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chemical-structure

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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/C23H23F2N5O4/c1-4-14-11-15(22-26-12-20(34-22)32-5-2)9-10-19(14)33-13-17-16(21(24)25)7-6-8-18(17)30-23(31)29(3)27-28-30/h6-12,21H,4-5,13H2,1-3H3
AZOUCZSJLBAJIL-UHFFFAOYSA-N
CCOC1=CN=C(O1)C1=CC(CC)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
C23H23F2N5O4
null
null
1-[3-(difluoromethyl)-2-{[4-(5-ethoxy-1,3-oxazol-2-yl)-2-ethylphenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H30ClFN2O3S/c1-15(23-14-21(29)3-5-24(23)28)35(33,34)30-22-4-6-25-18(13-22)2-7-26(32)31(25)27-19-9-16-8-17(11-19)12-20(27)10-16/h3-6,13-17,19-20,27,30H,2,7-12H2,1H3
AZPAOVXZRKUXRO-UHFFFAOYSA-N
CC(C1=C(Cl)C=CC(F)=C1)[S](=O)(=O)NC1=CC=C2N(C3C4CC5CC(C4)CC3C5)C(=O)CCC2=C1
C27H30ClFN2O3S
null
null
N-[1-(adamantan-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-1-(2-chloro-5-fluorophenyl)ethane-1-sulfonamide
null
null
null
InChI=1S/C24H33N3O5/c1-26(2)24(30)23(29)25-19-7-5-13-27-20(19)14-31-17-11-9-16(10-12-17)18-6-3-4-8-21(18)32-15-22(27)28/h3-4,6,8,16-17,19-20H,5,7,9-15H2,1-2H3,(H,25,29)
AZPBAEDHOZGWPH-UHFFFAOYSA-N
CN(C)C(=O)C(=O)NC1CCCN2C1COC1CCC(CC1)C1=CC=CC=C1OCC2=O
C24H33N3O5
CN(C)C(=O)C(=O)NC1CCCN2C1COC1CCC(CC1)C1=CC=CC=C1OCC2=O
null
N,N-dimethyl-N'-{10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.0²,⁷.0¹¹,¹⁶]tricosa-2,4,6-trien-15-yl}ethanediamide
null
null
null
InChI=1S/C18H17ClN2O4/c1-12-10-20-17(21-11-12)25-14-6-4-5-13-9-15(22)18(23,16(13)14)24-8-3-2-7-19/h2,4-7,10-11,23H,3,8-9H2,1H3
AZPBQUSDYQMLHH-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(CC(=O)C3(O)OCCC=CCl)=CC=C2)N=C1
C18H17ClN2O4
null
null
1-[(4-chlorobut-3-en-1-yl)oxy]-1-hydroxy-7-[(5-methylpyrimidin-2-yl)oxy]-2,3-dihydro-1H-inden-2-one
null
null
null
InChI=1S/C27H48N2O5SSi/c1-8-15-33-26(32)29-14-10-11-19(16-29)17-35-21-13-9-12-20(24(21)30)23-22(25(31)28-23)18(2)34-36(6,7)27(3,4)5/h8,18-24,30H,1,9-17H2,2-7H3,(H,28,31)/t18-,19+,20-,21+,22-,23-,24+/m1/s1
AZPBWWFXAXRRPH-UTXIJKNPSA-N
[H][C@@]1(NC(=O)[C@]1([H])[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@]1([H])CCC[C@H](SC[C@H]2CCCN(C2)C(=O)OCC=C)[C@H]1O
C27H48N2O5SSi
[H]C1(NC(=O)C1([H])C(C)O[Si](C)(C)C(C)(C)C)C1([H])CCCC(SCC2CCCN(C2)C(=O)OCC=C)C1O
null
prop-2-en-1-yl (3S)-3-({[(1S,2S,3R)-3-[(2R,3S)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-oxoazetidin-2-yl]-2-hydroxycyclohexyl]sulfanyl}methyl)piperidine-1-carboxylate
null
null
null
InChI=1S/C16H10F4N2O2S/c17-9-1-2-10(14(20)13(9)19)22-15(23)12-8(6-24-16(12)25)7-3-4-21-11(18)5-7/h1-5,8,12H,6H2,(H,22,23)
AZPDDJOOLOJISQ-UHFFFAOYSA-N
FC1=CC(=CC=N1)C1COC(=S)C1C(=O)NC1=C(F)C(F)=C(F)C=C1
C16H10F4N2O2S
null
null
4-(2-fluoropyridin-4-yl)-2-sulfanylidene-N-(2,3,4-trifluorophenyl)oxolane-3-carboxamide
null
null
null
InChI=1S/C14H13ClF8N2O3S/c1-7(8-5-24-9(25-6-8)13(18,19)20)12(15,10(26)28-2)29(27)4-3-11(16,17)14(21,22)23/h5-7H,3-4H2,1-2H3
AZPFYOIHKJRURR-UHFFFAOYSA-N
COC(=O)C(Cl)(C(C)C1=CN=C(N=C1)C(F)(F)F)[S](=O)CCC(F)(F)C(F)(F)F
C14H13ClF8N2O3S
null
null
methyl 2-chloro-2-(3,3,4,4,4-pentafluorobutanesulfinyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
null
null
null
InChI=1S/C18H16ClF6N3O4S/c1-2-33(30,31)14-10(19)4-3-5-11(14)27-6-7-28-12(15(27)29)8-13(26-28)32-9-17(21,22)16(20)18(23,24)25/h3-5,8,16H,2,6-7,9H2,1H3
AZPKBSNUTJMTGE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC=C1Cl)N1CCN2N=C(OCC(F)(F)C(F)C(F)(F)F)C=C2C1=O
C18H16ClF6N3O4S
null
null
5-[3-chloro-2-(ethanesulfonyl)phenyl]-2-(2,2,3,4,4,4-hexafluorobutoxy)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C19H12F3IN6O/c1-29-16(11-5-3-2-4-6-11)27-28-17(29)15-13(7-8-14(23)26-15)30-18-24-9-12(10-25-18)19(20,21)22/h2-10H,1H3
AZPMXXPQETXUQI-UHFFFAOYSA-N
CN1C(=NN=C1C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=CC(I)=N1)C1=CC=CC=C1
C19H12F3IN6O
null
null
2-{[6-iodo-2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C16H10ClF6IN4O/c17-12-9(15(18,19)20)13(25)28-14(27-12)26-11(16(21,22)23)6-4-5-2-1-3-7(24)8(5)10(6)29/h1-3,6,11H,4H2,(H3,25,26,27,28)
AZPNJDYJSLLTTF-UHFFFAOYSA-N
NC1=C(C(Cl)=NC(NC(C2CC3=CC=CC(I)=C3C2=O)C(F)(F)F)=N1)C(F)(F)F
C16H10ClF6IN4O
null
null
2-(1-{[4-amino-6-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2,2,2-trifluoroethyl)-7-iodo-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C33H35N11O/c1-20-28-29(44(41-20)26-13-4-8-21(15-26)30-38-32(34)40-39-30)31(45)43(19-37-28)33-35-16-23(17-36-33)27-14-3-2-7-22(27)18-42(24-9-5-10-24)25-11-6-12-25/h2-4,7-8,13-17,24-25,37H,5-6,9-12,18-19H2,1H3,(H3,34,38,39,40)
AZPRNBKNAKBFBU-UHFFFAOYSA-N
CC1=NN(C2=C1NCN(C2=O)C1=NC=C(C=N1)C1=C(CN(C2CCC2)C2CCC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)N1
C33H35N11O
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(5-{2-[(dicyclobutylamino)methyl]phenyl}pyrimidin-2-yl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C18H16O/c1-2-15-13-14-19-18(15,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-15H,1H2
AZPWVCCNIQSCEY-UHFFFAOYSA-N
C=CC1C=COC1(C2=CC=CC=C2)C3=CC=CC=C3
C18H16O
C=CC1C=COC1(C2=CC=CC=C2)C3=CC=CC=C3
3-ethenyl-2,2-diphenyl-3H-furan
3-ethenyl-2,2-diphenyl-2,3-dihydrofuran
null
null
null
InChI=1S/C28H49NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33-28(31)26-24-19-18-23(22-24)25(26)27(30)29(32)20-4-2/h18-19,23-26,32H,3-17,20-22H2,1-2H3/t23-,24+,25-,26+/m0/s1
AZQBUOOFGWEZRX-KHYWQPMLSA-N
[H][C@]12C[C@]([H])(C=C1)[C@@H]([C@@H]2C(=O)OCCCCCCCCCCCCCCCC)C(=O)N(O)CCC
C28H49NO4
[H]C12CC([H])(C=C1)C(C2C(=O)OCCCCCCCCCCCCCCCC)C(=O)N(O)CCC
null
hexadecyl (1S,2R,3S,4R)-3-[hydroxy(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
null
null
null
InChI=1S/C19H20IN5O2S/c1-12-6-8-13(9-7-12)16-11-28-18(21-16)27-10-14-15(20)4-3-5-17(14)25-19(26)24(2)22-23-25/h3-6,8,11-13H,7,9-10H2,1-2H3
AZQGSCQQAHVXHR-UHFFFAOYSA-N
CC1CCC(C=C1)C1=CSC(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)=N1
C19H20IN5O2S
null
null
1-[3-iodo-2-({[4-(4-methylcyclohex-2-en-1-yl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H42N2O10.HNO3/c1-6-46-36(41)48-28-11-7-20(15-29(28)43-3)8-12-31(39)47-30-16-21-19-38-14-13-24-23-10-9-22(42-2)17-26(23)37-33(24)27(38)18-25(21)32(34(30)44-4)35(40)45-5;2-1(3)4/h7-12,15,17,21,25,27,30,32,34,37H,6,13-14,16,18-19H2,1-5H3;(H,2,3,4)/t21-,25+,27+,30-,32+,34+;/m1./s1
AZQMOWRFOKBEFN-WSYWRHGZSA-N
O[N](=O)=O.[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC(=O)OCC)C=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC(OC)=CC=C31)C2
C36H43N3O13
null
null
methyl (1S,15S,17R,18R,19S,20S)-17-[(3-{4-[(ethoxycarbonyl)oxy]-3-methoxyphenyl}prop-2-enoyl)oxy]-6,18-dimethoxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate; nitric acid
null
null
null
InChI=1S/C18H14O8.C9H19N3O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-9(2,3)12-8(13)7-6-10-4-5-11-7/h1-10,13-14H,(H,19,20)(H,21,22);7,10-11H,4-6H2,1-3H3,(H,12,13)/t13-,14-;/m0./s1
AZQNFGBWZCZQJF-IODNYQNNSA-N
CC(C)(C)NC(=O)C1CNCCN1.OC(=O)[C@@H](OC(=O)C1=CC=CC=C1)[C@H](OC(=O)C1=CC=CC=C1)C(O)=O
C27H33N3O9
null
null
(2S,3S)-2,3-bis(benzoyloxy)butanedioic acid; N-tert-butylpiperazine-2-carboxamide
null
null
null
InChI=1S/C15H11ClN6O/c1-9-3-4-12(23-15-18-6-10(5-17)7-19-15)13(20-9)11-8-22(2)14(16)21-11/h3-4,6-8H,1-2H3
AZQPEYNRZHCNSK-UHFFFAOYSA-N
CN1C=C(N=C1Cl)C1=C(OC2=NC=C(C=N2)C#N)C=CC(C)=N1
C15H11ClN6O
null
null
2-{[2-(2-chloro-1-methyl-1H-imidazol-4-yl)-6-methylpyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C18H10ClF9N6O5S2/c1-2-40(36,37)12-11(31-13-30-3-8(19)5-34(12)13)33-7-10-29-4-9(6-32(10)14(33)35)41(38,39)18(27,28)16(22,23)15(20,21)17(24,25)26/h3-7H,2H2,1H3
AZQPQNGRFPHHJQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(Cl)=CN12)N1C=C2N=CC(=CN2C1=O)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C18H10ClF9N6O5S2
null
null
7-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonyl)-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C32H28ClN3O3/c1-38-28-15-21(18-34)16-29-30(28)31(37)24(19-35-20-26-9-5-6-14-36-26)17-27(22-7-3-2-4-8-22)32(31,39-29)23-10-12-25(33)13-11-23/h2-16,24,27,35,37H,17,19-20H2,1H3/t24-,27+,31-,32+/m1/s1
AZQSBEKXYPPTEJ-MHCRRMNASA-N
COC1=C2C(O[C@]3([C@@H](C[C@H](CNCC4=CC=CC=N4)[C@@]23O)C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC(=C1)C#N
C32H28ClN3O3
null
null
(2R,3R,5S,6R)-6-(4-chlorophenyl)-2-hydroxy-12-methoxy-5-phenyl-3-({[(pyridin-2-yl)methyl]amino}methyl)-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-10-carbonitrile
null
null
null
InChI=1S/C21H22N2O4/c1-5-25-13-20(21(24)26-6-2)27-19-9-16(8-7-14(19)3)18-12-23-11-17(10-22)15(18)4/h7-9,11-13H,5-6H2,1-4H3/b20-13-
AZQSLYOBLXUATK-MOSHPQCFSA-N
CCO\C=C(/OC1=C(C)C=CC(=C1)C1=CN=CC(C#N)=C1C)C(=O)OCC
C21H22N2O4
null
null
ethyl (2Z)-2-[5-(5-cyano-4-methylpyridin-3-yl)-2-methylphenoxy]-3-ethoxyprop-2-enoate
null
null
null
InChI=1S/C22H23ClFN7O2/c1-5-14-20(30(6-2)26-21(14)23)17-10-11-19(13(3)25-17)33-12-15-16(24)8-7-9-18(15)31-22(32)29(4)27-28-31/h7-11H,5-6,12H2,1-4H3
AZQVFNXYLSSNGX-UHFFFAOYSA-N
CCN1N=C(Cl)C(CC)=C1C1=CC=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(C)=N1
C22H23ClFN7O2
null
null
1-[2-({[6-(3-chloro-1,4-diethyl-1H-pyrazol-5-yl)-2-methylpyridin-3-yl]oxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H11N/c1-2-10-5-7-11(8-6-10)4-3-9-12/h3-8H,2H2,1H3/b4-3+
AZQWRDUOAJRCNE-ONEGZZNKSA-N
CCC1=CC=C(C=C1)/C=C/C#N
C11H11N
CCC1=CC=C(C=C1)C=CC#N
(E)-3-(4-ethylphenyl)prop-2-enenitrile
(2E)-3-(4-ethylphenyl)prop-2-enenitrile
{"alternativeParents":["CHEMONTID:0000362","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000037","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000037","substituents":["Styrene","Nitrile","Carbonitrile","Organic nitrogen compound","...
{"us":1}
null
InChI=1S/C29H26F6N2O3/c1-37(16-26(30,31)32)25(12-13-25)23-22(17-5-3-2-4-6-17)28(18-7-9-19(10-8-18)29(33,34)35)27(39,24(23)38)20-11-14-36-15-21(20)40-28/h2-11,14-15,22-24,38-39H,12-13,16H2,1H3/t22-,23-,24-,27+,28+/m1/s1
AZQXYHDSXJGMHA-WSCKULIASA-N
CN(CC(F)(F)F)C1(CC1)[C@H]1[C@@H](O)[C@@]2(O)C3=CC=NC=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F
C29H26F6N2O3
null
null
(2S,3R,4S,5S,6R)-4-{1-[methyl(2,2,2-trifluoroethyl)amino]cyclopropyl}-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C34H50O4/c35-31(38-34-18-24-10-25(19-34)12-26(11-24)20-34)29-5-1-3-27(13-29)28-4-2-6-30(14-28)37-32(36)33-15-21-7-22(16-33)9-23(8-21)17-33/h21-30H,1-20H2
AZQYISJVSSZAJR-UHFFFAOYSA-N
O=C(OC12CC3CC(CC(C3)C1)C2)C1CCCC(C1)C1CCCC(C1)OC(=O)C12CC3CC(CC(C3)C1)C2
C34H50O4
O=C(OC12CC3CC(CC(C3)C1)C2)C1CCCC(C1)C1CCCC(C1)OC(=O)C12CC3CC(CC(C3)C1)C2
null
3'-[(adamantan-1-yloxy)carbonyl]-[1,1'-bi(cyclohexane)]-3-yl adamantane-1-carboxylate
null
null
null
InChI=1S/C20H14F12N4O/c1-33-14(37)12-7-34-15(35-13(12)19(27,28)29)36-3-2-16(8-36,20(30,31)32)9-4-10(17(21,22)23)6-11(5-9)18(24,25)26/h4-7H,2-3,8H2,1H3,(H,33,37)
AZRHDSMCPWSAFB-UHFFFAOYSA-N
CNC(=O)C1=CN=C(N=C1C(F)(F)F)N1CCC(C1)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F
C20H14F12N4O
null
null
2-{3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl}-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
null
null
null
InChI=1S/C18H13Cl2FN6O4/c1-26-18(28)27(25-24-26)12-5-3-4-11(19)10(12)8-30-13-7-6-9(15(21)22-13)16-23-17(29-2)14(20)31-16/h3-7H,8H2,1-2H3
AZRICFSAVNZQGB-UHFFFAOYSA-N
COC1=C(Cl)OC(=N1)C1=CC=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)N=C1F
C18H13Cl2FN6O4
null
null
1-[3-chloro-2-({[5-(5-chloro-4-methoxy-1,3-oxazol-2-yl)-6-fluoropyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H16N2O4/c1-2-20-14(19)11(15)7-8-16-12(17)9-5-3-4-6-10(9)13(16)18/h3-6,11H,2,7-8,15H2,1H3/t11-/m0/s1
AZRITKQLVCDVCH-NSHDSACASA-N
CCOC(=O)[C@H](CCN1C(=O)C2=CC=CC=C2C1=O)N
C14H16N2O4
CCOC(=O)C(CCN1C(=O)C2=CC=CC=C2C1=O)N
ethyl (2S)-2-amino-4-(1,3-dioxoisoindol-2-yl)butanoate
ethyl (2S)-2-amino-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoate
{"alternativeParents":["CHEMONTID:0004749","CHEMONTID:0000127","CHEMONTID:0000324","CHEMONTID:0001658","CHEMONTID:0002448","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000394","intermediateNodes":[...
null
null
InChI=1S/C57H99N15O20/c1-24(2)21-37(69-49(83)32(12)62-50(84)36(18-19-40(74)75)67-47(81)30(10)60-44(78)28(8)64-55(89)42(59)26(5)6)53(87)68-35(17-15-16-20-58)51(85)71-38(22-25(3)4)54(88)72-43(34(14)73)56(90)65-29(9)45(79)61-31(11)48(82)70-39(23-41(76)77)52(86)63-27(7)46(80)66-33(13)57(91)92/h24-39,42-43,73H,15-23,58-59H2...
AZRKDCOCLVPXEO-ILBPMOMKSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
C57H99N15O20
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-4-[(...
null
null
null
InChI=1S/C34H36Cl2N6O5S/c1-34(12-13-34)48(44,45)41-32(43)19-8-11-26-27(14-19)39-33(46-2)31(38-26)42-21-9-10-22(42)16-20(15-21)37-17-23-29(40-47-30(23)18-6-7-18)28-24(35)4-3-5-25(28)36/h3-5,8,11,14,18,20-22,37H,6-7,9-10,12-13,15-17H2,1-2H3,(H,41,43)/t20-,21+,22-
AZRLLZWADCHKPQ-KOUNCHBCSA-N
[H][C@]12CC[C@]([H])(C[C@@H](C1)NCC1=C(ON=C1C1=C(Cl)C=CC=C1Cl)C1CC1)N2C1=NC2=C(C=C(C=C2)C(=O)N[S](=O)(=O)C2(C)CC2)N=C1OC
C34H36Cl2N6O5S
[H]C12CCC([H])(CC(C1)NCC1=C(ON=C1C1=C(Cl)C=CC=C1Cl)C1CC1)N2C1=NC2=C(C=C(C=C2)C(=O)NS(=O)(=O)C2(C)CC2)N=C1OC
null
2-[(1R,3R,5S)-3-({[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl}amino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-[(1-methylcyclopropyl)sulfonyl]quinoxaline-6-carboxamide
null
null
null
InChI=1S/C25H29N3O3/c1-7-8-17-9-10-18-15(4)11-16(5)21(19(18)12-17)22-23(31-25(30)14(2)3)20(13-26)27-28(6)24(22)29/h9-10,12,14-15H,7-8,11H2,1-6H3
AZRNTVXLFHQYSK-UHFFFAOYSA-N
CCCC1=CC=C2C(C)CC(C)=C(C2=C1)C1=C(OC(=O)C(C)C)C(=NN(C)C1=O)C#N
C25H29N3O3
CCCC1=CC=C2C(C)CC(C)=C(C2=C1)C1=C(OC(=O)C(C)C)C(=NN(C)C1=O)C#N
null
3-cyano-5-(2,4-dimethyl-7-propyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C66H105N13O18S2/c1-14-35(8)51(62(92)75-50(34(6)7)66(96)97)76-60(90)47(29-41-20-22-42(83)23-21-41)72-61(91)48(31-98)74-56(86)43(24-25-99-13)70-63(93)52(37(10)80)77-59(89)45(27-33(4)5)71-57(87)46(28-40-18-16-15-17-19-40)73-64(94)53(38(11)81)79-65(95)54(39(12)82)78-58(88)44(26-32(2)3)69-49(84)30-68-55(85)36(9)67/...
AZRUFSCFYFUYLD-AHLMURAFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O
C66H105N13O18S2
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-aminopropanamido]acetamido}-4-methylpentanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanamido]-3-(...
null
null
null
InChI=1S/C17H16F2IN5O7S/c1-8-7-30-14(24-32-8)10-4-3-9(20)5-11(10)33(27,28)25-17(26)23-16-21-12(29-2)6-13(22-16)31-15(18)19/h3-6,8,15H,7H2,1-2H3,(H2,21,22,23,25,26)
AZRUPTLFWPNWDM-UHFFFAOYSA-N
COC1=CC(OC(F)F)=NC(NC(=O)N[S](=O)(=O)C2=C(C=CC(I)=C2)C2=NOC(C)CO2)=N1
C17H16F2IN5O7S
null
null
3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-1-[5-iodo-2-(6-methyl-5,6-dihydro-1,4,2-dioxazin-3-yl)benzenesulfonyl]urea
null
null
null
InChI=1S/C6H12N4.CH2O3/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1(3)4/h1-6H2;(H2,2,3,4)
AZRZVTOBBLYPDE-UHFFFAOYSA-N
OC(O)=O.C1N2CN3CN1CN(C2)C3
C7H14N4O3
null
null
1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decane; carbonic acid
null
null
null
InChI=1S/C27H31NO7/c1-27(2,3)35-24(29)14-15-32-22-16-23(25(30)33-18-20-10-6-4-7-11-20)28(17-22)26(31)34-19-21-12-8-5-9-13-21/h4-15,22-23H,16-19H2,1-3H3/t22-,23-/m0/s1
AZSBHNYIENXUBR-GOTSBHOMSA-N
CC(C)(C)OC(=O)C=CO[C@H]1C[C@H](N(C1)C(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
C27H31NO7
CC(C)(C)OC(=O)C=COC1CC(N(C1)C(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
null
1,2-dibenzyl (2S,4S)-4-{[3-(tert-butoxy)-3-oxoprop-1-en-1-yl]oxy}pyrrolidine-1,2-dicarboxylate
null
null
null
InChI=1S/C19H23NO3/c1-3-19(18(22)23-2)17(21)15-12-8-5-9-13-16(15)20(19)14-10-6-4-7-11-14/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3
AZSDMNFTSFEFMO-UHFFFAOYSA-N
CCC1(N(C2=C(CCCCC2)C1=O)C1=CC=CC=C1)C(=O)OC
C19H23NO3
null
null
methyl 2-ethyl-3-oxo-1-phenyl-1H,2H,3H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrole-2-carboxylate
null
null
null
InChI=1S/C17H12ClF2N3O3/c1-25-17(24)10-3-2-4-13(19)11(10)9-26-16-5-6-23(22-16)14-8-21-15(20)7-12(14)18/h2-8H,9H2,1H3
AZSDNSVKCPIZSS-UHFFFAOYSA-N
COC(=O)C1=C(COC2=NN(C=C2)C2=CN=C(F)C=C2Cl)C(F)=CC=C1
C17H12ClF2N3O3
null
null
methyl 2-({[1-(4-chloro-6-fluoropyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-fluorobenzoate
null
null
null
InChI=1S/C12H16O3/c1-9(13)15-10-4-2-6-12(8-10)7-3-5-11(12)14/h4H,2-3,5-8H2,1H3
AZSFEBARYOZRLE-UHFFFAOYSA-N
CC(=O)OC1=CCCC2(CCCC2=O)C1
C12H16O3
null
null
1-oxospiro[4.5]dec-7-en-7-yl acetate
null
null
null
InChI=1S/C17H30O4/c1-3-5-6-7-12(18)8-9-13-14-10-17(20-4-2)21-16(14)11-15(13)19/h8-9,12-19H,3-7,10-11H2,1-2H3/b9-8+/t12-,13+,14+,15+,16-,17+/m0/s1
AZSINXHPXIAMAV-PODYILFTSA-N
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C[C@H](OCC)O2
C17H30O4
[H]C12CC(O)C(C=CC(O)CCCCC)C1([H])CC(OCC)O2
null
(2R,3aR,4R,5R,6aS)-2-ethoxy-4-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-5-ol
null
null
null
InChI=1S/C24H27NO4/c1-15-10-21(27-13-18-4-5-18)7-6-19(15)14-28-22-8-9-23-20(11-22)12-24(29-23)16(2)25-17(3)26/h6-12,16,18H,4-5,13-14H2,1-3H3,(H,25,26)
AZSJLTFWVMKTEC-UHFFFAOYSA-N
CC1=C(C=CC(=C1)OCC2CC2)COC3=CC4=C(C=C3)OC(=C4)C(C)NC(=O)C
C24H27NO4
CC1=C(C=CC(=C1)OCC2CC2)COC3=CC4=C(C=C3)OC(=C4)C(C)NC(=O)C
N-[1-[5-[[4-(cyclopropylmethoxy)-2-methylphenyl]methoxy]-1-benzofuran-2-yl]ethyl]acetamide
N-[1-(5-{[4-(cyclopropylmethoxy)-2-methylphenyl]methoxy}-1-benzofuran-2-yl)ethyl]acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"ep":1,"us":2}
null
InChI=1S/C19H16O2/c1-13-10-17(19(20)21-2)11-16-9-8-15(12-18(13)16)14-6-4-3-5-7-14/h3-12H,1-2H3
AZSNSIRFCROGBP-UHFFFAOYSA-N
COC(=O)C1=CC2=C(C=C(C=C2)C2=CC=CC=C2)C(C)=C1
C19H16O2
null
null
methyl 4-methyl-6-phenylnaphthalene-2-carboxylate
null
null
null
InChI=1S/C12H10N4S/c1-2-10(8-14-5-1)12-16-15-11(17-12)9-3-6-13-7-4-9/h1-8,12,16H
AZSQBVZAGIIEOR-UHFFFAOYSA-N
N1N=C(SC1C1=CN=CC=C1)C1=CC=NC=C1
C12H10N4S
null
null
3-[5-(pyridin-4-yl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pyridine
null
null
null
InChI=1S/C18H17NO2/c1-19-14(12-13-6-3-4-7-16(13)19)10-11-15-17(20)8-5-9-18(15)21-2/h3-12,20H,1-2H3
AZSQTHSVYRJIRN-UHFFFAOYSA-N
CN1C2=CC=CC=C2C=C1C=CC3=C(C=CC=C3OC)O
C18H17NO2
CN1C2=CC=CC=C2C=C1C=CC3=C(C=CC=C3OC)O
3-methoxy-2-[2-(1-methylindol-2-yl)ethenyl]phenol
3-methoxy-2-[2-(1-methyl-1H-indol-2-yl)ethenyl]phenol
null
null
null
InChI=1S/C25H20N10OS2/c1-34-10-9-27-23(34)16-7-5-15(6-8-16)11-19(36)21-22(37-20(29-21)13-35-14-28-32-33-35)17-3-2-4-18(12-17)24-30-31-25(26)38-24/h2-10,12,14H,11,13H2,1H3,(H2,26,31)
AZSREOFVRDPDDQ-UHFFFAOYSA-N
CN1C=CN=C1C1=CC=C(CC(=O)C2=C(SC(CN3C=NN=N3)=N2)C2=CC(=CC=C2)C2=NN=C(N)S2)C=C1
C25H20N10OS2
null
null
1-{5-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-2-[(1H-1,2,3,4-tetrazol-1-yl)methyl]-1,3-thiazol-4-yl}-2-[4-(1-methyl-1H-imidazol-2-yl)phenyl]ethan-1-one
null
null
null
InChI=1S/C26H23F2N5O5/c1-3-35-23-12-17(13-29)37-24(23)16-9-10-21(18(11-16)15-7-8-15)36-14-19-20(33-26(34)32(2)30-31-33)5-4-6-22(19)38-25(27)28/h4-6,9-12,15,25H,3,7-8,14H2,1-2H3
AZSVDVYNIWLVRD-UHFFFAOYSA-N
CCOC1=C(OC(=C1)C#N)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1
C26H23F2N5O5
null
null
5-(3-cyclopropyl-4-{[2-(difluoromethoxy)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)-4-ethoxyfuran-2-carbonitrile
null
null
null
InChI=1S/C59H48N2/c1-58(2,3)45-34-36-50(37-35-45)60(51-38-40-52(41-39-51)61-56-28-15-13-26-54(56)55-27-14-16-29-57(55)61)53-25-17-18-44(42-53)43-30-32-49(33-31-43)59(46-19-7-4-8-20-46,47-21-9-5-10-22-47)48-23-11-6-12-24-48/h4-42H,1-3H3
AZSVMBGFWAXZAY-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N(C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC(=C1)C1=CC=C(C=C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C59H48N2
CC(C)(C)C1=CC=C(C=C1)N(C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC(=C1)C1=CC=C(C=C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
N-(4-tert-butylphenyl)-N-[4-(9H-carbazol-9-yl)phenyl]-4'-(triphenylmethyl)-[1,1'-biphenyl]-3-amine
null
null
null
InChI=1S/C35H48N4O3Si2/c1-25(2)30-22-27(40)14-16-28(30)26-13-15-29-33(21-26)39(24-42-18-20-44(6,7)8)37-34(29)35-36-31-11-9-10-12-32(31)38(35)23-41-17-19-43(3,4)5/h9-16,21-22,25,40H,17-20,23-24H2,1-8H3
AZSWFZJZKGEQAC-UHFFFAOYSA-N
CC(C)C1=C(C=CC(O)=C1)C1=CC=C2C(=C1)N(COCC[Si](C)(C)C)N=C2C1=NC2=CC=CC=C2N1COCC[Si](C)(C)C
C35H48N4O3Si2
null
null
3-(propan-2-yl)-4-(1-{[2-(trimethylsilyl)ethoxy]methyl}-3-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazol-2-yl)-1H-indazol-6-yl)phenol
null
null
null
InChI=1S/C12H15NO3/c1-9(13-16-8-12-7-15-12)10-3-5-11(14-2)6-4-10/h3-6,12H,7-8H2,1-2H3
AZTFVXCKZPWOHW-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(C)=NOCC1CO1
C12H15NO3
null
null
[1-(4-methoxyphenyl)ethylidene][(oxiran-2-yl)methoxy]amine
null
null
null
InChI=1S/C20H38O2Si/c1-10-18-16(3)11-12-19(22-18)17(4)13-15(2)14-21-23(8,9)20(5,6)7/h11,13,15,18-19H,10,12,14H2,1-9H3/b17-13+/t15-,18-,19-/m1/s1
AZTHJTSHFAWNEU-YPCBMEGRSA-N
CC[C@H]1O[C@H](CC=C1C)C(\C)=C\[C@@H](C)CO[Si](C)(C)C(C)(C)C
C20H38O2Si
null
null
tert-butyl({[(2R,3E)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-en-1-yl]oxy})dimethylsilane
null
null
null
InChI=1S/C20H11F10O5P/c1-4-35-36(30,18-14(28)11(25)9(23)12(26)15(18)29)16-5(7(21)8(22)10(24)13(16)27)6(19(31)33-2)17(36)20(32)34-3/h4H2,1-3H3
AZTMUJWVXPGGOZ-UHFFFAOYSA-N
CCO[P]1(F)(C(C(=O)OC)=C(C(=O)OC)C2=C(F)C(F)=C(F)C(F)=C12)C1=C(F)C(F)=C(F)C(F)=C1F
C20H11F10O5P
null
null
2,3-dimethyl 1-ethoxy-1,4,5,6,7-pentafluoro-1-(2,3,4,5,6-pentafluorophenyl)-1H-1λ⁵-phosphindole-2,3-dicarboxylate
null
null
null
InChI=1S/C16H15N3O2/c1-12-11-16(13-5-3-2-4-6-13)18(17-12)14-7-9-15(10-8-14)19(20)21/h2-10,16H,11H2,1H3
AZTNKGFJYVATPK-UHFFFAOYSA-N
CC1=NN(C(C1)C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]
C16H15N3O2
CC1=NN(C(C1)C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]
5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
3-methyl-1-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0000088","CHEMONTID:0003295","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C92H58N4/c1-93-81-39-19-11-31-67(81)87(55-43-47-57(48-44-55)95-83-41-21-9-29-65(83)71-51-79-69(53-85(71)95)63-27-7-17-37-77(63)91(79)73-33-13-3-23-59(73)60-24-4-14-34-74(60)91)89(93)90-88(68-32-12-20-40-82(68)94(90)2)56-45-49-58(50-46-56)96-84-42-22-10-30-66(84)72-52-80-70(54-86(72)96)64-28-8-18-38-78(64)92(80...
AZTOISXNWKSVJT-UHFFFAOYSA-N
CN1C2=CC=CC=C2C(=C1C1=C(C2=CC=CC=C2N1C)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C=C1C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C1=C2)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C=C1C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C1=C2
C92H58N4
null
null
5'-{4-[1,1'-dimethyl-3'-(4-{5'H-spiro[fluorene-9,11'-indeno[1,2-b]carbazol]-5'-yl}phenyl)-1H,1'H-[2,2'-biindol]-3-yl]phenyl}-5'H-spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
null
null
null
InChI=1S/C76H116N18O26/c1-8-38(4)59(89-64(107)46(18-12-13-27-77)82-55(102)33-80-71(114)60(39(5)97)90-68(111)50(35-95)86-63(106)45(78)25-26-54(79)101)74(117)85-48(31-43-21-23-44(100)24-22-43)66(109)83-47(30-42-16-10-9-11-17-42)65(108)84-49(32-57(104)105)67(110)88-58(37(2)3)73(116)91-61(40(6)98)72(115)81-34-56(103)93-28-...
AZTSZJATECICNP-TWSRGTDJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C76H116N18O26
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]acetamido}hexanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-3-{[(1S)-1-{[(1S,2R)-1-({2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-carboxy-2...
null
null
null
InChI=1S/C25H25ClN2O3/c1-14-12-22(29-3)19(26)13-18(14)17-6-5-7-20-23(17)27-25(30-4)28(20)24(16-9-10-16)21-11-8-15(2)31-21/h5-8,11-13,16,24H,9-10H2,1-4H3
AZTWKKJNHQLMMP-UHFFFAOYSA-N
COC1=NC2=C(C=CC=C2N1C(C1CC1)C1=CC=C(C)O1)C1=C(C)C=C(OC)C(Cl)=C1
C25H25ClN2O3
null
null
4-(5-chloro-4-methoxy-2-methylphenyl)-1-[cyclopropyl(5-methylfuran-2-yl)methyl]-2-methoxy-1H-1,3-benzodiazole
null
null
null
InChI=1S/C15H15NO5/c17-7-6-11-14(16-12(18)8-13(16)21-11)15(19)20-9-10-4-2-1-3-5-10/h1-6,13-14,17H,7-9H2/t13-,14-/m1/s1
AZUFHGGGPUUXKI-ZIAGYGMSSA-N
C1[C@@H]2N(C1=O)[C@H](C(=CCO)O2)C(=O)OCC3=CC=CC=C3
C15H15NO5
C1C2N(C1=O)C(C(=CCO)O2)C(=O)OCC3=CC=CC=C3
benzyl (2R,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
benzyl (2R,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
null
null
null
InChI=1S/C13H19N7O4/c14-19-13-17-10(16-5-1-2-5)7-11(18-13)20(4-15-7)12-9(23)8(22)6(3-21)24-12/h4-6,8-9,12,21-23H,1-3,14H2,(H2,16,17,18,19)/t6-,8+,9+,12-/m1/s1
AZUGBQSWBHGBGT-NNXMZFEESA-N
C1CC1NC2=C3C(=NC(=N2)NN)N(C=N3)[C@H]4[C@H]([C@H]([C@H](O4)CO)O)O
C13H19N7O4
C1CC1NC2=C3C(=NC(=N2)NN)N(C=N3)C4C(C(C(O4)CO)O)O
(2R,3S,4R,5R)-2-[6-(cyclopropylamino)-2-hydrazinylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3S,4R,5R)-2-[6-(cyclopropylamino)-2-hydrazinylidene-3,9-dihydro-2H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
null
{"ca":2,"ep":1,"jp":3,"us":3,"wo":1}
null
InChI=1S/C13H10Cl2N2O/c1-16-7-8-3-2-4-17(8)12-6-11(15)10(14)5-9(12)13(16)18/h2-6H,7H2,1H3
AZUGNSHTCUXSMI-UHFFFAOYSA-N
CN1CC2=CC=CN2C2=CC(Cl)=C(Cl)C=C2C1=O
C13H10Cl2N2O
null
null
12,13-dichloro-8-methyl-2,8-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-9-one
null
null
null
InChI=1S/C27H34N6/c1-16(2)24-22-15-21(6-7-23(22)29-25(24)20-8-11-28-18(5)14-20)27-30-26(31-32-27)19-9-12-33(13-10-19)17(3)4/h6-8,11,14-17,19,29H,9-10,12-13H2,1-5H3,(H,30,31,32)
AZUIFNBUDBBVMR-UHFFFAOYSA-N
CC1=NC=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C4=NNC(=N4)C5CCN(CC5)C(C)C)C(C)C
C27H34N6
CC1=NC=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C4=NNC(=N4)C5CCN(CC5)C(C)C)C(C)C
2-(2-methylpyridin-4-yl)-3-propan-2-yl-5-[5-(1-propan-2-ylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl]-1H-indole
2-(2-methylpyridin-4-yl)-3-(propan-2-yl)-5-{5-[1-(propan-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}-1H-indole
null
null
null
InChI=1S/C24H21F6N5O2S/c1-34(23(36)15-8-19-18(9-17(15)25)33-22(31)20-10-32-12-35(19)20)21-11-37-24(5-2-6-24)16-7-13(3-4-14(16)21)38(26,27,28,29)30/h3-4,7-10,12,21H,2,5-6,11H2,1H3,(H2,31,33)/t21-/m1/s1/i1D3,21D
AZULEJGBCBOTDK-SFGDYYNASA-N
[2H]C([2H])([2H])N(C(=O)C1=C(F)C=C2N=C(N)C3=CN=CN3C2=C1)[C@]1([2H])COC2(CCC2)C2=CC(=CC=C12)[S](F)(F)(F)(F)F
C24H21F6N5O2S
[2H]C([2H])([2H])N(C(=O)C1=C(F)C=C2N=C(N)C3=CN=CN3C2=C1)C1([2H])COC2(CCC2)C2=CC(=CC=C12)S(F)(F)(F)(F)F
null
4-amino-7-fluoro-N-(²H₃)methyl-N-[(4S)-7-(pentafluoro-λ⁶-sulfanyl)-3,4-dihydro(4-²H)spiro[2-benzopyran-1,1'-cyclobutan]-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide
null
null
null
InChI=1S/C24H23Cl2N3S/c1-4-16(2)5-6-18-7-9-22(23(25)11-18)21(10-8-20-14-29-24(26)30-20)17(3)19-12-27-15-28-13-19/h7,9-17H,4,8H2,1-3H3
AZUMZIFYFPUKQT-UHFFFAOYSA-N
CCC(C)C#CC1=CC(Cl)=C(C=C1)C(=CCC1=CN=C(Cl)S1)C(C)C1=CN=CN=C1
C24H23Cl2N3S
null
null
5-[5-(2-chloro-1,3-thiazol-5-yl)-3-[2-chloro-4-(3-methylpent-1-yn-1-yl)phenyl]pent-3-en-2-yl]pyrimidine
null
null
null
InChI=1S/C8H7ClN2O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,5H2,(H,10,12)
AZURFBCEYQYATI-UHFFFAOYSA-N
C1=CC(=CC=C1NC(=O)CCl)[N+](=O)[O-]
C8H7ClN2O3
C1=CC(=CC=C1NC(=O)CCl)[N+](=O)[O-]
2-chloro-N-(4-nitrophenyl)acetamide
2-chloro-N-(4-nitrophenyl)acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0004612","CHEMONTID:0003282","CHEMONTID:0004527","CHEMONTID:0001663","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"substituents...
{"de":2,"no":1,"fi":4,"jp":8,"wo":9,"cn":6,"ep":14,"gb":4,"ca":4,"us":32}
null
InChI=1S/C18H17N3O/c1-22-16-10-8-14(9-11-16)17(7-4-12-19)21-18-6-3-2-5-15(18)13-20-21/h2-3,5-6,8-11,13,17H,4,7H2,1H3
AZUSOXAUSSEQPR-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(CCC#N)N1N=CC2=CC=CC=C12
C18H17N3O
null
null
4-(1H-indazol-1-yl)-4-(4-methoxyphenyl)butanenitrile
null
null
null
InChI=1S/C16H14BrClN6O2/c1-8-11(6-13(25)26)14(12-5-2-9(17)7-19-12)24(21-8)16-20-15(18)22-23(16)10-3-4-10/h2,5,7,10H,3-4,6H2,1H3,(H,25,26)
AZUVWNNCQQAZGP-UHFFFAOYSA-N
CC1=NN(C2=NC(Cl)=NN2C2CC2)C(=C1CC(O)=O)C1=CC=C(Br)C=N1
C16H14BrClN6O2
null
null
2-[5-(5-bromopyridin-2-yl)-1-(3-chloro-1-cyclopropyl-1H-1,2,4-triazol-5-yl)-3-methyl-1H-pyrazol-4-yl]acetic acid
null
null
null
InChI=1S/C17H10BrF5N4O2/c18-13-4-11(8-26-27-13)28-14-9(5-17(21,22)23)2-1-3-12(14)29-16-24-6-10(7-25-16)15(19)20/h1-4,6-8,15H,5H2
AZUXXZQSACFIJH-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(OC3=CN=NC(Br)=C3)C(CC(F)(F)F)=CC=C2)N=C1
C17H10BrF5N4O2
null
null
2-{2-[(6-bromopyridazin-4-yl)oxy]-3-(2,2,2-trifluoroethyl)phenoxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C23H45N11O6/c1-12(2)10-16(21(39)40)34-18(36)13(3)32-17(35)11-31-20(38)15(7-5-9-30-23(27)28)33-19(37)14(24)6-4-8-29-22(25)26/h12-16H,4-11,24H2,1-3H3,(H,31,38)(H,32,35)(H,33,37)(H,34,36)(H,39,40)(H4,25,26,29)(H4,27,28,30)/t13-,14-,15-,16-/m0/s1
AZVCRYFXFJAWJB-VGWMRTNUSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O
C23H45N11O6
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]acetamido}propanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C26H22N2/c1-25(2)18-12-11-16-23(26(3,4)19-9-7-13-27-24(16)19)21(18)17-14-28-20-10-6-5-8-15(20)22(17)25/h5-14H,1-4H3/i1D3,2D3,3D3,4D3
AZVHMXCZLOLWQH-MGKWXGLJSA-N
[2H]C([2H])([2H])C1(C2=CC=CN=C2C2=C1C1=C(C=C2)C(C2=C3C=CC=CC3=NC=C12)(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
C26H22N2
null
null
3,3,14,14-tetra(²H₃)methyl-8,22-diazahexacyclo[11.11.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁴.0¹⁶,²¹]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
null
null
null
InChI=1S/C29H24ClN3O6S/c1-18(2)33-28(36)23(24(25(30)31-33)39-29(37)20-13-8-5-9-14-20)27(35)32(26(34)19-11-6-4-7-12-19)21-15-10-16-22(17-21)40(3)38/h4-18H,1-3H3
AZVIGEUEBPBUMH-UHFFFAOYSA-N
CC(C)N1N=C(Cl)C(OC(=O)C2=CC=CC=C2)=C(C(=O)N(C(=O)C2=CC=CC=C2)C2=CC(=CC=C2)[S](C)=O)C1=O
C29H24ClN3O6S
CC(C)N1N=C(Cl)C(OC(=O)C2=CC=CC=C2)=C(C(=O)N(C(=O)C2=CC=CC=C2)C2=CC(=CC=C2)S(C)=O)C1=O
null
3-chloro-5-{[N-(3-methanesulfinylphenyl)-1-phenylformamido]carbonyl}-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl benzoate
null
null
null
InChI=1S/C18H22O5/c1-12(2)14(10-19)16(21)18-17(15(20)8-9-22-18)23-11-13-6-4-3-5-7-13/h3-9,12,14,16,19,21H,10-11H2,1-2H3
AZVJAYQRRKJIEZ-UHFFFAOYSA-N
CC(C)C(CO)C(C1=C(C(=O)C=CO1)OCC2=CC=CC=C2)O
C18H22O5
CC(C)C(CO)C(C1=C(C(=O)C=CO1)OCC2=CC=CC=C2)O
2-[1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-3-phenylmethoxypyran-4-one
3-(benzyloxy)-2-[1,3-dihydroxy-2-(propan-2-yl)propyl]-4H-pyran-4-one
null
null
null
InChI=1S/C11H15N2O7P/c1-18-11(8-12-14,21(17,19-2)20-3)9-4-6-10(7-5-9)13(15)16/h4-8,14H,1-3H3/b12-8+
AZVLAMIPJVKZFU-XYOKQWHBSA-N
COC(/C=N/O)(C1=CC=C(C=C1)[N+](=O)[O-])P(=O)(OC)OC
C11H15N2O7P
COC(C=NO)(C1=CC=C(C=C1)[N+](=O)[O-])P(=O)(OC)OC
(NE)-N-[2-dimethoxyphosphoryl-2-methoxy-2-(4-nitrophenyl)ethylidene]hydroxylamine
dimethyl [(2E)-2-(hydroxyimino)-1-methoxy-1-(4-nitrophenyl)ethyl]phosphonate
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0004612","CHEMONTID:0004482","CHEMONTID:0001169","CHEMONTID:0003078","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000400","CHEMONTID:0000323","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000036","...
null
null
InChI=1S/C19H13ClF9NOS/c1-32(31)13-8-30-7-10(20)14(13)16(3-2-4-16)15-11(21)5-9(6-12(15)22)17(23,18(24,25)26)19(27,28)29/h5-8H,2-4H2,1H3
AZVMBGNTBBJJAW-UHFFFAOYSA-N
C[S](=O)C1=CN=CC(Cl)=C1C1(CCC1)C1=C(F)C=C(C=C1F)C(F)(C(F)(F)F)C(F)(F)F
C19H13ClF9NOS
CS(=O)C1=CN=CC(Cl)=C1C1(CCC1)C1=C(F)C=C(C=C1F)C(F)(C(F)(F)F)C(F)(F)F
null
3-chloro-4-{1-[2,6-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl}-5-methanesulfinylpyridine
null
null
null
InChI=1S/C20H15N3O4/c1-2-26-19(24)17-12-18(20(25)27-16-6-4-3-5-7-16)23(22-17)15-10-8-14(13-21)9-11-15/h3-12H,2H2,1H3
AZVWKILHDIKKPK-UHFFFAOYSA-N
CCOC(=O)C1=NN(C(=C1)C(=O)OC1=CC=CC=C1)C1=CC=C(C=C1)C#N
C20H15N3O4
null
null
3-ethyl 5-phenyl 1-(4-cyanophenyl)-1H-pyrazole-3,5-dicarboxylate
null
null
null
InChI=1S/C20H22FN5O2.CH2O2/c21-16-4-1-5-17(28)18(16)19-14-6-7-22-11-15(14)20(25-24-19)23-13-3-2-8-26(12-13)9-10-27;2-1-3/h1,4-7,11,13,27-28H,2-3,8-10,12H2,(H,23,25);1H,(H,2,3)/t13-;/m1./s1
AZVZHYOTCXJNOU-BTQNPOSSSA-N
C1C[C@H](CN(C1)CCO)NC2=NN=C(C3=C2C=NC=C3)C4=C(C=CC=C4F)O.C(=O)O
C21H24FN5O4
C1CC(CN(C1)CCO)NC2=NN=C(C3=C2C=NC=C3)C4=C(C=CC=C4F)O.C(=O)O
3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol;formic acid
3-fluoro-2-(4-{[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino}pyrido[3,4-d]pyridazin-1-yl)phenol; formic acid
null
null
null
InChI=1S/C23H16Cl2F6N4O3/c1-3-11-5-4-6-17(35-21(36)34(2)32-33-35)13(11)10-37-19-8-15(24)12(7-14(19)22(26,27)28)18-9-16(25)20(38-18)23(29,30)31/h4-9H,3,10H2,1-2H3
AZWGJLJIBBLWJS-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=CC(Cl)=C(O2)C(F)(F)F)C(Cl)=C1)C(F)(F)F
C23H16Cl2F6N4O3
null
null
1-[2-({5-chloro-4-[4-chloro-5-(trifluoromethyl)furan-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/4C5H7O2.2C4H9O.O.2Ti/c4*1-4(6)3-5(2)7;2*1-2-3-4-5;;;/h4*3H,1-2H3;2*2-4H2,1H3;;;/q6*-1;-2;2*+4
AZWHZPJJGNMBJJ-UHFFFAOYSA-N
CCCC[O-][Ti+4]123([O--][Ti+4]456([O-]CCCC)[O]=C(C)[CH-]C(C)=[O]4)[O]=C(C)[CH-]C(C)=[O]1.CC([CH-]C(C)=[O]2)=[O]3.CC([CH-]C(C)=[O]5)=[O]6 |c:18,26,32,40,t:13,21,34,42,(9.08,.77,;7.75,,;6.42,.77,;5.09,,;3.76,.77,;3.76,3.84,;3.76,6.91,;11.25,9.64,;12.84,7.01,;14.17,7.77,;15.51,7.03,;16.84,7.8,;18.18,7.05,;11.28,7.77,;9.67,...
C28H46O11Ti2
CCCC[O-][Ti+4]123([O--][Ti+4]456([O-]CCCC)[O]=C(C)[CH-]C(C)=[O]4)[O]=C(C)[CH-]C(C)=[O]1.CC([CH-]C(C)=[O]2)=[O]3.CC([CH-]C(C)=[O]5)=[O]6
null
O-butyl-6-{[6-(butyloxido)-2,4,8,10-tetramethyl-1λ³,5λ³,7λ³,11λ³-tetraoxa-6-titanaspiro[5.5]undeca-1,4,7,10-tetraene-6,6,6,6-tetrakis(ylium)-3,9-diid-6-yl]oxidanediuidyl}-2,4,8,10-tetramethyl-1λ³,5λ³,7λ³,11λ³-tetraoxa-6-titanaspiro[5.5]undeca-1,4,7,10-tetraene-6,6,6,6-tetrakis(ylium)-3,9-diid-6-olate
null
null
null
InChI=1S/C19H20N2O2.C4H4O4/c1-22-15-4-5-17-16(11-15)18(13-6-9-20-10-7-13)19-14(12-23-17)3-2-8-21-19;5-3(6)1-2-4(7)8/h2-5,8,11,20H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
AZWJOJASXUCLDY-WLHGVMLRSA-N
OC(=O)\C=C\C(O)=O.COC1=CC=C2OCC3=CC=CN=C3C(=C3CCNCC3)C2=C1
C23H24N2O6
null
null
(2E)-but-2-enedioic acid; 14-methoxy-2-(piperidin-4-ylidene)-10-oxa-4-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene
null
null
null
InChI=1S/C21H14BrF3N4O2/c1-10-4-2-3-5-12(10)18-17-13(19(30)29-18)6-11(22)7-14(17)28-20(31)15-8-26-9-16(27-15)21(23,24)25/h2-9,18H,1H3,(H,28,31)(H,29,30)
AZWLYNPNKUMYBA-UHFFFAOYSA-N
CC1=CC=CC=C1C2C3=C(C=C(C=C3NC(=O)C4=CN=CC(=N4)C(F)(F)F)Br)C(=O)N2
C21H14BrF3N4O2
CC1=CC=CC=C1C2C3=C(C=C(C=C3NC(=O)C4=CN=CC(=N4)C(F)(F)F)Br)C(=O)N2
N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C24H24ClF2N3O3/c1-24(33)6-8-30(9-7-24)23(32)21(10-14-3-5-17(26)13-18(14)27)29-22(31)20-11-15-2-4-16(25)12-19(15)28-20/h2-5,11-13,21,28,33H,6-10H2,1H3,(H,29,31)/t21-/m0/s1
AZWNJGPJJZNAEX-NRFANRHFSA-N
CC1(O)CCN(CC1)C(=O)[C@H](CC1=C(F)C=C(F)C=C1)NC(=O)C1=CC2=CC=C(Cl)C=C2N1
C24H24ClF2N3O3
null
null
6-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
null
null
null
InChI=1S/C22H26N4O2/c1-14(2)19-10-15(3)6-9-20(19)26-13-24-21(25-26)17-8-7-16(4)18(11-17)12-23-22(27)28-5/h6-11,13-14H,12H2,1-5H3,(H,23,27)
AZWODOCGZQRFNN-UHFFFAOYSA-N
COC(=O)NCC1=C(C)C=CC(=C1)C1=NN(C=N1)C1=C(C=C(C)C=C1)C(C)C
C22H26N4O2
null
null
methyl N-[(2-methyl-5-{1-[4-methyl-2-(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-yl}phenyl)methyl]carbamate
null
null
null
InChI=1S/C104H175N35O44S8/c1-36(114-65(151)22-106-63(149)20-108-81(159)38(3)121-98(176)73(48(13)142)132-62(148)19-105)79(157)111-26-69(155)133-71(46(11)140)96(174)113-27-70(156)134-74(49(14)143)99(177)123-45(10)88(166)136-76(51(16)145)101(179)129-60(34-190)95(173)139-78(53(18)147)103(181)130-59(33-189)94(172)137-72(47(...
AZWPQIMGXRKPAZ-MEDZHKLUSA-N
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N...
C104H175N35O44S8
null
null
null
null
null
null
InChI=1S/C22H21ClN6O2/c1-27-19(10-11-24-27)15-8-9-21(18(23)12-15)31-13-17-16(14-6-7-14)4-3-5-20(17)29-22(30)28(2)25-26-29/h3-5,8-12,14H,6-7,13H2,1-2H3
AZWQLKMCGVZGNL-UHFFFAOYSA-N
CN1N=CC=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
C22H21ClN6O2
null
null
1-(2-{[2-chloro-4-(1-methyl-1H-pyrazol-5-yl)phenoxy]methyl}-3-cyclopropylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H24ClF3N2O2/c1-13(2)10-12-27-18-15(8-9-16(29-3)17(18)22)26-19(28)20(27,21(23,24)25)11-4-5-14-6-7-14/h4,8-11,14H,5-7,12H2,1-3H3,(H,26,28)/b11-4+
AZWQVYKMICWENY-NYYWCZLTSA-N
COC1=CC=C2NC(=O)C(\C=C\CC3CC3)(N(CC=C(C)C)C2=C1Cl)C(F)(F)F
C21H24ClF3N2O2
null
null
5-chloro-3-[(1E)-3-cyclopropylprop-1-en-1-yl]-6-methoxy-4-(3-methylbut-2-en-1-yl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
null
null
null
InChI=1S/C29H29FN8O3/c1-35(2)6-7-37-15-17(13-33-37)16-4-5-18-24(10-16)41-29-26(18)38(8-9-40-29)28(39)19-11-20-23(12-22(19)30)34-27(31)21-14-32-36(3)25(20)21/h4-5,10-15,26,29H,6-9H2,1-3H3,(H2,31,34)/t26-,29+/m0/s1
AZWUYKGUJANYTG-LITSAYRRSA-N
[H][C@@]12OC3=CC(=CC=C3[C@]1([H])N(CCO2)C(=O)C1=C(F)C=C2N=C(N)C3=C(N(C)N=C3)C2=C1)C1=CN(CCN(C)C)N=C1
C29H29FN8O3
[H]C12OC3=CC(=CC=C3C1([H])N(CCO2)C(=O)C1=C(F)C=C2N=C(N)C3=C(N(C)N=C3)C2=C1)C1=CN(CCN(C)C)N=C1
null
8-[(2S,7R)-11-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-4-yl}-6,8-dioxa-3-azatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-triene-3-carbonyl]-7-fluoro-1-methyl-1H-pyrazolo[4,3-c]quinolin-4-amine
null
null
null
InChI=1S/C13H14Cl2F3N3/c1-2-19-12(7-3-4-7)21-20-11-9(14)5-8(6-10(11)15)13(16,17)18/h5-7,20H,2-4H2,1H3,(H,19,21)
AZWXKZJOVPRUQP-UHFFFAOYSA-N
CCNC(=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C1CC1
C13H14Cl2F3N3
null
null
N'-{[2,6-dichloro-4-(trifluoromethyl)phenyl]amino}-N-ethylcyclopropanecarboximidamide
null
null
null
InChI=1S/C18H22F2N2O2/c19-13-7-11(8-14(20)9-13)10-22-18(24)16-15(5-6-21-17(16)23)12-3-1-2-4-12/h7-9,12,15-16H,1-6,10H2,(H,21,23)(H,22,24)
AZWZTROSJRSYET-UHFFFAOYSA-N
FC1=CC(CNC(=O)C2C(CCNC2=O)C2CCCC2)=CC(F)=C1
C18H22F2N2O2
null
null
4-cyclopentyl-N-[(3,5-difluorophenyl)methyl]-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C23H23ClN4O4/c1-4-6-15-11-12-31-22(15)16-9-10-20(21(13-16)30-3)32-14-17-18(24)7-5-8-19(17)28-23(29)27(2)25-26-28/h5,7-13H,4,6,14H2,1-3H3
AZXBMOFRFVKJQC-UHFFFAOYSA-N
CCCC1=C(OC=C1)C1=CC(OC)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C23H23ClN4O4
null
null
1-(3-chloro-2-{[2-methoxy-4-(3-propylfuran-2-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C35H41BrN2O7/c1-5-22(3)38(25-7-10-29(36)21(2)16-25)32(40)20-37-19-28(23-6-11-30-24(17-23)12-14-44-30)33(35(41)42)34(37)27-9-8-26(43-4)18-31(27)45-15-13-39/h6-11,16-18,22,28,33-34,39H,5,12-15,19-20H2,1-4H3,(H,41,42)/t22?,28-,33-,34+/m1/s1
AZXFAYOLPAVHTN-JSLRRGAYSA-N
CCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=C(OCCO)C=C(OC)C=C1)C(O)=O)C1=CC=C2OCCC2=C1)C1=CC(C)=C(Br)C=C1
C35H41BrN2O7
null
null
(2R,3R,4S)-1-{[(4-bromo-3-methylphenyl)(butan-2-yl)carbamoyl]methyl}-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C20H18ClFN2O4/c1-2-19(25)28-10-9-15(20-17(21)7-4-8-18(20)22)16(12-23)13-5-3-6-14(11-13)24(26)27/h3-8,11,15-16H,2,9-10H2,1H3/t15-,16+/m0/s1
AZXGYHPGCPOWGF-JKSUJKDBSA-N
CCC(=O)OCC[C@@H]([C@H](C#N)C1=CC(=CC=C1)[N](=O)=O)C1=C(Cl)C=CC=C1F
C20H18ClFN2O4
null
null
(3S,4S)-3-(2-chloro-6-fluorophenyl)-4-cyano-4-(3-nitrophenyl)butyl propanoate
null
null
null
InChI=1S/C19H17NO5S2/c21-17(22)3-1-2-10-26-14-7-4-12(5-8-14)15-9-6-13(25-15)11-16-18(23)20-19(24)27-16/h4-9,11H,1-3,10H2,(H,21,22)(H,20,23,24)
AZXJRTCTBKQLEQ-UHFFFAOYSA-N
OC(=O)CCCCSC1=CC=C(C=C1)C1=CC=C(O1)C=C1SC(=O)NC1=O
C19H17NO5S2
null
null
5-[(4-{5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}phenyl)sulfanyl]pentanoic acid
null
null
null
InChI=1S/C15H13NO3S/c1-20(17,18)19-11-12-6-8-13(9-7-12)15-5-3-2-4-14(15)10-16/h2-9H,11H2,1H3
AZXJXVNBVLVIQF-UHFFFAOYSA-N
C[S](=O)(=O)OCC1=CC=C(C=C1)C1=C(C=CC=C1)C#N
C15H13NO3S
CS(=O)(=O)OCC1=CC=C(C=C1)C2=CC=CC=C2C#N
[4-(2-cyanophenyl)phenyl]methyl methanesulfonate
{2'-cyano-[1,1'-biphenyl]-4-yl}methyl methanesulfonate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001530","CHEMONTID:0004435","CHEMONTID:0001178","CHEMONTID:0001157","CHEMONTID:0002095","CHEMONTID:0000362","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Biphenylcarbonitrile","Benzonitrile","Sulfonic acid ester","Organosulfonic a...
{"jp":1,"ep":2,"us":8}
null
InChI=1S/C24H25IN4O4S/c1-14(2)33-20-8-6-7-19(29-24(30)28(4)26-27-29)17(20)12-32-21-10-9-16(11-22(21)31-5)18-13-34-23(25)15(18)3/h6-11,13-14H,12H2,1-5H3
AZXLXKHCJPJWHC-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=CC(=C1)C1=CSC(I)=C1C
C24H25IN4O4S
null
null
1-(2-{[4-(5-iodo-4-methylthiophen-3-yl)-2-methoxyphenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H17F3O4S/c1-3-4-9-5-6-10(20-9)8-21(18)11(12(17)19-2)7-13(14,15)16/h1,9-11H,4-8H2,2H3
AZXOMOSNMBNDAC-UHFFFAOYSA-N
COC(=O)C(CC(F)(F)F)[S](=O)CC1CCC(CC#C)O1
C13H17F3O4S
null
null
methyl 4,4,4-trifluoro-2-{[5-(prop-2-yn-1-yl)oxolan-2-yl]methanesulfinyl}butanoate
null
null
null
InChI=1S/C25H41NO/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)18-20-26-19-7-6-17-25(26)27/h11,13,15,18H,6-10,12,14,16-17,19-20H2,1-5H3/b22-13+,23-15+,24-18+
AZXQGUBARWMYAD-UEMCGOGJSA-N
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1CCCCC1=O)/C)/C)/C)C
C25H41NO
CC(=CCCC(=CCCC(=CCCC(=CCN1CCCCC1=O)C)C)C)C
1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperidin-2-one
1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]piperidin-2-one
{"alternativeParents":["CHEMONTID:0001581","CHEMONTID:0000164","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic...
{"jp":1,"us":2}
null
InChI=1S/C18H33NO2Si/c1-8-9-10-11-14-19(22(5,6)7)17(20)15-12-13-16(21-15)18(2,3)4/h12-13H,8-11,14H2,1-7H3
AZXRSFUBXUALQU-UHFFFAOYSA-N
CCCCCCN(C(=O)C1=CC=C(O1)C(C)(C)C)[Si](C)(C)C
C18H33NO2Si
null
null
5-tert-butyl-N-hexyl-N-(trimethylsilyl)furan-2-carboxamide
null
null
null
InChI=1S/C14H10BrClOS/c15-12-3-1-2-11(10-12)8-9-18(17)14-6-4-13(16)5-7-14/h1-10H/b9-8+
AZXSBQXLLWFYLQ-CMDGGOBGSA-N
ClC1=CC=C(C=C1)[S](=O)\C=C\C1=CC(Br)=CC=C1
C14H10BrClOS
null
null
1-[(E)-2-(3-bromophenyl)ethenesulfinyl]-4-chlorobenzene
null
null
null
InChI=1S/C27H22ClF2N7O2S2/c1-40-12-19-33-16-9-13(11-31)21(20(22(16)41-19)26(39)35-27(6-7-27)14-4-5-14)34-25(38)18-10-17(23(29)30)36-37(18)24-15(28)3-2-8-32-24/h2-3,8-10,14,23H,4-7,12H2,1H3,(H,34,38)(H,35,39)
AZXTXMPMSJGHSM-UHFFFAOYSA-N
CSCC1=NC2=CC(C#N)=C(NC(=O)C3=CC(=NN3C3=C(Cl)C=CC=N3)C(F)F)C(C(=O)NC3(CC3)C3CC3)=C2S1
C27H22ClF2N7O2S2
CSCC1=NC2=CC(C#N)=C(NC(=O)C3=CC(=NN3C3=C(Cl)C=CC=N3)C(F)F)C(C(=O)NC3(CC3)C3CC3)=C2S1
null
N-{[1,1'-bi(cyclopropane)]-1-yl}-6-[1-(3-chloropyridin-2-yl)-3-(difluoromethyl)-1H-pyrazole-5-amido]-5-cyano-2-[(methylsulfanyl)methyl]-1,3-benzothiazole-7-carboxamide
null
null
null
InChI=1S/C18H21N3O.HI/c1-20-13-9-15(10-14-20)19-17-8-4-3-7-16(17)18(22)21-11-5-2-6-12-21;/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3;1H
AZXUPBYAJIRVSK-UHFFFAOYSA-N
[I-].C[N+]1=CC=C(NC2=C(C=CC=C2)C(=O)N2CCCCC2)C=C1
C18H22IN3O
null
null
1-methyl-4-{[2-(piperidine-1-carbonyl)phenyl]amino}pyridin-1-ium iodide
null
null
null
InChI=1S/C28H24N6O4/c1-38-22-9-10-24(23(16-22)28(29)37)34-25(15-20(31-34)17-32-13-11-30-18-32)26(35)14-19-5-7-21(8-6-19)33-12-3-2-4-27(33)36/h2-13,15-16,18H,14,17H2,1H3,(H2,29,37)
AZXURMJTBURHJO-UHFFFAOYSA-N
COC1=CC(C(N)=O)=C(C=C1)N1N=C(CN2C=CN=C2)C=C1C(=O)CC1=CC=C(C=C1)N1C=CC=CC1=O
C28H24N6O4
COC1=CC(C(N)=O)=C(C=C1)N1N=C(CN2C=CN=C2)C=C1C(=O)CC1=CC=C(C=C1)N1C=CC=CC1=O
null
2-{3-[(1H-imidazol-1-yl)methyl]-5-{2-[4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]acetyl}-1H-pyrazol-1-yl}-5-methoxybenzamide
null
null
null
InChI=1S/C18H16BrN3O5/c1-4-26-18(24)27-15-14(17(23)22(2)21-16(15)19)11-5-6-13(25-3)10-7-8-20-9-12(10)11/h5-9H,4H2,1-3H3
AZXVKALZFOOQSK-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1Br)C1=CC=C(OC)C2=C1C=NC=C2
C18H16BrN3O5
null
null
3-bromo-5-(5-methoxyisoquinolin-8-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C13H7Br2NS2/c14-8(10-5-6-12(15)17-10)7-13-16-9-3-1-2-4-11(9)18-13/h1-7H/b8-7-
AZXVZOKZNVZDCF-FPLPWBNLSA-N
Br\C(=C/C1=NC2=CC=CC=C2S1)C1=CC=C(Br)S1
C13H7Br2NS2
C1=CC=C2C(=C1)N=C(S2)C=C(C3=CC=C(S3)Br)Br
2-[(Z)-2-bromo-2-(5-bromothiophen-2-yl)ethenyl]-1,3-benzothiazole
2-[(Z)-2-bromo-2-(5-bromothiophen-2-yl)ethenyl]-1,3-benzothiazole
null
null
null
InChI=1S/C49H63NO7SSi2/c1-49(2,3)60(42-29-19-11-20-30-42,43-31-21-12-22-32-43)56-38-44-46(53-35-39-23-13-8-14-24-39)47(54-36-40-25-15-9-16-26-40)45(50(4)58(51,52)33-34-59(5,6)7)48(57-44)55-37-41-27-17-10-18-28-41/h8-32,44-48H,33-38H2,1-7H3/t44-,45-,46-,47-,48-/m1/s1
AZXXCGUISLNDMD-GIIJXBCNSA-N
CN([C@H]1[C@H](OCC2=CC=CC=C2)O[C@H](CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)[C@@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1)[S](=O)(=O)CC[Si](C)(C)C
C49H63NO7SSi2
null
null
N-methyl-2-(trimethylsilyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(benzyloxy)-6-{[(tert-butyldiphenylsilyl)oxy]methyl}oxan-3-yl]ethane-1-sulfonamide
null
null
null
InChI=1S/C22H14ClN3/c1-3-15-7-6-8-16(12-15)21-18-9-4-5-10-19(18)25-22(26-21)20-13-17(23)11-14(2)24-20/h1,4-13H,2H3
AZXZKFCNIKMTMF-UHFFFAOYSA-N
CC1=NC(=CC(Cl)=C1)C1=NC2=C(C=CC=C2)C(=N1)C1=CC(=CC=C1)C#C
C22H14ClN3
null
null
2-(4-chloro-6-methylpyridin-2-yl)-4-(3-ethynylphenyl)quinazoline
null
null
null