CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C1=O
C18H25N3O4
CN1CN(CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C1=O
tert-butyl 2-[(6S)-6-benzyl-1-methyl-4,7-dioxo-1,3,5-triazepan-3-yl]acetate
tert-butyl 2-[(6S)-6-benzyl-1-methyl-4,7-dioxo-1,3,5-triazepan-3-yl]acetate
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0000517","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000394","intermediateNodes":["CHEMONTID:0000347",...
null
null
InChI=1S/C26H30O5/c1-15(27)18-6-7-19-17-14-22(28)21-13-16(31-24(29)23-5-4-12-30-23)8-10-26(21,3)20(17)9-11-25(18,19)2/h4-6,12-13,16-17,19-20H,7-11,14H2,1-3H3/t16-,17-,19-,20-,25+,26+/m0/s1
AFSMNXNUJCEASM-PBBKICGNSA-N
[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=O)C2=C[C@H](CC[C@]12C)OC(=O)C1=CC=CO1
C26H30O5
null
null
(3aS,3bR,7S,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-5-oxo-3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl furan-2-carboxylate
null
null
null
InChI=1S/C37H33ClO4Si/c1-35(2)39-33-34(40-35)37(30-22-12-5-13-23-30,31-24-14-6-15-25-31)42-43(38,32-26-16-7-17-27-32)41-36(33,28-18-8-3-9-19-28)29-20-10-4-11-21-29/h3-27,33-34H,1-2H3/t33-,34-/m1/s1
AFSPMHYXKYOZSG-KKLWWLSJSA-N
[H][C@@]12OC(C)(C)O[C@@]1([H])C(O[Si](Cl)(OC2(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C37H33ClO4Si
[H]C12OC(C)(C)OC1([H])C(O[Si](Cl)(OC2(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
(3aR,8aR)-6-chloro-2,2-dimethyl-4,4,6,8,8-pentaphenyl-hexahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxasilepine
null
null
null
InChI=1S/C23H26F2N2O6/c1-7-14-16(12-9-8-10-15(32-21(24)25)13(12)11-23(14,2)3)17-18(33-22(29)31-6)19(30-5)26-27(4)20(17)28/h8-10,21H,7,11H2,1-6H3
AFSQMEKLQQBNCH-UHFFFAOYSA-N
CCC1=C(C2=CC=CC(OC(F)F)=C2CC1(C)C)C1=C(OC(=O)OC)C(OC)=NN(C)C1=O
C23H26F2N2O6
null
null
5-[5-(difluoromethoxy)-2-ethyl-3,3-dimethyl-3,4-dihydronaphthalen-1-yl]-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C19H19BrN2O2/c1-12-7-15(11-22-13(12)2)18(10-21)17(9-19(23)24-3)14-5-4-6-16(20)8-14/h4-8,11,17-18H,9H2,1-3H3/t17-,18+/m1/s1
AFSRMLHHGUEPIZ-MSOLQXFVSA-N
COC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(C)C(C)=C1)C1=CC(Br)=CC=C1
C19H19BrN2O2
null
null
methyl (3S,4R)-3-(3-bromophenyl)-4-cyano-4-(5,6-dimethylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C8H10N2S2/c1-2-9-7(11)6-4-3-5-10-8(6)12/h3-5H,2H2,1H3,(H,9,11)(H,10,12)
AFSRQARECLQPEX-UHFFFAOYSA-N
CCNC(=S)C1=CC=CNC1=S
C8H10N2S2
CCNC(=S)C1=CC=CNC1=S
N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
N-ethyl-2-sulfanylidene-1,2-dihydropyridine-3-carbothioamide
{"alternativeParents":["CHEMONTID:0000166","CHEMONTID:0000510","CHEMONTID:0004144","CHEMONTID:0001230","CHEMONTID:0004139","CHEMONTID:0001198","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000367","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C22H26N4O3S/c1-5-30-21-19(9-7-17(24-21)14-28-3)20-10-11-26(25-20)18-8-6-15(2)16(12-18)13-23-22(27)29-4/h6-12H,5,13-14H2,1-4H3,(H,23,27)
AFSUNQVQSVJDCL-UHFFFAOYSA-N
CCSC1=C(C=CC(COC)=N1)C1=NN(C=C1)C1=CC(CNC(=O)OC)=C(C)C=C1
C22H26N4O3S
null
null
methyl N-[(5-{3-[2-(ethylsulfanyl)-6-(methoxymethyl)pyridin-3-yl]-1H-pyrazol-1-yl}-2-methylphenyl)methyl]carbamate
null
null
null
InChI=1S/C23H13Cl2NO7S/c1-30-14-6-12-20(16(24)18(14)27)32-21-13(7-15(31-2)19(28)17(21)25)23(12)11-5-9(26-8-34)3-4-10(11)22(29)33-23/h3-7,27-28H,1-2H3
AFSWRPJQJHSBJJ-UHFFFAOYSA-N
COC1=C(O)C(Cl)=C2OC3=C(Cl)C(O)=C(OC)C=C3C3(OC(=O)C4=CC=C(C=C34)N=C=S)C2=C1
C23H13Cl2NO7S
null
null
4',5'-dichloro-3',6'-dihydroxy-6-isothiocyanato-2',7'-dimethoxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
null
null
null
InChI=1S/C26H31ClN4O5/c1-5-18(4)36-22-12-11-20(15-21(22)27)28-24-29-25(33)30(14-13-23(32)35-6-2)26(34)31(24)16-19-9-7-17(3)8-10-19/h7-12,15,18H,5-6,13-14,16H2,1-4H3,(H,28,29,33)/t18-/m1/s1
AFSZTAJVPOQTGB-GOSISDBHSA-N
CC[C@@H](C)OC1=C(C=C(C=C1)NC2=NC(=O)N(C(=O)N2CC3=CC=C(C=C3)C)CCC(=O)OCC)Cl
C26H31ClN4O5
CCC(C)OC1=C(C=C(C=C1)NC2=NC(=O)N(C(=O)N2CC3=CC=C(C=C3)C)CCC(=O)OCC)Cl
ethyl 3-[4-[4-[(2R)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
ethyl 3-[4-({4-[(2R)-butan-2-yloxy]-3-chlorophenyl}amino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]propanoate
null
{"ep":1}
null
InChI=1S/C26H29ClO5/c1-5-16-19(13(3)31-25(16)14-6-7-17(27)12(2)10-14)21-23(28)20-18-11-15(8-9-30-4)26(32-18)22(20)24(21)29/h6-7,10,15,18,20,22,26,29H,5,8-9,11H2,1-4H3
AFTCDUDCABVZQM-UHFFFAOYSA-N
CCC1=C(OC(C)=C1C1=C(O)C2C3OC(CC3CCOC)C2C1=O)C1=CC(C)=C(Cl)C=C1
C26H29ClO5
CCC1=C(OC(C)=C1C1=C(O)C2C3OC(CC3CCOC)C2C1=O)C1=CC(C)=C(Cl)C=C1
null
4-[5-(4-chloro-3-methylphenyl)-4-ethyl-2-methylfuran-3-yl]-5-hydroxy-8-(2-methoxyethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C25H24F7N3O5/c1-13-12-15(23(39,24(27,28)29)25(30,31)32)6-7-18(13)34-20(36)16-4-3-5-17(26)19(16)21(37)33-14(2)22(38)35-8-10-40-11-9-35/h3-7,12,14,39H,8-11H2,1-2H3,(H,33,37)(H,34,36)/t14-/m0/s1
AFTFCFCOJVUSOB-AWEZNQCLSA-N
C[C@H](NC(=O)C1=C(C=CC=C1F)C(=O)NC1=C(C)C=C(C=C1)C(O)(C(F)(F)F)C(F)(F)F)C(=O)N1CCOCC1
C25H24F7N3O5
null
null
3-fluoro-N1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N2-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]benzene-1,2-dicarboxamide
null
null
null
InChI=1S/C59H43N7/c1-58(2)45-22-10-14-26-51(45)65(52-27-15-11-23-46(52)58)49-32-30-38(36-60)34-43(49)56-62-55(39-18-6-5-7-19-39)63-57(64-56)44-35-40(42-21-9-8-20-41(42)37-61)31-33-50(44)66-53-28-16-12-24-47(53)59(3,4)48-25-13-17-29-54(48)66/h5-35H,1-4H3
AFTFLOABOURGRG-UHFFFAOYSA-N
CC1(C2=CC=CC=C2N(C3=CC=CC=C31)C4=C(C=C(C=C4)C#N)C5=NC(=NC(=N5)C6=CC=CC=C6)C7=C(C=CC(=C7)C8=CC=CC=C8C#N)N9C1=CC=CC=C1C(C1=CC=CC=C19)(C)C)C
C59H43N7
CC1(C2=CC=CC=C2N(C3=CC=CC=C31)C4=C(C=C(C=C4)C#N)C5=NC(=NC(=N5)C6=CC=CC=C6)C7=C(C=CC(=C7)C8=CC=CC=C8C#N)N9C1=CC=CC=C1C(C1=CC=CC=C19)(C)C)C
3-[4-[5-(2-cyanophenyl)-2-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(9,9-dimethylacridin-10-yl)benzonitrile
3'-{4-[5-cyano-2-(9,9-dimethyl-9,10-dihydroacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl}-4'-(9,9-dimethyl-9,10-dihydroacridin-10-yl)-[1,1'-biphenyl]-2-carbonitrile
null
null
null
InChI=1S/C26H26F2N6O5S/c1-2-3-10-40-24(37)25(38-23(36)18-4-7-20(35)8-5-18)39-26(12-33-16-29-14-31-33,13-34-17-30-15-32-34)21-9-6-19(27)11-22(21)28/h4-9,11,14-17,25,35H,2-3,10,12-13H2,1H3
AFTGIFPITWMQJK-UHFFFAOYSA-N
CCCCSC(=O)C(OC(=O)C1=CC=C(O)C=C1)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
C26H26F2N6O5S
null
null
2-(butylsulfanyl)-1-{[2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy}-2-oxoethyl 4-hydroxybenzoate
null
null
null
InChI=1S/C11H15N.ClH/c1-8-7-10-5-3-4-6-11(10)9(2)12-8;/h3-6,8-9,12H,7H2,1-2H3;1H/t8-,9-;/m0./s1
AFTKIQWAFGHJRT-OZZZDHQUSA-N
Cl.C[C@H]1CC2=CC=CC=C2[C@H](C)N1
C11H16ClN
null
null
(1S,3S)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
null
null
null
InChI=1S/C24H25BrO2S/c1-4-14-12-13(3)20(15-6-8-16(25)9-7-15)17(5-2)21(14)22-23(26)18-10-11-19(28-18)24(22)27/h6-9,12,18-19,26H,4-5,10-11H2,1-3H3
AFTKNLXZUFSAKS-UHFFFAOYSA-N
CCC1=CC(C)=C(C(CC)=C1C1=C(O)C2CCC(S2)C1=O)C1=CC=C(Br)C=C1
C24H25BrO2S
null
null
3-{4'-bromo-2,4-diethyl-6-methyl-[1,1'-biphenyl]-3-yl}-4-hydroxy-8-thiabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C25H21NO2/c1-2-22(20-14-8-4-9-15-20)25(18-19-12-6-3-7-13-19)24(27)28-23(26-25)21-16-10-5-11-17-21/h2-17,22H,1,18H2
AFTLAMAALVBUFL-UHFFFAOYSA-N
C=CC(C1=CC=CC=C1)C2(C(=O)OC(=N2)C3=CC=CC=C3)CC4=CC=CC=C4
C25H21NO2
C=CC(C1=CC=CC=C1)C2(C(=O)OC(=N2)C3=CC=CC=C3)CC4=CC=CC=C4
4-benzyl-2-phenyl-4-(1-phenylprop-2-enyl)-1,3-oxazol-5-one
4-benzyl-2-phenyl-4-(1-phenylprop-2-en-1-yl)-4,5-dihydro-1,3-oxazol-5-one
null
null
null
InChI=1S/C10H14INO/c1-3-10(12-13-2)8-4-6-9(11)7-5-8/h4-7,10,12H,3H2,1-2H3
AFTNJOAKNIYIRI-UHFFFAOYSA-N
CCC(C1=CC=C(C=C1)I)NOC
C10H14INO
CCC(C1=CC=C(C=C1)I)NOC
1-(4-iodophenyl)-N-methoxypropan-1-amine
[1-(4-iodophenyl)propyl](methoxy)amine
null
null
null
InChI=1S/C21H27BrO4S/c1-12-7-8-16(22)13(2)18(12)19-17(23)10-15(20(19)24)21(3,4)14-6-5-9-27(25,26)11-14/h7-8,14-15,23H,5-6,9-11H2,1-4H3
AFTNPZKUJRRHOM-UHFFFAOYSA-N
CC1=CC=C(Br)C(C)=C1C1=C(O)CC(C1=O)C(C)(C)C1CCC[S](=O)(=O)C1
C21H27BrO4S
null
null
3-{2-[3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-2-oxocyclopent-3-en-1-yl]propan-2-yl}-1λ⁶-thiane-1,1-dione
null
null
null
InChI=1S/C10H4BrF3O2/c11-5-1-2-8-6(3-5)9(15)7(4-16-8)10(12,13)14/h1-4H
AFTPTDLKCPTSOE-UHFFFAOYSA-N
FC(F)(F)C1=COC2=CC=C(Br)C=C2C1=O
C10H4BrF3O2
C1=CC2=C(C=C1Br)C(=O)C(=CO2)C(F)(F)F
6-bromo-3-(trifluoromethyl)chromen-4-one
6-bromo-3-(trifluoromethyl)-4H-chromen-4-one
{"alternativeParents":["CHEMONTID:0000481","CHEMONTID:0002448","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000144","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C13H13ClN2O2/c1-2-11-7-12(15-16(11)8-13(17)18)9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3,(H,17,18)
AFTWDVDXGVEAFT-UHFFFAOYSA-N
CCC1=CC(=NN1CC(O)=O)C1=CC=C(Cl)C=C1
C13H13ClN2O2
null
null
2-[3-(4-chlorophenyl)-5-ethyl-1H-pyrazol-1-yl]acetic acid
null
null
null
InChI=1S/C42H59N9O14S2/c1-22(36(58)51-32(42(64)65)19-24-6-10-26(53)11-7-24)46-41(63)30(18-23-4-8-25(52)9-5-23)50-39(61)28(12-13-35(56)57)48-40(62)29(15-17-67-3)47-34(55)21-45-38(60)31(20-33(44)54)49-37(59)27(43)14-16-66-2/h4-11,22,27-32,52-53H,12-21,43H2,1-3H3,(H2,44,54)(H,45,60)(H,46,63)(H,47,55)(H,48,62)(H,49,59)(H,5...
AFTXHOKXOTYNQE-XGRAHALTSA-N
CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C42H59N9O14S2
null
null
(4S)-4-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]acetamido}-4-(methylsulfanyl)butanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C38H66N10O16/c1-9-17(6)29(37(62)43-21(38(63)64)12-24(39)52)48-30(55)18(7)41-31(56)20(10-11-25(53)54)42-32(57)22(13-49)44-35(60)27(15(2)3)46-33(58)23(14-50)45-36(61)28(16(4)5)47-34(59)26(40)19(8)51/h15-23,26-29,49-51H,9-14,40H2,1-8H3,(H2,39,52)(H,41,56)(H,42,57)(H,43,62)(H,44,60)(H,45,61)(H,46,58)(H,47,59)(H,48...
AFTYKZGFBOFZSP-ISANJENCSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O
C38H66N10O16
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxypropanamido]-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C16H12F4N2O2/c1-22-14(23)21-13-5-4-10(17)9-12(13)15(22,16(18,19)20)7-6-11-3-2-8-24-11/h2-9H,1H3,(H,21,23)
AFTZVIVBLJHDFH-UHFFFAOYSA-N
CN1C(=O)NC2=CC=C(F)C=C2C1(C=CC1=CC=CO1)C(F)(F)F
C16H12F4N2O2
null
null
6-fluoro-4-[2-(furan-2-yl)ethenyl]-3-methyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-2-one
null
null
null
InChI=1S/C20H26O4/c1-5-13-6-11(2)20(23-4)12(3)18(13)19-16(21)7-14(8-17(19)22)15-9-24-10-15/h6,14-15,21H,5,7-10H2,1-4H3
AFUAXZWWFSMVED-UHFFFAOYSA-N
CCC1=C(C(C)=C(OC)C(C)=C1)C1=C(O)CC(CC1=O)C1COC1
C20H26O4
null
null
2-(6-ethyl-3-methoxy-2,4-dimethylphenyl)-3-hydroxy-5-(oxetan-3-yl)cyclohex-2-en-1-one
null
null
null
InChI=1S/C22H16ClF3O4S/c1-2-21-8-7-13(29-21)17-18(21)20(28)16(19(17)27)11-9-10(14-5-6-15(23)31-14)3-4-12(11)30-22(24,25)26/h3-9,13,17-18,27H,2H2,1H3
AFUIKVIAEUFGIZ-UHFFFAOYSA-N
CCC12OC(C=C1)C1C2C(=O)C(=C1O)C1=C(OC(F)(F)F)C=CC(=C1)C1=CC=C(Cl)S1
C22H16ClF3O4S
null
null
4-[5-(5-chlorothiophen-2-yl)-2-(trifluoromethoxy)phenyl]-1-ethyl-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C19H28N4O5S/c1-4-7-8-9-16-20-14-15(18(24)22(16)12-13-29(26,27)6-3)19(25)28-17-10-11-21-23(17)5-2/h10-11,14H,4-9,12-13H2,1-3H3
AFUJEADHVVLKBQ-UHFFFAOYSA-N
CCCCCC1=NC=C(C(=O)OC2=CC=NN2CC)C(=O)N1CC[S](=O)(=O)CC
C19H28N4O5S
CCCCCC1=NC=C(C(=O)OC2=CC=NN2CC)C(=O)N1CCS(=O)(=O)CC
null
1-ethyl-1H-pyrazol-5-yl 1-[2-(ethanesulfonyl)ethyl]-6-oxo-2-pentyl-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C18H18O4.C10H10N.HI/c19-17(13-15-7-3-1-4-8-15)21-11-12-22-18(20)14-16-9-5-2-6-10-16;1-11-8-4-6-9-5-2-3-7-10(9)11;/h1-10H,11-14H2;2-8H,1H3;1H/q;+1;/p-1
AFULMRFTYYMRAG-UHFFFAOYSA-M
[I-].C[N+]1=CC=CC2=C1C=CC=C2.O=C(CC1=CC=CC=C1)OCCOC(=O)CC1=CC=CC=C1
C28H28INO4
null
null
1-methylquinolin-1-ium 2-[(2-phenylacetyl)oxy]ethyl 2-phenylacetate iodide
null
null
null
InChI=1S/C22H18BrNO2/c1-25-16-13-17(26-2)20(23)22-19(16)18(14-9-5-3-6-10-14)21(24-22)15-11-7-4-8-12-15/h3-13,24H,1-2H3
AFULTEYYLVVZOC-UHFFFAOYSA-N
COC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=C(Br)C(OC)=C1
C22H18BrNO2
COC1=CC(=C(C2=C1C(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4)Br)OC
7-bromo-4,6-dimethoxy-2,3-diphenyl-1H-indole
7-bromo-4,6-dimethoxy-2,3-diphenyl-1H-indole
{"alternativeparents":["CHEMONTID:0002334","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002279","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"class":"CHEMONTID:0000211","directparent":"CHEMONTID:0003214","intermediatenodes":[],"kingdom":...
null
null
InChI=1S/C15H18BrFN2OS/c1-9(5-6-12-13(16)11(17)8-21-12)19-14(20)10(7-18)15(2,3)4/h5-6,8-10H,1-4H3,(H,19,20)
AFUPEPUVBSIBJM-UHFFFAOYSA-N
CC(NC(=O)C(C#N)C(C)(C)C)C=CC1=C(Br)C(F)=CS1
C15H18BrFN2OS
null
null
N-[4-(3-bromo-4-fluorothiophen-2-yl)but-3-en-2-yl]-2-cyano-3,3-dimethylbutanamide
null
null
null
InChI=1S/C23H17ClF3N5O2S/c1-4-6-14-7-5-8-18(32-22(33)31(3)29-30-32)16(14)12-34-19-10-9-15(11-17(19)24)20-13(2)35-21(28-20)23(25,26)27/h5,7-11H,12H2,1-3H3
AFUXCDAFSGJUCD-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C1=C(C)SC(=N1)C(F)(F)F
C23H17ClF3N5O2S
null
null
1-[2-({2-chloro-4-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C5H8N4O/c1-9-2-3(5(7)10)4(6)8-9/h2H,1H3,(H2,6,8)(H2,7,10)
AFVDRBOAZKXVQB-UHFFFAOYSA-N
CN1C=C(C(=N1)N)C(=O)N
C5H8N4O
CN1C=C(C(=N1)N)C(=O)N
3-amino-1-methylpyrazole-4-carboxamide
3-amino-1-methyl-1H-pyrazole-4-carboxamide
{"alternativeParents":["CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004206","intermediateNodes":["CHEMONTID:0002350"],"kingdom":"CHEMONTI...
{"ch":1,"cn":1,"de":1,"ep":5,"us":3,"wo":7}
null
InChI=1S/C35H61N11O15/c1-5-15(2)26(45-28(53)16(3)37)33(58)43-21(13-24(39)50)32(57)40-18(8-6-7-11-36)29(54)42-20(12-23(38)49)31(56)41-19(9-10-25(51)52)30(55)46-27(17(4)48)34(59)44-22(14-47)35(60)61/h15-22,26-27,47-48H,5-14,36-37H2,1-4H3,(H2,38,49)(H2,39,50)(H,40,57)(H,41,56)(H,42,54)(H,43,58)(H,44,59)(H,45,53)(H,46,55)(...
AFVGIIQDVBUXCQ-GEGDLWDKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O
C35H61N11O15
null
null
(4S)-4-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanamido]-3-carbamoylpropanamido]hexanamido]-3-carbamoylpropanamido]-4-{[(1S,2R)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C9H10N2O3/c1-13-8(10)7-4-3-6(5-11-7)9(12)14-2/h3-5,10H,1-2H3
AFVHAAMCHXZOTI-UHFFFAOYSA-N
COC(=N)C1=NC=C(C=C1)C(=O)OC
C9H10N2O3
null
null
methyl 6-(methoxymethanimidoyl)pyridine-3-carboxylate
null
null
null
InChI=1S/C19H16FNO/c1-12-21-19(14-6-9-15(20)10-7-14)18-16-5-3-2-4-13(16)8-11-17(18)22-12/h2-12,19,21H,1H3
AFVHDLFDKNKOKD-UHFFFAOYSA-N
CC1NC(C2=CC=C(F)C=C2)C2=C3C=CC=CC3=CC=C2O1
C19H16FNO
null
null
1-(4-fluorophenyl)-3-methyl-1H,2H,3H-naphtho[1,2-e][1,3]oxazine
null
null
null
InChI=1S/C21H15ClF5N5O3S2/c1-31-20(33)32(30-29-31)14-5-3-4-13(22)11(14)9-34-15-7-6-10(8-12(15)21(25,26)27)16-17(35-18(23)24)37-19(28-16)36-2/h3-8,18H,9H2,1-2H3
AFVHROHHONTKNL-UHFFFAOYSA-N
CSC1=NC(=C(OC(F)F)S1)C1=CC(=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C21H15ClF5N5O3S2
null
null
1-[3-chloro-2-({4-[5-(difluoromethoxy)-2-(methylsulfanyl)-1,3-thiazol-4-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H20O9/c1-14-10-16(33-2)12-19-17(14)6-7-20(29)24(19)26(31)35-21-11-15-8-9-28(23-13-34-27(32)36-23)22(37-28)5-3-4-18(15)25(21)30/h4,6-7,10-12,21-23,25,29-30H,13H2,1-2H3/b18-4+/t21-,22-,23-,25-,28+/m1/s1
AFVIOXHQBSKNGE-OCAMPWMJSA-N
[H][C@]12O[C@]1(C#CC1=C[C@@H](OC(=O)C3=C(O)C=CC4=C3C=C(OC)C=C4C)[C@H](O)\C1=C\C#C2)[C@@]1([H])COC(=O)O1
C28H20O9
[H]C12OC1(C#CC1=CC(OC(=O)C3=C(O)C=CC4=C3C=C(OC)C=C4C)C(O)C1=CC#C2)C1([H])COC(=O)O1
null
(4S,6R,9E,11R,12R)-11-hydroxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
{"alternativeParents":["CHEMONTID:0002441","CHEMONTID:0000487","CHEMONTID:0000138","CHEMONTID:0004646","CHEMONTID:0000128","CHEMONTID:0001373","CHEMONTID:0001611","CHEMONTID:0003889","CHEMONTID:0001316","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:000015...
{"us":1}
null
InChI=1S/C22H19FO/c1-24-22-13-9-18(10-14-22)16-21(23)15-17-7-11-20(12-8-17)19-5-3-2-4-6-19/h2-15H,16H2,1H3
AFVJGLXCEDLTKI-UHFFFAOYSA-N
COC1=CC=C(CC(F)=CC2=CC=C(C=C2)C2=CC=CC=C2)C=C1
C22H19FO
null
null
4-[2-fluoro-3-(4-methoxyphenyl)prop-1-en-1-yl]-1,1'-biphenyl
null
null
null
InChI=1S/C20H19ClN4O3/c1-2-25-20(28)15(10-23-25)17(26)14-9-22-18(12-7-8-12)24(19(14)27)11-13-5-3-4-6-16(13)21/h3-6,9-10,12,28H,2,7-8,11H2,1H3
AFVJOOSVMVPWLJ-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=CN=C(C3CC3)N(CC3=C(Cl)C=CC=C3)C2=O)=C1O
C20H19ClN4O3
CCN1N=CC(C(=O)C2=CN=C(C3CC3)N(CC3=C(Cl)C=CC=C3)C2=O)=C1O
null
3-[(2-chlorophenyl)methyl]-2-cyclopropyl-5-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C12H10ClNO2S/c1-2-17-10-6-7-5-8(13)3-4-9(7)14-11(10)12(15)16/h3-6H,2H2,1H3,(H,15,16)
AFVWILUSFFUFOP-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(=CC2=C1)Cl)C(=O)O
C12H10ClNO2S
CCSC1=C(N=C2C=CC(=CC2=C1)Cl)C(=O)O
6-chloro-3-ethylsulfanylquinoline-2-carboxylic acid
6-chloro-3-(ethylsulfanyl)quinoline-2-carboxylic acid
null
{"wo":1}
null
InChI=1S/C22H20N2O5S/c1-14-19(30-15(2)23-14)20(25)24(18-12-8-5-9-13-18)22(27)29-16(3)28-21(26)17-10-6-4-7-11-17/h4-13,16H,1-3H3
AFVXQZGUYOTHCY-UHFFFAOYSA-N
CC(OC(=O)N(C(=O)C1=C(C)N=C(C)S1)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1
C22H20N2O5S
null
null
1-{[(2,4-dimethyl-1,3-thiazole-5-carbonyl)(phenyl)carbamoyl]oxy}ethyl benzoate
null
null
null
InChI=1S/C29H33F4N5O3/c1-19-6-5-9-25(30)26(19)35-12-10-22(11-13-35)37-16-21-14-36(17-23(39)18-41-2)34-27(21)38(28(37)40)15-20-7-3-4-8-24(20)29(31,32)33/h3-9,14,22-23,39H,10-13,15-18H2,1-2H3/t23-/m1/s1
AFVZKSYJHBTHCW-HSZRJFAPSA-N
CC1=C(C(=CC=C1)F)N2CCC(CC2)N3CC4=CN(N=C4N(C3=O)CC5=CC=CC=C5C(F)(F)F)C[C@H](COC)O
C29H33F4N5O3
CC1=C(C(=CC=C1)F)N2CCC(CC2)N3CC4=CN(N=C4N(C3=O)CC5=CC=CC=C5C(F)(F)F)CC(COC)O
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-7-{[2-(trifluoromethyl)phenyl]methyl}-2H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidin-6-one
null
null
null
InChI=1S/C27H23F2N3O4S/c1-18-12-21(17-32-26(18)36-27(28)29)24(16-31)23(20-7-5-6-19(13-20)15-30)14-25(33)35-10-11-37(34)22-8-3-2-4-9-22/h2-9,12-13,17,23-24,27H,10-11,14H2,1H3/t23-,24-,37?/m1/s1
AFWAGMJUAHNFPN-FCVZGDGBSA-N
CC1=CC(=CN=C1OC(F)F)[C@@H](C#N)[C@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)C1=CC(=CC=C1)C#N
C27H23F2N3O4S
null
null
2-(benzenesulfinyl)ethyl (3S,4S)-4-cyano-3-(3-cyanophenyl)-4-[6-(difluoromethoxy)-5-methylpyridin-3-yl]butanoate
null
null
null
InChI=1S/C9H17Si.2C4H9O.2C4H11Si.C4H9Si.2W/c1-6-9(7-2)8-10(3,4)5;2*1-4(2,3)5;3*1-5(2,3)4;;/h6-7H,1-5H3;2*1-3H3;2*1H2,2-4H3;1-3H3;;/q3*-1;;2*-1;+1;+4/b9-6+;;;;;;;
AFWDMTWYDSOVOY-ZDEZGLNTSA-N
[O-](C(C)(C)C)[W+4]1234([CH-](C)[C]1(C([Si](C)(C)C)=[W]2(=[C-]3[Si](C)(C)C)(C[Si](C)(C)C)OC(C)(C)C)=[CH]4C)[CH2-][Si](C)(C)C
C29H66O2Si4W2
null
null
3-(tert-butoxy)-O-tert-butyl-6,7-dimethyl-2,4-bis(trimethylsilyl)-1-[(trimethylsilyl)methanuidyl]-3-[(trimethylsilyl)methyl]-1,3-ditungstatetracyclo[3.1.1.0¹,³.0¹,⁵]hepta-2,3,5(7)-triene-1,1,1,1-tetrakis(ylium)-2,6-diuid-1-olate
null
null
null
InChI=1S/4C9H9N.C8H4N2.12C2H4O2.2O.6Ru/c4*1-7-5-4-6-8(2)9(7)10-3;1-9-7-3-5-8(10-2)6-4-7;12*1-2(3)4;;;;;;;;/h4*4-6H,1-2H3;3-6H;12*1H3,(H,3,4);;;;;;;;/q;;;;;;;;;;;;;;;;;2*-2;;;;;;+14/p-12
AFWFKBHWSJYUMK-UHFFFAOYSA-B
C1=CC(=CC=C1[N+]#[C-][Ru]1234[O]=C(C)[O-][Ru]56([O]=C(C)[O-]1)([O]=C(C)[O-][Ru]([O]=C(C)[O-]2)([O]=C(C)[O-]5)([C-]#[N+]C1=C(C)C=CC=C1C)([O--]36)[O-]C(=[O]4)C)[C-]#[N+]C1=C(C)C=CC=C1C)[N+]#[C-][Ru]1234[O]=C(C)[O-][Ru]56([O]=C(C)[O-]1)([O]=C(C)[O-][Ru+14]([O]=C(C)[O-]2)([O]=C(C)[O-]5)([C-]#[N+]C1=C(C)C=CC=C1C)([O--]36)[O...
C68H76N6O26Ru6
null
null
5-({[4-({[5,9-bis({[(2,6-dimethylphenyl)azaniumylidyne]methanuidyl})-3,7,11,14,17,20-hexamethyl-2λ³-oxa-4λ³-oxa-6λ³-oxa-8λ³-oxa-10λ³-oxa-12λ³-oxa-13λ³-oxa-15λ³-oxa-16λ³-oxa-18λ³-oxa-19λ³-oxa-21λ³,22λ¹-dioxa-1,5,9-triruthenahexacyclo[7.3.3.3¹,⁵.3⁵,⁹.1¹,⁵.0⁹,²²]docosa-3,7,11,14,17,20-hexaene-5,5,5,5,5,5,5,5,5,5,5,5,5,5-t...
null
null
null
InChI=1S/C15H17F3N6O/c1-9(25)20-5-6-21-13-12(15(16,17)18)8-22-14(24-13)23-11-4-2-3-10(19)7-11/h2-4,7-8H,5-6,19H2,1H3,(H,20,25)(H2,21,22,23,24)
AFWFUWONJKKWCM-UHFFFAOYSA-N
CC(=O)NCCNC1=NC(NC2=CC(N)=CC=C2)=NC=C1C(F)(F)F
C15H17F3N6O
CC(=O)NCCNC1=NC(=NC=C1C(F)(F)F)NC2=CC=CC(=C2)N
N-[2-[[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
N-[2-({2-[(3-aminophenyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)ethyl]acetamide
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"...
{"ca":1,"us":4}
null
InChI=1S/C27H27N9O2S/c28-13-23-33-24(16-3-1-4-17(11-16)26-34-35-27(29)38-26)25(39-23)21(37)12-19-7-8-20(14-31-19)36-10-9-30-22(36)15-32-18-5-2-6-18/h1,3-4,7-11,14,18,32H,2,5-6,12-13,15,28H2,(H2,29,35)
AFWIRXLIHZADDV-UHFFFAOYSA-N
NCC1=NC(=C(S1)C(=O)CC1=CC=C(C=N1)N1C=CN=C1CNC1CCC1)C1=CC(=CC=C1)C1=NN=C(N)O1
C27H27N9O2S
null
null
1-{4-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-2-(aminomethyl)-1,3-thiazol-5-yl}-2-(5-{2-[(cyclobutylamino)methyl]-1H-imidazol-1-yl}pyridin-2-yl)ethan-1-one
null
null
null
InChI=1S/C25H31FN4O5S/c26-19-8-6-17(7-9-19)13-18-3-2-11-30(15-18)24(31)22-10-12-35-16-23(22)29-25(32)28-20-4-1-5-21(14-20)36(27,33)34/h1,4-9,14,18,22-23H,2-3,10-13,15-16H2,(H2,27,33,34)(H2,28,29,32)
AFWJFBGSQORYFO-UHFFFAOYSA-N
N[S](=O)(=O)C1=CC=CC(NC(=O)NC2COCCC2C(=O)N2CCCC(CC3=CC=C(F)C=C3)C2)=C1
C25H31FN4O5S
NS(=O)(=O)C1=CC=CC(NC(=O)NC2COCCC2C(=O)N2CCCC(CC3=CC=C(F)C=C3)C2)=C1
null
1-(4-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}oxan-3-yl)-3-(3-sulfamoylphenyl)urea
null
null
null
InChI=1S/C21H21Br2FN2O3/c1-10-8-11-9-12(24)6-7-13(11)14(16(10)22)15-17(29-20(28)21(2,3)4)18(23)25-26(5)19(15)27/h6-7,9-10H,8H2,1-5H3
AFWOORZWGZWKDE-UHFFFAOYSA-N
CC1CC2=CC(F)=CC=C2C(=C1Br)C1=C(OC(=O)C(C)(C)C)C(Br)=NN(C)C1=O
C21H21Br2FN2O3
null
null
3-bromo-5-(2-bromo-6-fluoro-3-methyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C32H30ClN7O5S/c1-37(29(41)20-38-13-5-6-14-38)24-11-12-26(25(33)18-24)34-32(42)31-35-30(23-10-7-15-39(43)19-23)36-40(31)27-16-21-8-3-4-9-22(21)17-28(27)46(2,44)45/h3-4,7-12,15-19H,5-6,13-14,20H2,1-2H3,(H,34,42)
AFXDDCGKUARBSS-UHFFFAOYSA-N
CN(C(=O)CN1CCCC1)C1=CC(Cl)=C(NC(=O)C2=NC(=NN2C2=CC3=C(C=CC=C3)C=C2[S](C)(=O)=O)C2=C[N](=O)=CC=C2)C=C1
C32H30ClN7O5S
CN(C(=O)CN1CCCC1)C1=CC(Cl)=C(NC(=O)C2=NC(=NN2C2=CC3=C(C=CC=C3)C=C2S(C)(=O)=O)C2=CN(=O)=CC=C2)C=C1
null
N-{2-chloro-4-[N-methyl-2-(pyrrolidin-1-yl)acetamido]phenyl}-1-(3-methanesulfonylnaphthalen-2-yl)-3-(1-oxo-1λ⁵-pyridin-3-yl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C14H13F3N6O4S/c15-14(16,17)12-9(5-18)13(21-7-11-26-3-4-27-11)23(22-12)10-2-1-8(6-20-10)28(19,24)25/h1-2,6,11,21H,3-4,7H2,(H2,19,24,25)
AFXFXWPXBACPIP-UHFFFAOYSA-N
N[S](=O)(=O)C1=CC=C(N=C1)N1N=C(C(C#N)=C1NCC1OCCO1)C(F)(F)F
C14H13F3N6O4S
null
null
6-(4-cyano-5-{[(1,3-dioxolan-2-yl)methyl]amino}-3-(trifluoromethyl)-1H-pyrazol-1-yl)pyridine-3-sulfonamide
null
null
null
InChI=1S/C15H19N3O4S/c1-8-7-9(2)14(22-11(4)19)16-12(8)13-10(3)15(18(5)17-13)23(6,20)21/h7H,1-6H3
AFXGTFCWEACWPF-UHFFFAOYSA-N
CN1N=C(C(C)=C1[S](C)(=O)=O)C1=C(C)C=C(C)C(OC(C)=O)=N1
C15H19N3O4S
CN1N=C(C(C)=C1S(C)(=O)=O)C1=C(C)C=C(C)C(OC(C)=O)=N1
null
6-(5-methanesulfonyl-1,4-dimethyl-1H-pyrazol-3-yl)-3,5-dimethylpyridin-2-yl acetate
null
null
null
InChI=1S/C19H18Cl4N2O5/c1-9(2)17(26)29-7-5-24-15-13(22)11(20)12(21)14(23)16(15)25(19(24)28)6-8-30-18(27)10(3)4/h1,3,5-8H2,2,4H3
AFXHKKDQTFFCAU-UHFFFAOYSA-N
CC(=C)C(=O)OCCN1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)N(C1=O)CCOC(=O)C(=C)C
C19H18Cl4N2O5
CC(=C)C(=O)OCCN1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)N(C1=O)CCOC(=O)C(=C)C
2-[4,5,6,7-tetrachloro-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxobenzimidazol-1-yl]ethyl 2-methylprop-2-enoate
2-(4,5,6,7-tetrachloro-3-{2-[(2-methylprop-2-enoyl)oxy]ethyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethyl 2-methylprop-2-enoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002311","CHEMONTID:0000346","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0003626","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"gb":1,"ca":1,"us":1}
null
InChI=1S/C23H18BrCl2FN4OS/c1-3-13-9-22(20(27)11-17(13)14-7-15(25)10-16(26)8-14)33-12-18-19(24)5-4-6-21(18)31-23(32)30(2)28-29-31/h4-11H,3,12H2,1-2H3
AFXKNNVYQLLHQG-UHFFFAOYSA-N
CCC1=C(C=C(F)C(SCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)=C1)C1=CC(Cl)=CC(Cl)=C1
C23H18BrCl2FN4OS
null
null
1-{3-bromo-2-[({3',5'-dichloro-2-ethyl-5-fluoro-[1,1'-biphenyl]-4-yl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H14ClF7N4O4S/c1-33-21(35)34(32-31-33)14-3-2-4-17(39-22(28,29)30)12(14)9-36-15-6-5-10(7-11(15)18(24)25)16-8-13(23)19(37-16)38-20(26)27/h2-8,18,20H,9H2,1H3
AFXMFRQTBSYXCQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=CC(Cl)=C(OC(F)F)O2)C(F)F)C(SC(F)(F)F)=CC=C1
C22H14ClF7N4O4S
null
null
1-[2-({4-[4-chloro-5-(difluoromethoxy)furan-2-yl]-2-(difluoromethyl)phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H22Cl2N2O4/c1-3-7-27-18(25)15-5-4-6-16(15)23-19(26)20(2)11-17(24-28-20)12-8-13(21)10-14(22)9-12/h4-5,8-10,15-16H,3,6-7,11H2,1-2H3,(H,23,26)
AFXNWOJECVVWFU-UHFFFAOYSA-N
CCCOC(=O)C1C=CCC1NC(=O)C1(C)CC(=NO1)C1=CC(Cl)=CC(Cl)=C1
C20H22Cl2N2O4
null
null
propyl 5-[3-(3,5-dichlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-amido]cyclopent-2-ene-1-carboxylate
null
null
null
InChI=1S/C15H16Cl2F7N3O3S/c1-3-8(9-4-5-10(16)27-26-9)13(17,11(28)25-2)31(29,30)7-6-12(18,19)14(20,21)15(22,23)24/h4-5,8H,3,6-7H2,1-2H3,(H,25,28)
AFXPXFAJYYMRMY-UHFFFAOYSA-N
CCC(C1=CC=C(Cl)N=N1)C(Cl)(C(=O)NC)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C15H16Cl2F7N3O3S
null
null
2-chloro-3-(6-chloropyridazin-3-yl)-2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)-N-methylpentanamide
null
null
null
InChI=1S/C18H18OS/c1-2-20-18(12-13-18)17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
AFXQFRTYEAWMQZ-UHFFFAOYSA-N
CCSC1(CC1)C(=O)C1=CC=C(C=C1)C1=CC=CC=C1
C18H18OS
CCSC1(CC1)C(=O)C1=CC=C(C=C1)C1=CC=CC=C1
null
{[1,1'-biphenyl]-4-yl}[1-(ethylsulfanyl)cyclopropyl]methanone
null
null
null
InChI=1S/C20H19FO3S/c1-12-7-18-14(8-13-3-5-16(6-4-13)25(2)24)9-15(21)10-19(18)17(12)11-20(22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,23)
AFXREKQWHAPIDC-UHFFFAOYSA-N
CC1=C(CC(O)=O)C2=CC(F)=CC(CC3=CC=C(C=C3)[S](C)=O)=C2C1
C20H19FO3S
CC1=C(CC(O)=O)C2=CC(F)=CC(CC3=CC=C(C=C3)S(C)=O)=C2C1
2-[6-fluoro-2-methyl-4-[(4-methylsulfinylphenyl)methyl]-3H-inden-1-yl]acetic acid
2-{5-fluoro-7-[(4-methanesulfinylphenyl)methyl]-2-methyl-1H-inden-3-yl}acetic acid
null
{"us":2}
null
InChI=1S/C17H21ClF4N2O/c1-4-5-24(3)9-23-14-8-12(18)15(6-10(14)2)25-16(17(20,21)22)11-7-13(11)19/h6,8-9,11,13,16H,4-5,7H2,1-3H3
AFXVDAXZMOTNCQ-UHFFFAOYSA-N
CCCN(C)C=NC1=CC(Cl)=C(OC(C2CC2F)C(F)(F)F)C=C1C
C17H21ClF4N2O
null
null
N'-{5-chloro-2-methyl-4-[2,2,2-trifluoro-1-(2-fluorocyclopropyl)ethoxy]phenyl}-N-methyl-N-propylmethanimidamide
null
null
null
InChI=1S/C21H25BF3NO2/c1-6-16(15-10-8-7-9-11-15)17-14-26(13-12-18(17)21(23,24)25)22-27-19(2,3)20(4,5)28-22/h6-13,16H,1,14H2,2-5H3/t16-/m1/s1
AFXZTMUBGWSKNG-MRXNPFEDSA-N
CC1(C)OB(OC1(C)C)N1CC([C@H](C=C)C2=CC=CC=C2)=C(C=C1)C(F)(F)F
C21H25BF3NO2
null
null
3-[(1R)-1-phenylprop-2-en-1-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1,2-dihydropyridine
null
null
null
InChI=1S/C78H124N22O19/c1-42(2)32-55(97-72(113)59(36-49-37-84-41-88-49)95-66(107)51(81)40-101)71(112)93-54(22-16-30-85-78(82)83)69(110)92-53(21-13-15-29-80)70(111)96-56(33-43(3)4)73(114)98-63(44(5)6)76(117)100-31-17-23-60(100)75(116)87-39-62(105)91-57(34-47-18-10-9-11-19-47)67(108)86-38-61(104)90-52(20-12-14-28-79)68(1...
AFYCRSKLEWXHDG-YEIXFQPESA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C78H124N22O19
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]hexanamido]-4-methylpentanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acet...
null
null
null
InChI=1S/C19H17FN2O4/c1-12-8-15(10-16(9-12)25-13(2)23)22(3)19(24)18(20)26-17-7-5-4-6-14(17)11-21/h4-10,18H,1-3H3
AFYCUKXFZGOUHG-UHFFFAOYSA-N
CN(C(=O)C(F)OC1=C(C=CC=C1)C#N)C1=CC(OC(C)=O)=CC(C)=C1
C19H17FN2O4
null
null
3-[2-(2-cyanophenoxy)-2-fluoro-N-methylacetamido]-5-methylphenyl acetate
null
null
null
InChI=1S/C29H32N2OP.C5H5.Fe/c1-23(31-21-20-30-22-28(32)24-12-5-2-6-13-24)27-18-11-19-29(27)33(25-14-7-3-8-15-25)26-16-9-4-10-17-26;1-2-4-5-3-1;/h2-19,23,28,30-32H,20-22H2,1H3;1-5H;/q2*-1;+2/t23-,28-;;/m0../s1
AFYDEPFBCSPKLZ-JQEZFIGASA-N
[Fe++]123456789[CH]%10=[CH]1[CH]2=[CH]3[CH-]4%10.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]51[C]6(=[CH]7[C]8([H])=[C]91[H])[C@@H](NCCNC[C@@H](C1=CC=CC=C1)O)C |wU:26.52,wD:32.51,24.36,22.32,c:1,5,10,12,14,20,22,47,49,t:18,45,@@:22,24,(11.26,7.34,;9.97,3.4,;12.44,3.4,;14.58,2.17,;11.18,,;7.84,2.17,;17.26,13.57,;17.26,15.11,;18.6,15...
C34H37FeN2OP
null
null
6'-(diphenylphosphanyl)-5'-[(1S)-1-[(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)amino]ethyl]-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C19H22F4N2O2/c1-10-2-5-12(6-3-10)25-18(27)16-14(9-24-17(16)26)13-7-4-11(8-15(13)20)19(21,22)23/h4,7-8,10,12,14,16H,2-3,5-6,9H2,1H3,(H,24,26)(H,25,27)
AFYFFNRCCYWCDU-UHFFFAOYSA-N
CC1CCC(CC1)NC(=O)C1C(CNC1=O)C1=C(F)C=C(C=C1)C(F)(F)F
C19H22F4N2O2
null
null
4-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methylcyclohexyl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C31H37NO3/c1-33-27-14-16-29-25(21-27)11-15-28(22-7-5-4-6-8-22)30(29)23-9-12-26(13-10-23)32-19-17-24(18-20-32)31(34-2)35-3/h4-10,12-14,16,21,24,28,30-31H,11,15,17-20H2,1-3H3/t28-,30+/m1/s1
AFYHBUYAZOKMDM-UUZOHGHPSA-N
COC(OC)C1CCN(CC1)C1=CC=C(C=C1)[C@H]1[C@H](CCC2=CC(OC)=CC=C12)C1=CC=CC=C1
C31H37NO3
null
null
4-(dimethoxymethyl)-1-{4-[(1R,2S)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl}piperidine
null
null
null
InChI=1S/C47H64N8O7/c1-46(2,3)61-44(59)51-30-16-12-23-34(48)42(57)54-37(26-14-18-31-52-45(60)62-47(4,5)6)43(58)53-35-24-11-10-22-33(35)40(55-38-27-15-19-29-50-38)39(36-25-13-17-28-49-36)41(56)32-20-8-7-9-21-32/h7-11,13,15,17,19-22,24-25,27-29,34,37,39-41,56H,12,14,16,18,23,26,30-31,48H2,1-6H3,(H,50,55)(H,51,59)(H,52,60...
AFYIEOJPAUYNOZ-ZMKCTRPYSA-N
CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NC1=C(C=CC=C1)C(NC1=CC=CC=N1)C(C(O)C1=CC=CC=C1)C1=CC=CC=N1
C47H64N8O7
CC(C)(C)OC(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC1=C(C=CC=C1)C(NC1=CC=CC=N1)C(C(O)C1=CC=CC=C1)C1=CC=CC=N1
null
tert-butyl N-[(5S)-5-amino-5-{[(1S)-5-{[(tert-butoxy)carbonyl]amino}-1-({2-[3-hydroxy-3-phenyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)amino]propyl]phenyl}carbamoyl)pentyl]carbamoyl}pentyl]carbamate
null
null
null
InChI=1S/C19H13F9IN7O3S2/c1-4-41(38,39)14-10(31-8-5-7(29)30-6-36(8)14)9-13(37)34(2)12-11(32-9)33-15(35(12)3)40-19(27,28)17(22,23)16(20,21)18(24,25)26/h5-6H,4H2,1-3H3
AFYJAZCPOUDQJE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)N=CN12)C1=NC2=C(N(C)C(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=N2)N(C)C1=O
C19H13F9IN7O3S2
null
null
5-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-c]pyrimidin-2-yl]-1,7-dimethyl-2-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfanyl]-1H,6H,7H-imidazo[4,5-b]pyrazin-6-one
null
null
null
InChI=1S/C28H25BrN8O3/c29-21-14-32-37(15-21)10-9-36-16-24(28(38)33-22-6-2-5-20(12-22)27(31)35-40)23-13-18(7-8-25(23)36)17-3-1-4-19(11-17)26(30)34-39/h1-8,11-16,39-40H,9-10H2,(H2,30,34)(H2,31,35)(H,33,38)
AFYMJMCXMDFKMT-UHFFFAOYSA-N
C1=CC(=CC(=C1)/C(=N/O)/N)C2=CC3=C(C=C2)N(C=C3C(=O)NC4=CC=CC(=C4)/C(=N/O)/N)CCN5C=C(C=N5)Br
C28H25BrN8O3
C1=CC(=CC(=C1)C(=NO)N)C2=CC3=C(C=C2)N(C=C3C(=O)NC4=CC=CC(=C4)C(=NO)N)CCN5C=C(C=N5)Br
1-[2-(4-bromopyrazol-1-yl)ethyl]-N,5-bis[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]indole-3-carboxamide
1-[2-(4-bromo-1H-pyrazol-1-yl)ethyl]-N,5-bis[3-(N-hydroxycarbamimidoyl)phenyl]-1H-indole-3-carboxamide
null
null
null
InChI=1S/C26H38O8Si/c1-13-18(27)32-17-16(34-35(8,9)22(5,6)7)24-15-12-14(21(2,3)4)23(24)10-11-30-20(23)33-26(24,19(28)31-15)25(13,17)29/h10-11,13-17,20,29H,12H2,1-9H3/t13-,14+,15-,16?,17+,20+,23-,24+,25-,26-/m1/s1
AFYRKJCSZCOONW-FLIIHHHHSA-N
[H][C@]12C[C@@H](C(C)(C)C)[C@]34C=CO[C@@]3([H])O[C@@]3(C(=O)O1)[C@@]1(O)[C@H](C)C(=O)O[C@@]1([H])C(O[Si](C)(C)C(C)(C)C)[C@@]243
C26H38O8Si
[H]C12CC(C(C)(C)C)C34C=COC3([H])OC3(C(=O)O1)C1(O)C(C)C(=O)OC1([H])C(O[Si](C)(C)C(C)(C)C)C243
null
(1R,3S,7R,8S,10R,11S,13S,16S,17R)-8-tert-butyl-12-[(tert-butyldimethylsilyl)oxy]-17-hydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0¹,¹¹.0³,⁷.0⁷,¹¹.0¹³,¹⁷]nonadec-5-ene-15,18-dione
null
null
null
InChI=1S/C31H38ClN7O3/c1-21(22-8-10-23(32)11-9-22)35-30-24-18-26(36-29(40)7-4-12-37(2)3)27(19-25(24)33-20-34-30)38-13-15-39(16-14-38)31(41)28-6-5-17-42-28/h4,7-11,18-21,28H,5-6,12-17H2,1-3H3,(H,36,40)(H,33,34,35)/b7-4+
AFYSOFVKVXBPTQ-QPJJXVBHSA-N
CC(NC1=NC=NC2=C1C=C(NC(=O)\C=C\CN(C)C)C(=C2)N1CCN(CC1)C(=O)C1CCCO1)C1=CC=C(Cl)C=C1
C31H38ClN7O3
CC(NC1=NC=NC2=C1C=C(NC(=O)C=CCN(C)C)C(=C2)N1CCN(CC1)C(=O)C1CCCO1)C1=CC=C(Cl)C=C1
null
(2E)-N-(4-{[1-(4-chlorophenyl)ethyl]amino}-7-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
null
null
null
InChI=1S/C18H15ClF7NO2S/c1-2-7-30(28)15-10-27-6-5-11(15)9-16(20,21)12-3-4-14(13(19)8-12)29-18(25,26)17(22,23)24/h3-6,8,10H,2,7,9H2,1H3
AFYUOZSBWXUQFG-UHFFFAOYSA-N
CCC[S](=O)C1=CN=CC=C1CC(F)(F)C1=CC(Cl)=C(OC(F)(F)C(F)(F)F)C=C1
C18H15ClF7NO2S
null
null
4-{2-[3-chloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-2,2-difluoroethyl}-3-(propane-1-sulfinyl)pyridine
null
null
null
InChI=1S/C17H27N3OS/c21-5-3-1-2-4-20-15(18-19-16(20)22)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14,21H,1-11H2,(H,19,22)
AFYYOMXUNXERQE-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)(C3)C4=NNC(=S)N4CCCCCO
C17H27N3OS
C1C2CC3CC1CC(C2)(C3)C4=NNC(=S)N4CCCCCO
3-(1-adamantyl)-4-(5-hydroxypentyl)-1H-1,2,4-triazole-5-thione
3-(adamantan-1-yl)-4-(5-hydroxypentyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
{"alternativeParents":["CHEMONTID:0004461","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0000004","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass...
{"de":1,"ep":3,"jp":2,"us":2,"wo":2}
null