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chemical-structure

Dataset card Data Studio Files
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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/C26H24FN3O5/c1-5-34-19-10-17(11-20(12-19)35-6-2)25-29-14-22(24(32)21(13-28)16(4)31)26(33)30(25)18-7-8-23(27)15(3)9-18/h7-12,14,31H,5-6H2,1-4H3
ANODFACRSYUEAI-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1)C1=NC=C(C(=O)C(C#N)=C(C)O)C(=O)N1C1=CC(C)=C(F)C=C1
C26H24FN3O5
null
null
2-[2-(3,5-diethoxyphenyl)-1-(4-fluoro-3-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxybut-2-enenitrile
null
null
null
InChI=1S/C19H22O6S.K/c1-19(2,21)18(20)16-6-4-14(5-7-16)15-8-10-17(11-9-15)25-12-3-13-26(22,23)24;/h4-11,21H,3,12-13H2,1-2H3,(H,22,23,24);
ANOGIOBMNKMMJK-UHFFFAOYSA-N
[K].CC(C)(O)C(=O)C1=CC=C(C=C1)C1=CC=C(OCCC[S](O)(=O)=O)C=C1
C19H22KO6S
null
null
3-{[4'-(2-hydroxy-2-methylpropanoyl)-[1,1'-biphenyl]-4-yl]oxy}propane-1-sulfonic acid potassium
null
null
null
InChI=1S/C25H25BrO/c26-22-16-14-21(15-17-22)25(20-12-13-20)11-5-7-19-6-4-10-24(18-19)27-23-8-2-1-3-9-23/h1-4,6,8-10,14-18,20,25H,5,7,11-13H2
ANOHTTLGGOQDAU-UHFFFAOYSA-N
BrC1=CC=C(C=C1)C(CCCC1=CC(OC2=CC=CC=C2)=CC=C1)C1CC1
C25H25BrO
null
null
1-bromo-4-[1-cyclopropyl-4-(3-phenoxyphenyl)butyl]benzene
null
null
null
InChI=1S/C21H18F3N3O6/c1-12-7-8-13(10-27(12)29)14-5-4-6-15(18(14)19(28)32-11-21(22,23)24)33-20-25-16(30-2)9-17(26-20)31-3/h4-10H,11H2,1-3H3
ANOKPJMJJJTMDJ-UHFFFAOYSA-N
COC1=CC(OC)=NC(OC2=CC=CC(C3=C[N](=O)=C(C)C=C3)=C2C(=O)OCC(F)(F)F)=N1
C21H18F3N3O6
COC1=CC(OC)=NC(OC2=CC=CC(C3=CN(=O)=C(C)C=C3)=C2C(=O)OCC(F)(F)F)=N1
null
2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-6-(6-methyl-1-oxo-1λ⁵-pyridin-3-yl)benzoate
null
null
null
InChI=1S/C33H28BrN3O3S/c1-4-28-26-14-9-11-17-30(26)37(41(39,40)25-20-18-22(2)19-21-25)31(27-15-8-10-16-29(27)34)33(28)23(3)35-36(32(33)38)24-12-6-5-7-13-24/h4-21,28,31H,1H2,2-3H3/t28-,31-,33+/m0/s1
ANOPMJLDGWAYTB-WJSKADRVSA-N
CC1=NN(C(=O)[C@@]11[C@@H](C=C)C2=CC=CC=C2N([C@H]1C1=C(Br)C=CC=C1)[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1
C33H28BrN3O3S
null
null
(2'R,4R,4'S)-2'-(2-bromophenyl)-4'-ethenyl-3-methyl-1'-(4-methylbenzenesulfonyl)-1-phenyl-1,2',4',5-tetrahydro-1'H-spiro[pyrazole-4,3'-quinolin]-5-one
null
null
null
InChI=1S/C19H12BrF3IN3O3S/c1-9(28)30-8-27-7-13(18(29)11-2-12(21)6-25-5-11)17(26-27)10-3-14(20)16(24)15(4-10)31-19(22)23/h2-7,19H,8H2,1H3
ANOQBYQYERYFCP-UHFFFAOYSA-N
CC(=O)OCN1C=C(C(=O)C2=CN=CC(F)=C2)C(=N1)C1=CC(SC(F)F)=C(I)C(Br)=C1
C19H12BrF3IN3O3S
null
null
(3-{3-bromo-5-[(difluoromethyl)sulfanyl]-4-iodophenyl}-4-(5-fluoropyridine-3-carbonyl)-1H-pyrazol-1-yl)methyl acetate
null
null
null
InChI=1S/C22H22N4OS/c1-16-2-4-19(5-3-16)28-21-20(24-12-13-25-21)17-8-14-26(15-9-17)22(27)18-6-10-23-11-7-18/h2-7,10-13,17H,8-9,14-15H2,1H3
ANORORNSWYKIJQ-UHFFFAOYSA-N
CC1=CC=C(SC2=NC=CN=C2C2CCN(CC2)C(=O)C2=CC=NC=C2)C=C1
C22H22N4OS
CC1=CC=C(SC2=NC=CN=C2C2CCN(CC2)C(=O)C2=CC=NC=C2)C=C1
null
2-[(4-methylphenyl)sulfanyl]-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrazine
null
null
null
InChI=1S/C33H35O3S.C12H16F2O7S/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22;1-9(2)10(3)4-5-11(9,21-7(10)15)8(16)20-6-12(13,14)22(17,18)19/h4-13,22-25H,14-19H2,1-3H3;4-6H2,1-3H3,(H,17,18,19)/q+1;/p-1/t;10-,11+/m.0/s1
ANPGLDBBUDUEJX-BJXMMCKTSA-M
CC1(C)[C@@]2(C)CC[C@@]1(OC2=O)C(=O)OCC(F)(F)[S]([O-])(=O)=O.CC1=CC(=CC(C)=C1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)[S+]1C2=CC=CC=C2C2=CC=CC=C12
C45H50F2O10S2
null
null
8-(3,5-dimethyl-4-{2-[(2-methyladamantan-2-yl)oxy]-2-oxoethoxy}phenyl)-8λ⁴-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-8-ylium 1,1-difluoro-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyloxy]ethane-1-sulfonate
null
null
null
InChI=1S/C28H31NO4S/c1-17-11-23(24-9-5-4-7-20(24)15-29)12-18(2)27(17)28-25(30)13-22(14-26(28)31)19(3)21-8-6-10-34(32,33)16-21/h4-5,7,9,11-12,19,21-22,30H,6,8,10,13-14,16H2,1-3H3
ANPGMYMJNMWTPM-UHFFFAOYSA-N
CC(C1CCC[S](=O)(=O)C1)C1CC(O)=C(C(=O)C1)C1=C(C)C=C(C=C1C)C1=C(C=CC=C1)C#N
C28H31NO4S
null
null
4'-{4-[1-(1,1-dioxo-1λ⁶-thian-3-yl)ethyl]-2-hydroxy-6-oxocyclohex-1-en-1-yl}-3',5'-dimethyl-[1,1'-biphenyl]-2-carbonitrile
null
null
null
InChI=1S/C28H27N3O4S/c1-6-24(32)30-18-11-12-22(35-25-16(3)9-8-10-17(25)4)19(13-18)21-15-31(5)28(34)26-20(21)14-23(36-26)27(33)29-7-2/h6,8-15H,1,7H2,2-5H3,(H,29,33)(H,30,32)
ANPJVLFMALYRGV-UHFFFAOYSA-N
CCNC(=O)C1=CC2=C(S1)C(=O)N(C=C2C3=C(C=CC(=C3)NC(=O)C=C)OC4=C(C=CC=C4C)C)C
C28H27N3O4S
CCNC(=O)C1=CC2=C(S1)C(=O)N(C=C2C3=C(C=CC(=C3)NC(=O)C=C)OC4=C(C=CC=C4C)C)C
4-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-N-ethyl-6-methyl-7-oxothieno[2,3-c]pyridine-2-carboxamide
4-[2-(2,6-dimethylphenoxy)-5-(prop-2-enamido)phenyl]-N-ethyl-6-methyl-7-oxo-6H,7H-thieno[2,3-c]pyridine-2-carboxamide
null
null
null
InChI=1S/C48H70N4O10/c1-9-35-24-29(2)23-30(3)25-41(58-7)44-42(59-8)27-33(6)48(57,62-44)45(54)46(55)52-22-14-13-17-38(52)47(56)61-43(31(4)18-20-39(35)53)32(5)26-34-19-21-40(37(28-34)50-51-49)60-36-15-11-10-12-16-36/h10-12,15-16,24,26,30-31,33-35,37-38,40-44,57H,9,13-14,17-23,25,27-28H2,1-8H3/b29-24+,32-26?
ANPKWLMBSVJHAR-LPYMYRPJSA-N
CCC1\C=C(C)\CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CCC1=O)C(C)=CC1CCC(OC2=CC=CC=C2)C(C1)N=[N+]=[N-]
C48H70N4O10
CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CCC1=O)C(C)=CC1CCC(OC2=CC=CC=C2)C(C1)N=[N+]=[N-]
null
(18E)-12-[1-(3-azido-4-phenoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone
null
null
null
InChI=1S/C30H32N2O6S2/c1-16-15-39-30(40-16)8-4-5-20(13-30)32-28(19-10-21(37-2)12-22(11-19)38-3)31-14-23(29(32)36)27(35)24-25(33)17-6-7-18(9-17)26(24)34/h6-7,10-12,14,16-18,20,33H,4-5,8-9,13,15H2,1-3H3
ANPLLFDUPDLBMX-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1)C1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1C1CCCC2(C1)SCC(C)S2
C30H32N2O6S2
null
null
2-(3,5-dimethoxyphenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-3-{2-methyl-1,4-dithiaspiro[4.5]decan-7-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H31NO2/c1-14-8-10-18(11-9-14)19-13-27-23-16(3)15(2)22(17(4)21(19)23)25-20(26)12-24(5,6)7/h8-11,19H,12-13H2,1-7H3,(H,25,26)
ANPOLOQLMKBGQZ-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2COC3=C2C(=C(C(=C3C)C)NC(=O)CC(C)(C)C)C
C24H31NO2
CC1=CC=C(C=C1)C2COC3=C2C(=C(C(=C3C)C)NC(=O)CC(C)(C)C)C
3,3-dimethyl-N-[4,6,7-trimethyl-3-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide
3,3-dimethyl-N-[4,6,7-trimethyl-3-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide
{"alternativeParents":["CHEMONTID:0003282","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0000331","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004190","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":1,"us":2}
null
InChI=1S/C14H14FNO3/c15-8-5-6-11-10(7-8)14(19,13(18)16-11)9-3-1-2-4-12(9)17/h5-7,9,19H,1-4H2,(H,16,18)/t9-,14+/m1/s1
ANPQTRLKEVIKIT-RFVULTAMSA-N
[H][C@]1(CCCCC1=O)[C@@]1(O)C(=O)NC2=CC=C(F)C=C12
C14H14FNO3
null
null
(3S)-5-fluoro-3-hydroxy-3-[(1S)-2-oxocyclohexyl]-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C12H13F3O4S/c1-2-6-10(19-20(17,18)12(13,14)15)11(16)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3
ANPVBZMCHKGFDH-UHFFFAOYSA-N
CCCC(O[S](=O)(=O)C(F)(F)F)C(=O)C1=CC=CC=C1
C12H13F3O4S
CCCC(C(=O)C1=CC=CC=C1)OS(=O)(=O)C(F)(F)F
(1-oxo-1-phenylpentan-2-yl) trifluoromethanesulfonate
1-oxo-1-phenylpentan-2-yl trifluoromethanesulfonate
null
null
null
InChI=1S/C20H22N4O5/c1-4-17-15(10-23-29-17)18(25)16-9-22-19(13-5-7-21-8-6-13)24(20(16)26)11-14(28-3)12-27-2/h5-10,14H,4,11-12H2,1-3H3
ANPYUPUIURDAFU-UHFFFAOYSA-N
CCC1=C(C=NO1)C(=O)C1=CN=C(N(CC(COC)OC)C1=O)C1=CC=NC=C1
C20H22N4O5
null
null
3-(2,3-dimethoxypropyl)-5-(5-ethyl-1,2-oxazole-4-carbonyl)-2-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H33NOSi/c1-16(2)24(17(3)4,18(5)6)15-9-10-21(23)19-11-13-20(14-12-19)22(7)8/h11-14,16-18H,10H2,1-8H3
ANPZOAUQOGUXGM-UHFFFAOYSA-N
CC(C)[Si](C#CCC(=O)C1=CC=C(C=C1)N(C)C)(C(C)C)C(C)C
C21H33NOSi
null
null
1-[4-(dimethylamino)phenyl]-4-[tris(propan-2-yl)silyl]but-3-yn-1-one
null
null
null
InChI=1S/C16H12Cl2F3N3O4/c1-2-5-24-15(26)11-12(13(18)22-24)27-7-23(14(11)25)9-4-3-8(17)6-10(9)28-16(19,20)21/h3-4,6H,2,5,7H2,1H3
ANPZVKMRDNVBMO-UHFFFAOYSA-N
CCCN1N=C(Cl)C2=C(C1=O)C(=O)N(CO2)C1=C(OC(F)(F)F)C=C(Cl)C=C1
C16H12Cl2F3N3O4
null
null
8-chloro-3-[4-chloro-2-(trifluoromethoxy)phenyl]-6-propyl-2H,3H,4H,5H,6H-pyridazino[4,5-e][1,3]oxazine-4,5-dione
null
null
null
InChI=1S/C16H12N6OS/c1-3-7-12(8-4-1)15-18-17-14(23-15)11-24-16-19-20-21-22(16)13-9-5-2-6-10-13/h1-10H,11H2
ANQALLALIWISIH-UHFFFAOYSA-N
C(SC1=NN=NN1C1=CC=CC=C1)C1=NN=C(O1)C1=CC=CC=C1
C16H12N6OS
C1=CC=C(C=C1)C2=NN=C(O2)CSC3=NN=NN3C4=CC=CC=C4
2-phenyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,4-oxadiazole
1-phenyl-5-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}-1H-1,2,3,4-tetrazole
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0002925","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000306","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C19H14FN3O/c1-13-11-18(24-22-13)17-12-23(16-5-3-2-4-6-16)21-19(17)14-7-9-15(20)10-8-14/h2-12H,1H3
ANQDMMIZQBHPQJ-UHFFFAOYSA-N
CC1=NOC(=C1)C2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4
C19H14FN3O
CC1=NOC(=C1)C2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4
5-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-methyl-1,2-oxazole
5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-3-methyl-1,2-oxazole
{"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C23H18ClF5N4O3/c1-3-13-10-15(20(36-13)23(27,28)29)12-7-8-19(17(24)9-12)35-11-16-14(21(25)26)5-4-6-18(16)33-22(34)32(2)30-31-33/h4-10,21H,3,11H2,1-2H3
ANQHMRFRIHQIGN-UHFFFAOYSA-N
CCC1=CC(=C(O1)C(F)(F)F)C1=CC(Cl)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
C23H18ClF5N4O3
null
null
1-[2-({2-chloro-4-[5-ethyl-2-(trifluoromethyl)furan-3-yl]phenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H28F2N4O4/c1-6-17-13-18(24-15(3)21(7-2)35-16(24)4)11-12-22(17)34-14-19-20(32-26(33)31(5)29-30-32)9-8-10-23(19)36-25(27)28/h8-13,25H,6-7,14H2,1-5H3
ANQIGPLNSKSKLT-UHFFFAOYSA-N
CCC1=C(C)C(=C(C)O1)C1=CC(CC)=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1
C26H28F2N4O4
null
null
1-[3-(difluoromethoxy)-2-{[2-ethyl-4-(5-ethyl-2,4-dimethylfuran-3-yl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H30Cl2FN5O2/c1-17-24(28)18(2)34(31-17)25-22(27)15-20(16-23(25)29)30-26(35)19-5-7-21(8-6-19)36-14-4-9-33-12-10-32(3)11-13-33/h5-8,15-16H,4,9-14H2,1-3H3,(H,30,35)
ANQIXCQRGDPGRN-UHFFFAOYSA-N
CC1=C(C(=NN1C2=C(C=C(C=C2Cl)NC(=O)C3=CC=C(C=C3)OCCCN4CCN(CC4)C)F)C)Cl
C26H30Cl2FN5O2
CC1=C(C(=NN1C2=C(C=C(C=C2Cl)NC(=O)C3=CC=C(C=C3)OCCCN4CCN(CC4)C)F)C)Cl
N-[3-chloro-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzamide
N-[3-chloro-4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzamide
null
null
null
InChI=1S/C30H21BrN2/c31-24-12-8-10-22(20-24)23-11-9-15-26(21-23)33-29-18-6-4-16-27(29)32(25-13-2-1-3-14-25)28-17-5-7-19-30(28)33/h1-21H
ANQJESDMWWSSDZ-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=CC=CC=C3N(C4=CC=CC=C42)C5=CC=CC(=C5)C6=CC(=CC=C6)Br
C30H21BrN2
C1=CC=C(C=C1)N2C3=CC=CC=C3N(C4=CC=CC=C42)C5=CC=CC(=C5)C6=CC(=CC=C6)Br
5-[3-(3-bromophenyl)phenyl]-10-phenylphenazine
5-{3'-bromo-[1,1'-biphenyl]-3-yl}-10-phenyl-5,10-dihydrophenazine
null
null
null
InChI=1S/2Cs.Fe.11Mo.2H3N.H3O4P.35O/c;;;;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;2*1H3;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+1;+3;11*+4;;;;;;;;;;;;;;;24*-2/p-1
ANQJZDMBRVPMEB-UHFFFAOYSA-M
[Cs+].[Cs+].[NH4+].[NH4+].O=[Mo+4]1234[O--][Mo+4]567(=O)[O--][Mo+4]89(=O)([O--]1)[O--][Mo+4]1%10%11(=O)[O--][Mo+4]%12%13(=O)([O--][Mo+4]%14%15(=O)([O--]1)[O--][Mo+4]1%16%17(=O)[O--][Mo+4]%18%19(=O)([O--][Mo+4](=O)([O--]1)([O--]5)([O--]%12)[O-]%16%18[P]([O-]268)([O-]%10%13%14)=[O]12[Fe+3]5([O--][Mo+4]1(=O)([O--][Mo+4]2(...
Cs2FeH8Mo11N2O39P
null
null
diammonium dicaesium(1+) undecaoxo-2λ³,4,6λ³,8,10,12λ³-hexaoxa-14λ⁵,16,18,20,21,23,24,25,26,27,28,29,31,32,33,35,36,37,38,39,40,41-docosaoxa-13λ⁵-phospha-17-ferra-1,3,5,7,9,11,15,19,22,30,34-undecamolybdatetracosacyclo[9.9.3.3⁷,⁹.3⁹,¹¹.1¹,³.1¹,¹¹.1³,¹⁵.1³,¹⁹.1⁵,⁷.1⁵,¹⁵.1⁵,²².1⁷,²².0²,¹³.0²,¹⁹.0⁶,¹³.0⁶,²².0⁹,¹².0¹⁴,¹⁷.1...
null
null
null
InChI=1S/C31H32FN7O8S2/c1-45-31(34-24(42)19-48-15-12-32)28(44)39-25(27(43)47-26(20-8-4-2-5-9-20)21-10-6-3-7-11-21)22(17-46-29(31)39)18-49-30-35-36-37-38(30)16-23(41)33-13-14-40/h2-12,15,26,29,40H,13-14,16-19H2,1H3,(H,33,41)(H,34,42)/b15-12-/t29-,31+/m1/s1
ANQLMTJETXODQG-NLIMQKMQSA-N
[H][C@]12OCC(CSC3=NN=NN3CC(=O)NCCO)=C(N1C(=O)[C@]2(NC(=O)CS\C=C/F)OC)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1
C31H32FN7O8S2
[H]C12OCC(CSC3=NN=NN3CC(=O)NCCO)=C(N1C(=O)C2(NC(=O)CSC=CF)OC)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1
null
diphenylmethyl (6R,7R)-7-(2-{[(Z)-2-fluoroethenyl]sulfanyl}acetamido)-3-{[(1-{[(2-hydroxyethyl)carbamoyl]methyl}-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
null
null
null
InChI=1S/C15H10F2O2/c16-11-7-10(8-12(17)9-11)5-6-15(19)13-3-1-2-4-14(13)18/h1-9,18H/b6-5+
ANQQGQUBYBUFDB-AATRIKPKSA-N
OC1=C(C=CC=C1)C(=O)\C=C\C1=CC(F)=CC(F)=C1
C15H10F2O2
OC1=C(C=CC=C1)C(=O)C=CC1=CC(F)=CC(F)=C1
null
(2E)-3-(3,5-difluorophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
null
null
null
InChI=1S/C10H24NP.C10H22NP.C8H6.2Cl.Os/c2*1-9(2)12(10(3)4)8-7-11(5)6;1-2-8-6-4-3-5-7-8;;;/h9-10H,7-8H2,1-6H3;5,9-10H,7-8H2,1-4,6H3;2-7H;;;/q;2*-2;2*-1;+6
ANQRCRKDJVLUGI-UHFFFAOYSA-N
CC(C)[P](CCN(C)C)(C(C)C)[Os+6]1([Cl-])([Cl-])(=[CH--]N(C)CC[P]1(C(C)C)C(C)C)=[C--]=CC1=CC=CC=C1 |c:32,34,t:30,(5.74,9.73,;7.08,8.96,;8.41,9.73,;7.08,7.42,;5.74,6.66,;4.41,7.42,;2.87,7.42,;2.01,8.91,;2.1,6.09,;2.55,10.03,;1.22,9.27,;2.55,11.57,;8.84,4.9,;6.52,2.88,;9.53,7.9,;10.66,5.95,;12.48,4.9,;13.81,5.67,;12.48,2.8,...
C28H52Cl2N2OsP2
null
null
null
null
null
null
InChI=1S/C27H23FN2O4/c1-2-17-14-18(16-22(15-17)33-21-6-4-3-5-7-21)24-23(26(32)34-30-24)25(31)29-27(12-13-27)19-8-10-20(28)11-9-19/h2-11,14-16,23-24,30H,1,12-13H2,(H,29,31)
ANQSACNBTJQBGS-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1(CC1)NC(=O)C1C(NOC1=O)C1=CC(OC2=CC=CC=C2)=CC(C=C)=C1
C27H23FN2O4
null
null
3-(3-ethenyl-5-phenoxyphenyl)-N-[1-(4-fluorophenyl)cyclopropyl]-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C33H37N3O4/c1-3-4-5-6-7-8-9-12-23-39-28-21-17-27(18-22-28)33(38)40-29-19-15-26(16-20-29)24-34-36-25(2)35-31-14-11-10-13-30(31)32(36)37/h10-11,13-22,24H,3-9,12,23H2,1-2H3/b34-24+
ANQUTJOLMZMARA-JGRMKTMXSA-N
CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC1=CC=C(\C=N\N2C(C)=NC3=CC=CC=C3C2=O)C=C1
C33H37N3O4
null
null
4-[(1E)-[(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)imino]methyl]phenyl 4-(decyloxy)benzoate
null
null
null
InChI=1S/C27H25F2N5S/c1-16-11-18-12-30-13-22(29)20(18)14-34(16)26-19-9-10-33(15-23(19)31-27(32-26)35-2)24-8-4-6-17-5-3-7-21(28)25(17)24/h3-8,12-13,16H,9-11,14-15H2,1-2H3/t16-/m1/s1
ANQVIDOXLDGKPP-MRXNPFEDSA-N
C[C@@H]1CC2=CN=CC(=C2CN1C3=NC(=NC4=C3CCN(C4)C5=CC=CC6=C5C(=CC=C6)F)SC)F
C27H25F2N5S
CC1CC2=CN=CC(=C2CN1C3=NC(=NC4=C3CCN(C4)C5=CC=CC6=C5C(=CC=C6)F)SC)F
4-[(3R)-8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-7-(8-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
(3R)-8-fluoro-2-[7-(8-fluoronaphthalen-1-yl)-2-(methylsulfanyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-3-methyl-1,2,3,4-tetrahydro-2,6-naphthyridine
null
null
null
InChI=1S/C20H29N4O6PS/c1-3-28-16(25)10-22-31(27,23-11-17(26)29-4-2)12-30-15-9-13-7-5-6-8-14(13)19-18(15)24-20(21)32-19/h9H,3-8,10-12H2,1-2H3,(H2,21,24)(H2,22,23,27)
ANQWWIAXCFELQK-UHFFFAOYSA-N
CCOC(=O)CN[P](=O)(COC1=CC2=C(CCCC2)C2=C1N=C(N)S2)NCC(=O)OCC
C20H29N4O6PS
null
null
ethyl 2-({[({2-amino-6H,7H,8H,9H-naphtho[2,1-d][1,3]thiazol-4-yl}oxy)methyl][(2-ethoxy-2-oxoethyl)amino]phosphoryl}amino)acetate
null
null
null
InChI=1S/C20H26OS/c1-6-7-10-22(21)19-9-8-14(2)20(13-19)18-11-15(3)17(5)16(4)12-18/h8-9,11-13H,6-7,10H2,1-5H3
ANQZQFVCSBOCTA-UHFFFAOYSA-N
CCCC[S](=O)C1=CC=C(C)C(=C1)C1=CC(C)=C(C)C(C)=C1
C20H26OS
null
null
5-(butane-1-sulfinyl)-2,3',4',5'-tetramethyl-1,1'-biphenyl
null
null
null
InChI=1S/C20H15ClF3N5O3/c1-2-4-18(30)28-17-10-12(9-16(21)29(17)31)15-7-8-25-19(27-15)26-13-5-3-6-14(11-13)32-20(22,23)24/h2-11H,1H3,(H,28,30)(H,25,26,27)
ANRABTFWPUJIJX-UHFFFAOYSA-N
CC=CC(=O)NC1=CC(=CC(Cl)=[N]1=O)C1=NC(NC2=CC(OC(F)(F)F)=CC=C2)=NC=C1
C20H15ClF3N5O3
null
null
N-[6-chloro-1-oxo-4-(2-{[3-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-2-yl]but-2-enamide
null
null
null
InChI=1S/C11H20Br2O2/c1-7(2)11(8(12)13)14-9(3,4)10(5,6)15-11/h7-8H,1-6H3
ANRBHPROSSGMRQ-UHFFFAOYSA-N
CC(C)C1(OC(C)(C)C(C)(C)O1)C(Br)Br
C11H20Br2O2
null
null
2-(dibromomethyl)-4,4,5,5-tetramethyl-2-(propan-2-yl)-1,3-dioxolane
null
null
null
InChI=1S/C17H13F3N2O5/c1-24-16(23)13-8-12(6-7-21-13)25-15-9-14(27-22-15)10-2-4-11(5-3-10)26-17(18,19)20/h2-8,14H,9H2,1H3
ANRFVKMMEHEGQR-UHFFFAOYSA-N
COC(=O)C1=CC(OC2=NOC(C2)C2=CC=C(OC(F)(F)F)C=C2)=CC=N1
C17H13F3N2O5
null
null
methyl 4-({5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl}oxy)pyridine-2-carboxylate
null
null
null
InChI=1S/C28H28N2O5.ClH/c1-31-17-8-6-15(7-9-17)18-10-16-11-22(32-2)23(33-3)12-19(16)27-26(18)20-13-24(34-4)25(35-5)14-21(20)28(29)30-27;/h6-9,11-14,18H,10H2,1-5H3,(H2,29,30);1H
ANRGQFZEUCJTHM-UHFFFAOYSA-N
Cl.COC1=CC=C(C=C1)C1CC2=CC(OC)=C(OC)C=C2C2=NC(N)=C3C=C(OC)C(OC)=CC3=C12
C28H29ClN2O5
null
null
2,3,8,9-tetramethoxy-11-(4-methoxyphenyl)-11H,12H-benzo[c]phenanthridin-6-amine hydrochloride
null
null
null
InChI=1S/C13H22N2O2/c1-5-17-12-8-6-7-10(15-12)11(16)9-14-13(2,3)4/h6-8,11,14,16H,5,9H2,1-4H3/t11-/m1/s1
ANRLMUHWWAUASV-LLVKDONJSA-N
CCOC1=CC=CC(=N1)[C@@H](CNC(C)(C)C)O
C13H22N2O2
CCOC1=CC=CC(=N1)C(CNC(C)(C)C)O
(1R)-2-(tert-butylamino)-1-(6-ethoxypyridin-2-yl)ethanol
(1R)-2-(tert-butylamino)-1-(6-ethoxypyridin-2-yl)ethan-1-ol
null
null
null
InChI=1S/C24H18N2O2S/c27-24(28)16-8-4-7-15(11-16)22-18-9-10-25-23(29)19-12-17(13-20(26-22)21(18)19)14-5-2-1-3-6-14/h1-8,11-13,26H,9-10H2,(H,25,29)(H,27,28)
ANRMRJFVFGTJGB-UHFFFAOYSA-N
OC(=O)C1=CC=CC(=C1)C1=C2CCNC(=S)C3=C2C(N1)=CC(=C3)C1=CC=CC=C1
C24H18N2O2S
OC(=O)C1=CC=CC(=C1)C1=C2CCNC(=S)C3=C2C(N1)=CC(=C3)C1=CC=CC=C1
null
3-{6-phenyl-9-sulfanylidene-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraen-2-yl}benzoic acid
null
null
null
InChI=1S/C17H15N3O2.ClH/c1-11-15(16(21)12-7-9-13(18)10-8-12)17(22)20(19-11)14-5-3-2-4-6-14;/h2-10,19H,18H2,1H3;1H
ANRNELNRJUDKNC-UHFFFAOYSA-N
Cl.CC1=C(C(=O)C2=CC=C(N)C=C2)C(=O)N(N1)C1=CC=CC=C1
C17H16ClN3O2
Cl.CC1=C(C(=O)C2=CC=C(N)C=C2)C(=O)N(N1)C1=CC=CC=C1
null
4-(4-aminobenzoyl)-5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one hydrochloride
null
null
null
InChI=1S/C30H48N4O6/c1-29(2,3)40-28(38)32-23(25(35)20-33-14-10-7-11-15-33)17-30(4,5)18-26(36)34-19-22(31-27(37)39-6)16-21-12-8-9-13-24(21)34/h8-9,12-13,22-23,25,35H,7,10-11,14-20H2,1-6H3,(H,31,37)(H,32,38)/t22?,23-,25-/m0/s1
ANROMAOPXWQEQI-HPZMQGABSA-N
CC(C)(C)OC(=O)N[C@@H](CC(C)(C)CC(=O)N1CC(CC2=CC=CC=C21)NC(=O)OC)[C@H](CN3CCCCC3)O
C30H48N4O6
CC(C)(C)OC(=O)NC(CC(C)(C)CC(=O)N1CC(CC2=CC=CC=C21)NC(=O)OC)C(CN3CCCCC3)O
methyl N-[1-[(5S,6S)-6-hydroxy-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-piperidin-1-ylheptanoyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate
tert-butyl N-[(2S,3S)-2-hydroxy-7-{3-[(methoxycarbonyl)amino]-1,2,3,4-tetrahydroquinolin-1-yl}-5,5-dimethyl-7-oxo-1-(piperidin-1-yl)heptan-3-yl]carbamate
null
null
null
InChI=1S/2C21H16N.C5H7O2.Ir/c2*1-14-6-5-8-17(12-14)20-13-15(2)18-11-10-16-7-3-4-9-19(16)21(18)22-20;1-4(6)3-5(2)7;/h2*3-7,9-13H,1-2H3;3H,1-2H3;/q3*-1;+3
ANRXZBSBEXJRGY-UHFFFAOYSA-N
CC1=CC=[C-]2C(=C1)C1=[N](C3=C(C=CC4=CC=CC=C34)C(C)=C1)[Ir+3]2123[O]=C(C)[CH-]C(C)=[O]1.CC1=CC=[C-]2C(=C1)C1=[N]3C2=C(C=CC3=CC=CC=C23)C(C)=C1 |c:3,5,12,16,23,33,41,44,49,53,60,t:1,8,10,14,18,28,36,38,47,51,55,(,6.03,;.97,6.93,;2.43,6.45,;3.58,7.49,;3.26,8.99,;1.79,9.47,;.64,8.44,;1.79,11.01,;3.26,11.48,;3.58,12.98,;2.43...
C47H39IrN2O2
null
null
null
null
null
null
InChI=1S/C56H35N2O2P/c59-61(36-17-3-1-4-18-36,37-19-5-2-6-20-37)38-31-32-43-46-34-47-48(35-54(46)60-53(43)33-38)56(58-51-29-15-11-23-41(51)42-24-12-16-30-52(42)58)45-26-8-7-25-44(45)55(47)57-49-27-13-9-21-39(49)40-22-10-14-28-50(40)57/h1-35H
ANSCJBMCOLCXEV-UHFFFAOYSA-N
O=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C2C(OC3=CC4=C(N5C6=CC=CC=C6C6=CC=CC=C56)C5=CC=CC=C5C(N5C6=CC=CC=C6C6=CC=CC=C56)=C4C=C23)=C1
C56H35N2O2P
null
null
9-[21-(9H-carbazol-9-yl)-7-(diphenylphosphoroso)-10-oxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]-9H-carbazole
null
null
null
InChI=1S/C9H13NO/c1-3-9(11)4-8(5-9)6-10(2)7-8/h1,11H,4-7H2,2H3
ANSJRDICJNRHBW-UHFFFAOYSA-N
CN1CC2(C1)CC(O)(C2)C#C
C9H13NO
CN1CC2(C1)CC(O)(C2)C#C
null
6-ethynyl-2-methyl-2-azaspiro[3.3]heptan-6-ol
null
null
null
InChI=1S/C28H34F4O2/c1-3-5-6-7-20-8-14-24(25(29)18-20)21-9-11-22(12-10-21)28(31,32)16-17-34-23-13-15-27(33-4-2)26(30)19-23/h3,5,8,13-15,18-19,21-22H,4,6-7,9-12,16-17H2,1-2H3/b5-3+/t21-,22-
ANSPYFNBWJZFDH-DLMWLGOTSA-N
CCOC1=C(F)C=C(OCCC(F)(F)[C@H]2CC[C@@H](CC2)C2=C(F)C=C(CC\C=C\C)C=C2)C=C1
C28H34F4O2
null
null
2-fluoro-4-[(3E)-pent-3-en-1-yl]-1-[(1r,4r)-4-[3-(4-ethoxy-3-fluorophenoxy)-1,1-difluoropropyl]cyclohexyl]benzene
null
null
null
InChI=1S/C18H16F2N2O4/c1-24-11-7-21-17(22-8-11)26-16-13(19)5-4-12-14(23)6-18(20,15(12)16)25-9-10-2-3-10/h4-5,7-8,10H,2-3,6,9H2,1H3
ANSSHBBTSQGDEY-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(=CC=C2F)C(=O)CC3(F)OCC2CC2)N=C1
C18H16F2N2O4
null
null
3-(cyclopropylmethoxy)-3,5-difluoro-4-[(5-methoxypyrimidin-2-yl)oxy]-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C24H25ClN6O2S/c1-5-19(22-13-16-18(25)10-8-12-21(16)34-22)26-27-23(6-2)33-14-17-15(3)9-7-11-20(17)31-24(32)30(4)28-29-31/h7-13H,5-6,14H2,1-4H3
ANSXAYMOQPSQPV-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(CC)C1=CC2=C(Cl)C=CC=C2S1
C24H25ClN6O2S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[1-(4-chloro-1-benzothiophen-2-yl)propylidene]propanehydrazonate
null
null
null
InChI=1S/C23H12F5N5O/c24-17-10-14(33-9-7-13(12-29)32-33)11-18(25)20(17)15-4-1-2-6-19(15)31-22(34)21-16(23(26,27)28)5-3-8-30-21/h1-11H,(H,31,34)
ANTATOCQYPHVEW-UHFFFAOYSA-N
FC1=CC(=CC(F)=C1C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC=C1)N1C=CC(=N1)C#N
C23H12F5N5O
null
null
N-[4'-(3-cyano-1H-pyrazol-1-yl)-2',6'-difluoro-[1,1'-biphenyl]-2-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C17H21N5O4S/c23-22(24)15-12-18-17(19-13-15)20-14-4-6-16(7-5-14)27(25,26)11-3-10-21-8-1-2-9-21/h4-7,12-13H,1-3,8-11H2,(H,18,19,20)
ANTFGKILAGRTHB-UHFFFAOYSA-N
O=[N](=O)C1=CN=C(NC2=CC=C(C=C2)[S](=O)(=O)CCCN2CCCC2)N=C1
C17H21N5O4S
O=N(=O)C1=CN=C(NC2=CC=C(C=C2)S(=O)(=O)CCCN2CCCC2)N=C1
null
5-nitro-N-{4-[3-(pyrrolidin-1-yl)propanesulfonyl]phenyl}pyrimidin-2-amine
null
null
null
InChI=1S/C34H57N13O18/c1-13(41-27(58)15(35)5-6-23(53)54)26(57)45-20(12-49)31(62)44-18(9-24(55)56)30(61)43-17(8-21(36)51)29(60)46-19(11-48)28(59)40-10-22(52)47-25(14(2)50)32(63)42-16(33(64)65)4-3-7-39-34(37)38/h13-20,25,48-50H,3-12,35H2,1-2H3,(H2,36,51)(H,40,59)(H,41,58)(H,42,63)(H,43,61)(H,44,62)(H,45,57)(H,46,60)(H,47...
ANTFKVFRXFMSOP-LWFCMEGYSA-N
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C34H57N13O18
null
null
(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]propanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]acetamido}-3-hydroxybutanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C25H27NO11/c1-13(27)26(19-11-10-17-8-6-7-9-18(17)12-19)37-25-23(35-16(4)30)21(34-15(3)29)20(33-14(2)28)22(36-25)24(31)32-5/h6-12,20-23,25H,1-5H3/t20-,21-,22-,23+,25?/m0/s1
ANTOAFCMYDAOHG-LTCNHSEVSA-N
COC(=O)[C@H]1OC(ON(C(C)=O)C2=CC3=C(C=CC=C3)C=C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
C25H27NO11
COC(=O)C1OC(ON(C(C)=O)C2=CC3=C(C=CC=C3)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
null
methyl (2S,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-{[N-(naphthalen-2-yl)acetamido]oxy}oxane-2-carboxylate
null
null
null
InChI=1S/C18H15FN6O3/c19-11-3-7-13(8-4-11)25-15(20)14(9-22-25)17(27)24-18(28)23-12-5-1-10(2-6-12)16(21)26/h1-9H,20H2,(H2,21,26)(H2,23,24,27,28)
ANTPIKGGOGXCAB-UHFFFAOYSA-N
NC(=O)C1=CC=C(NC(=O)NC(=O)C2=C(N)N(N=C2)C2=CC=C(F)C=C2)C=C1
C18H15FN6O3
null
null
4-({[5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]carbamoyl}amino)benzamide
null
null
null
InChI=1S/C26H40N6O8/c1-26(2,3)20(15-18-11-9-8-10-12-18)22(34)39-23(21(33)30(7)29(5)6)40-25(35)31(16-19-13-14-38-17-19)24(27-4)28-32(36)37/h8-12,19-20,23H,13-17H2,1-7H3,(H,27,28)
ANTUCBMXYYDJJW-UHFFFAOYSA-N
CN=C(N[N](=O)=O)N(CC1CCOC1)C(=O)OC(OC(=O)C(CC1=CC=CC=C1)C(C)(C)C)C(=O)N(C)N(C)C
C26H40N6O8
null
null
{[(N'-methyl-N-nitrocarbamimidoyl)[(oxolan-3-yl)methyl]carbamoyl]oxy}(N,N',N'-trimethylhydrazinecarbonyl)methyl 2-benzyl-3,3-dimethylbutanoate
null
null
null
InChI=1S/C22H22F2N2O6/c1-22(2)7-16(27)18(17(28)8-22)20(29)19-21(30)26(10-32-11-31-3)15(9-25-19)12-4-13(23)6-14(24)5-12/h4-6,9,27H,7-8,10-11H2,1-3H3
ANTVKRWCYSRYAI-UHFFFAOYSA-N
COCOCN1C(=O)C(=NC=C1C1=CC(F)=CC(F)=C1)C(=O)C1=C(O)CC(C)(C)CC1=O
C22H22F2N2O6
null
null
6-(3,5-difluorophenyl)-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-1-[(methoxymethoxy)methyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C27H37N3O3/c1-22-21-29(26(23-13-7-5-8-14-23)24-15-9-6-10-16-24)19-20-30(22)27(32)28-18-12-4-3-11-17-25(31)33-2/h5-10,13-16,22,26H,3-4,11-12,17-21H2,1-2H3,(H,28,32)/t22-/m0/s1
ANTWIHPXBVIPIR-QFIPXVFZSA-N
C[C@H]1CN(CCN1C(=O)NCCCCCCC(=O)OC)C(C2=CC=CC=C2)C3=CC=CC=C3
C27H37N3O3
CC1CN(CCN1C(=O)NCCCCCCC(=O)OC)C(C2=CC=CC=C2)C3=CC=CC=C3
methyl 7-[[(2S)-4-benzhydryl-2-methylpiperazine-1-carbonyl]amino]heptanoate
methyl 7-{[(2S)-4-(diphenylmethyl)-2-methylpiperazine-1-carbonyl]amino}heptanoate
null
{"wo":1}
null
InChI=1S/C24H18F6N4O3S/c1-33-22(35)34(32-31-33)19-4-2-3-16(13-5-6-13)17(19)11-36-20-8-7-14(9-18(20)23(25,26)27)15-10-21(38-12-15)37-24(28,29)30/h2-4,7-10,12-13H,5-6,11H2,1H3
ANTZDALLHJAVKH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=CSC(OC(F)(F)F)=C2)C(F)(F)F)C(=CC=C1)C1CC1
C24H18F6N4O3S
null
null
1-[3-cyclopropyl-2-({4-[5-(trifluoromethoxy)thiophen-3-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H15N3O3/c18-13-8-4-7-12(9-13)14-15(16(19)21)23-20-17(14)22-10-11-5-2-1-3-6-11/h1-9H,10,18H2,(H2,19,21)
ANUANVYJSSMFPF-UHFFFAOYSA-N
NC(=O)C1=C(C(OCC2=CC=CC=C2)=NO1)C1=CC(N)=CC=C1
C17H15N3O3
null
null
4-(3-aminophenyl)-3-(benzyloxy)-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C20H23BrN2O4/c1-6-23-19(25)15(16(24)18(22-23)27-5)14-11-8-7-9-13(21)12(11)10-20(2,3)17(14)26-4/h7-9,24H,6,10H2,1-5H3
ANUDCVLOIPVZKN-UHFFFAOYSA-N
CCN1N=C(OC)C(O)=C(C1=O)C1=C(OC)C(C)(C)CC2=C(Br)C=CC=C12
C20H23BrN2O4
null
null
4-(5-bromo-2-methoxy-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-2-ethyl-5-hydroxy-6-methoxy-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C51H88N14O13/c1-28(2)22-37(62-43(69)32(54)25-31-26-56-27-57-31)47(73)59-33(12-7-9-19-52)44(70)63-38(23-29(3)4)48(74)60-35(15-17-41(55)66)46(72)58-34(13-8-10-20-53)45(71)64-39(24-30(5)6)50(76)65-21-11-14-40(65)49(75)61-36(51(77)78)16-18-42(67)68/h26-30,32-40H,7-25,52-54H2,1-6H3,(H2,55,66)(H,56,57)(H,58,72)(H,59...
ANUDLLMPVJHQOT-LCQMPJFHSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(O)=O
C51H88N14O13
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]hexanamido]-4-methylpentanamido]-4-carbamoylbutanamido]hexanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}pentanedioic acid
null
null
null
InChI=1S/C17H12NO2S.C13H10N.C5H7O2.Ir/c19-21(20,15-6-2-1-3-7-15)16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13;1-4(6)3-5(2)7;/h1-9,11-13H;1-8,10-11H;3H,1-2H3;/q3*-1;+3
ANUQAIUJBVOWDD-UHFFFAOYSA-N
CC1=[O][Ir+3]234([O]=C(C)[CH-]1)[C-](=CC1=CC=CC=[N]21)C1=CC=CC=C1.O=[S](=O)(C1=CC=CC=C1)C1=CC=C(C2=CC=CC=[N]32)[C-]4=C1 |c:9,13,21,23,30,32,41,t:1,4,11,15,19,28,35,37,39,43,48,(1.46,9.96,;2.39,9.74,;2.69,8.23,;5.33,6.65,;5.36,9.77,;4.85,11.12,;5.35,11.93,;3.31,10.98,;8.03,5.15,;9.39,5.93,;9.37,7.47,;10.7,8.26,;10.69,9....
C35H29IrN2O4S
null
null
null
null
null
null
InChI=1S/C23H24FN7O2/c1-4-6-20-18(8-10-22(25-20)33-13-5-2)21-11-12-30(26-21)17-7-9-19(24)16(14-17)15-31-23(32)29(3)27-28-31/h4,7-12,14H,1,5-6,13,15H2,2-3H3
ANUUJSDFXYHPFP-UHFFFAOYSA-N
CCCOC1=NC(CC=C)=C(C=C1)C1=NN(C=C1)C1=CC(CN2N=NN(C)C2=O)=C(F)C=C1
C23H24FN7O2
null
null
1-[(2-fluoro-5-{3-[2-(prop-2-en-1-yl)-6-propoxypyridin-3-yl]-1H-pyrazol-1-yl}phenyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H16Cl2N4O3S/c1-10(24)12-4-3-11(27-12)5-16(25)23-17(2,8-20)9-26-7-15-21-13(18)6-14(19)22-15/h3-4,6H,5,7,9H2,1-2H3,(H,23,25)
ANUURVBSZGFKOC-UHFFFAOYSA-N
CC(=O)C1=CC=C(CC(=O)NC(C)(COCC2=NC(Cl)=CC(Cl)=N2)C#N)S1
C17H16Cl2N4O3S
CC(=O)C1=CC=C(CC(=O)NC(C)(COCC2=NC(Cl)=CC(Cl)=N2)C#N)S1
null
2-(5-acetylthiophen-2-yl)-N-{1-cyano-2-[(4,6-dichloropyrimidin-2-yl)methoxy]-1-methylethyl}acetamide
null
null
null
InChI=1S/C15H11Cl2F2N5/c1-7-12(13-10(18)3-8(16)4-11(13)19)14(24(2)23-7)22-9-5-20-15(17)21-6-9/h3-6,22H,1-2H3
ANUUUWZDJXJIJO-UHFFFAOYSA-N
CN1N=C(C)C(=C1NC1=CN=C(Cl)N=C1)C1=C(F)C=C(Cl)C=C1F
C15H11Cl2F2N5
null
null
2-chloro-N-[4-(4-chloro-2,6-difluorophenyl)-1,3-dimethyl-1H-pyrazol-5-yl]pyrimidin-5-amine
null
null
null
InChI=1S/C28H26FN5O2/c29-22-5-9-24(10-6-22)34-26(18-33(28(34)36)17-21-4-2-1-3-20(21)16-30)19-13-14-31-27(15-19)32-23-7-11-25(35)12-8-23/h1-6,9-10,13-15,18,23,25,35H,7-8,11-12,17H2,(H,31,32)/t23-,25-
ANUZEGSYYAQNSP-ALOJWSFFSA-N
O[C@H]1CC[C@@H](CC1)NC1=CC(=CC=N1)C1=CN(CC2=C(C=CC=C2)C#N)C(=O)N1C1=CC=C(F)C=C1
C28H26FN5O2
null
null
2-{[3-(4-fluorophenyl)-2-oxo-4-(2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridin-4-yl)-2,3-dihydro-1H-imidazol-1-yl]methyl}benzonitrile
null
null
null
InChI=1S/2C10H15NO.C2H2O4/c2*1-10(11,8-12)7-9-5-3-2-4-6-9;3-1(4)2(5)6/h2*2-6,12H,7-8,11H2,1H3;(H,3,4)(H,5,6)/t2*10-;/m11./s1
ANVDYPSFSAHOEM-KCONRHHUSA-N
OC(=O)C(O)=O.C[C@](N)(CO)CC1=CC=CC=C1.C[C@](N)(CO)CC1=CC=CC=C1
C22H32N2O6
null
null
bis((2R)-2-amino-2-methyl-3-phenylpropan-1-ol); oxalic acid
null
null
null
InChI=1S/C21H33NO2/c1-21(2,3)24-20(23)22-17-11-16-19(22)15-10-5-4-7-12-18-13-8-6-9-14-18/h6,8-9,13-14,19H,4-5,7,10-12,15-17H2,1-3H3/t19-/m0/s1
ANVFZQJNWJGPLM-IBGZPJMESA-N
CC(C)(C)OC(=O)N1CCC[C@@H]1CCCCCCC1=CC=CC=C1
C21H33NO2
CC(C)(C)OC(=O)N1CCCC1CCCCCCC2=CC=CC=C2
tert-butyl (2S)-2-(6-phenylhexyl)pyrrolidine-1-carboxylate
tert-butyl (2S)-2-(6-phenylhexyl)pyrrolidine-1-carboxylate
{"alternativeparents":["CHEMONTID:0002279","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000218","directparent":"CHEMONTID:0002416","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteromon...
null
null
InChI=1S/C18H20N6O3S2/c1-4-21-29(26,27)17-16(22-13-7-5-6-8-23(13)17)24-12-20-14(9-15(24)25)28-11-18(2,3)10-19/h5-9,12,21H,4,11H2,1-3H3
ANVHBJSFZCJKEQ-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C2C=CC=CN12)N1C=NC(SCC(C)(C)C#N)=CC1=O
C18H20N6O3S2
null
null
2-{4-[(2-cyano-2,2-dimethylethyl)sulfanyl]-6-oxo-1,6-dihydropyrimidin-1-yl}-N-ethylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C8H4BrFN2O/c9-5-1-4(10)2-6-8(5)11-3-7(13)12-6/h1-3H,(H,12,13)
ANVHQYKRDDSJCM-UHFFFAOYSA-N
C1=C(C=C(C2=C1NC(=O)C=N2)Br)F
C8H4BrFN2O
C1=C(C=C(C2=C1NC(=O)C=N2)Br)F
5-bromo-7-fluoro-1H-quinoxalin-2-one
5-bromo-7-fluoro-1,2-dihydroquinoxalin-2-one
null
null
null
InChI=1S/C24H32F2NO4P/c25-22-15-20(16-27-12-7-13-32(28,29)30)23(26)14-19(22)8-3-2-6-11-24(17-31-18-24)21-9-4-1-5-10-21/h1,4-5,9-10,14-15,27H,2-3,6-8,11-13,16-18H2,(H2,28,29,30)
ANVHSGPJOUFWGN-UHFFFAOYSA-N
O[P](O)(=O)CCCNCC1=CC(F)=C(CCCCCC2(COC2)C2=CC=CC=C2)C=C1F
C24H32F2NO4P
OP(O)(=O)CCCNCC1=CC(F)=C(CCCCCC2(COC2)C2=CC=CC=C2)C=C1F
3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid
{3-[({2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl}methyl)amino]propyl}phosphonic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0001031","CHEMONTID:0001302","CHEMONTID:0000070","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0000400","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"wo":1,"us":1}
null
InChI=1S/C39H63N11O16/c1-7-18(4)30(50-33(59)22(8-9-28(53)54)44-35(61)24(45-31(57)19(5)40)11-21-13-41-16-42-21)38(64)49-27(15-52)37(63)48-26(14-51)36(62)46-23(10-17(2)3)34(60)43-20(6)32(58)47-25(39(65)66)12-29(55)56/h13,16-20,22-27,30,51-52H,7-12,14-15,40H2,1-6H3,(H,41,42)(H,43,60)(H,44,61)(H,45,57)(H,46,62)(H,47,58)(H,...
ANVIYVIQSMCBSW-SOJPQTSMSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
C39H63N11O16
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carboxybutanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanamido]propanamido]butanedioic acid
null
null
null
InChI=1S/C16H8F4O3/c17-9-3-1-8(2-4-9)13-14(22)11-6-5-10(21)7-12(11)23-15(13)16(18,19)20/h1-7,21H
ANVUHQNOKVPVAA-UHFFFAOYSA-N
C1=CC(=CC=C1C2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F)F
C16H8F4O3
O=c1c(-c2ccc(F)cc2)c(C(F)(F)F)oc2cc(O)ccc12
3-(4-fluorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
3-(4-fluorophenyl)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one
{"alternativeParents":["CHEMONTID:0004154","CHEMONTID:0000144","CHEMONTID:0000481","CHEMONTID:0001100","CHEMONTID:0004646","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000494","...
{"wo":2}
null
InChI=1S/C15H22N2O4/c1-9(2)20-13(18)16-11-5-6-12(15(11)7-8-15)17(16)14(19)21-10(3)4/h5-6,9-12H,7-8H2,1-4H3
ANVXREXXFCBXFZ-UHFFFAOYSA-N
CC(C)OC(=O)N1C2C=CC(N1C(=O)OC(C)C)C21CC1
C15H22N2O4
CC(C)OC(=O)N1C2C=CC(C23CC3)N1C(=O)OC(C)C
dipropan-2-yl spiro[2,3-diazabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxylate
2,3-bis(propan-2-yl) 2,3-diazaspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-5-ene-2,3-dicarboxylate
null
null
null
InChI=1S/C15H24O9/c1-8(20-6)14(23-11(4)18)15(24-12(5)19)13(22-10(3)17)7-21-9(2)16/h8,13-15H,7H2,1-6H3/t8-,13+,14-,15-/m1/s1
ANWBONKOJQBKDN-FPILIMHBSA-N
CO[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O
C15H24O9
COC(C)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
null
(2R,3R,4R,5S)-4,5,6-tris(acetyloxy)-2-methoxyhexan-3-yl acetate
null
null
null
InChI=1S/C20H21N3O2/c1-11(2)19-22-17-15(23(19)20(25)12-7-5-8-12)10-13-6-3-4-9-14(13)16(17)18(21)24/h3-4,6,9-12H,5,7-8H2,1-2H3,(H2,21,24)
ANWHLFMCFMMUMQ-UHFFFAOYSA-N
CC(C)C1=NC2=C(C(N)=O)C3=CC=CC=C3C=C2N1C(=O)C1CCC1
C20H21N3O2
null
null
1-cyclobutanecarbonyl-2-(propan-2-yl)-1H-naphtho[2,3-d]imidazole-4-carboxamide
null
null
null
InChI=1S/C15H10F4N4O4S2/c1-21-9(15(17,18)19)4-10(24)22(14(21)26)12-8(16)3-7(5-20)13(28)23(12)27-6-11(25)29-2/h3-4H,6H2,1-2H3
ANWKSGSSLWIOCN-UHFFFAOYSA-N
CSC(=O)CON1C(=S)C(=CC(F)=C1N1C(=O)C=C(N(C)C1=O)C(F)(F)F)C#N
C15H10F4N4O4S2
CSC(=O)CON1C(=S)C(=CC(F)=C1N1C(=O)C=C(N(C)C1=O)C(F)(F)F)C#N
null
5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-1-[2-(methylsulfanyl)-2-oxoethoxy]-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile
null
null
null
InChI=1S/C21H17F3N2O3/c1-2-11-27-18-13-19(28-14-15-7-4-3-5-8-15)26-20(25-18)29-17-10-6-9-16(12-17)21(22,23)24/h2-10,12-13H,1,11,14H2
ANWLSLJKJBEVEC-UHFFFAOYSA-N
FC(F)(F)C1=CC=CC(OC2=NC(OCC=C)=CC(OCC3=CC=CC=C3)=N2)=C1
C21H17F3N2O3
null
null
4-(benzyloxy)-6-(prop-2-en-1-yloxy)-2-[3-(trifluoromethyl)phenoxy]pyrimidine
null
null
null
InChI=1S/C12H15NO4/c1-3-4-5-6-9(2)12(16)17-13-10(14)7-8-11(13)15/h9H,3,6-8H2,1-2H3
ANWMRDNGPGFNMW-UHFFFAOYSA-N
CCC#CCC(C)C(=O)ON1C(=O)CCC1=O
C12H15NO4
CCC#CCC(C)C(=O)ON1C(=O)CCC1=O
(2,5-dioxopyrrolidin-1-yl) 2-methylhept-4-ynoate
2,5-dioxopyrrolidin-1-yl 2-methylhept-4-ynoate
{"alternativeParents":["CHEMONTID:0003033","CHEMONTID:0000160","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic...
{"ca":1,"ep":2,"us":10,"wo":6}
null
InChI=1S/C64H42F5N5.Zn/c1-4-5-34-74-53-9-7-6-8-43(53)44-35-39(18-33-54(44)74)15-14-38-16-23-42(24-17-38)57-47-27-25-45(70-47)55(40-19-10-36(2)11-20-40)49-29-31-51(72-49)58(59-60(65)62(67)64(69)63(68)61(59)66)52-32-30-50(73-52)56(46-26-28-48(57)71-46)41-21-12-37(3)13-22-41;/h6-13,16-33,35H,4-5,34H2,1-3H3;/q-2;+2
ANWMSPYTZVKGAK-UHFFFAOYSA-N
CCCCN1C2=CC=CC=C2C2=CC(=CC=C12)C#CC1=CC=C(C=C1)C1=C2C=CC3=[N]2[Zn++]24[N-]5C(=CC=C15)C(=C1C=CC(C(=C5C=CC([N-]25)=C3C2=CC=C(C)C=C2)C2=C(F)C(F)=C(F)C(F)=C2F)=[N]41)C1=CC=C(C)C=C1
C64H42F5N5Zn
null
null
null
null
null
null
InChI=1S/C62H79N9O15/c1-34(49(72)67-44(52(75)65-36(3)54(77)78)29-38-32-70(57(81)85-61(10,11)12)47-26-20-17-23-41(38)47)63-51(74)43(28-37-31-69(56(80)84-60(7,8)9)46-25-19-16-22-40(37)46)66-50(73)35(2)64-53(76)45(68-55(79)83-59(4,5)6)30-39-33-71(58(82)86-62(13,14)15)48-27-21-18-24-42(39)48/h16-27,31-36,43-45H,28-30H2,1-1...
ANWNGQZATHCHIF-UPMYLYRFSA-N
C[C@H](NC(=O)[C@H](CC1=CN(C(=O)OC(C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN(C(=O)OC(C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN(C(=O)OC(C)(C)C)C2=CC=CC=C12)NC(=O)OC(C)(C)C)C(O)=O
C62H79N9O15
CC(NC(=O)C(CC1=CN(C(=O)OC(C)(C)C)C2=CC=CC=C12)NC(=O)C(C)NC(=O)C(CC1=CN(C(=O)OC(C)(C)C)C2=CC=CC=C12)NC(=O)C(C)NC(=O)C(CC1=CN(C(=O)OC(C)(C)C)C2=CC=CC=C12)NC(=O)OC(C)(C)C)C(O)=O
null
(2S)-2-[(2S)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-[(2S)-2-[(2S)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-[(2S)-2-[(2S)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-{[(tert-butoxy)carbonyl]amino}propanamido]propanamido]propanamido]propanamido]propanamido]propanoic acid
null
null
null
InChI=1S/C22H27N5O3/c1-15(28)23-9-10-24-21(29)19-14-26(12-17-7-8-17)22(30)27-13-18(25-20(19)27)11-16-5-3-2-4-6-16/h2-6,14,17-18H,7-13H2,1H3,(H,23,28)(H,24,29)/t18-/m1/s1
ANWWNBASRQBQKD-GOSISDBHSA-N
CC(=O)NCCNC(=O)C1=CN(CC2CC2)C(=O)N2C[C@@H](CC3=CC=CC=C3)N=C12
C22H27N5O3
CC(=O)NCCNC(=O)C1=CN(CC2CC2)C(=O)N2CC(CC3=CC=CC=C3)N=C12
null
N-(2-{[(2R)-2-benzyl-6-(cyclopropylmethyl)-5-oxo-2H,3H,5H,6H-imidazo[1,2-c]pyrimidin-8-yl]formamido}ethyl)acetamide
null
null
null
InChI=1S/C18H13Cl2N3O3S/c1-2-27(25,26)18-16(22-15-6-4-11(20)9-23(15)18)13-8-21-14-5-3-10(19)7-12(14)17(13)24/h3-9H,2H2,1H3,(H,21,24)
ANWXOUOVMLQAOB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=CN12)C1=CNC2=CC=C(Cl)C=C2C1=O
C18H13Cl2N3O3S
null
null
6-chloro-3-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C16H20O5/c1-20-13-4-3-11(9-14(13)21-2)16(10-15(18)19)7-5-12(17)6-8-16/h3-5,7,9,12,17H,6,8,10H2,1-2H3,(H,18,19)/t12-,16-/m0/s1
ANWZIHGFCPCZJW-DETPSLMCSA-N
COC1=C(OC)C=C(C=C1)[C@]1(CC(O)=O)CC[C@@H](O)C=C1
C16H20O5
COC1=C(OC)C=C(C=C1)C1(CC(O)=O)CCC(O)C=C1
null
2-[(1S,4R)-1-(3,4-dimethoxyphenyl)-4-hydroxycyclohex-2-en-1-yl]acetic acid
null
null
null
InChI=1S/C23H31N5O5S/c1-4-5-12-34(25)13-8-6-7-10-27-21(32)19(26-28(11-9-24)22(27)33)20(31)18-16(29)14-23(2,3)15-17(18)30/h4-5,25,29H,6-8,10-15H2,1-3H3
ANXASWGQUVUQEB-UHFFFAOYSA-N
CC=CC[S](=N)CCCCCN1C(=O)N(CC#N)N=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C1=O
C23H31N5O5S
null
null
S-(but-2-en-1-yl)-S-{5-[2-(cyanomethyl)-6-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl]pentyl}-λ⁴-sulfanimine
null
null
null
InChI=1S/C92H98BN3/c1-84(2,3)59-40-43-76(63(48-59)57-32-22-20-23-33-57)94-79-55-71-69(87(10,11)65-36-26-28-38-67(65)89(71,14)15)53-74(79)93-75-54-70-72(90(16,17)68-39-29-27-37-66(68)88(70,12)13)56-80(75)95(77-44-41-60(85(4,5)6)49-64(77)58-34-24-21-25-35-58)82-52-62(51-81(94)83(82)93)96-78-45-42-61(86(7,8)9)50-73(78)91(...
ANXGDJUYJFURRE-UHFFFAOYSA-N
B12C3=CC4=C(C=C3N(C5=CC(=CC(=C51)N(C6=CC7=C(C=C26)C(C8=CC=CC=C8C7(C)C)(C)C)C9=C(C=C(C=C9)C(C)(C)C)C1=CC=CC=C1)N1C2=C(C=C(C=C2)C(C)(C)C)C2(C1(CCCC2)C)C)C1=C(C=C(C=C1)C(C)(C)C)C1=CC=CC=C1)C(C1=CC=CC=C1C4(C)C)(C)C
C92H98BN3
B12C3=CC4=C(C=C3N(C5=CC(=CC(=C51)N(C6=CC7=C(C=C26)C(C8=CC=CC=C8C7(C)C)(C)C)C9=C(C=C(C=C9)C(C)(C)C)C1=CC=CC=C1)N1C2=C(C=C(C=C2)C(C)(C)C)C2(C1(CCCC2)C)C)C1=C(C=C(C=C1)C(C)(C)C)C1=CC=CC=C1)C(C1=CC=CC=C1C4(C)C)(C)C
19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
19-(6-tert-butyl-4a,9a-dimethyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-9-yl)-16,22-bis({5-tert-butyl-[1,1'-biphenyl]-2-yl})-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.0��,�����.0���,����.0���,����.0�����,�����.0����,�����.0�����,�����.0�����,����]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,2...
null
null
null
InChI=1S/C20H19ClF3N3O2/c1-2-27-10-8-13(12-7-9-25-16(11-12)20(22,23)24)17(19(27)29)18(28)26-15-6-4-3-5-14(15)21/h3-7,9,11,13,17H,2,8,10H2,1H3,(H,26,28)
ANXKBRDOEPOHHD-UHFFFAOYSA-N
CCN1CCC(C(C(=O)NC2=C(Cl)C=CC=C2)C1=O)C1=CC=NC(=C1)C(F)(F)F
C20H19ClF3N3O2
null
null
N-(2-chlorophenyl)-1-ethyl-2-oxo-4-[2-(trifluoromethyl)pyridin-4-yl]piperidine-3-carboxamide
null
null
null
InChI=1S/C26H42NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-30-33(29,31-23-18-21-27)32-26-20-16-15-19-25(26)24-28/h15-16,19-20,24H,2-14,17-18,22-23H2,1H3
ANXMRTHFGUZQEJ-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCO[P](=O)(OCCC#N)OC1=C(C=O)C=CC=C1
C26H42NO5P
null
null
3-{[(2-formylphenoxy)(hexadecyloxy)phosphoryl]oxy}propanenitrile
null
null
null
InChI=1S/C14H18O3/c1-9(2)12-8-17-7-10-5-13(15-3)14(16-4)6-11(10)12/h5-6,12H,1,7-8H2,2-4H3/i1D2,2D3,6D
ANXOQSSZLUXKTL-FKJZNNKBSA-N
[2H]C([2H])=C(C1COCC2=CC(OC)=C(OC)C([2H])=C12)C([2H])([2H])[2H]
C14H18O3
null
null
6,7-dimethoxy-4-[(1,1,3,3,3-²H₅)prop-1-en-2-yl]-3,4-dihydro(5-²H)-1H-2-benzopyran
null
null
null
InChI=1S/C24H26ClF2NO5/c1-13(2)24(30)22(16-10-14(31-4)6-7-17(16)25)21(23(29)33-24)20-18(26)11-15(12-19(20)27)32-9-5-8-28-3/h6-7,10-13,28,30H,5,8-9H2,1-4H3
ANXRUDPQUXMUQM-UHFFFAOYSA-N
CNCCCOC1=CC(F)=C(C2=C(C3=C(Cl)C=CC(OC)=C3)C(O)(OC2=O)C(C)C)C(F)=C1
C24H26ClF2NO5
null
null
4-(2-chloro-5-methoxyphenyl)-3-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-5-hydroxy-5-(propan-2-yl)-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C15H34O2Si3/c1-18(2,3)16-20(7,17-19(4,5)6)14-13-15-11-9-8-10-12-15/h13H,8-12,14H2,1-7H3
ANXVYAYIHLMPGH-UHFFFAOYSA-N
C[Si](C)(C)O[Si](C)(CC=C1CCCCC1)O[Si](C)(C)C
C15H34O2Si3
C[Si](C)(C)O[Si](C)(CC=C1CCCCC1)O[Si](C)(C)C
2-cyclohexylideneethyl-methyl-bis(trimethylsilyloxy)silane
4-(2-cyclohexylideneethyl)-2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptane
null
null
null
InChI=1S/C18H24Cl2N2O/c1-12(2)11-22-7-5-18(6-8-22)10-16(18)21-17(23)13-3-4-14(19)15(20)9-13/h3-4,9,12,16H,5-8,10-11H2,1-2H3,(H,21,23)
ANYAIWRPUMUPMB-UHFFFAOYSA-N
CC(C)CN1CCC2(CC1)CC2NC(=O)C3=CC(=C(C=C3)Cl)Cl
C18H24Cl2N2O
CC(C)CN1CCC2(CC1)CC2NC(=O)C3=CC(=C(C=C3)Cl)Cl
3,4-dichloro-N-[6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]benzamide
3,4-dichloro-N-[6-(2-methylpropyl)-6-azaspiro[2.5]octan-1-yl]benzamide
null
null
null
InChI=1S/C27H27FO3/c1-4-15-8-11-20(17(5-2)12-15)22-25(29)23-21-14-18(13-16-6-9-19(28)10-7-16)27(3,31-21)24(23)26(22)30/h6-12,14,21,23-24,30H,4-5,13H2,1-3H3
ANYAPOUDLGEKFX-UHFFFAOYSA-N
CCC1=CC(CC)=C(C=C1)C1=C(O)C2C(C3OC2(C)C(CC2=CC=C(F)C=C2)=C3)C1=O
C27H27FO3
CCC1=CC(CC)=C(C=C1)C1=C(O)C2C(C3OC2(C)C(CC2=CC=C(F)C=C2)=C3)C1=O
null
4-(2,4-diethylphenyl)-8-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C12H13ClOS/c1-15-8-3-2-7-12(14)10-5-4-6-11(13)9-10/h2,4-7,9H,3,8H2,1H3/b7-2+
ANYCYMJUQLZSGZ-FARCUNLSSA-N
CSCC\C=C\C(=O)C1=CC(Cl)=CC=C1
C12H13ClOS
CSCCC=CC(=O)C1=CC(Cl)=CC=C1
null
(2E)-1-(3-chlorophenyl)-5-(methylsulfanyl)pent-2-en-1-one
null
null
null
InChI=1S/C15H17Cl2N3O4S/c1-4-24-15(21)9(2)7-13-10(16)5-6-12(18-13)14-11(17)8-20(19-14)25(3,22)23/h5-6,8-9H,4,7H2,1-3H3
ANYFPIBAYQGRGC-UHFFFAOYSA-N
CCOC(=O)C(C)CC1=NC(=CC=C1Cl)C1=NN(C=C1Cl)[S](C)(=O)=O
C15H17Cl2N3O4S
null
null
ethyl 3-[3-chloro-6-(4-chloro-1-methanesulfonyl-1H-pyrazol-3-yl)pyridin-2-yl]-2-methylpropanoate
null
null
null
InChI=1S/C21H19F2N5O4/c1-12-5-4-6-16(28-21(29)27(2)25-26-28)15(12)11-32-20(30-3)24-18-13-9-10-31-17(13)8-7-14(18)19(22)23/h4-10,19H,11H2,1-3H3
ANYHFNPTNLRSES-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NC1=C2C=COC2=CC=C1C(F)F
C21H19F2N5O4
null
null
1-{2-[({[5-(difluoromethyl)-1-benzofuran-4-yl]imino}(methoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H25F2N5O4S2/c1-4-37-23-21(34-3)28-22(38-23)15-10-11-19(16(12-15)14-8-9-14)35-13-17-18(32-25(33)31(2)29-30-32)6-5-7-20(17)36-24(26)27/h5-7,10-12,14,24H,4,8-9,13H2,1-3H3
ANYHHLACUXVHIP-UHFFFAOYSA-N
CCSC1=C(OC)N=C(S1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1
C25H25F2N5O4S2
null
null
1-[2-({2-cyclopropyl-4-[5-(ethylsulfanyl)-4-methoxy-1,3-thiazol-2-yl]phenoxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H39F4N7/c1-25(2)15-19(16-26(3,4)37(25)7)36(6)23-21(28)17-32-24(34-23)33-18-8-9-22(20(14-18)27(29,30)31)38-12-10-35(5)11-13-38/h8-9,14,17,19H,10-13,15-16H2,1-7H3,(H,32,33,34)
ANYODZBRANEOIV-UHFFFAOYSA-N
CC1(CC(CC(N1C)(C)C)N(C)C2=NC(=NC=C2F)NC3=CC(=C(C=C3)N4CCN(CC4)C)C(F)(F)F)C
C27H39F4N7
CC1(CC(CC(N1C)(C)C)N(C)C2=NC(=NC=C2F)NC3=CC(=C(C=C3)N4CCN(CC4)C)C(F)(F)F)C
5-fluoro-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
5-fluoro-N4-methyl-N2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-N4-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
null
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C16H8F3N7O2/c1-26-14(10(4-21)7-25-26)13-12(2-11(8-22-13)28-16(17,18)19)27-15-23-5-9(3-20)6-24-15/h2,5-8H,1H3
ANYRSELMWSTXMC-UHFFFAOYSA-N
CN1N=CC(C#N)=C1C1=C(OC2=NC=C(C=N2)C#N)C=C(OC(F)(F)F)C=N1
C16H8F3N7O2
null
null
2-{[2-(4-cyano-1-methyl-1H-pyrazol-5-yl)-5-(trifluoromethoxy)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C25H32N4O4/c1-8-32-25(30)29(31-7)23-13-11-10-12-22(23)19(5)26-27-20(6)24(28-33-9-2)21-15-14-17(3)18(4)16-21/h10-16H,8-9H2,1-7H3/b26-19+,27-20+,28-24-
ANYSNEFMLLGCJS-HLOHFVBXSA-N
CCO\N=C(\C(\C)=N\N=C(/C)C1=C(C=CC=C1)N(OC)C(=O)OCC)/C1=CC(C)=C(C)C=C1
C25H32N4O4
null
null
ethyl N-{2-[(1E)-1-[(E)-2-[(1E)-1-(3,4-dimethylphenyl)-1-(ethoxyimino)propan-2-ylidene]hydrazin-1-ylidene]ethyl]phenyl}-N-methoxycarbamate
null
null
null
InChI=1S/C22H25F7N4O2S/c1-4-19(2,3)20(34,11-33-18(30-12-31-33)36-22(27,28)29)17-10-15(35-32-17)8-6-13-5-7-14(9-16(13)23)21(24,25)26/h5,7,9,12,15,34H,4,6,8,10-11H2,1-3H3
ANYYOSSPJVLAFR-UHFFFAOYSA-N
CCC(C)(C)C(O)(CN1N=CN=C1SC(F)(F)F)C1=NOC(CCC2=C(F)C=C(C=C2)C(F)(F)F)C1
C22H25F7N4O2S
null
null
2-(5-{2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl}-4,5-dihydro-1,2-oxazol-3-yl)-3,3-dimethyl-1-{5-[(trifluoromethyl)sulfanyl]-1H-1,2,4-triazol-1-yl}pentan-2-ol
null
null
null
InChI=1S/C31H34N4O3/c1-22(36)12-4-2-7-18-28(35-31(38)27-17-10-11-20-32-27)30(37)33-21-19-25-24-15-8-9-16-26(24)34-29(25)23-13-5-3-6-14-23/h3,5-6,8-11,13-17,20,28,34H,2,4,7,12,18-19,21H2,1H3,(H,33,37)(H,35,38)/t28-/m0/s1
ANYZGYQFTFCHGA-NDEPHWFRSA-N
CC(=O)CCCCC[C@@H](C(=O)NCCC1=C(NC2=CC=CC=C21)C3=CC=CC=C3)NC(=O)C4=CC=CC=N4
C31H34N4O3
CC(=O)CCCCCC(C(=O)NCCC1=C(NC2=CC=CC=C21)C3=CC=CC=C3)NC(=O)C4=CC=CC=N4
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-2-carboxamide
(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(pyridin-2-yl)formamido]nonanamide
{"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0002334","CHEMONTID:0004196","CHEMONTID:0001322","CHEMONTID:0004817","CHEMONTID:0001096","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000118","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"cn":2,"ep":1,"jp":1,"us":2,"wo":1}
null