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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C21H22ClN3O2.C20H16N4O3/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16;1-27-16-6-4-5-15(9-16)18-19(25)23-8-3-2-7-17(23)24(20(18)26)12-14-10-21-13-22-11-14/h5-12H,4,13H2,1-3H3,(H,23,26);2-11,13H,12H2,1H3
AKWVEGLXPKBJIY-UHFFFAOYSA-N
CCC1=NN(C)C(C(=O)NCC2=CC=C(OC3=CC=C(C)C=C3)C=C2)=C1Cl.COC1=CC=CC(=C1)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=CN=C2)C1=O
C41H38ClN7O5
null
null
3-(3-methoxyphenyl)-2,4-dioxo-1-[(pyrimidin-5-yl)methyl]-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide; 4-chloro-3-ethyl-1-methyl-N-{[4-(4-methylphenoxy)phenyl]methyl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C24H21ClF4N4O4S/c1-12(2)37-19-7-5-6-18(33-23(34)32(3)30-31-33)14(19)10-36-20-9-17(26)13(8-16(20)25)21-15(24(27,28)29)11-38-22(21)35-4/h5-9,11-12H,10H2,1-4H3
AKWVNNYBGSSSMD-UHFFFAOYSA-N
COC1=C(C(=CS1)C(F)(F)F)C1=C(F)C=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C(Cl)=C1
C24H21ClF4N4O4S
null
null
1-[2-({2-chloro-5-fluoro-4-[2-methoxy-4-(trifluoromethyl)thiophen-3-yl]phenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C94H121N23O26/c1-49(2)78(92(141)117-79(51(4)118)93(142)143)116-84(133)63(30-33-72(96)120)107-80(129)50(3)104-82(131)64(32-35-76(125)126)110-86(135)66(38-53-19-10-6-11-20-53)112-89(138)69(41-56-45-101-60-24-15-14-23-59(56)60)114-91(140)71(43-77(127)128)115-88(137)68(40-55-26-28-58(119)29-27-55)111-87(136)67(39-...
AKWXURLPVVCMGC-BQYLHVFCSA-N
CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)C(=O)N[C@@H]([C@...
C94H121N23O26
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]...
null
null
null
InChI=1S/C24H25F2NO3/c25-18-3-1-2-15(10-18)16-4-5-19(27-14-16)6-7-21-20-12-22(26)23(28)11-17(20)13-24(21)29-8-9-30-24/h1-7,10,14,17,20-23,28H,8-9,11-13H2/b7-6+/t17-,20+,21-,22-,23-/m0/s1
AKWZQYMUNMEBMZ-IWQDNGJVSA-N
[H][C@]12CC3(OCCO3)[C@@H](\C=C\C3=CC=C(C=N3)C3=CC(F)=CC=C3)[C@]1([H])C[C@H](F)[C@@H](O)C2
C24H25F2NO3
[H]C12CC3(OCCO3)C(C=CC3=CC=C(C=N3)C3=CC(F)=CC=C3)C1([H])CC(F)C(O)C2
null
(3'S,3'aR,5'S,6'S,7'aS)-5'-fluoro-3'-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-octahydrospiro[1,3-dioxolane-2,2'-inden]-6'-ol
null
null
null
InChI=1S/C20H19F3N6O4S/c1-3-34(31,32)14-4-5-15(29-11-24-12(2)26-29)25-17(14)27-10-19(7-8-19)28-9-6-13(16(28)18(27)30)33-20(21,22)23/h4-6,9,11H,3,7-8,10H2,1-2H3
AKWZWMLTQUZEGV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)N1C=NC(C)=N1)N1CC2(CC2)N2C=CC(OC(F)(F)F)=C2C1=O
C20H19F3N6O4S
null
null
2'-[3-(ethanesulfonyl)-6-(3-methyl-1H-1,2,4-triazol-1-yl)pyridin-2-yl]-8'-(trifluoromethoxy)-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-pyrrolo[1,2-a]pyrazin]-1'-one
null
null
null
InChI=1S/C12H11ClN2O2S/c13-10-6-8-12(9-7-10)18(16,17)15-14-11-4-2-1-3-5-11/h1-9,14-15H
AKXACQOTBMXZOH-UHFFFAOYSA-N
ClC1=CC=C(C=C1)[S](=O)(=O)NNC1=CC=CC=C1
C12H11ClN2O2S
C1=CC=C(C=C1)NNS(=O)(=O)C2=CC=C(C=C2)Cl
4-chloro-N'-phenylbenzenesulfonohydrazide
4-chloro-N'-phenylbenzene-1-sulfonohydrazide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000113","CHEMONTID:0001099","CHEMONTID:0002959","CHEMONTID:0003138","CHEMONTID:0001030","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzenesulfonamide","Benzenesulfonyl...
null
null
InChI=1S/C17H18ClN3O3.ClH/c18-15-11-13(7-8-16(22)21-23)12-20-17(15)19-9-4-10-24-14-5-2-1-3-6-14;/h1-3,5-8,11-12,23H,4,9-10H2,(H,19,20)(H,21,22);1H/b8-7+;
AKXBDVDUUZGDKN-USRGLUTNSA-N
C1=CC=C(C=C1)OCCCNC2=C(C=C(C=N2)/C=C/C(=O)NO)Cl.Cl
C17H19Cl2N3O3
C1=CC=C(C=C1)OCCCNC2=C(C=C(C=N2)C=CC(=O)NO)Cl.Cl
(E)-3-[5-chloro-6-(3-phenoxypropylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
(2E)-3-{5-chloro-6-[(3-phenoxypropyl)amino]pyridin-3-yl}-N-hydroxyprop-2-enamide hydrochloride
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000283","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000376","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000...
null
null
InChI=1S/C27H35ClFNO2S2/c1-6-8-9-22(16-19(3)7-2)34-27(30-20-10-12-23(28)24(29)17-20)14-15-33-21-11-13-25(31-4)26(18-21)32-5/h10-15,17-19,22H,6-9,16H2,1-5H3/b15-14+,30-27?
AKXCLKDZJYZTIE-SKMJJSSCSA-N
CCCCC(CC(C)CC)SC(\C=C\SC1=CC(OC)=C(OC)C=C1)=NC1=CC(F)=C(Cl)C=C1
C27H35ClFNO2S2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-3-[(3,4-dimethoxyphenyl)sulfanyl]-1-[(3-methylnonan-5-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C29H38ClN7O4S/c1-18-10-12-22(42(40,41)36(3)4)16-23(18)33-28(39)25(14-20-8-6-5-7-9-20)34-29(31)35-27(38)17-37-19(2)32-24-15-21(30)11-13-26(24)37/h10-13,15-16,20,25H,5-9,14,17H2,1-4H3,(H,33,39)(H3,31,34,35,38)/t25-/m1/s1
AKXHOUSCNLFWIV-RUZDIDTESA-N
CN(C)[S](=O)(=O)C1=CC=C(C)C(NC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)CN2C(C)=NC3=CC(Cl)=CC=C23)=C1
C29H38ClN7O4S
null
null
(2R)-2-({[2-(5-chloro-2-methyl-1H-1,3-benzodiazol-1-yl)acetamido]methanimidoyl}amino)-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
null
null
null
InChI=1S/C14H10BrN7O2/c1-22-12(20-21-14(22)23-2)10-11(8(5-16)3-4-17-10)24-13-18-6-9(15)7-19-13/h3-4,6-7H,1-2H3
AKXJHXDPHBDUEU-UHFFFAOYSA-N
COC1=NN=C(N1C)C1=C(OC2=NC=C(Br)C=N2)C(=CC=N1)C#N
C14H10BrN7O2
null
null
3-[(5-bromopyrimidin-2-yl)oxy]-2-(5-methoxy-4-methyl-4H-1,2,4-triazol-3-yl)pyridine-4-carbonitrile
null
null
null
InChI=1S/C18H19N3O3S2/c1-11-10-25-18(26-11)5-2-13(8-18)21-15(12-3-6-19-7-4-12)20-9-14(16(21)22)17(23)24/h3-4,6-7,9,11,13H,2,5,8,10H2,1H3,(H,23,24)
AKXKRZVWYWQJQD-UHFFFAOYSA-N
CC1CSC2(CCC(C2)N2C(=O)C(=CN=C2C2=CC=NC=C2)C(O)=O)S1
C18H19N3O3S2
null
null
1-{2-methyl-1,4-dithiaspiro[4.4]nonan-7-yl}-6-oxo-2-(pyridin-4-yl)-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C23H23ClN4O2S2/c1-13-7-6-8-19(28-23(29)27(4)25-26-28)17(13)11-30-20-9-14(2)16(10-18(20)24)22-15(3)21(31-5)12-32-22/h6-10,12H,11H2,1-5H3
AKXNNQFGSPEYEX-UHFFFAOYSA-N
CSC1=CSC(=C1C)C1=CC(Cl)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1C
C23H23ClN4O2S2
null
null
1-[2-({2-chloro-5-methyl-4-[3-methyl-4-(methylsulfanyl)thiophen-2-yl]phenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H23F4N3O4S/c1-5-33-16-7-8-17(30(32)22(31)35-4)15(11-16)12-34-18-9-6-14(10-13(18)2)20-19(23(25,26)27)21(24)29(3)28-20/h6-11,32H,5,12H2,1-4H3
AKXPITRAPVEREM-UHFFFAOYSA-N
CCOC1=CC(COC2=C(C)C=C(C=C2)C2=NN(C)C(F)=C2C(F)(F)F)=C(C=C1)N(O)C(=O)SC
C23H23F4N3O4S
null
null
N-[4-ethoxy-2-({4-[5-fluoro-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)phenyl]-N-hydroxy(methylsulfanyl)formamide
null
null
null
InChI=1S/C12H18N2O5/c1-12(2,10(15)18-5)7-19-11-13-8(16-3)6-9(14-11)17-4/h6H,7H2,1-5H3
AKXRQOPCLOSNSY-UHFFFAOYSA-N
COC(=O)C(C)(C)COC1=NC(OC)=CC(OC)=N1
C12H18N2O5
null
null
methyl 3-[(4,6-dimethoxypyrimidin-2-yl)oxy]-2,2-dimethylpropanoate
null
null
null
InChI=1S/C22H29NO3S/c1-5-12-22(24)20-13-17(15(2)3)8-9-18(20)14-21(22)23-27(25,26)19-10-6-16(4)7-11-19/h6-11,13,15,21,23-24H,5,12,14H2,1-4H3/t21-,22-/m0/s1
AKXSNUIEJGEUGD-VXKWHMMOSA-N
CCC[C@]1([C@H](CC2=C1C=C(C=C2)C(C)C)NS(=O)(=O)C3=CC=C(C=C3)C)O
C22H29NO3S
CCCC1(C(CC2=C1C=C(C=C2)C(C)C)NS(=O)(=O)C3=CC=C(C=C3)C)O
N-[(2S,3S)-3-hydroxy-5-propan-2-yl-3-propyl-1,2-dihydroinden-2-yl]-4-methylbenzenesulfonamide
N-[(1S,2S)-1-hydroxy-6-(propan-2-yl)-1-propyl-2,3-dihydro-1H-inden-2-yl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C24H26N4O4/c1-6-18-11-10-13-19(15-18)22(28-32-7-2)17(3)26-25-16-20-12-8-9-14-21(20)23(27-31-5)24(29)30-4/h6,8-16H,1,7H2,2-5H3/b25-16+,26-17+,27-23+,28-22-
AKXTVXZUURGREQ-XVELKIRCSA-N
CCO\N=C(\C(\C)=N\N=C\C1=C(C=CC=C1)/C(=N\OC)/C(=O)OC)/C1=CC(C=C)=CC=C1
C24H26N4O4
CCON=C(C(C)=NN=CC1=C(C=CC=C1)C(=NOC)C(=O)OC)C1=CC(C=C)=CC=C1
null
methyl (2E)-2-{2-[(1E)-[(E)-2-[(1E)-1-(3-ethenylphenyl)-1-(ethoxyimino)propan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C22H19ClF3N7O2/c23-14-7-13(19(27)28)8-15(9-14)33-16(10-17(31-33)22(24,25)26)20(34)30-18-4-3-12(11-29-18)21(35)32-5-1-2-6-32/h3-4,7-11H,1-2,5-6H2,(H3,27,28)(H,29,30,34)
AKXUGUBUEUMPMD-UHFFFAOYSA-N
NC(=N)C1=CC(Cl)=CC(=C1)N1N=C(C=C1C(=O)NC1=CC=C(C=N1)C(=O)N1CCCC1)C(F)(F)F
C22H19ClF3N7O2
null
null
1-(3-carbamimidoyl-5-chlorophenyl)-N-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C28H32N2O.C2H2O4/c31-28(23-27(25-14-6-2-7-15-25)26-16-8-3-9-17-26)30-21-19-29(20-22-30)18-10-13-24-11-4-1-5-12-24;3-1(4)2(5)6/h1-9,11-12,14-17,27H,10,13,18-23H2;(H,3,4)(H,5,6)
AKYCLENAWWEGJC-UHFFFAOYSA-N
OC(=O)C(O)=O.O=C(CC(C1=CC=CC=C1)C1=CC=CC=C1)N1CCN(CCCC2=CC=CC=C2)CC1
C30H34N2O5
null
null
3,3-diphenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one; oxalic acid
null
null
null
InChI=1S/C25H41N5O4/c1-15(2)28-21-19(12-27-30(21)6-5-24(3,4)13-31)22(32)29-20-17-7-16-8-18(20)11-25(9-16,10-17)14-34-23(26)33/h12,15-18,20,28,31H,5-11,13-14H2,1-4H3,(H2,26,33)(H,29,32)/t16?,17-,18+,20-,25?
AKYDRIYUMKJWIC-XDXJKYOLSA-N
[H][C@]12CC3C[C@]([H])(CC(COC(N)=O)(C3)C1)[C@H]2NC(=O)C1=C(NC(C)C)N(CCC(C)(C)CO)N=C1
C25H41N5O4
[H]C12CC3CC([H])(CC(COC(N)=O)(C3)C1)C2NC(=O)C1=C(NC(C)C)N(CCC(C)(C)CO)N=C1
null
[(3R,4s,5S)-4-[1-(4-hydroxy-3,3-dimethylbutyl)-5-[(propan-2-yl)amino]-1H-pyrazole-4-amido]adamantan-1-yl]methyl carbamate
null
null
null
InChI=1S/C17H15Cl2N3S/c1-11(12-6-4-3-5-7-12)23-17-21-20-16(22(17)2)13-8-9-14(18)15(19)10-13/h3-11H,1-2H3
AKYFZIHWDNBBAK-UHFFFAOYSA-N
CC(SC1=NN=C(N1C)C1=CC(Cl)=C(Cl)C=C1)C1=CC=CC=C1
C17H15Cl2N3S
null
null
3-(3,4-dichlorophenyl)-4-methyl-5-[(1-phenylethyl)sulfanyl]-4H-1,2,4-triazole
null
null
null
InChI=1S/2C13H13N2.C11H7OS2.Ir/c2*1-10(2)12-8-9-13(15-14-12)11-6-4-3-5-7-11;13-11(14)12-10-7-3-5-8-4-1-2-6-9(8)10;/h2*3-6,8-10H,1-2H3;1-7H;/q3*-1;+3
AKYHXKGMKJBCLQ-UHFFFAOYSA-N
CC(C)C1=CC=C2C3=CC=CC=[C-]3[Ir+3]34([S-]C(OC5=CC=CC6=C5C=CC=C6)=[S]3)([C-]3=CC=CC=C3C3=CC=C(N=[N]43)C(C)C)[N]2=N1 |c:9,11,20,22,25,27,29,34,36,41,51,t:3,5,7,18,32,39,43,(16.03,8.82,;14.87,8.15,;14.87,6.82,;13.72,8.82,;13.72,10.37,;12.39,11.15,;11.06,10.37,;9.73,11.15,;9.73,12.7,;8.4,13.47,;7.07,12.7,;7.07,11.15,;8.4,10...
C37H33IrN4OS2
null
null
null
null
null
null
InChI=1S/C15H18O5/c1-2-3-6-19-13(16)10-7-8-4-5-9(10)12-11(8)14(17)20-15(12)18/h4-5,8-12H,2-3,6-7H2,1H3
AKYLPJQTQJDVDF-UHFFFAOYSA-N
CCCCOC(=O)C1CC2C=CC1C1C2C(=O)OC1=O
C15H18O5
CCCCOC(=O)C1CC2C=CC1C1C2C(=O)OC1=O
null
butyl 3,5-dioxo-4-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-8-carboxylate
null
null
null
InChI=1S/C13H9FN4O3/c1-19-9-4-16-13(17-5-9)21-11-2-8(14)3-15-12(11)10-6-20-7-18-10/h2-7H,1H3
AKYNDMQYWVFEEZ-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC(F)=C2)C2=COC=N2)N=C1
C13H9FN4O3
null
null
2-{[5-fluoro-2-(1,3-oxazol-4-yl)pyridin-3-yl]oxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C9H13N3/c1-7-4-9(11-6-10-3)5-8(2)12-7/h4-6H,1-3H3,(H,10,11,12)
AKYRILQJPWXBPV-UHFFFAOYSA-N
CC1=CC(=CC(=N1)C)NC=NC
C9H13N3
CC1=CC(=CC(=N1)C)NC=NC
N-(2,6-dimethyl-4-pyridinyl)-N'-methylmethanimidamide
N'-(2,6-dimethylpyridin-4-yl)-N-methylmethanimidamide
null
null
null
InChI=1S/C25H21NO2/c1-18-10-11-20(27)15-23(18)24-16-21(28-17-19-7-3-2-4-8-19)12-13-22(24)25-9-5-6-14-26-25/h2-16,27H,17H2,1H3
AKYYTKCPSXLLGT-UHFFFAOYSA-N
CC1=C(C=C(O)C=C1)C1=C(C=CC(OCC2=CC=CC=C2)=C1)C1=CC=CC=N1
C25H21NO2
null
null
5'-(benzyloxy)-6-methyl-2'-(pyridin-2-yl)-[1,1'-biphenyl]-3-ol
null
null
null
InChI=1S/C16H11F3N4O6S2/c1-31(28,29)13-4-9(6-21-25)7-23(26)14(13)22-8-20-12-3-2-10(5-11(12)15(22)24)30(27)16(17,18)19/h2-8,25H,1H3
AKZBUANTSKCNBR-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N2C=NC3=CC=C(C=C3C2=O)[S](=O)C(F)(F)F)[N](=O)=CC(C=NO)=C1
C16H11F3N4O6S2
null
null
3-{5-[(hydroxyimino)methyl]-3-methanesulfonyl-1-oxo-1λ⁵-pyridin-2-yl}-6-trifluoromethanesulfinyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C26H23F6N5O2S/c1-4-14-11-23(18(27)12-15(14)20-10-9-17(26(30,31)32)19(5-2)33-20)40-13-16-21(37-25(38)36(3)34-35-37)7-6-8-22(16)39-24(28)29/h6-12,24H,4-5,13H2,1-3H3
AKZFMELXUKRLIL-UHFFFAOYSA-N
CCC1=C(C=C(F)C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)=C1)C1=CC=C(C(CC)=N1)C(F)(F)F
C26H23F6N5O2S
null
null
1-[3-(difluoromethoxy)-2-[({5-ethyl-4-[6-ethyl-5-(trifluoromethyl)pyridin-2-yl]-2-fluorophenyl}sulfanyl)methyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H14BrCl2N3O2S/c25-19-9-4-10-29-21(19)30(13-16-12-28-24(27)33-16)23(32)20(22(29)31)18-8-2-1-7-17(18)14-5-3-6-15(26)11-14/h1-12H,13H2
AKZHIIKJRICYCO-UHFFFAOYSA-N
ClC1=NC=C(C[N+]2=C3N(C=CC=C3Br)C(=O)[C-](C2=O)C2=C(C=CC=C2)C2=CC(Cl)=CC=C2)S1
C24H14BrCl2N3O2S
null
null
9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-{3'-chloro-[1,1'-biphenyl]-2-yl}-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C14H13NO/c1-11(15-16)6-7-12-8-9-13-4-2-3-5-14(13)10-12/h2-10,16H,1H3
AKZIJOIXHQLYJS-UHFFFAOYSA-N
CC(C=CC1=CC2=C(C=CC=C2)C=C1)=NO
C14H13NO
null
null
N-[4-(naphthalen-2-yl)but-3-en-2-ylidene]hydroxylamine
null
null
null
InChI=1S/C19H26BrNO3/c1-5-6-7-8-12-17(20)15-10-9-11-16(13-15)21(2)18(14-23-3)19(22)24-4/h9-14H,5-8H2,1-4H3/b17-12+,18-14+
AKZIWFONPQGMNZ-NXGXIAAHSA-N
CCCCC\C=C(\Br)C1=CC=CC(=C1)N(C)C(=C\OC)\C(=O)OC
C19H26BrNO3
null
null
methyl (2E)-2-({3-[(1E)-1-bromohept-1-en-1-yl]phenyl}(methyl)amino)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C15H11BrN4O4S/c1-8(21)23-10-3-4-17-12(14-11(22-2)7-20-25-14)13(10)24-15-18-5-9(16)6-19-15/h3-7H,1-2H3
AKZJPQWRXSOKTK-UHFFFAOYSA-N
COC1=C(SN=C1)C1=C(OC2=NC=C(Br)C=N2)C(OC(C)=O)=CC=N1
C15H11BrN4O4S
null
null
3-[(5-bromopyrimidin-2-yl)oxy]-2-(4-methoxy-1,2-thiazol-5-yl)pyridin-4-yl acetate
null
null
null
InChI=1S/C21H19Cl2N3O2/c1-12-8-14(11-28-3)9-13(2)19(12)26-21(27)20-24-7-6-18(25-20)16-10-15(22)4-5-17(16)23/h4-10H,11H2,1-3H3,(H,26,27)
AKZKUBTUPVDWBW-UHFFFAOYSA-N
CC1=CC(=CC(=C1NC(=O)C2=NC=CC(=N2)C3=C(C=CC(=C3)Cl)Cl)C)COC
C21H19Cl2N3O2
CC1=CC(=CC(=C1NC(=O)C2=NC=CC(=N2)C3=C(C=CC(=C3)Cl)Cl)C)COC
4-(2,5-dichlorophenyl)-N-[4-(methoxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
4-(2,5-dichlorophenyl)-N-[4-(methoxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
null
null
null
InChI=1S/C25H21ClF2N2O4S/c1-33-25-22(27)12-16(15-30-25)20(14-29)19(18-8-5-9-21(26)24(18)28)13-23(31)34-10-11-35(32)17-6-3-2-4-7-17/h2-9,12,15,19-20H,10-11,13H2,1H3/t19-,20-,35?/m1/s1
AKZMQVPLAOINPR-CNCKIVLJSA-N
COC1=NC=C(C=C1F)[C@@H](C#N)[C@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)C1=C(F)C(Cl)=CC=C1
C25H21ClF2N2O4S
COC1=NC=C(C=C1F)C(C#N)C(CC(=O)OCCS(=O)C1=CC=CC=C1)C1=C(F)C(Cl)=CC=C1
null
2-(benzenesulfinyl)ethyl (3S,4S)-3-(3-chloro-2-fluorophenyl)-4-cyano-4-(5-fluoro-6-methoxypyridin-3-yl)butanoate
null
null
null
InChI=1S/C33H57BrO10/c1-15-40-25(35)20(2)16-21(26(36)41-30(3,4)5)17-22(27(37)42-31(6,7)8)18-23(28(38)43-32(9,10)11)19-24(34)29(39)44-33(12,13)14/h20-24H,15-19H2,1-14H3
AKZPUMWPBPVDKF-UHFFFAOYSA-N
CCOC(=O)C(C)CC(CC(CC(CC(Br)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
C33H57BrO10
CCOC(=O)C(C)CC(CC(CC(CC(Br)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
null
1,3,5,7-tetra-tert-butyl 9-ethyl 1-bromo-9-methylnonane-1,3,5,7,9-pentacarboxylate
null
null
null
InChI=1S/C16H17N3O3/c1-11-4-3-9-17-14(11)7-5-13-6-8-15(18-12(2)20)16(10-13)19(21)22/h3-4,6,8-10H,5,7H2,1-2H3,(H,18,20)
AKZUMAPGACMOEH-UHFFFAOYSA-N
CC1=C(N=CC=C1)CCC2=CC(=C(C=C2)NC(=O)C)[N+](=O)[O-]
C16H17N3O3
CC1=C(N=CC=C1)CCC2=CC(=C(C=C2)NC(=O)C)[N+](=O)[O-]
N-[4-[2-(3-methyl-2-pyridinyl)ethyl]-2-nitrophenyl]acetamide
N-{4-[2-(3-methylpyridin-2-yl)ethyl]-2-nitrophenyl}acetamide
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004506","CHEMONTID:0004612","CHEMONTID:0004152","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"de":1,"ep":2,"us":1}
null
InChI=1S/C20H24F3N5O/c1-10(29)5-6-15-16(11(2)21)7-14(8-17(15)12(3)22)9-25-20-27-18(13(4)23)26-19(24)28-20/h7-8,10-13,29H,9H2,1-4H3,(H3,24,25,26,27,28)
AKZVNZPSPJXQIJ-UHFFFAOYSA-N
CC(O)C#CC1=C(C=C(CNC2=NC(N)=NC(=N2)C(C)F)C=C1C(C)F)C(C)F
C20H24F3N5O
null
null
4-[4-({[4-amino-6-(1-fluoroethyl)-1,3,5-triazin-2-yl]amino}methyl)-2,6-bis(1-fluoroethyl)phenyl]but-3-yn-2-ol
null
null
null
InChI=1S/C63H45NS2/c1-4-19-57-52(12-1)53-13-2-5-20-58(53)63(57,45-28-34-60-43(38-45)36-37-65-60)44-26-22-40(23-27-44)41-24-29-46(30-25-41)64(47-31-35-62-56(39-47)55-14-3-6-21-61(55)66-62)59-33-32-51(50-17-9-18-54(50)59)49-16-8-11-42-10-7-15-48(42)49/h1-6,8,11-14,16,19-39H,7,9-10,15,17-18H2
AKZWPECNVDDFJH-UHFFFAOYSA-N
C1CC2=CC=CC(=C2C1)C1=C2CCCC2=C(C=C1)N(C1=CC=C(C=C1)C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C2SC=CC2=C1)C1=CC=C2SC3=CC=CC=C3C2=C1
C63H45NS2
null
null
N-{4'-[9-(1-benzothiophen-5-yl)-9H-fluoren-9-yl]-[1,1'-biphenyl]-4-yl}-N-{1H,1'H,2H,2'H,3H,3'H-[4,4'-biinden]-7-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C16H14O2/c1-3-16(13-7-5-4-6-8-13)18-15-11-9-14(17-2)10-12-15/h1,4-12,16H,2H3
ALAAOQGOJBCBQO-UHFFFAOYSA-N
COC1=CC=C(OC(C#C)C2=CC=CC=C2)C=C1
C16H14O2
null
null
1-methoxy-4-[(1-phenylprop-2-yn-1-yl)oxy]benzene
null
null
null
InChI=1S/C59H98N14O17S2/c1-8-32(4)47(57(87)68-41(23-27-92-7)53(83)69-42(28-31(2)3)55(85)71-44(30-74)59(89)90)72-54(84)37(12-9-10-24-60)64-50(80)38(18-20-45(61)77)65-52(82)40(22-26-91-6)67-51(81)39(19-21-46(62)78)66-56(86)43(29-34-14-16-35(76)17-15-34)70-58(88)48(33(5)75)73-49(79)36-13-11-25-63-36/h14-17,31-33,36-44,47-...
ALABVWOIRKJUKH-POJVEWSFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O
C59H98N14O17S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S,3R)-3-hydroxy-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]-3-(4-hydroxyphenyl)propanamido]butanamido]-4-(methylsulfanyl)butanamido]butanamido]hexanamido]-3-methylpentanamido]-4-(methylsulfanyl)butanamido]-4-...
null
null
null
InChI=1S/C18H19NO3/c1-12-4-6-13(7-5-12)10-17-15-9-8-14(21-2)11-16(15)18(20)19(17)22-3/h4-9,11,17H,10H2,1-3H3
ALAHBWCUDJQPQD-UHFFFAOYSA-N
CON1C(CC2=CC=C(C)C=C2)C2=CC=C(OC)C=C2C1=O
C18H19NO3
null
null
2,6-dimethoxy-3-[(4-methylphenyl)methyl]-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C109H182N38O31S/c1-8-56(5)84(147-97(170)70(35-39-77(113)149)137-95(168)72(38-42-81(155)156)139-91(164)64(25-13-15-43-110)132-86(159)58(7)130-89(162)71(37-41-80(153)154)138-92(165)66(28-19-47-126-107(118)119)134-98(171)73(50-60-31-33-61(148)34-32-60)141-101(174)83(55(3)4)145-87(160)62(112)24-17-45-124-105(114)1...
ALAHCJOUTIVRRJ-XGUMYQMWSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)...
C109H182N38O31S
null
null
(4S)-4-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]propanamido]hexanamido]-4...
null
null
null
InChI=1S/C18H20O11S2/c1-5-27-30(21,22)17-9-13(25-3)11(19)7-15(17)29-16-8-12(20)14(26-4)10-18(16,17)31(23,24)28-6-2/h7-10H,5-6H2,1-4H3
ALAHLXBBQSDGAV-UHFFFAOYSA-N
CCOS(=O)(=O)C12C=C(C(=O)C=C1OC3=CC(=O)C(=CC23S(=O)(=O)OCC)OC)OC
C18H20O11S2
CCOS(=O)(=O)C12C=C(C(=O)C=C1OC3=CC(=O)C(=CC23S(=O)(=O)OCC)OC)OC
diethyl 2,8-dimethoxy-3,7-dioxodibenzofuran-9a,9b-disulfonate
1,2-diethyl 4,12-dimethoxy-5,11-dioxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-3,6,9,12-tetraene-1,2-disulfonate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004435","CHEMONTID:0001178","CHEMONTID:0003891","CHEMONTID:0001157","CHEMONTID:0001967","CHEMONTID:0003487","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzofuran","Sulfonic acid ester","Organosulfonic acid ester","Oxolane","Org...
{"us":2}
null
InChI=1S/C26H21NO4/c1-4-13-30-21-11-8-18-15-22-24(16-19(18)14-21)31-23(26(29)25(22)28)12-7-17-5-9-20(10-6-17)27(2)3/h1,5-12,14-16,29H,13H2,2-3H3/b12-7+
ALALAUMWVZAYCO-KPKJPENVSA-N
CN(C)C1=CC=C(C=C1)/C=C/C2=C(C(=O)C3=C(O2)C=C4C=C(C=CC4=C3)OCC#C)O
C26H21NO4
CN(C)C1=CC=C(C=C1)C=CC2=C(C(=O)C3=C(O2)C=C4C=C(C=CC4=C3)OCC#C)O
2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-hydroxy-8-prop-2-ynoxybenzo[g]chromen-4-one
2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-hydroxy-8-(prop-2-yn-1-yloxy)-4H-benzo[g]chromen-4-one
null
null
null
InChI=1S/C13H15ClF5N3O2S/c1-2-7(8-3-4-9(14)22-21-8)10(11(20)23)25(24)6-5-12(15,16)13(17,18)19/h3-4,7,10H,2,5-6H2,1H3,(H2,20,23)
ALAMETFJFSIOCO-UHFFFAOYSA-N
CCC(C(C(N)=O)[S](=O)CCC(F)(F)C(F)(F)F)C1=CC=C(Cl)N=N1
C13H15ClF5N3O2S
CCC(C(C(N)=O)S(=O)CCC(F)(F)C(F)(F)F)C1=CC=C(Cl)N=N1
null
3-(6-chloropyridazin-3-yl)-2-(3,3,4,4,4-pentafluorobutanesulfinyl)pentanamide
null
null
null
InChI=1S/C29H37N3O8S/c1-29(2,3)40-27(37)22(32-28(38)39-17-20-10-6-4-7-11-20)14-15-24(33)31-23(26(36)30-16-25(34)35)19-41-18-21-12-8-5-9-13-21/h4-13,22-23H,14-19H2,1-3H3,(H,30,36)(H,31,33)(H,32,38)(H,34,35)/t22-,23-/m0/s1
ALANJNIISMMGBL-GOTSBHOMSA-N
CC(C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)NCC(O)=O)NC(=O)OCC1=CC=CC=C1
C29H37N3O8S
null
null
2-[(2R)-2-[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-(tert-butoxy)-5-oxopentanamido]-3-(benzylsulfanyl)propanamido]acetic acid
null
null
null
InChI=1S/C21H18F2N4O3S/c1-12-11-31-20(23)19(12)13-7-8-18(15(22)9-13)30-10-14-16(5-4-6-17(14)29-3)27-21(28)26(2)24-25-27/h4-9,11H,10H2,1-3H3
ALAPGNRLZAWKIP-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(F)C=C(C=C1)C1=C(F)SC=C1C
C21H18F2N4O3S
null
null
1-(2-{[2-fluoro-4-(2-fluoro-4-methylthiophen-3-yl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H27FO2/c1-3-22(25)10-8-19-18-6-4-14-12-16(24)5-7-17(14)20(18)15(9-11-23)13-21(19,22)2/h1,9,11-12,15,17-20,25H,4-8,10,13H2,2H3/t15-,17-,18-,19-,20+,21-,22-/m0/s1
ALARGWNYFPNHMX-CDSHGXNMSA-N
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)C[C@H](C=CF)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
C22H27FO2
[H]C12CCC(O)(C#C)C1(C)CC(C=CF)C1([H])C3([H])CCC(=O)C=C3CCC21[H]
null
(1R,3aS,3bR,9aR,9bR,10S,11aS)-1-ethynyl-10-(2-fluoroethenyl)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
null
null
null
InChI=1S/C24H23Cl2IN4O2S/c1-12(2)23-13(3)22(14(4)34-23)15-9-18(26)21(10-17(15)25)33-11-16-19(27)7-6-8-20(16)31-24(32)30(5)28-29-31/h6-10,12H,11H2,1-5H3
ALARZNMJEHAOSW-UHFFFAOYSA-N
CC(C)C1=C(C)C(=C(C)S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1Cl
C24H23Cl2IN4O2S
null
null
1-[2-({2,5-dichloro-4-[2,4-dimethyl-5-(propan-2-yl)thiophen-3-yl]phenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C42H26O/c1-3-11-27(12-4-1)30-20-22-35-38(25-30)41(34-18-10-9-17-33(34)40(35)29-14-5-2-6-15-29)31-21-24-39-37(26-31)36-23-19-28-13-7-8-16-32(28)42(36)43-39/h1-26H/i1D,3D,4D,7D,8D,11D,12D,13D,16D,19D,21D,23D,24D,26D
ALASPBPITCTOLC-TXCDGPLOSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=CC2=C(C=C1)C(C1=CC=CC=C1)=C1C=CC=CC1=C2C1=C([2H])C([2H])=C2OC3=C4C([2H])=C([2H])C([2H])=C([2H])C4=C([2H])C([2H])=C3C2=C1[2H]
C42H26O
null
null
13-{10-phenyl-2-[(2,3,4,5,6-²H₅)phenyl]anthracen-9-yl}(²H₉)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C22H30ClN5O7S/c1-14(2)8-7-9-15(3)10-18(29)34-20(19(30)24-4)35-22(31)27(6)17(13-28(32)33)26(5)12-16-11-25-21(23)36-16/h8,10-11,13,20H,7,9,12H2,1-6H3,(H,24,30)/b15-10?,17-13+
ALASZXORRHHISF-XESLMBOFSA-N
CNC(=O)C(OC(=O)C=C(C)CCC=C(C)C)OC(=O)N(C)C(=C\[N](=O)=O)\N(C)CC1=CN=C(Cl)S1
C22H30ClN5O7S
null
null
({[(E)-1-{[(2-chloro-1,3-thiazol-5-yl)methyl](methyl)amino}-2-nitroethenyl](methyl)carbamoyl}oxy)(methylcarbamoyl)methyl 3,7-dimethylocta-2,6-dienoate
null
null
null
InChI=1S/C12H14O2S/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+
ALAWPFVXHHULEE-ONEGZZNKSA-N
COC1=CC=C(\C=C\CSC(C)=O)C=C1
C12H14O2S
null
null
1-{[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]sulfanyl}ethan-1-one
null
null
null
InChI=1S/C30H30FN5O4S2/c1-18-14-19(2)36(34-18)16-26(41)35-12-10-20(11-13-35)29-33-25(17-42-29)32-28(37)23-8-5-9-24(31)27(23)40-30(38)21-6-4-7-22(15-21)39-3/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,32,37)
ALAZPZQPRBXETC-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(=O)OC1=C(C=CC=C1F)C(=O)NC1=CSC(=N1)C1CCN(CC1)C(=S)CN1N=C(C)C=C1C
C30H30FN5O4S2
null
null
2-[(2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanethioyl]piperidin-4-yl}-1,3-thiazol-4-yl)carbamoyl]-6-fluorophenyl 3-methoxybenzoate
null
null
null
InChI=1S/C21H21BrN4O4S/c1-12-10-30-20(27)19(12)13-7-8-17(15(22)9-13)29-11-14-16(5-4-6-18(14)31-3)26-21(28)25(2)23-24-26/h4-9,12,19H,10-11H2,1-3H3
ALBAHZAPLMPKPM-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C1C(C)COC1=O
C21H21BrN4O4S
null
null
1-(2-{[2-bromo-4-(4-methyl-2-oxooxolan-3-yl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C44H71N13O13S/c1-24(2)19-30(54-37(63)27(46)14-15-36(61)62)38(64)50-21-34(59)52-28(8-5-17-49-44(47)48)40(66)55-31(20-25-10-12-26(58)13-11-25)39(65)51-22-35(60)57-18-6-9-33(57)42(68)53-29(7-3-4-16-45)41(67)56-32(23-71)43(69)70/h10-13,24,27-33,58,71H,3-9,14-23,45-46H2,1-2H3,(H,50,64)(H,51,65)(H,52,59)(H,53,68)(H,...
ALBBHWUWWPPVKI-MRNVWEPHSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(O)=O
C44H71N13O13S
null
null
(4S)-4-amino-4-{[(1S)-1-[({[(1S)-1-{[(1S)-1-({2-[(2S)-2-{[(1S)-5-amino-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C28H26Cl2F3N3O4/c1-16-14-35(25(37)17-8-4-2-5-9-17)15-21-24(40-27(39)34-10-6-3-7-11-34)23(26(38)36(16)21)22-19(29)12-18(13-20(22)30)28(31,32)33/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15H2,1H3
ALBHNCUDKUIJFI-UHFFFAOYSA-N
CC1CN(CC2N1C(=O)C(=C2OC(=O)N1CCCCC1)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(=O)C1=CC=CC=C1
C28H26Cl2F3N3O4
null
null
2-benzoyl-7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl piperidine-1-carboxylate
null
null
null
InChI=1S/C24H21N5O2/c1-14-4-6-15(7-5-14)23-28-18-9-8-16(10-20(18)29-23)27-24-17-11-21(30-2)22(31-3)12-19(17)25-13-26-24/h4-13H,1-3H3,(H,28,29)(H,25,26,27)
ALBIIWJRIJBUKI-UHFFFAOYSA-N
COC1=CC2=C(C=C1OC)C(NC1=CC=C3N=C(NC3=C1)C1=CC=C(C)C=C1)=NC=N2
C24H21N5O2
null
null
6,7-dimethoxy-N-[2-(4-methylphenyl)-1H-1,3-benzodiazol-6-yl]quinazolin-4-amine
null
null
null
InChI=1S/C25H17N2.2C22H32NSi.Ir/c1-3-10-19(11-4-1)20-12-9-13-21(18-20)25-26-23-16-7-8-17-24(23)27(25)22-14-5-2-6-15-22;2*1-8-17(9-2)20-14-21(23-15-22(20)24(5,6)7)19-12-10-18(11-13-19)16(3)4;/h1-12,14-18H;2*10-12,14-17H,8-9H2,1-7H3;/q3*-1;+3
ALBLHKNXTSDOOV-UHFFFAOYSA-N
C12=[N]([Ir+3]345([C-]6=CC=C(C7=CC=CC=C7)C=C16)[C-]1=CC(=CC=C1C1=CC(=C([Si](C)(C)C)C=[N]31)C(CC)CC)C(C)C)C1=CC=CC=C1N2C1=CC=CC=C1.C1(=CC=C([C-]4=C1)C1=CC(=C([Si](C)(C)C)C=[N]51)C(CC)CC)C(C)C
C69H81IrN4Si2
null
null
null
null
null
null
InChI=1S/C31H31N3O4/c1-30(2,3)37-28(35)33-24-13-8-7-10-20(24)18-27(33)26-15-14-25(34(26)29(36)38-31(4,5)6)23-12-9-11-21-19-32-17-16-22(21)23/h7-19H,1-6H3
ALBNMOGIZPDAND-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C(=CC2=CC=CC=C12)C1=CC=C(N1C(=O)OC(C)(C)C)C1=CC=CC2=C1C=CN=C2
C31H31N3O4
null
null
tert-butyl 2-{1-[(tert-butoxy)carbonyl]-5-(isoquinolin-5-yl)-1H-pyrrol-2-yl}-1H-indole-1-carboxylate
null
null
null
InChI=1S/C47H78N12O12S2/c1-25(2)20-31(53-41(65)32(22-28-12-8-7-9-13-28)54-43(67)35(24-72)57-38(62)29(48)16-19-73-6)40(64)56-34(23-60)42(66)55-33(21-26(3)4)45(69)59-18-11-15-36(59)44(68)52-30(14-10-17-51-47(49)50)39(63)58-37(27(5)61)46(70)71/h7-9,12-13,25-27,29-37,60-61,72H,10-11,14-24,48H2,1-6H3,(H,52,68)(H,53,65)(H,54...
ALBXGRNSIHVJKO-YFEDRNALSA-N
CSCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C47H78N12O12S2
null
null
(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-sulfanylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C10H9ClO2/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-4,6H,5H2,1H3
ALCAHARKOLEFBW-UHFFFAOYSA-N
COC1=CC2=C(C=C1)OCC=C2Cl
C10H9ClO2
COC1=CC2=C(C=C1)OCC=C2Cl
4-chloro-6-methoxy-2H-chromene
4-chloro-6-methoxy-2H-chromene
null
null
null
InChI=1S/C19H25NO2S/c1-18(2)14-9-10-19(18)12-23(21,22)20(17(19)11-14)16-8-7-13-5-3-4-6-15(13)16/h3-6,14,16-17H,7-12H2,1-2H3/t14-,16-,17-,19-/m0/s1
ALCATOFBUOEHJO-XPYUAMARSA-N
[H][C@]12CC[C@@]3(C[S](=O)(=O)N([C@H]4CCC5=CC=CC=C45)[C@@]3([H])C1)C2(C)C
C19H25NO2S
[H]C12CCC3(CS(=O)(=O)N(C4CCC5=CC=CC=C45)C3([H])C1)C2(C)C
null
(1R,5S,7S)-4-[(1S)-2,3-dihydro-1H-inden-1-yl]-10,10-dimethyl-3λ⁶-thia-4-azatricyclo[5.2.1.0¹,⁵]decane-3,3-dione
{"alternativeParents":["CHEMONTID:0000051","CHEMONTID:0000027","CHEMONTID:0001883","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001564","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C16H18N2O2S/c1-3-4-9-18-13(10-20-2)17-15-14(16(18)19)11-7-5-6-8-12(11)21-15/h5-8H,3-4,9-10H2,1-2H3
ALCGGOFXJMSSDA-UHFFFAOYSA-N
CCCCN1C(COC)=NC2=C(C3=CC=CC=C3S2)C1=O
C16H18N2O2S
null
null
4-butyl-5-(methoxymethyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),5,9,11-pentaen-3-one
null
null
null
InChI=1S/C8H7ClF3NOS/c1-15(14,13-8(10,11)12)7-5-3-2-4-6(7)9/h2-5H,1H3
ALCGOUPTNSVVRP-UHFFFAOYSA-N
C[S](=O)(=NC(F)(F)F)C1=C(Cl)C=CC=C1
C8H7ClF3NOS
null
null
[(2-chlorophenyl)(methyl)oxo-λ⁶-sulfanylidene](trifluoromethyl)amine
null
null
null
InChI=1S/C26H26N4O3S/c1-4-6-17-7-5-8-22(30-26(31)29(2)27-28-30)21(17)16-33-20-13-11-18(12-14-20)24-15-23(32-3)25(34-24)19-9-10-19/h4-8,11-15,19H,9-10,16H2,1-3H3
ALCHLBYNJFXMNV-UHFFFAOYSA-N
COC1=C(SC(=C1)C1=CC=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1)C1CC1
C26H26N4O3S
null
null
1-(2-{[4-(5-cyclopropyl-4-methoxythiophen-2-yl)phenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H23N5OS/c1-13-17(7-8-19(24-13)28-3)20-21-18(11-23-26-20)27(14(2)25-21)22(15-5-4-6-15)16-9-10-29-12-16/h7-12,15,22H,4-6H2,1-3H3
ALCKDLCHMVGJPS-UHFFFAOYSA-N
COC1=NC(C)=C(C=C1)C1=C2N=C(C)N(C(C3CCC3)C3=CSC=C3)C2=CN=N1
C22H23N5OS
null
null
3-{1-[cyclobutyl(thiophen-3-yl)methyl]-2-methyl-1H-imidazo[4,5-d]pyridazin-4-yl}-6-methoxy-2-methylpyridine
null
null
null
InChI=1S/C8H17NO/c1-3-9(2)7-8-5-4-6-10-8/h8H,3-7H2,1-2H3
ALCODIYWXRTMCE-UHFFFAOYSA-N
CCN(C)CC1CCCO1
C8H17NO
CCN(C)CC1CCCO1
N-methyl-N-(oxolan-2-ylmethyl)ethanamine
ethyl(methyl)[(oxolan-2-yl)methyl]amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004150"],"substituents":["Oxolane","Tertiary aliphatic amine","Tertiary amine","Oxacycle","Ether","Dialkyl ether","Organic nitrogen compound","Organic oxygen compound","Hydrocarbon derivative","Organoox...
{"gb":1}
null
InChI=1S/C35H34ClFN6O5/c1-34(29-7-6-22(36)16-39-29)47-28-5-3-4-24(32(28)48-34)42-13-12-41(26-18-46-19-27(26)42)17-30-40-31-23(37)14-21(33(44)45-2)15-25(31)43(30)20-35(8-9-35)10-11-38/h3-7,14-16,26-27H,8-10,12-13,17-20H2,1-2H3/t26-,27+,34?/m1/s1
ALDCVZPCYZETEO-UYKNNSJISA-N
[H][C@@]12COC[C@]1([H])N(CCN2CC1=NC2=C(F)C=C(C=C2N1CC1(CC#N)CC1)C(=O)OC)C1=C2OC(C)(OC2=CC=C1)C1=CC=C(Cl)C=N1
C35H34ClFN6O5
null
null
methyl 2-{[(4aR,7aS)-4-[2-(5-chloropyridin-2-yl)-2-methyl-2H-1,3-benzodioxol-4-yl]-octahydrofuro[3,4-b]pyrazin-1-yl]methyl}-1-{[1-(cyanomethyl)cyclopropyl]methyl}-4-fluoro-1H-1,3-benzodiazole-6-carboxylate
null
null
null
InChI=1S/C21H21ClN2O2S/c22-11-10-20(26)8-9-21(12-15-4-2-1-3-5-15)16(13-20)6-7-17-18(21)24-19(27-17)23-14-25/h1-5,14,16,26H,6-9,12-13H2,(H,23,24,25)/t16-,20+,21+/m1/s1
ALDCWNXVNBJADH-MZNXPRMRSA-N
[H][C@]12CCC3=C(N=C(NC=O)S3)[C@]1(CC1=CC=CC=C1)CC[C@@](O)(C2)C#CCl
C21H21ClN2O2S
[H]C12CCC3=C(N=C(NC=O)S3)C1(CC1=CC=CC=C1)CCC(O)(C2)C#CCl
null
N-[(5aR,7R,9aS)-9a-benzyl-7-(2-chloroethynyl)-7-hydroxy-4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-d][1,3]thiazol-2-yl]formamide
null
null
null
InChI=1S/C17H12F3N3O2/c1-11-6-8-12(9-7-11)22-23-14(10-21)16(24)13-4-2-3-5-15(13)25-17(18,19)20/h2-9,22H,1H3
ALDGJPNQINRIPA-UHFFFAOYSA-N
CC1=CC=C(C=C1)NN=C(C#N)C(=O)C2=CC=CC=C2OC(F)(F)F
C17H12F3N3O2
CC1=CC=C(C=C1)NN=C(C#N)C(=O)C2=CC=CC=C2OC(F)(F)F
N-(4-methylanilino)-2-oxo-2-[2-(trifluoromethoxy)phenyl]ethanimidoyl cyanide
N-(4-methylphenyl)-2-oxo-2-[2-(trifluoromethoxy)phenyl]ethanecarbohydrazonoyl cyanide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0001091","CHEMONTID:0004160","CHEMONTID:0000362","CHEMONTID:0000116","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents...
null
null
InChI=1S/C19H15N3O2/c23-18(20-11-13-6-2-1-3-7-13)14-10-17-21-19(24)15-8-4-5-9-16(15)22(17)12-14/h1-10,12H,11H2,(H,20,23)(H,21,24)
ALDKAGIVJUTCHH-UHFFFAOYSA-N
C1=CC=C(C=C1)CNC(=O)C2=CN3C4=CC=CC=C4C(=O)NC3=C2
C19H15N3O2
C1=CC=C(C=C1)CNC(=O)C2=CN3C4=CC=CC=C4C(=O)NC3=C2
N-benzyl-5-oxo-4H-pyrrolo[1,2-a]quinazoline-2-carboxamide
N-benzyl-5-oxo-4H,5H-pyrrolo[1,2-a]quinazoline-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002556","CHEMONTID:0000291","CHEMONTID:0002257","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"in":1,"jp":2,"cn":2,"ep":2,"us":2}
null
InChI=1S/C12H15N3O6/c1-3-4-5-13-11-9(14(17)18)6-8(12(16)21-2)7-10(11)15(19)20/h6-7,13H,3-5H2,1-2H3
ALDLWHKDJDLIGK-UHFFFAOYSA-N
CCCCNC1=C(C=C(C=C1[N](=O)=O)C(=O)OC)[N](=O)=O
C12H15N3O6
CCCCNC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC)[N+](=O)[O-]
methyl 4-(butylamino)-3,5-dinitrobenzoate
methyl 4-(butylamino)-3,5-dinitrobenzoate
{"alternativeParents":["CHEMONTID:0001992","CHEMONTID:0000281","CHEMONTID:0001350","CHEMONTID:0000036","CHEMONTID:0003924","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0002458","CHEMONTID:0003416","CHEMONTID:0000347","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000386...
null
null
InChI=1S/C21H15F3N4O2/c1-2-13-8-16(30-20-27-10-15(11-28-20)21(22,23)24)18(25-9-13)19-26-12-17(29-19)14-6-4-3-5-7-14/h3-12H,2H2,1H3
ALDMPGTWGBISOB-UHFFFAOYSA-N
CCC1=CC(OC2=NC=C(C=N2)C(F)(F)F)=C(N=C1)C1=NC=C(O1)C1=CC=CC=C1
C21H15F3N4O2
null
null
2-{[5-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C19H25BrN4O3/c1-12(2)18-16-8-13(20)4-5-15(16)19(26)24(22-18)11-17(25)21-9-14-10-23(3)6-7-27-14/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,21,25)/t14-/m0/s1
ALDNFAVMADBVQQ-AWEZNQCLSA-N
CC(C)C1=NN(CC(=O)NC[C@H]2CN(C)CCO2)C(=O)C2=CC=C(Br)C=C12
C19H25BrN4O3
null
null
2-[6-bromo-1-oxo-4-(propan-2-yl)-1,2-dihydrophthalazin-2-yl]-N-{[(2S)-4-methylmorpholin-2-yl]methyl}acetamide
null
null
null
InChI=1S/C34H42F2N10O2/c1-44-13-15-45(16-14-44)23-5-11-46(12-6-23)26-3-2-21(18-27(26)48-33(35)36)24-20-38-31(37)30-28(24)42-32(29(41-30)25-4-10-39-43-25)40-22-7-17-47-34(19-22)8-9-34/h2-4,10,18,20,22-23,33H,5-9,11-17,19H2,1H3,(H2,37,38)(H,39,43)(H,40,42)
ALDOKBQQJBITGA-UHFFFAOYSA-N
CN1CCN(CC1)C1CCN(CC1)C1=C(OC(F)F)C=C(C=C1)C1=CN=C(N)C2=C1N=C(NC1CCOC3(CC3)C1)C(=N2)C1=NNC=C1
C34H42F2N10O2
null
null
8-[3-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N2-{4-oxaspiro[2.5]octan-7-yl}-3-(1H-pyrazol-3-yl)pyrido[3,4-b]pyrazine-2,5-diamine
null
null
null
InChI=1S/C19H32O5/c1-5-7-8-9-16(23-15(3)22-6-2)10-11-17-12-13-18(24-17)14-19(20)21-4/h10-11,14-17H,5-9,12-13H2,1-4H3/b11-10+,18-14-/t15-,16+,17-/m1/s1
ALDUQMIPQDJONU-HFZRSWBISA-N
CCCCC[C@H](O[C@H](C)OCC)\C=C\[C@@H]1CC\C(O1)=C\C(=O)OC
C19H32O5
CCCCCC(OC(C)OCC)C=CC1CCC(O1)=CC(=O)OC
null
methyl 2-[(2Z,5S)-5-[(1E,3S)-3-[(1R)-1-ethoxyethoxy]oct-1-en-1-yl]oxolan-2-ylidene]acetate
null
null
null
InChI=1S/C25H31BrN2O4/c1-7-15-12-11-13-16-17(15)14-25(5,6)18(8-2)19(16)20-21(32-24(30)31-10-4)22(26)27-28(9-3)23(20)29/h11-13H,7-10,14H2,1-6H3
ALECJRZSKWKOTE-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(CC)N=C1Br)C1=C(CC)C(C)(C)CC2=C(CC)C=CC=C12
C25H31BrN2O4
null
null
3-bromo-5-(2,5-diethyl-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C19H12BrFN4OS/c20-13-10-22-19(23-11-13)26-16-7-6-14(9-21)24-18(16)15-8-17(27-25-15)12-4-2-1-3-5-12/h1-8,10-11H,9H2
ALEJMLGBBLLUCM-UHFFFAOYSA-N
FCC1=NC(C2=NSC(=C2)C2=CC=CC=C2)=C(OC2=NC=C(Br)C=N2)C=C1
C19H12BrFN4OS
null
null
5-bromo-2-{[6-(fluoromethyl)-2-(5-phenyl-1,2-thiazol-3-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C41H47N3O14/c1-8-23-24(11-10-14-29(23)55-7)36(51)43(44(41(4,5)6)35(50)22-16-20(2)15-21(3)17-22)37(40(54)56-19-30-32(47)33(48)34(49)39(53)57-30)58-38(52)26-18-28(46)25-12-9-13-27(45)31(25)42-26/h9-18,30,32-34,37,39,45,47-49,53H,8,19H2,1-7H3,(H,42,46)/t30-,32-,33-,34-,37?,39-/m1/s1
ALELGBUTNWDHSX-UFIOGFABSA-N
CCC1=C(C=CC=C1OC)C(=O)N(C(OC(=O)C1=NC2=C(C=CC=C2O)C(O)=C1)C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O)N(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C
C41H47N3O14
null
null
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[N-tert-butyl-1-(3,5-dimethylphenyl)-N'-(2-ethyl-3-methoxybenzoyl)formohydrazido]-2-(4,8-dihydroxyquinoline-2-carbonyloxy)acetate
null
null
null
InChI=1S/C17H13Br3IN3O2S/c1-3-27(26)17-15(22-14-7-12(20)13(21)8-24(14)17)23(2)16(25)9-4-5-10(18)11(19)6-9/h4-8H,3H2,1-2H3
ALEOSEFNHJHSNT-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=C(Br)C(I)=CN12)N(C)C(=O)C1=CC(Br)=C(Br)C=C1
C17H13Br3IN3O2S
null
null
3,4-dibromo-N-[7-bromo-3-(ethanesulfinyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-N-methylbenzamide
null
null
null
InChI=1S/C18H26N2O5/c1-12(13-8-6-5-7-9-13)19-15(21)11-10-14(16(22)23)20-17(24)25-18(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)/t12?,14-/m0/s1
ALEPNNCPNRHOFH-PYMCNQPYSA-N
CC(NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(O)=O)C1=CC=CC=C1
C18H26N2O5
CC(NC(=O)CCC(NC(=O)OC(C)(C)C)C(O)=O)C1=CC=CC=C1
null
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(1-phenylethyl)carbamoyl]butanoic acid
null
null
null
InChI=1S/C20H13ClF4IN5O2S2/c1-9-27-17(18(26)34-9)10-6-12(21)15(7-13(10)22)33-8-11-14(31-19(32)30(2)28-29-31)4-3-5-16(11)35-20(23,24)25/h3-7H,8H2,1-2H3
ALERPHSHMVRNHO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=C(I)SC(C)=N3)C(F)=C2)C(SC(F)(F)F)=CC=C1
C20H13ClF4IN5O2S2
null
null
1-(2-{[2-chloro-5-fluoro-4-(5-iodo-2-methyl-1,3-thiazol-4-yl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16FN3O/c1-2-12-23-18-16(13-6-4-3-5-7-13)21-22-17(20-18)14-8-10-15(19)11-9-14/h3-11H,2,12H2,1H3
ALEUNOUGSYSFSB-UHFFFAOYSA-N
CCCOC1=NC(=NN=C1C1=CC=CC=C1)C1=CC=C(F)C=C1
C18H16FN3O
null
null
3-(4-fluorophenyl)-6-phenyl-5-propoxy-1,2,4-triazine
null
null
null
InChI=1S/C8H12O6S2/c1-5(9)13-7-3-15-16(11,12)4-8(7)14-6(2)10/h7-8H,3-4H2,1-2H3/t7-,8-/m0/s1
ALEVDIBXJJNMFJ-YUMQZZPRSA-N
CC(=O)O[C@H]1CSS(=O)(=O)C[C@@H]1OC(=O)C
C8H12O6S2
CC(=O)OC1CSS(=O)(=O)CC1OC(=O)C
[(4R,5R)-5-acetyloxy-1,1-dioxodithian-4-yl] acetate
(4R,5R)-4-(acetyloxy)-1,1-dioxo-1λ⁶,2-dithian-5-yl acetate
null
{"wo":1}
null
InChI=1S/C10H8.Rb/c1-2-6-10-8-4-3-7-9(10)5-1;/h1-8H;/q;+1
ALEWHUCELSCUTR-UHFFFAOYSA-N
C1=CC=C2C=CC=CC2=C1.[Rb+]
C10H8Rb
C1=CC=C2C=CC=CC2=C1.[Rb+]
naphthalene;rubidium(1+)
rubidium(1+) naphthalene
{"alternativeParents":["CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Naphthalene","Hydrocarbon derivative","Organic cation","Aromatic homopolycyclic compound"],"su...
{"ca":4,"gb":2,"us":5}
null
InChI=1S/C38H36N6O3/c1-3-27-10-4-5-11-32(27)37(40-47-23-26-9-6-8-25(20-26)22-39)30-18-19-36(33(21-30)29-16-17-29)46-24-34-31(28-14-15-28)12-7-13-35(34)44-38(45)43(2)41-42-44/h4-13,18-21,28-29H,3,14-17,23-24H2,1-2H3
ALEXDLZSVBNOPE-UHFFFAOYSA-N
CCC1=C(C=CC=C1)C(=NOCC1=CC(=CC=C1)C#N)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
C38H36N6O3
CCC1=C(C=CC=C1)C(=NOCC1=CC(=CC=C1)C#N)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
null
3-[({[(3-cyclopropyl-4-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)(2-ethylphenyl)methylidene]amino}oxy)methyl]benzonitrile
null
null
null
InChI=1S/C21H20F3N7O3/c1-4-33-15-7-5-6-14(31-21(32)30(3)27-28-31)13(15)11-34-16-9-8-12(10-25-16)18-17(19(22)23)20(24)26-29(18)2/h5-10,19H,4,11H2,1-3H3
ALEZYWVWJVESTR-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C=N1)C1=C(C(F)F)C(F)=NN1C
C21H20F3N7O3
null
null
1-{2-[({5-[4-(difluoromethyl)-3-fluoro-1-methyl-1H-pyrazol-5-yl]pyridin-2-yl}oxy)methyl]-3-ethoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H27N3O2/c1-15-12-21(20-9-8-16(2)26-17(20)3)23-22(13-15)28(25(27-23)29-4)24(18-6-5-7-18)19-10-11-30-14-19/h8-14,18,24H,5-7H2,1-4H3
ALFGCHRHDAWBMP-UHFFFAOYSA-N
COC1=NC2=C(C=C(C)C=C2N1C(C1CCC1)C1=COC=C1)C1=C(C)N=C(C)C=C1
C25H27N3O2
null
null
1-[cyclobutyl(furan-3-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)-2-methoxy-6-methyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C18H20F3NOS/c1-12(2)24-14-5-3-4-13(8-14)16(20)9-15-17(21)10-22-11-18(15)23-7-6-19/h3-5,8,10-12,16H,6-7,9H2,1-2H3
ALFHEDVHXRLJTN-UHFFFAOYSA-N
CC(C)SC1=CC=CC(=C1)C(F)CC1=C(F)C=NC=C1OCCF
C18H20F3NOS
null
null
3-fluoro-4-{2-fluoro-2-[3-(propan-2-ylsulfanyl)phenyl]ethyl}-5-(2-fluoroethoxy)pyridine
null
null
null
InChI=1S/C29H22Cl2IN7O2/c30-18-7-4-10-33-26(18)39-20(12-22(31)37-39)27(40)36-24-19(32)11-17-14-34-38(15-16-5-2-1-3-6-16)25(17)23(24)28(41)35-21-13-29(21)8-9-29/h1-7,10-12,14,21H,8-9,13,15H2,(H,35,41)(H,36,40)
ALFJYPAJIHQBJT-UHFFFAOYSA-N
ClC1=NN(C(=C1)C(=O)NC1=C(I)C=C2C=NN(CC3=CC=CC=C3)C2=C1C(=O)NC1CC11CC1)C1=C(Cl)C=CC=N1
C29H22Cl2IN7O2
null
null
1-benzyl-6-[3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-5-iodo-N-{spiro[2.2]pentan-1-yl}-1H-indazole-7-carboxamide
null
null
null
InChI=1S/C19H14BrCl2FN2O2S/c20-17-3-11(7-25-19(17)23)16(6-24)15(5-18(26)27-14-8-28-9-14)10-1-12(21)4-13(22)2-10/h1-4,7,14-16H,5,8-9H2/t15-,16-/m1/s1
ALFLLZHJJRJQCG-MNSHXRSISA-N
FC1=NC=C(C=C1Br)[C@@H](C#N)[C@H](CC(=O)OC1CSC1)C1=CC(Cl)=CC(Cl)=C1
C19H14BrCl2FN2O2S
null
null
thietan-3-yl (3S,4S)-4-(5-bromo-6-fluoropyridin-3-yl)-4-cyano-3-(3,5-dichlorophenyl)butanoate
null
null
null
InChI=1S/C28H27BrF2IN3O4S/c1-17(18-4-7-20(32)8-5-18)28(13-35-16-33-15-34-35,21-9-6-19(30)12-23(21)31)39-40(37,38)14-27-11-10-22(26(27,2)3)24(29)25(27)36/h4-9,12,15-16,22,24H,1,10-11,13-14H2,2-3H3/t22-,24+,27-,28-/m1/s1
ALFNJOOLSLLOSP-QDSNZDMWSA-N
[H][C@@]12CC[C@@](C[S](=O)(=O)O[C@](CN3C=NC=N3)(C(=C)C3=CC=C(I)C=C3)C3=C(F)C=C(F)C=C3)(C(=O)[C@H]1Br)C2(C)C
C28H27BrF2IN3O4S
[H]C12CCC(CS(=O)(=O)OC(CN3C=NC=N3)(C(=C)C3=CC=C(I)C=C3)C3=C(F)C=C(F)C=C3)(C(=O)C1Br)C2(C)C
null
(2R)-2-(2,4-difluorophenyl)-3-(4-iodophenyl)-1-(1H-1,2,4-triazol-1-yl)but-3-en-2-yl [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate
null
null
null
InChI=1S/C18H18F6N2O4S2/c1-3-7-26-14(31(28)10-17(19,20)21)6-5-12(16(26)27)15-13(32(29,30)4-2)8-11(9-25-15)18(22,23)24/h5-6,8-9H,3-4,7,10H2,1-2H3
ALFSHZRUDVVYJP-UHFFFAOYSA-N
CCCN1C(=O)C(=CC=C1[S](=O)CC(F)(F)F)C1=C(C=C(C=N1)C(F)(F)F)[S](=O)(=O)CC
C18H18F6N2O4S2
null
null
3-(ethanesulfonyl)-1'-propyl-6'-(2,2,2-trifluoroethanesulfinyl)-5-(trifluoromethyl)-1',2'-dihydro-[2,3'-bipyridin]-2'-one
null
null
null
InChI=1S/C20H16BrN3O4/c1-3-7-28-19(25)10-16(14-6-4-5-13(2)8-14)17(11-22)15-9-18(24(26)27)20(21)23-12-15/h4-6,8-9,12,16-17H,10H2,1-2H3/t16-,17-/m1/s1
ALFSNQIPWMKYDC-IAGOWNOFSA-N
CC#COC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Br)C(=C1)[N](=O)=O)C1=CC(C)=CC=C1
C20H16BrN3O4
null
null
prop-1-yn-1-yl (3S,4S)-4-(6-bromo-5-nitropyridin-3-yl)-4-cyano-3-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C21H25F10NOS3/c1-4-15(13-7-9-14(10-8-13)35-21(29,30)31)16(17(34)32(5-2)6-3)36(33)12-11-18(22,23)19(24,25)20(26,27)28/h7-10,15-16H,4-6,11-12H2,1-3H3
ALFUSLKQEFZEJK-UHFFFAOYSA-N
CCC(C(C(=S)N(CC)CC)[S](=O)CCC(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(SC(F)(F)F)C=C1
C21H25F10NOS3
null
null
N,N-diethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-3-{4-[(trifluoromethyl)sulfanyl]phenyl}pentanethioamide
null
null
null
InChI=1S/C32H36O4/c1-5-33-27-17-21-11-7-9-13-23(21)29-30-24-14-10-8-12-22(24)18-28(34-6-2)32(30)36-26-16-20(4)19(3)15-25(26)35-31(27)29/h15-18H,5-14H2,1-4H3
ALFVBUPPUUTVNM-UHFFFAOYSA-N
CCOC1=CC2=C(CCCC2)C2=C1OC1=CC(C)=C(C)C=C1OC1=C2C2=C(CCCC2)C=C1OCC
C32H36O4
CCOC1=CC2=C(CCCC2)C2=C1OC1=CC(C)=C(C)C=C1OC1=C2C2=C(CCCC2)C=C1OCC
null
10,21-diethoxy-15,16-dimethyl-12,19-dioxahexacyclo[18.8.0.0²,¹¹.0³,⁸.0¹³,¹⁸.0²³,²⁸]octacosa-1(20),2(11),3(8),9,13,15,17,21,23(28)-nonaene
null
null
null
InChI=1S/C45H70N10O16/c1-21(2)17-28(51-42(67)30(19-31(46)57)53-44(69)36(23(5)6)54-40(65)27(14-16-34(61)62)50-43(68)35(47)22(3)4)41(66)52-29(18-25-11-9-8-10-12-25)38(63)48-20-32(58)49-26(13-15-33(59)60)39(64)55-37(24(7)56)45(70)71/h8-12,21-24,26-30,35-37,56H,13-20,47H2,1-7H3,(H2,46,57)(H,48,63)(H,49,58)(H,50,68)(H,51,67...
ALFVVIFUSYJGSV-KSLGAMIMSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C45H70N10O16
null
null
(4S)-4-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carboxybutanamido]-3-methylbutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-phenylpropanamido]acetamido}-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C21H15FN4O/c1-13(27)24-16-8-5-14(6-9-16)20-17-12-15(22)7-10-18(17)25-21(26-20)19-4-2-3-11-23-19/h2-12H,1H3,(H,24,27)
ALFXYIUWMXMBMI-UHFFFAOYSA-N
CC(=O)NC1=CC=C(C=C1)C1=NC(=NC2=C1C=C(F)C=C2)C1=CC=CC=N1
C21H15FN4O
null
null
N-{4-[6-fluoro-2-(pyridin-2-yl)quinazolin-4-yl]phenyl}acetamide
null
null
null
InChI=1S/C14H24O/c1-4-11(2)14-8-7-13(6-5-9-15)12(3)10-14/h9,11,14H,4-8,10H2,1-3H3
ALFYRTOXYAQUOI-UHFFFAOYSA-N
CCC(C)C1CCC(=C(C1)C)CCC=O
C14H24O
CCC(C)C1CCC(=C(C1)C)CCC=O
3-(4-butan-2-yl-2-methylcyclohexen-1-yl)propanal
3-[4-(butan-2-yl)-2-methylcyclohex-1-en-1-yl]propanal
null
null
null
InChI=1S/C32H36BrN3O5SSi/c1-19-7-9-22(10-8-19)42(39,40)36-17-20-12-14-34-27-25(20)29(36)30(38)28-26(27)32(13-11-24(37)23(33)16-32)15-21(35-28)18-41-43(5,6)31(2,3)4/h7-11,13,16-17,21,35H,12,14-15,18H2,1-6H3/t21-,32-/m0/s1
ALGCNGSJCXWNDN-SUFUNFEFSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C=C2CCN=C3C2=C1C(=O)C1=C3[C@]2(C[C@@H](CO[Si](C)(C)C(C)(C)C)N1)C=CC(=O)C(Br)=C2
C32H36BrN3O5SSi
CC1=CC=C(C=C1)S(=O)(=O)N1C=C2CCN=C3C2=C1C(=O)C1=C3C2(CC(CO[Si](C)(C)C(C)(C)C)N1)C=CC(=O)C(Br)=C2
null
(1R,5'S)-3-bromo-5'-{[(tert-butyldimethylsilyl)oxy]methyl}-10'-(4-methylbenzenesulfonyl)-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione
null
null
null
InChI=1S/C23H22F4N6O4/c1-12(2)37-18-7-5-6-17(33-22(34)32(3)30-31-33)14(18)11-36-19-9-16(24)13(8-15(19)23(25,26)27)21-28-10-20(29-21)35-4/h5-10,12H,11H2,1-4H3,(H,28,29)
ALGHVOIHORSJNP-UHFFFAOYSA-N
COC1=CN=C(N1)C1=CC(=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C23H22F4N6O4
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null
1-(2-{[5-fluoro-4-(5-methoxy-1H-imidazol-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null