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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/C23H28N4O5/c1-6-20(21(26-30-4)18-13-9-10-14-19(18)24-2)32-25-15-16-11-7-8-12-17(16)22(27-31-5)23(28)29-3/h7-15,20,24H,6H2,1-5H3/b25-15+,26-21+,27-22+
AJBKPLBNLACLRN-NVPOUKQASA-N
CCC(O\N=C\C1=C(C=CC=C1)/C(=N\OC)/C(=O)OC)C(=N\OC)\C1=C(NC)C=CC=C1
C23H28N4O5
CCC(ON=CC1=C(C=CC=C1)C(=NOC)C(=O)OC)C(=NOC)C1=C(NC)C=CC=C1
null
methyl (2E)-2-{2-[(3E,7E)-5-ethyl-4-[2-(methylamino)phenyl]-2,6-dioxa-3,7-diazaocta-3,7-dien-8-yl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C16H9Cl2I2N3O3/c17-11-6-9(23(24)25)7-12(18)16(11)22-5-4-15(21-22)26-8-10-13(19)2-1-3-14(10)20/h1-7H,8H2
AJBKXJFVLSKNPZ-UHFFFAOYSA-N
ClC1=CC(=CC(Cl)=C1N1C=CC(OCC2=C(I)C=CC=C2I)=N1)[N](=O)=O
C16H9Cl2I2N3O3
null
null
1-(2,6-dichloro-4-nitrophenyl)-3-[(2,6-diiodophenyl)methoxy]-1H-pyrazole
null
null
null
InChI=1S/C29H26N8O3/c1-19-24-7-8-36(29-31-16-23(17-32-29)34(2)26(38)18-35-9-11-40-12-10-35)28(39)27(24)37(33-19)25-14-21-6-4-3-5-20(21)13-22(25)15-30/h3-8,13-14,16-17H,9-12,18H2,1-2H3
AJBLYUXIPIHCNG-UHFFFAOYSA-N
CN(C(=O)CN1CCOCC1)C1=CN=C(N=C1)N1C=CC2=C(N(N=C2C)C2=CC3=C(C=CC=C3)C=C2C#N)C1=O
C29H26N8O3
CN(C(=O)CN1CCOCC1)C1=CN=C(N=C1)N1C=CC2=C(N(N=C2C)C2=CC3=C(C=CC=C3)C=C2C#N)C1=O
null
N-{2-[1-(3-cyanonaphthalen-2-yl)-3-methyl-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyrimidin-5-yl}-N-methyl-2-(morpholin-4-yl)acetamide
null
null
null
InChI=1S/C27H28F3N3O5/c1-38-23-19-15-33(21-8-9-22(34)31-24(21)35)25(36)18(19)6-7-20(23)26(37)10-12-32(13-11-26)14-16-2-4-17(5-3-16)27(28,29)30/h2-7,21,37H,8-15H2,1H3,(H,31,34,35)
AJBNUDOTTWIOIQ-UHFFFAOYSA-N
COC1=C(C=CC2=C1CN(C2=O)C3CCC(=O)NC3=O)C4(CCN(CC4)CC5=CC=C(C=C5)C(F)(F)F)O
C27H28F3N3O5
COC1=C(C=CC2=C1CN(C2=O)C3CCC(=O)NC3=O)C4(CCN(CC4)CC5=CC=C(C=C5)C(F)(F)F)O
3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-[5-(4-hydroxy-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-4-methoxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C11H15NO/c1-2-12-8-11(13,9-12)10-6-4-3-5-7-10/h3-7,13H,2,8-9H2,1H3
AJBSQQOLTAPUAC-UHFFFAOYSA-N
CCN1CC(O)(C1)C1=CC=CC=C1
C11H15NO
CCN1CC(C1)(C2=CC=CC=C2)O
1-ethyl-3-phenylazetidin-3-ol
1-ethyl-3-phenylazetidin-3-ol
null
{"gb":1,"us":1}
null
InChI=1S/C21H23FN2O4/c1-4-9-28-20(25)11-16(15-7-5-6-8-19(15)26-2)17(12-23)14-10-18(22)21(27-3)24-13-14/h5-8,10,13,16-17H,4,9,11H2,1-3H3/t16-,17-/m1/s1
AJBTUDCOUOEGBW-RXQGYGPJSA-N
CCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(OC)C(F)=C1)C1=C(OC)C=CC=C1
C21H23FN2O4
null
null
propyl (3S,4S)-4-cyano-4-(5-fluoro-6-methoxypyridin-3-yl)-3-(2-methoxyphenyl)butanoate
null
null
null
InChI=1S/C15H18N6O2S/c1-23-8-11(16)17-7-18-12(8)20-14-19-10-9(24-14)13(22)21-15(10)5-3-2-4-6-15/h7H,2-6H2,1H3,(H,21,22)(H3,16,17,18,19,20)
AJBXSYPNLVVSJL-UHFFFAOYSA-N
COC1=C(N=CN=C1NC2=NC3=C(S2)C(=O)NC34CCCCC4)N
C15H18N6O2S
COC1=C(N=CN=C1NC2=NC3=C(S2)C(=O)NC34CCCCC4)N
2-[(6-amino-5-methoxypyrimidin-4-yl)amino]spiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-6-one
2'-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5',6'-dihydrospiro[cyclohexane-1,4'-pyrrolo[3,4-d][1,3]thiazol]-6'-one
null
null
null
InChI=1S/C24H34O4/c1-18-9-10-19(7-4-6-12-24(15-16-24)22(27)28)20(17-18)8-3-2-5-11-23(13-14-23)21(25)26/h9-10,17H,2-8,11-16H2,1H3,(H,25,26)(H,27,28)
AJBYZPITMNIXBB-UHFFFAOYSA-N
CC1=CC(=C(C=C1)CCCCC2(CC2)C(=O)O)CCCCCC3(CC3)C(=O)O
C24H34O4
CC1=CC(=C(C=C1)CCCCC2(CC2)C(=O)O)CCCCCC3(CC3)C(=O)O
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
1-(5-{2-[4-(1-carboxycyclopropyl)butyl]-5-methylphenyl}pentyl)cyclopropane-1-carboxylic acid
null
null
null
InChI=1S/C13H12N2O6S/c16-12(9-4-2-1-3-5-9)13(17)15-14-8-10-6-7-11(21-10)22(18,19)20/h1-8,12,16H,(H,15,17)(H,18,19,20)
AJBZCPZNAVRCKK-UHFFFAOYSA-N
OC(C(=O)NN=CC1=CC=C(O1)[S](O)(=O)=O)C1=CC=CC=C1
C13H12N2O6S
C1=CC=C(C=C1)C(C(=O)NN=CC2=CC=C(O2)S(=O)(=O)O)O
5-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]furan-2-sulfonic acid
5-{[(2-hydroxy-2-phenylacetamido)imino]methyl}furan-2-sulfonic acid
{"alternativeParents":["CHEMONTID:0002237","CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0000265","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003073"],"directParent":"...
null
null
InChI=1S/C16H23N3OS.C9H12ClN5O2/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13;1-11-9(13-15(16)17)14(2)6-7-3-4-8(10)12-5-7/h6-10,12H,11H2,1-5H3;3-5H,6H2,1-2H3,(H,11,13)
AJCALBZTNTWSGN-UHFFFAOYSA-N
CN=C(N[N](=O)=O)N(C)CC1=CN=C(Cl)C=C1.CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C
C25H35ClN8O3S
CN=C(NN(=O)=O)N(C)CC1=CN=C(Cl)C=C1.CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C
null
2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one; N'-[(6-chloropyridin-3-yl)methyl]-N',N''-dimethyl-N-nitroguanidine
null
null
null
InChI=1S/C49H72N14O17/c1-24(2)40(47(77)57-30(13-14-36(52)65)43(73)56-29(6-3-4-16-50)42(72)61-34(49(79)80)18-25-8-10-27(64)11-9-25)62-45(75)31(20-37(53)66)59-46(76)35-7-5-17-63(35)48(78)33(19-26-22-54-23-55-26)60-44(74)32(21-39(69)70)58-41(71)28(51)12-15-38(67)68/h8-11,22-24,28-35,40,64H,3-7,12-21,50-51H2,1-2H3,(H2,52,6...
AJCCCGZEWZKWTC-SLNDHPMMSA-N
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C49H72N14O17
null
null
(4S)-4-amino-4-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-carboxyethyl]ca...
null
null
null
InChI=1S/C28H21F3N4/c1-35(18-25-26(30)14-24(29)15-27(25)31)34-28(13-22-16-32-19-33-17-22)23-11-9-21(10-12-23)8-7-20-5-3-2-4-6-20/h2-6,9-12,14-17,19H,13,18H2,1H3
AJCCPQLOWNHQRZ-UHFFFAOYSA-N
CN(CC1=C(F)C=C(F)C=C1F)N=C(CC1=CN=CN=C1)C1=CC=C(C=C1)C#CC1=CC=CC=C1
C28H21F3N4
null
null
5-(2-{2-methyl-2-[(2,4,6-trifluorophenyl)methyl]hydrazin-1-ylidene}-2-[4-(2-phenylethynyl)phenyl]ethyl)pyrimidine
null
null
null
InChI=1S/C12H14N4OS/c1-12-6-8(10-9(17-12)4-5-18-10)15(2)11(14-7-13)16(12)3/h4-5,8H,6H2,1-3H3/b14-11-
AJCKIBXWQHPBNC-KAMYIIQDSA-N
[H]C12CC(C)(OC3=C1SC=C3)N(C)\C(=N/C#N)N2C
C12H14N4OS
null
null
{[(10Z)-8,9,11-trimethyl-7-oxa-3-thia-9,11-diazatricyclo[6.3.1.0²,⁶]dodeca-2(6),4-dien-10-ylidene]amino}formonitrile
null
null
null
InChI=1S/C25H35N3O5S2/c1-25(2)13-17(29)22(18(30)14-25)23(32)16-15-27-19(8-9-20(31)26-3)28(24(16)33)10-5-4-7-21-34-11-6-12-35-21/h15,21,29H,4-14H2,1-3H3,(H,26,31)
AJCMVUYAKUOAOL-UHFFFAOYSA-N
CNC(=O)CCC1=NC=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C(=O)N1CCCCC1SCCCS1
C25H35N3O5S2
null
null
3-{1-[4-(1,3-dithian-2-yl)butyl]-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-6-oxo-1,6-dihydropyrimidin-2-yl}-N-methylpropanamide
null
null
null
InChI=1S/C25H27ClF3N7O3/c1-12(2)31-22(37)16-10-15(33-24(39)32-13(3)4)9-14(5)20(16)34-23(38)18-11-19(25(27,28)29)35-36(18)21-17(26)7-6-8-30-21/h6-13H,1-5H3,(H,31,37)(H,34,38)(H2,32,33,39)
AJCOEECIVTUGHX-UHFFFAOYSA-N
CC(C)NC(=O)NC1=CC(C(=O)NC(C)C)=C(NC(=O)C2=CC(=NN2C2=C(Cl)C=CC=N2)C(F)(F)F)C(C)=C1
C25H27ClF3N7O3
null
null
1-(3-chloropyridin-2-yl)-N-{2-methyl-6-[(propan-2-yl)carbamoyl]-4-{[(propan-2-yl)carbamoyl]amino}phenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C30H22N4O/c1-30(2)28(27(21-33)29(35-30)23(19-31)20-32)18-15-22-13-16-26(17-14-22)34(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-18H,1-2H3/b18-15+
AJCOFSGQYILSOV-OBGWFSINSA-N
CC1(C)OC(=C(C#N)C#N)C(C#N)=C1\C=C\C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
C30H22N4O
CC1(C(=C(C(=C(C#N)C#N)O1)C#N)C=CC2=CC=C(C=C2)N(C3=CC=CC=C3)C4=CC=CC=C4)C
2-[3-cyano-5,5-dimethyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
2-{3-cyano-4-[(E)-2-[4-(diphenylamino)phenyl]ethenyl]-5,5-dimethyl-2,5-dihydrofuran-2-ylidene}propanedinitrile
{"intermediateNodes":["CHEMONTID:0002452"],"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0000051","CHEMONTID:0000037","CHEMONTID:0000284","CHEMONTID:0001983","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0000323","CHEMONTID:0004150"],"substituents":["Tertiary aromatic amine","Aromatic monoterpenoid","Monocy...
{"wo":1,"us":2}
null
InChI=1S/C8H10N4O2.C3H8O3S/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-2-3-7(4,5)6/h4H,1-3H3;2-3H2,1H3,(H,4,5,6)
AJCOJMPFRUIAES-UHFFFAOYSA-N
CCC[S](O)(=O)=O.CN1C=NC2=C1C(=O)N(C)C(=O)N2C
C11H18N4O5S
null
null
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; propane-1-sulfonic acid
null
null
null
InChI=1S/C36H55N11O22/c1-13(37)28(60)43-19(10-27(58)59)33(65)44-18(9-23(39)51)32(64)46-21(12-49)35(67)47-20(11-48)34(66)45-17(8-22(38)50)31(63)41-14(2-5-24(52)53)29(61)40-15(3-6-25(54)55)30(62)42-16(36(68)69)4-7-26(56)57/h13-21,48-49H,2-12,37H2,1H3,(H2,38,50)(H2,39,51)(H,40,61)(H,41,63)(H,42,62)(H,43,60)(H,44,65)(H,45,...
AJCPDZIRKACLEP-DWGGVTEXSA-N
C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C36H55N11O22
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
null
null
null
InChI=1S/2C13H18N6O2.C4H4O4/c2*20-12(16-3-1-10-6-14-8-18-10)5-13(21)17-4-2-11-7-15-9-19-11;5-3(6)1-2-4(7)8/h2*6-9H,1-5H2,(H,14,18)(H,15,19)(H,16,20)(H,17,21);1-2H,(H,5,6)(H,7,8)/b;;2-1+
AJCPSNYSVFAAGG-WXXKFALUSA-N
O=C(CC(=O)NCCC1=CN=CN1)NCCC1=CN=CN1.O=C(CC(=O)NCCC1=CN=CN1)NCCC1=CN=CN1.OC(=O)\C=C\C(O)=O
C30H40N12O8
OC(=O)C=CC(O)=O.O=C(CC(=O)NCCC1=CN=CN1)NCCC1=CN=CN1.O=C(CC(=O)NCCC1=CN=CN1)NCCC1=CN=CN1
null
(2E)-but-2-enedioic acid; bis(N,N'-bis[2-(1H-imidazol-5-yl)ethyl]propanediamide)
null
null
null
InChI=1S/C20H13ClF4N2O3/c1-2-5-29-18(28)8-13(11-3-4-15(21)16(22)6-11)14(9-26)12-7-17(23)19(27-10-12)30-20(24)25/h1,3-4,6-7,10,13-14,20H,5,8H2/t13-,14+/m1/s1
AJCPZNSEZHYYON-DUXBJXIBSA-N
FC(F)OC1=NC=C(C=C1F)[C@H](C#N)[C@H](CC(=O)OCC#C)C1=CC(F)=C(Cl)C=C1
C20H13ClF4N2O3
null
null
prop-2-yn-1-yl (3S,4R)-3-(4-chloro-3-fluorophenyl)-4-cyano-4-[6-(difluoromethoxy)-5-fluoropyridin-3-yl]butanoate
null
null
null
InChI=1S/C18H15ClF3NO/c1-23(2)11-15(12-7-9-13(19)10-8-12)17(24)14-5-3-4-6-16(14)18(20,21)22/h3-11H,1-2H3/b15-11+
AJCQRQHKNMKEBT-RVDMUPIBSA-N
CN(C)/C=C(\C1=CC=C(C=C1)Cl)/C(=O)C2=CC=CC=C2C(F)(F)F
C18H15ClF3NO
CN(C)C=C(C1=CC=C(C=C1)Cl)C(=O)C2=CC=CC=C2C(F)(F)F
(E)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
(2E)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
null
null
null
InChI=1S/C22H23ClN2O5S/c1-14-4-9-17(26)12-19(14)30-22(28)18-13-24-20(15-5-7-16(23)8-6-15)25(21(18)27)10-3-11-31-29-2/h5-8,12-14H,3-4,9-11H2,1-2H3
AJCQXSBZHINUQX-UHFFFAOYSA-N
COSCCCN1C(=O)C(=CN=C1C1=CC=C(Cl)C=C1)C(=O)OC1=CC(=O)CCC1C
C22H23ClN2O5S
null
null
6-methyl-3-oxocyclohex-1-en-1-yl 2-(4-chlorophenyl)-1-[3-(methoxysulfanyl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C18H26N2O2Si/c1-13-19-16(17(21)20(13)5)12-14-8-10-15(11-9-14)22-23(6,7)18(2,3)4/h8-12H,1-7H3
AJCXVSYZGHSQIZ-UHFFFAOYSA-N
CN1C(C)=NC(=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C1=O
C18H26N2O2Si
null
null
4-({4-[(tert-butyldimethylsilyl)oxy]phenyl}methylidene)-1,2-dimethyl-4,5-dihydro-1H-imidazol-5-one
null
null
null
InChI=1S/C18H27NO4/c1-14-6-5-7-15(12-14)22-13-18(21)8-10-19(11-9-18)16(20)23-17(2,3)4/h5-7,12,21H,8-11,13H2,1-4H3
AJCYEPDQJJRLCI-UHFFFAOYSA-N
CC1=CC=CC(OCC2(O)CCN(CC2)C(=O)OC(C)(C)C)=C1
C18H27NO4
CC1=CC=CC(OCC2(O)CCN(CC2)C(=O)OC(C)(C)C)=C1
null
tert-butyl 4-hydroxy-4-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
null
null
null
InChI=1S/C17H29ClN2O2/c18-17(22)20-13-11-19(12-14-20)16(21)10-6-2-5-9-15-7-3-1-4-8-15/h15H,1-14H2
AJDCDDYZUBAUAX-UHFFFAOYSA-N
C1CCC(CC1)CCCCCC(=O)N2CCN(CC2)C(=O)Cl
C17H29ClN2O2
C1CCC(CC1)CCCCCC(=O)N2CCN(CC2)C(=O)Cl
4-(6-cyclohexylhexanoyl)piperazine-1-carbonyl chloride
4-(6-cyclohexylhexanoyl)piperazine-1-carbonyl chloride
null
null
null
InChI=1S/C39H56ClN3O11S/c1-22-13-12-14-29(51-10)39(48)21-28(52-36(47)41-39)23(2)34-38(6,54-34)30(20-32(45)43(8)26-18-25(17-22)19-27(50-9)33(26)40)53-35(46)24(3)42(7)31(44)15-16-37(4,5)55(11)49/h12-14,18-19,23-24,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)/b14-12+,22-13+/t23-,24+,28+,29-,30+,34+,38+,39+,55-/m1/s1
AJDCGIHCKARWIT-FFYNWFDXSA-N
[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N(C)C1=C(Cl)C(OC)=CC(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)=C1)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)[S@@](C)=O
C39H56ClN3O11S
null
null
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18-pentaen-6-yl (2S)-2-{4-[(R)-methanesulfinyl]-N,4-dimethylpentanamido}propanoate
null
null
null
InChI=1S/C13H22N2/c1-2-3-4-5-6-8-12-9-7-10-13(11-12)15-14/h7,9-11,15H,2-6,8,14H2,1H3
AJDDWGCQQLJZCJ-UHFFFAOYSA-N
CCCCCCCC1=CC(=CC=C1)NN
C13H22N2
CCCCCCCC1=CC(=CC=C1)NN
(3-heptylphenyl)hydrazine
(3-heptylphenyl)hydrazine
{"alternativeParents":["CHEMONTID:0004150","CHEMONTID:0000112"],"directParent":"CHEMONTID:0000113","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000113","substituents":["Phenylhydrazine","Organic nitrogen compound","Hydrocarbon deriv...
{"ca":1,"de":1,"ep":3,"us":1,"wo":1}
null
InChI=1S/C41H42F2N12O4/c1-22-45-31-13-25(43)12-28-30-6-5-7-35(47-30)46-26-15-33(40(57)51(3)20-27(58-4)21-53(22)36(28)31)54(19-26)37-29-16-44-55-32-9-8-24(42)14-34(32)59-11-10-50(2)39(56)23-17-52(18-23)41(48-37)49-38(29)55/h5-9,12-14,16,23,26-27,33H,10-11,15,17-21H2,1-4H3,(H,46,47)/t26-,27-,33-/m0/s1
AJDHHMCEHAZGJQ-SECNDIFOSA-N
CC1=NC2=CC(=CC3=C2N1C[C@H](CN(C(=O)[C@@H]4C[C@@H](CN4C5=NC6=NC7=C5C=NN7C8=C(C=C(C=C8)F)OCCN(C(=O)C9CN6C9)C)NC1=CC=CC3=N1)C)OC)F
C41H42F2N12O4
CC1=NC2=CC(=CC3=C2N1CC(CN(C(=O)C4CC(CN4C5=NC6=NC7=C5C=NN7C8=C(C=C(C=C8)F)OCCN(C(=O)C9CN6C9)C)NC1=CC=CC3=N1)C)OC)F
12-fluoro-20-[(8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-10-yl]-6-methyl-9-oxa-2,6,16,17,21,22-hexazapentacyclo[14.5.2.12,4.010,15.019,23]tetracosa-1(22),10(15),11,13,17,19(23),20-heptaen-5-one
(6Z,8S,11S,15S)-22-fluoro-10-{12-fluoro-6-methyl-5-oxo-9-oxa-2,6,16,17,21,22-hexaazapentacyclo[14.5.2.1²,⁴.0¹⁰,¹⁵.0¹⁹,²³]tetracosa-1(21),10,12,14,17,19,22-heptaen-20-yl}-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexaazapentacyclo[15.6.1.1²,⁶.1⁸,¹¹.0²⁰,²⁴]hexacosa-1(23),2,4,6,18,20(24),21-heptaen-12-one
null
null
null
InChI=1S/C31H43FN2O6S/c1-5-7-13-34(41(37,38)20-21(3)4)15-14-33-19-25(22-8-10-27-23(17-22)12-16-40-27)29(31(35)36)30(33)24-9-11-28(39-6-2)26(32)18-24/h8-11,17-18,21,25,29-30H,5-7,12-16,19-20H2,1-4H3,(H,35,36)/t25-,29-,30+/m1/s1
AJDHIHGXZVAKNH-RKJPZGCHSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(OCC)C=C1)C(O)=O)C1=CC=C2OCCC2=C1)[S](=O)(=O)CC(C)C
C31H43FN2O6S
CCCCN(CCN1CC(C(C1C1=CC(F)=C(OCC)C=C1)C(O)=O)C1=CC=C2OCCC2=C1)S(=O)(=O)CC(C)C
null
(2R,3R,4S)-1-[2-(N-butyl2-methylpropanesulfonamido)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethoxy-3-fluorophenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C12H14N2O2/c1-12(2,3)11-14-13-10(16-11)8-5-4-6-9(15)7-8/h4-7,15H,1-3H3
AJDIKFSNLMNNBS-UHFFFAOYSA-N
CC(C)(C)C1=NN=C(O1)C1=CC(O)=CC=C1
C12H14N2O2
CC(C)(C)C1=NN=C(O1)C2=CC(=CC=C2)O
3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenol
3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenol
{"alternativeParents":["CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0002925","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004647","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C19H10BrClF4N8O/c20-9-7-11(30-31-17(9)33-18(15(24)25)29-16(32-33)14(22)23)8-3-1-2-4-10(8)28-19(34)12-13(21)27-6-5-26-12/h1-7,14-15H,(H,28,34)
AJDNBTGLXUGXNL-UHFFFAOYSA-N
FC(F)C1=NN(C(=N1)C(F)F)C1=C(Br)C=C(N=N1)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1
C19H10BrClF4N8O
null
null
N-(2-{6-[3,5-bis(difluoromethyl)-1H-1,2,4-triazol-1-yl]-5-bromopyridazin-3-yl}phenyl)-3-chloropyrazine-2-carboxamide
null
null
null
InChI=1S/C7H14O4S.Na/c1-7(2)6-11-4-3-5-12(8,9)10;/h1,3-6H2,2H3,(H,8,9,10);
AJDZFFZYFPEAMU-UHFFFAOYSA-N
[Na].CC(=C)COCCC[S](O)(=O)=O
C7H14NaO4S
null
null
3-[(2-methylprop-2-en-1-yl)oxy]propane-1-sulfonic acid sodium
null
null
null
InChI=1S/C53H87N11O10/c1-14-32(11)43(64-46(66)37(54)21-28(3)4)51(71)57-34(13)45(65)63-44(33(12)15-2)52(72)61-40(24-35-19-17-16-18-20-35)49(69)59-38(22-29(5)6)47(67)58-39(23-30(7)8)48(68)60-41(25-36-26-55-27-56-36)50(70)62-42(31(9)10)53(73)74/h16-20,26-34,37-44H,14-15,21-25,54H2,1-13H3,(H,55,56)(H,57,71)(H,58,67)(H,59,6...
AJDZUXCPJCUKCB-URLOBIIUSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(O)=O
C53H87N11O10
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylpentanamido]propanamido]-3-methylpentanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C15H8F6N2O2/c16-14(17,18)5-8-3-1-2-4-9(8)10(6-22)13(24)12-11(7-25-23-12)15(19,20)21/h1-4,7,10H,5H2
AJEGOAGAVMUNES-UHFFFAOYSA-N
FC(F)(F)CC1=C(C=CC=C1)C(C#N)C(=O)C1=NOC=C1C(F)(F)F
C15H8F6N2O2
FC(F)(F)CC1=C(C=CC=C1)C(C#N)C(=O)C1=NOC=C1C(F)(F)F
null
3-oxo-2-[2-(2,2,2-trifluoroethyl)phenyl]-3-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propanenitrile
null
null
null
InChI=1S/C34H21N3/c1-2-12-24-21-32-29(20-23(24)11-1)26-15-6-8-19-31(26)37(32)34-35-30-18-7-5-16-28(30)33(36-34)27-17-9-13-22-10-3-4-14-25(22)27/h1-21H
AJEHZAMSFOBQGQ-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC=C2C3=NC(=NC4=CC=CC=C43)N5C6=CC=CC=C6C7=CC8=CC=CC=C8C=C75
C34H21N3
C1=CC=C2C(=C1)C=CC=C2C3=NC(=NC4=CC=CC=C43)N5C6=CC=CC=C6C7=CC8=CC=CC=C8C=C75
5-(4-naphthalen-1-ylquinazolin-2-yl)benzo[b]carbazole
2-{5H-benzo[b]carbazol-5-yl}-4-(naphthalen-1-yl)quinazoline
null
null
null
InChI=1S/C19H18Cl2FN5S/c1-9-7-11-6-5-10(9)8-26(11)17-15(14-12(20)3-2-4-13(14)22)16(21)23-18-24-19(28)25-27(17)18/h2-4,9-11H,5-8H2,1H3,(H,25,28)
AJEKENLJWHNJIA-UHFFFAOYSA-N
CC1CC2CCC1CN2C1=C(C(Cl)=NC2=NC(=S)NN12)C1=C(Cl)C=CC=C1F
C19H18Cl2FN5S
CC1CC2CCC1CN2C1=C(C(Cl)=NC2=NC(=S)NN12)C1=C(Cl)C=CC=C1F
null
5-chloro-6-(2-chloro-6-fluorophenyl)-7-{5-methyl-2-azabicyclo[2.2.2]octan-2-yl}-1H,2H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
null
null
null
InChI=1S/C21H16Cl2F3N3O3/c1-10(28-11(2)30)18-15-3-4-31-19(15)16(9-27-18)17-8-20(32-29-17,21(24,25)26)12-5-13(22)7-14(23)6-12/h3-7,9-10H,8H2,1-2H3,(H,28,30)/t10-,20?/m1/s1
AJEKZQLIFVEMAV-LZGFGWTLSA-N
C[C@@H](NC(C)=O)C1=C2C=COC2=C(C=N1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C21H16Cl2F3N3O3
null
null
N-[(1R)-1-{7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]furo[3,2-c]pyridin-4-yl}ethyl]acetamide
null
null
null
InChI=1S/C24H21BrN2O2/c1-17-6-5-9-19(12-17)22(15-26)21(20-10-11-27-23(25)13-20)14-24(28)29-16-18-7-3-2-4-8-18/h2-13,21-22H,14,16H2,1H3/t21-,22+/m0/s1
AJEPETWEWJVESQ-FCHUYYIVSA-N
CC1=CC=CC(=C1)[C@@H](C#N)[C@@H](CC(=O)OCC1=CC=CC=C1)C1=CC=NC(Br)=C1
C24H21BrN2O2
null
null
benzyl (3R,4S)-3-(2-bromopyridin-4-yl)-4-cyano-4-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C8H12O3/c1-6(9)4-8(10)5-7(2)11-3/h4-5,9H,1-3H3
AJERERISIBQNSV-UHFFFAOYSA-N
COC(C)=CC(=O)C=C(C)O
C8H12O3
null
null
2-hydroxy-6-methoxyhepta-2,5-dien-4-one
null
null
null
InChI=1S/C20H26O3/c1-5-9-18(22)23-17-13-20(3,4)12-16(21)19(17)15-11-8-7-10-14(15)6-2/h7-8,10-11H,5-6,9,12-13H2,1-4H3
AJEVYLWJLGOWFM-UHFFFAOYSA-N
CCCC(=O)OC1=C(C(=O)CC(C)(C)C1)C1=C(CC)C=CC=C1
C20H26O3
null
null
2-(2-ethylphenyl)-5,5-dimethyl-3-oxocyclohex-1-en-1-yl butanoate
null
null
null
InChI=1S/C21H16Cl2F3N3O5S/c22-14-2-1-10(5-15(14)23)20(21(24,25)26)6-16(29-34-20)13-7-27-17(18-12(13)3-4-33-18)19(30)28-11-8-35(31,32)9-11/h1-2,5,7,11H,3-4,6,8-9H2,(H,28,30)
AJEXGBQZZZPCCW-UHFFFAOYSA-N
FC(F)(F)C1(CC(=NO1)C1=C2CCOC2=C(N=C1)C(=O)NC1C[S](=O)(=O)C1)C1=CC(Cl)=C(Cl)C=C1
C21H16Cl2F3N3O5S
null
null
4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(1,1-dioxo-1λ⁶-thietan-3-yl)-2H,3H-furo[2,3-c]pyridine-7-carboxamide
null
null
null
InChI=1S/C22H16F3N5O2/c23-22(24,25)21(19-6-8-26-13-28-19)10-18(29-32-21)14-4-5-17-15(9-14)11-30(20(17)31)12-16-3-1-2-7-27-16/h1-9,13H,10-12H2
AJEYCRRMMHUFPK-UHFFFAOYSA-N
FC(F)(F)C1(CC(=NO1)C1=CC=C2C(CN(CC3=CC=CC=N3)C2=O)=C1)C1=NC=NC=C1
C22H16F3N5O2
null
null
2-[(pyridin-2-yl)methyl]-5-[5-(pyrimidin-4-yl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C18H13F3N4O/c1-3-13-4-5-15(25-11-14(10-24-25)7-18(19,20)21)16(6-13)26-17-22-8-12(2)9-23-17/h1,4-6,8-11H,7H2,2H3
AJFFPERCGVXUOB-UHFFFAOYSA-N
CC1=CN=C(OC2=C(C=CC(=C2)C#C)N2C=C(CC(F)(F)F)C=N2)N=C1
C18H13F3N4O
null
null
2-{5-ethynyl-2-[4-(2,2,2-trifluoroethyl)-1H-pyrazol-1-yl]phenoxy}-5-methylpyrimidine
null
null
null
InChI=1S/C12H12O4/c13-10-2-1-5-16-11-6-8(7-12(14)15)3-4-9(10)11/h3-4,6H,1-2,5,7H2,(H,14,15)
AJFHJPGSWQAAQL-UHFFFAOYSA-N
C1CC(=O)C2=C(C=C(C=C2)CC(=O)O)OC1
C12H12O4
C1CC(=O)C2=C(C=C(C=C2)CC(=O)O)OC1
2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-8-yl)acetic acid
2-(5-oxo-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)acetic acid
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001910","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"ca":1,"us":1}
null
InChI=1S/C22H17BrCl2F3N3O2/c1-2-29-21(33)19-14(7-12(24)8-17(19)25)20(32)30-18-10-31(11-22(26,27)28)9-15(18)13-5-3-4-6-16(13)23/h3-10H,2,11H2,1H3,(H,29,33)(H,30,32)
AJFIDDUGGOYJIM-UHFFFAOYSA-N
CCNC(=O)C1=C(C=C(Cl)C=C1Cl)C(=O)NC1=CN(CC(F)(F)F)C=C1C1=C(Br)C=CC=C1
C22H17BrCl2F3N3O2
null
null
N1-[4-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]-3,5-dichloro-N2-ethylbenzene-1,2-dicarboxamide
null
null
null
InChI=1S/C27H25NO6S/c1-4-32-25(29)17-7-11-20(12-8-17)28-21-13-9-18(26(30)33-5-2)15-23(21)35-24-16-19(10-14-22(24)28)27(31)34-6-3/h7-16H,4-6H2,1-3H3
AJFILZHMZAUZCA-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C(=O)OCC)SC4=C2C=CC(=C4)C(=O)OCC
C27H25NO6S
CCOC(=O)C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C(=O)OCC)SC4=C2C=CC(=C4)C(=O)OCC
diethyl 10-(4-ethoxycarbonylphenyl)phenothiazine-3,7-dicarboxylate
3,7-diethyl 10-[4-(ethoxycarbonyl)phenyl]-10H-phenothiazine-3,7-dicarboxylate
null
null
null
InChI=1S/C24H21N3O5/c1-2-14-5-3-6-15(11-14)23-25-13-18(22(30)21-19(28)7-4-8-20(21)29)24(31)27(23)17-10-9-16(12-17)26-32/h1,3,5-6,11,13,17,28,32H,4,7-10,12H2
AJFLPVZDUPBLSG-UHFFFAOYSA-N
ON=C1CCC(C1)N1C(=O)C(=CN=C1C1=CC(=CC=C1)C#C)C(=O)C1=C(O)CCCC1=O
C24H21N3O5
null
null
2-(3-ethynylphenyl)-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3-[3-(hydroxyimino)cyclopentyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H23N5O2/c1-2-29-22-10-6-5-9-21(22)24-23-19-11-12-20(18-8-4-3-7-17(18)19)25-26-27-13-15-28-16-14-27/h3-12H,2,13-16H2,1H3
AJFNLUGNHKNBCC-UHFFFAOYSA-N
CCOC1=C(C=CC=C1)N=NC1=CC=C(N=NN2CCOCC2)C2=C1C=CC=C2
C22H23N5O2
null
null
4-(2-{4-[2-(2-ethoxyphenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)morpholine
null
null
null
InChI=1S/C21H37N3S/c1-2-3-4-5-6-7-8-9-10-11-15-18-20-22-23-21(25)24(20)19-16-13-12-14-17-19/h3-4,19H,2,5-18H2,1H3,(H,23,25)
AJFSWVLMQBSBTI-UHFFFAOYSA-N
CCC=CCCCCCCCCCC1=NNC(=S)N1C1CCCCC1
C21H37N3S
null
null
4-cyclohexyl-3-(tridec-10-en-1-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
null
null
null
InChI=1S/C21H16O4/c1-15-18(24-20(22)16-9-4-2-5-10-16)13-8-14-19(15)25-21(23)17-11-6-3-7-12-17/h2-14H,1H3
AJFVSPMJQTWONR-UHFFFAOYSA-N
CC1=C(OC(=O)C2=CC=CC=C2)C=CC=C1OC(=O)C1=CC=CC=C1
C21H16O4
CC1=C(C=CC=C1OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
(3-benzoyloxy-2-methylphenyl) benzoate
3-(benzoyloxy)-2-methylphenyl benzoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002319","CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0001238","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Depside backbone","Benzoate ester","Phenol ester","Benzoic acid or derivativ...
{"wo":3,"ep":9,"us":21}
null
InChI=1S/C26H26N2O5S/c1-28(18-17-26(29)33-3)24-16-15-23(32-2)19-21(24)14-13-20-9-7-8-12-25(20)34(30,31)27-22-10-5-4-6-11-22/h4-12,15-16,19,27H,17-18H2,1-3H3
AJFXLUNYBZZXSD-UHFFFAOYSA-N
COC(=O)CCN(C)C1=C(C=C(OC)C=C1)C#CC1=C(C=CC=C1)[S](=O)(=O)NC1=CC=CC=C1
C26H26N2O5S
null
null
methyl 3-[(4-methoxy-2-{2-[2-(phenylsulfamoyl)phenyl]ethynyl}phenyl)(methyl)amino]propanoate
null
null
null
InChI=1S/C23H32N2O5S/c1-4-14-30-20-13-12-17(15-21(20)29-3)18-8-6-7-9-19(18)24-23(26)22(16-10-11-16)25-31(27,28)5-2/h1,12-13,15-16,18-19,22,25H,5-11,14H2,2-3H3,(H,24,26)
AJFZPQMIAPYEDK-UHFFFAOYSA-N
CC[S](=O)(=O)NC(C1CC1)C(=O)NC1CCCCC1C1=CC(OC)=C(OCC#C)C=C1
C23H32N2O5S
null
null
2-cyclopropyl-2-ethanesulfonamido-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]cyclohexyl}acetamide
null
null
null
InChI=1S/4C8H5ClO4.8C5H5N.4Cu/c4*9-5-1-4(3-10)7(11)6(2-5)8(12)13;8*1-2-4-6-5-3-1;;;;/h4*1-3,11H,(H,12,13);8*1-5H;;;;/q;;;;;;;;;;;;4*+2/p-8
AJGADBCOVPFXPI-UHFFFAOYSA-F
ClC1=CC(C=O)=C2[O-][Cu++]3([O-]\C(=[O]/[Cu++]4([O-]\C(=[O]/[Cu++]5([O-]\C(=[O]/[Cu++]6([O-]\C(=[O]/3)C3=CC(Cl)=CC(C=O)=C3[O-]6)([N]3=CC=CC=C3)[N]3=CC=CC=C3)C3=CC(Cl)=CC(C=O)=C3[O-]5)([N]3=CC=CC=C3)[N]3=CC=CC=C3)C3=CC(Cl)=CC(C=O)=C3[O-]4)([N]3=CC=CC=C3)[N]3=CC=CC=C3)C2=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1
C72H52Cl4Cu4N8O16
null
null
null
null
null
null
InChI=1S/C22H22O3/c1-14-6-8-16(20(23)10-14)12-18-4-3-5-19(22(18)25)13-17-9-7-15(2)11-21(17)24/h6-13,23-24H,3-5H2,1-2H3/b18-12+,19-13+
AJGBRGSOQZBJFR-KLCVKJMQSA-N
CC1=CC(O)=C(\C=C2/CCC\C(=C/C3=C(O)C=C(C)C=C3)C2=O)C=C1
C22H22O3
null
null
(2E,6E)-2,6-bis[(2-hydroxy-4-methylphenyl)methylidene]cyclohexan-1-one
null
null
null
InChI=1S/C21H21FN2O2/c1-21(9-10-21)14-26-20(25)11-17(19-8-7-16(22)13-24-19)18(12-23)15-5-3-2-4-6-15/h2-8,13,17-18H,9-11,14H2,1H3/t17-,18+/m0/s1
AJGFLDRDILRHIX-ZVOYONDMSA-N
CC1(COC(=O)C[C@@H]([C@H](C#N)C2=CC=CC=C2)C2=CC=C(F)C=N2)CC1
C21H21FN2O2
null
null
(1-methylcyclopropyl)methyl (3S,4S)-4-cyano-3-(5-fluoropyridin-2-yl)-4-phenylbutanoate
null
null
null
InChI=1S/C32H28N2O4/c1-37-30-22-24(17-19-31(35)33-21-20-25-10-8-9-11-26(25)23-33)16-18-29(30)38-32(36)34(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-19,22H,20-21,23H2,1H3/b19-17+
AJGKMXXAHDHHEF-HTXNQAPBSA-N
COC1=C(C=CC(=C1)/C=C/C(=O)N2CCC3=CC=CC=C3C2)OC(=O)N(C4=CC=CC=C4)C5=CC=CC=C5
C32H28N2O4
COC1=C(C=CC(=C1)C=CC(=O)N2CCC3=CC=CC=C3C2)OC(=O)N(C4=CC=CC=C4)C5=CC=CC=C5
[4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-diphenylcarbamate
2-methoxy-4-[(1E)-3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)prop-1-en-1-yl]phenyl N,N-diphenylcarbamate
null
null
null
InChI=1S/C15H11ClN2O2S/c16-15-4-2-1-3-11(15)9-14(10-17)21(19,20)13-7-5-12(18)6-8-13/h1-9H,18H2
AJGNXBDLWHMIDX-UHFFFAOYSA-N
NC1=CC=C(C=C1)[S](=O)(=O)C(=CC1=C(Cl)C=CC=C1)C#N
C15H11ClN2O2S
null
null
2-(4-aminobenzenesulfonyl)-3-(2-chlorophenyl)prop-2-enenitrile
null
null
null
InChI=1S/C25H24Cl2N4O3S/c1-13-14(2)34-24(35-4)23(13)17-10-20(27)22(11-19(17)26)33-12-18-16(15-8-9-15)6-5-7-21(18)31-25(32)30(3)28-29-31/h5-7,10-11,15H,8-9,12H2,1-4H3
AJGOEOWOQUKIAJ-UHFFFAOYSA-N
CSC1=C(C(C)=C(C)O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2)C=C1Cl
C25H24Cl2N4O3S
null
null
1-[3-cyclopropyl-2-({2,5-dichloro-4-[4,5-dimethyl-2-(methylsulfanyl)furan-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H19NO2/c24-22(25-16-17-10-4-1-5-11-17)23-20(18-12-6-2-7-13-18)21(23)19-14-8-3-9-15-19/h1-15,20-21H,16H2/t20-,21+,23?
AJGPAUAUGRHDSZ-TYABSZSSSA-N
O=C(OCC1=CC=CC=C1)N1[C@H]([C@H]1C1=CC=CC=C1)C1=CC=CC=C1
C22H19NO2
O=C(OCC1=CC=CC=C1)N1C(C1C1=CC=CC=C1)C1=CC=CC=C1
null
benzyl (2R,3S)-2,3-diphenylaziridine-1-carboxylate
null
null
null
InChI=1S/C18H24O6/c1-18(8-11(18)10-6-4-3-5-7-10)17-22-9-12-15(24-17)13(19)14(20)16(21-2)23-12/h3-7,11-17,19-20H,8-9H2,1-2H3/t11-,12+,13+,14+,15+,16-,17+,18+/m0/s1
AJGTZBMLBVREFL-ZTOJQDGJSA-N
[H][C@@]12CO[C@]([H])(O[C@@]1([H])[C@H](O)[C@@H](O)[C@@H](OC)O2)[C@]1(C)C[C@H]1C1=CC=CC=C1
C18H24O6
[H]C12COC([H])(OC1([H])C(O)C(O)C(OC)O2)C1(C)CC1C1=CC=CC=C1
null
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-[(1R,2S)-1-methyl-2-phenylcyclopropyl]-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
null
null
null
InChI=1S/C16H18N4O3S/c21-14(9-20-6-2-1-3-7-20)17-16-19-18-15(24-16)11-4-5-12-13(8-11)23-10-22-12/h4-5,8H,1-3,6-7,9-10H2,(H,17,19,21)
AJGYEXFLDNFUMM-UHFFFAOYSA-N
C1CCN(CC1)CC(=O)NC2=NN=C(S2)C3=CC4=C(C=C3)OCO4
C16H18N4O3S
C1CCN(CC1)CC(=O)NC2=NN=C(S2)C3=CC4=C(C=C3)OCO4
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide
N-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-(piperidin-1-yl)acetamide
{"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0003282","CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C21H23N7OS/c1-14-11-15(2)28(26-14)13-19(29)27-10-6-17(12-27)20-23-9-5-18(24-20)25-21(30)16-3-7-22-8-4-16/h3-5,7-9,11,17H,6,10,12-13H2,1-2H3,(H,23,24,25,30)
AJHADTVLCZNXGV-UHFFFAOYSA-N
CC1=NN(CC(=O)N2CCC(C2)C2=NC=CC(NC(=S)C3=CC=NC=C3)=N2)C(C)=C1
C21H23N7OS
null
null
N-(2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}pyrimidin-4-yl)pyridine-4-carbothioamide
null
null
null
InChI=1S/C61H85N19O11/c1-33(2)22-45(53(83)78-49(60(90)91)24-36-28-70-43-16-7-5-13-40(36)43)75-55(85)47(25-37-29-66-31-71-37)76-56(86)48(26-38-30-67-32-72-38)77-58(88)51(34(3)81)79-57(87)50-18-11-21-80(50)59(89)44(17-8-9-19-62)73-54(84)46(23-35-27-69-42-15-6-4-12-39(35)42)74-52(82)41(63)14-10-20-68-61(64)65/h4-7,12-13,1...
AJHGBAYWZRGMOV-PQAUTVRSSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C61H85N19O11
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic a...
null
null
null
InChI=1S/C16H22N2O3/c1-16(2,20)10-11-3-6-18(7-4-11)15(19)13-9-14-12(17-13)5-8-21-14/h5,8-9,11,17,20H,3-4,6-7,10H2,1-2H3
AJHJIRDEPAEXHN-UHFFFAOYSA-N
CC(C)(O)CC1CCN(CC1)C(=O)C1=CC2=C(N1)C=CO2
C16H22N2O3
null
null
1-(1-{4H-furo[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)-2-methylpropan-2-ol
null
null
null
InChI=1S/C25H32F3N5O3S/c1-17-15-20(16-18(2)30-17)31-24(34)29-11-14-32-12-9-22(10-13-32)33(21-5-6-21)37(35,36)23-7-3-19(4-8-23)25(26,27)28/h3-4,7-8,15-16,21-22H,5-6,9-14H2,1-2H3,(H2,29,30,31,34)
AJHLQVFTCZPORT-UHFFFAOYSA-N
CC1=CC(=CC(=N1)C)NC(=O)NCCN2CCC(CC2)N(C3CC3)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F
C25H32F3N5O3S
CC1=CC(=CC(=N1)C)NC(=O)NCCN2CCC(CC2)N(C3CC3)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F
1-[2-[4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]-3-(2,6-dimethyl-4-pyridinyl)urea
1-(2-{4-[N-cyclopropyl4-(trifluoromethyl)benzenesulfonamido]piperidin-1-yl}ethyl)-3-(2,6-dimethylpyridin-4-yl)urea
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004233","CHEMONTID:0004152","CHEMONTID:0000195","CHEMONTID:0001585","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
{"ep":1,"us":1}
null
InChI=1S/C23H21F3N2O3S/c24-23(25,26)16-7-5-15(6-8-16)13-27-10-9-18-17-3-1-2-4-19(17)28(21(18)22(27)32)14-20(30)31-12-11-29/h1-8,29H,9-14H2
AJHMQRPMBRZLFU-UHFFFAOYSA-N
C1CN(C(=S)C2=C1C3=CC=CC=C3N2CC(=O)OCCO)CC4=CC=C(C=C4)C(F)(F)F
C23H21F3N2O3S
C1CN(C(=S)C2=C1C3=CC=CC=C3N2CC(=O)OCCO)CC4=CC=C(C=C4)C(F)(F)F
2-hydroxyethyl 2-[1-sulfanylidene-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate
2-hydroxyethyl 2-(1-sulfanylidene-2-{[4-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl)acetate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0001290","CHEMONTID:0004551","CHEMONTID:0004196","CHEMONTID:0004197","CHEMONTID:0002257","CHEMONTID:0000166","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:000183...
{"wo":1}
null
InChI=1S/C32H32ClF3N2O7/c1-4-17(2)38(19-6-10-24(34)23(33)12-19)28(39)15-37-14-22(18-5-9-25(35)26(36)11-18)30(32(42)43)31(37)21-8-7-20(44-3)13-27(21)45-16-29(40)41/h5-13,17,22,30-31H,4,14-16H2,1-3H3,(H,40,41)(H,42,43)/t17?,22-,30-,31+/m1/s1
AJHPBCZTYOVIIW-YVIHRFBQSA-N
CCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=C(OCC(O)=O)C=C(OC)C=C1)C(O)=O)C1=CC(F)=C(F)C=C1)C1=CC(Cl)=C(F)C=C1
C32H32ClF3N2O7
null
null
(2R,3R,4S)-1-{[(butan-2-yl)(3-chloro-4-fluorophenyl)carbamoyl]methyl}-2-[2-(carboxymethoxy)-4-methoxyphenyl]-4-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C22H25FN4O2S2/c23-15-5-6-16-19(13-15)29-25-22(16)27-10-8-26(9-11-27)7-2-12-30-21-14-17-18(24-28)3-1-4-20(17)31-21/h5-6,13-14,28H,1-4,7-12H2
AJHPIRBFQIGFDN-UHFFFAOYSA-N
ON=C1CCCC2=C1C=C(SCCCN1CCN(CC1)C1=NOC3=CC(F)=CC=C13)S2
C22H25FN4O2S2
null
null
N-[2-({3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]propyl}sulfanyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-ylidene]hydroxylamine
null
null
null
InChI=1S/C20H20Cl2N8O2/c21-11-7-14(22)17(16(8-11)32-6-5-30-4-3-24-28-30)18-13-9-29(20(31)25-12-1-2-12)10-15(13)26-19(23)27-18/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,25,31)(H2,23,26,27)
AJHSOSYZADXVLJ-UHFFFAOYSA-N
C1CC1NC(=O)N2CC3=C(C2)N=C(N=C3C4=C(C=C(C=C4Cl)Cl)OCCN5C=CN=N5)N
C20H20Cl2N8O2
C1CC1NC(=O)N2CC3=C(C2)N=C(N=C3C4=C(C=C(C=C4Cl)Cl)OCCN5C=CN=N5)N
2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-(triazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
2-amino-N-cyclopropyl-4-{2,4-dichloro-6-[2-(1H-1,2,3-triazol-1-yl)ethoxy]phenyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001799","CHEMONTID:0001321","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002564","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002452","CHEMONTID:0004139","CHEMONTID:000...
{"us":1}
null
InChI=1S/C23H14F6N4O3S/c1-3-12-5-4-6-16(33-22(34)32(2)30-31-33)14(12)10-35-17-8-7-13(9-15(17)24)20-19(23(27,28)29)18(11-37-20)36-21(25)26/h1,4-9,11,21H,10H2,2H3
AJHWDCBAOJLALR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C2=C(C(OC(F)F)=CS2)C(F)(F)F)C(=CC=C1)C#C
C23H14F6N4O3S
null
null
1-[2-({4-[4-(difluoromethoxy)-3-(trifluoromethyl)thiophen-2-yl]-2-fluorophenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H18O4/c1-9(10(12)13-3)5-4-6-11(2)14-7-8-15-11/h1,4-8H2,2-3H3
AJHWQYHJELJXSY-UHFFFAOYSA-N
COC(=O)C(=C)CCCC1(C)OCCO1
C11H18O4
CC1(OCCO1)CCCC(=C)C(=O)OC
methyl 5-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoate
methyl 5-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoate
{"alternativeparents":["CHEMONTID:0004472","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0003909","directparent":"CHEMONTID:0000324","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
null
null
InChI=1S/C29H36N3O3P/c1-5-18-32-26-16-15-24(19-25(26)29(4,6-2)20-27(32)33)31-36(34,35-7-3)28(22-12-9-8-10-13-22)23-14-11-17-30-21-23/h8-17,19,21,28H,5-7,18,20H2,1-4H3,(H,31,34)
AJHYLPVCPSMHIG-UHFFFAOYSA-N
CCCN1C(=O)CC(C)(CC)C2=CC(N[P](=O)(OCC)C(C3=CC=CC=C3)C3=CN=CC=C3)=CC=C12
C29H36N3O3P
null
null
6-({ethoxy[phenyl(pyridin-3-yl)methyl]phosphoryl}amino)-4-ethyl-4-methyl-1-propyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C8H9N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-6H,2H2,1H3
AJIAMYKJQNPURU-UHFFFAOYSA-N
CCN1C=NS(=O)(=O)C2=C1C=CC=N2
C8H9N3O2S
CCN1C=NS(=O)(=O)C2=C1C=CC=N2
4-ethylpyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
4-ethyl-4H-1λ⁶-pyrido[3,2-e][1,2,4]thiadiazine-1,1-dione
{"alternativeParents":["CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0004729","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0000089","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substitu...
{"us":1}
null
InChI=1S/C46H68N10O12/c1-8-30(47)40(62)51-31(9-2)41(63)54-33(22-28-15-17-29(57)18-16-28)43(65)50-26(7)39(61)53-34(21-27-13-11-10-12-14-27)44(66)52-32(19-20-36(59)60)42(64)55-38(25(5)6)46(68)56-37(24(3)4)45(67)49-23-35(48)58/h10-18,24-26,30-34,37-38,57H,8-9,19-23,47H2,1-7H3,(H2,48,58)(H,49,67)(H,50,65)(H,51,62)(H,52,66)...
AJIAURCDKRSXIB-IUAIPAMBSA-N
CC[C@H](N)C(O)=N[C@@H](CC)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@H](C)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CCC(O)=O)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](C(C)C)C(O)=NCC(O)=N
C46H68N10O12
CCC(C(=O)NC(CC)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)N)N
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
null
{"alternativeparents":["CHEMONTID:0004319","CHEMONTID:0004321","CHEMONTID:0004323","CHEMONTID:0004310","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0004314","CHEMONTID:0000188","CHEMONTID:0004646","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:000120...
null
null
InChI=1S/C43H26N2OS/c1-3-12-27(13-4-1)29-16-9-17-30(26-29)45(37-22-11-19-32-31-18-7-8-23-38(31)46-41(32)37)36-25-24-34-39-33(36)20-10-21-35(39)42-40(34)44-43(47-42)28-14-5-2-6-15-28/h1-26H
AJIDVAKVKPCDDO-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=C4C=CC=C5C4=C(C=C3)C6=C5SC(=N6)C7=CC=CC=C7)C8=CC=CC9=C8OC1=CC=CC=C91
C43H26N2OS
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=C4C=CC=C5C4=C(C=C3)C6=C5SC(=N6)C7=CC=CC=C7)C8=CC=CC9=C8OC1=CC=CC=C91
N-dibenzofuran-4-yl-8-phenyl-N-(3-phenylphenyl)acenaphthyleno[2,1-d][1,3]thiazol-3-amine
N-{[1,1'-biphenyl]-3-yl}-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-8-phenylacenaphthyleno[1,2-d][1,3]thiazol-3-amine
null
null
null
InChI=1S/C19H22N2O2.2ClH/c1-22-17-6-3-14(11-18(17)23-2)16-5-4-15(12-20-16)19-7-9-21(13-19)10-8-19;;/h3-6,11-12H,7-10,13H2,1-2H3;2*1H
AJIFBMVQZDMHCZ-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C1=NC=C(C=C1)C12CCN(CC1)C2.Cl.Cl
C19H24Cl2N2O2
null
null
4-[6-(3,4-dimethoxyphenyl)pyridin-3-yl]-1-azabicyclo[2.2.1]heptane dihydrochloride
null
null
null
InChI=1S/C32H29N2.2C23H25N2.Ir/c1-21-10-9-13-24-28(21)25-18-23(22-11-3-2-4-12-22)19-26-29(25)34-27(20-33-30(24)34)32-16-7-5-14-31(26,32)15-6-8-17-32;2*1-15-11-16(2)13-17(12-15)18-14-24-25-20-10-8-7-9-19(20)22(3,4)23(5,6)21(18)25;/h2-4,9-12,18-20H,5-8,14-17H2,1H3;2*7-9,11-14H,1-6H3;/q3*-1;+3
AJIFFTIYBMULFH-UHFFFAOYSA-N
C12=[N]3[Ir+3]45([C-]6=CC=CC7=C6N6C(C(C7(C)C)(C)C)=C(C7=CC(C)=CC(C)=C7)C=[N]46)([C-]4=CC=CC6=C4N4C(C(C6(C)C)(C)C)=C(C6=CC(C)=CC(C)=C6)C=[N]54)[C-]4=CC=C(C(=C14)C1=CC(C4=CC=CC=C4)=CC4=C1N2C(C12C4(CCCC1)CCCC2)=C3)C
C78H79IrN6
null
null
null
null
null
null
InChI=1S/5Cl.2Li.H2O.Rh/h;;;;;;;1H2;/q5*-1;2*+1;;+3
AJIGNAUQILDCNS-UHFFFAOYSA-N
[OH2][Rh+3]([Cl-])([Cl-])([Cl-])([Cl-])[Cl-].[Li+].[Li+]
Cl5H2Li2ORh
null
null
null
null
null
null
InChI=1S/C21H26ClN3O2/c22-19-6-8-20(9-7-19)27-17-21(26)23-10-11-24-12-14-25(15-13-24)16-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,23,26)
AJIIKPBRJPXZMA-UHFFFAOYSA-N
ClC1=CC=C(OCC(=O)NCCN2CCN(CC3=CC=CC=C3)CC2)C=C1
C21H26ClN3O2
C1CN(CCN1CCNC(=O)COC2=CC=C(C=C2)Cl)CC3=CC=CC=C3
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chlorophenoxy)acetamide
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chlorophenoxy)acetamide
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C24H22ClN5O4S/c1-24(2,15-25)23(31)27-18-8-4-9-19(13-18)30-35(32,33)20-10-3-6-16(12-20)21-28-29-22(34-21)17-7-5-11-26-14-17/h3-14,30H,15H2,1-2H3,(H,27,31)
AJIIXLDOFMWNLP-UHFFFAOYSA-N
CC(C)(CCl)C(=O)NC1=CC(=CC=C1)NS(=O)(=O)C2=CC=CC(=C2)C3=NN=C(O3)C4=CN=CC=C4
C24H22ClN5O4S
CC(C)(CCl)C(=O)NC1=CC(=CC=C1)NS(=O)(=O)C2=CC=CC(=C2)C3=NN=C(O3)C4=CN=CC=C4
3-chloro-2,2-dimethyl-N-[3-[[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
3-chloro-2,2-dimethyl-N-(3-{3-[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]benzenesulfonamido}phenyl)propanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0000285","CHEMONTID:0004233","CHEMONTID:0003282","CHEMONTID:0000089","CHEMONTID:0001585","CHEMONTID:0002925","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001026","CHEMONTID:000...
null
null
InChI=1S/C25H19F3N10OS/c1-2-19-35-20(14-6-5-7-15(10-14)22(29)30)21(40-19)24(39)34-16-11-31-23(32-12-16)17-8-3-4-9-18(17)38-36-33-13-37(38)25(26,27)28/h3-13H,2H2,1H3,(H3-,29,30,34,36,39)/p+1
AJILDJOSBLFJHO-UHFFFAOYSA-O
CCC1=NC(=C(S1)C(=O)NC1=CN=C(N=C1)C1=C(C=CC=C1)[N+]1=NN=CN1C(F)(F)F)C1=CC(=CC=C1)C(N)=N
C25H20F3N10OS
null
null
2-(2-{5-[4-(3-carbamimidoylphenyl)-2-ethyl-1,3-thiazole-5-amido]pyrimidin-2-yl}phenyl)-1-(trifluoromethyl)-1H-1,2λ⁵,3,4-tetrazol-2-ylium
null
null
null
InChI=1S/2C22H22N2.2Cu.2HI/c2*1-3-9-21(10-4-1)13-7-15-23-17-19-24(20-18-23)16-8-14-22-11-5-2-6-12-22;;;;/h2*1-6,9-12H,15-20H2;;;2*1H/q;;2*+1;;/p-2
AJIMDNIVQVPOLH-UHFFFAOYSA-L
C(C#CC1=CC=CC=C1)[N]12CC[N](CC#CC3=CC=CC=C3)(CC1)[Cu+]21[I-][Cu+]2([I-]1)[N]1(CC#CC3=CC=CC=C3)CC[N]2(CC#CC2=CC=CC=C2)CC1
C44H44Cu2I2N4
null
null
null
null
null
null
InChI=1S/C18H15N3OS.BrH/c22-18(19-14-6-2-1-3-7-14)21-11-10-17-20(12-13-23-17)15-8-4-5-9-16(15)21;/h1-9,12-13H,10-11H2;1H
AJIPLWSPJAMGKH-UHFFFAOYSA-N
[Br-].O=C(NC1=CC=CC=C1)N1CCC2=[N+](C=CS2)C2=CC=CC=C12
C18H16BrN3OS
O=C(Nc1ccccc1)N1CCc2scc[n+]2-c2ccccc21.[Br-]
N-phenyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carboxamide;bromide
9-(phenylcarbamoyl)-5-thia-2λ⁵,9-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),3,10,12-pentaen-2-ylium bromide
{"alternativeParents":["CHEMONTID:0001336","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0003930","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001935","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C22H13ClF8N4O3S/c1-34-20(36)35(33-32-34)14-3-2-4-15(38-19(24)25)11(14)8-37-16-6-5-10(7-12(16)21(26,27)28)17-13(22(29,30)31)9-39-18(17)23/h2-7,9,19H,8H2,1H3
AJIWPMWJMIRKIR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(Cl)SC=C2C(F)(F)F)C(F)(F)F)C(OC(F)F)=CC=C1
C22H13ClF8N4O3S
null
null
1-[2-({4-[2-chloro-4-(trifluoromethyl)thiophen-3-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H10ClF3N4S/c1-6(7-4-3-5-8(12)16-7)20-10-18-17-9(19(10)2)11(13,14)15/h3-6H,1-2H3
AJIWUVDZUPWWIM-UHFFFAOYSA-N
CC(SC1=NN=C(N1C)C(F)(F)F)C1=CC=CC(Cl)=N1
C11H10ClF3N4S
null
null
2-chloro-6-(1-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl)pyridine
null
null
null
InChI=1S/C15H16BrNO2/c1-15(2,3)19-14(18)13-11-6-5-10(16)8-9(11)4-7-12(13)17/h4-8H,17H2,1-3H3
AJJAKGLWMMLYAJ-UHFFFAOYSA-N
CC(C)(C)OC(=O)C1=C(N)C=CC2=C1C=CC(Br)=C2
C15H16BrNO2
null
null
tert-butyl 2-amino-6-bromonaphthalene-1-carboxylate
null
null
null
InChI=1S/C24H21FN4O6/c1-14-23(28-33-2)34-24(26-14)19-21(31)20(30)18(13-29(19)12-15-6-4-3-5-7-15)22(32)27-35-17-10-8-16(25)9-11-17/h3-11,13,28,31H,12H2,1-2H3,(H,27,32)
AJJALUQQPQQYJP-UHFFFAOYSA-N
CONC1=C(C)N=C(O1)C1=C(O)C(=O)C(=CN1CC1=CC=CC=C1)C(=O)NOC1=CC=C(F)C=C1
C24H21FN4O6
null
null
1-benzyl-N-(4-fluorophenoxy)-5-hydroxy-6-[5-(methoxyamino)-4-methyl-1,3-oxazol-2-yl]-4-oxo-1,4-dihydropyridine-3-carboxamide
null
null
null
InChI=1S/C27H25FN4O3/c28-23-13-20(5-6-22(23)27(29)33)25-26(19-3-1-18(2-4-19)21-9-12-34-16-21)32-24(14-31-25)35-15-17-7-10-30-11-8-17/h1-6,9,12-14,16-17,30H,7-8,10-11,15H2,(H2,29,33)
AJJCDWZYGFPNSJ-UHFFFAOYSA-N
C1CNCCC1COC2=CN=C(C(=N2)C3=CC=C(C=C3)C4=COC=C4)C5=CC(=C(C=C5)C(=O)N)F
C27H25FN4O3
C1CNCCC1COC2=CN=C(C(=N2)C3=CC=C(C=C3)C4=COC=C4)C5=CC(=C(C=C5)C(=O)N)F
2-fluoro-4-[3-[4-(furan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzamide
2-fluoro-4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}benzamide
null
null
null
InChI=1S/C23H16F3N5O4S2/c1-2-37(34,35)22-20(29-19-12-28-17(13-31(19)22)14-5-4-9-27-11-14)30-10-8-15-16(21(30)32)6-3-7-18(15)36(33)23(24,25)26/h3-13H,2H2,1H3
AJJOCOJBRHNNDS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(=CN12)C1=CN=CC=C1)N1C=CC2=C(C=CC=C2C1=O)[S](=O)C(F)(F)F
C23H16F3N5O4S2
null
null
2-[3-(ethanesulfonyl)-6-(pyridin-3-yl)imidazo[1,2-a]pyrazin-2-yl]-5-trifluoromethanesulfinyl-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C14H14BrClN4OS2/c1-6(2)23-14(21)10-7(15)4-5-8(18-10)11-9(16)12(13(17)22)20(3)19-11/h4-6H,1-3H3,(H2,17,22)
AJJOTYNTNOVEFV-UHFFFAOYSA-N
CC(C)SC(=O)C1=NC(=CC=C1Br)C1=NN(C)C(C(N)=S)=C1Cl
C14H14BrClN4OS2
null
null
3-{5-bromo-6-[(propan-2-ylsulfanyl)carbonyl]pyridin-2-yl}-4-chloro-1-methyl-1H-pyrazole-5-carbothioamide
null
null
null
InChI=1S/C21H32O4/c1-15(13-25-14-16-6-8-17(24-3)9-7-16)18-10-12-21(23)19(22)5-4-11-20(18,21)2/h6-9,15,18-19,22-23H,4-5,10-14H2,1-3H3/t15-,18-,19-,20-,21+/m1/s1
AJJPMUZXAAQQQW-WEUUYRGXSA-N
C[C@H](COCC1=CC=C(C=C1)OC)[C@H]2CC[C@]3([C@@]2(CCC[C@H]3O)C)O
C21H32O4
CC(COCC1=CC=C(C=C1)OC)C2CCC3(C2(CCCC3O)C)O
(1R,3aR,4R,7aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-3a,4-diol
(1R,3aR,4R,7aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7a-methyl-octahydro-1H-indene-3a,4-diol
null
null
null
InChI=1S/C28H28N10O/c29-26-22-14-20(9-11-24(22)34-28(30)35-26)38-25(16-32-36-38)27(39)33-19-8-10-23(31-15-19)21-7-3-2-6-18(21)17-37-12-4-1-5-13-37/h2-3,6-11,14-16H,1,4-5,12-13,17H2,(H,33,39)(H4,29,30,34,35)
AJJPSAGILSWDBP-UHFFFAOYSA-N
NC1=NC2=C(C=C(C=C2)N2N=NC=C2C(=O)NC2=CN=C(C=C2)C2=C(CN3CCCCC3)C=CC=C2)C(N)=N1
C28H28N10O
null
null
1-(2,4-diaminoquinazolin-6-yl)-N-(6-{2-[(piperidin-1-yl)methyl]phenyl}pyridin-3-yl)-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C21H23NOS/c1-15(18-13-8-14-24-18)20-19(16-9-4-2-5-10-16)22-21(23-20)17-11-6-3-7-12-17/h3,6-8,11-14,16,19-20H,1-2,4-5,9-10H2/t19-,20-/m0/s1
AJJUWKQWAACRAP-YLBUIOQXSA-N
C=C([C@@H]1OC(=N[C@H]1C1CCCCC1)C1=CC=CC=C1)C1=CC=CS1
C21H23NOS
null
null
(4S,5S)-4-cyclohexyl-2-phenyl-5-[1-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,3-oxazole
null
null
null
InChI=1S/C20H19NO4/c1-3-25-15-6-4-5-13(7-15)8-18-17-10-20(24-2)19(23)9-16(17)14(12-22)11-21-18/h4-7,9-12,23H,3,8H2,1-2H3
AJJXFHMIMMRHBT-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)CC2=NC=C(C3=CC(=C(C=C32)OC)O)C=O
C20H19NO4
CCOC1=CC=CC(=C1)CC2=NC=C(C3=CC(=C(C=C32)OC)O)C=O
1-[(3-ethoxyphenyl)methyl]-6-hydroxy-7-methoxyisoquinoline-4-carbaldehyde
1-[(3-ethoxyphenyl)methyl]-6-hydroxy-7-methoxyisoquinoline-4-carbaldehyde
null
{"ca":1,"ep":1,"hk":1,"in":1,"jp":1,"no":1,"us":1,"wo":1}
null
InChI=1S/C13H22O2/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(13)15-13/h12H,2-10H2,1H3
AJKCMSGUHNEEDM-UHFFFAOYSA-N
CCCCCCCCC12OC1CCC2=O
C13H22O2
null
null
1-octyl-6-oxabicyclo[3.1.0]hexan-2-one
null
null
null
InChI=1S/C24H17BrF6N4O2S/c1-11-6-13(14-7-20(25)38-21(14)24(29,30)31)17(26)8-19(11)37-10-15-12(16-9-23(16,27)28)4-3-5-18(15)35-22(36)34(2)32-33-35/h3-8,16H,9-10H2,1-2H3
AJKCNYCVISDULT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(C)C=C(C2=C(SC(Br)=C2)C(F)(F)F)C(F)=C1
C24H17BrF6N4O2S
null
null
1-[2-({4-[5-bromo-2-(trifluoromethyl)thiophen-3-yl]-5-fluoro-2-methylphenoxy}methyl)-3-(2,2-difluorocyclopropyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H19N3O4S/c1-14-3-4-16(20-11-14)12-21-19(23)15-9-10-22(13-15)27(24,25)18-7-5-17(26-2)6-8-18/h3-11,13H,12H2,1-2H3,(H,21,23)
AJKFSFWUPACVDZ-UHFFFAOYSA-N
CC1=CN=C(C=C1)CNC(=O)C2=CN(C=C2)S(=O)(=O)C3=CC=C(C=C3)OC
C19H19N3O4S
CC1=CN=C(C=C1)CNC(=O)C2=CN(C=C2)S(=O)(=O)C3=CC=C(C=C3)OC
1-(4-methoxyphenyl)sulfonyl-N-[(5-methylpyridin-2-yl)methyl]pyrrole-3-carboxamide
1-(4-methoxybenzenesulfonyl)-N-[(5-methylpyridin-2-yl)methyl]-1H-pyrrole-3-carboxamide
null
null
null
InChI=1S/C24H24Cl2N4O4S/c1-5-14-12-34-22(23(14)35-4)15-10-18(26)21(11-17(15)25)33-13-16-19(8-7-9-20(16)32-6-2)30-24(31)29(3)27-28-30/h7-12H,5-6,13H2,1-4H3
AJKHXTWCODQGED-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=C(SC)C(CC)=CO2)C(Cl)=C1
C24H24Cl2N4O4S
null
null
1-[2-({2,5-dichloro-4-[4-ethyl-3-(methylsulfanyl)furan-2-yl]phenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H11Br3F2N2O2/c18-13-4-2-1-3-10(13)11(6-15(25)26-17(21)22)12(7-23)9-5-14(19)16(20)24-8-9/h1-5,8,11-12,17H,6H2/t11-,12-/m1/s1
AJKIGXNQBOLMBA-XXCBQWOASA-N
FC(F)OC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Br)C(Br)=C1)C1=C(Br)C=CC=C1
C17H11Br3F2N2O2
null
null
difluoromethyl (3S,4S)-3-(2-bromophenyl)-4-cyano-4-(5,6-dibromopyridin-3-yl)butanoate
null
null
null
InChI=1S/C46H34BN3/c1-46(2,3)29-23-25-31(26-24-29)48-37-19-9-7-15-34(37)42-39(48)28-27-33-32-16-11-18-36-44(32)50(45(33)42)41-22-12-21-40-43(41)47(36)35-17-8-10-20-38(35)49(40)30-13-5-4-6-14-30/h4-28H,1-3H3
AJKJRUVFNNPHPQ-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C=CC1=C2N2C3=C1C=CC=C3B1C3=CC=CC=C3N(C3=CC=CC=C3)C3=C1C2=CC=C3
C46H34BN3
B12C3=C4C(=CC=C3)C5=C(N4C6=C1C(=CC=C6)N(C7=CC=CC=C27)C8=CC=CC=C8)C9=C(C=C5)N(C1=CC=CC=C19)C1=CC=C(C=C1)C(C)(C)C
10-(4-tert-butylphenyl)-27-phenyl-1,10,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
10-(4-tert-butylphenyl)-27-phenyl-1,10,27-triaza-20-boranonacyclo[17.13.1.1²⁰,²⁸.0²,¹⁴.0³,¹¹.0⁴,⁹.0¹⁵,³³.0²¹,²⁶.0³²,³⁴]tetratriaconta-2(14),3(11),4,6,8,12,15(33),16,18,21,23,25,28(34),29,31-pentadecaene
null
null
null