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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C18H13Cl3NO4PS/c19-11-1-2-16-14(8-11)15(9-28-16)17(27(24,25)26)18(23)22-4-3-10-5-12(20)7-13(21)6-10/h1-9,17H,(H,22,23)(H2,24,25,26)/b4-3+
AAWWTPVQFZNTEM-ONEGZZNKSA-N
C1=CC2=C(C=C1Cl)C(=CS2)C(C(=O)N/C=C/C3=CC(=CC(=C3)Cl)Cl)P(=O)(O)O
C18H13Cl3NO4PS
C1=CC2=C(C=C1Cl)C(=CS2)C(C(=O)NC=CC3=CC(=CC(=C3)Cl)Cl)P(=O)(O)O
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dichlorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid
[(5-chloro-1-benzothiophen-3-yl)({[(E)-2-(3,5-dichlorophenyl)ethenyl]carbamoyl})methyl]phosphonic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0002564","CHEMONTID:0001030","CHEMONTID:0000097","CHEMONTID:0001302","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"jp":1,"wo":1,"ca":1,"us":6}
null
InChI=1S/C20H16F3N7O3S/c1-25-34(32,33)16-2-3-17(29-7-5-13(24)10-29)28-19(16)30-11-27-15(9-18(30)31)14-8-12(4-6-26-14)20(21,22)23/h2-11,25H,24H2,1H3
AAWYVHMCCBJFAR-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C(C=C1)N1C=CC(N)=C1)N1C=NC(=CC1=O)C1=CC(=CC=N1)C(F)(F)F
C20H16F3N7O3S
null
null
6-(3-amino-1H-pyrrol-1-yl)-N-methyl-2-{6-oxo-4-[4-(trifluoromethyl)pyridin-2-yl]-1,6-dihydropyrimidin-1-yl}pyridine-3-sulfonamide
null
null
null
InChI=1S/C10H16O3Si/c1-12-8-5-9(13-2)7-10(6-8)14(3,4)11/h5-7,11H,1-4H3
AAWZQXUTBWLQKP-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1)[Si](C)(C)O
C10H16O3Si
COC1=CC(=CC(OC)=C1)[Si](C)(C)O
null
(3,5-dimethoxyphenyl)dimethylsilanol
null
null
null
InChI=1S/C36H47N5O7S/c1-5-24-20-36(24,34(45)40-49(46,47)26-14-15-26)39-31(43)28-19-25-21-41(28)33(44)30(35(2,3)4)38-29(42)11-9-7-6-8-10-22-12-13-23-16-17-37-32(48-25)27(23)18-22/h5,12-13,16-18,24-26,28,30H,1,6-11,14-15,19-21H2,2-4H3,(H,38,42)(H,39,43)(H,40,45)/t24-,25-,28+,30-,36-/m1/s1
AAXADGXEEUOXAQ-AGCMKAOZSA-N
[H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)CCCCCCC1=CC3=C(O2)N=CC=C3C=C1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)N[S](=O)(=O)C1CC1
C36H47N5O7S
[H]C12CC(N(C1)C(=O)C(NC(=O)CCCCCCC1=CC3=C(O2)N=CC=C3C=C1)C(C)(C)C)C(=O)NC1(CC1C=C)C(=O)NS(=O)(=O)C1CC1
null
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7,10-dioxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.1³,⁶.0²⁰,²⁴]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide
{"intermediateNodes":["CHEMONTID:0000348"],"alternativeParents":["CHEMONTID:0000064","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0002566","CHEMONTID:0002256","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0002524","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0000270","CHEMONTID:0004...
{"us":2}
null
InChI=1S/C28H38FNOS2/c1-7-10-26(16-22(8-2)9-3)33-28(30-24-12-11-20(4)21(5)15-24)13-14-32-27-18-23(29)17-25(19-27)31-6/h11-15,17-19,22,26H,7-10,16H2,1-6H3/b14-13+,30-28?
AAXALXIPNFNEDU-XLTUPFEQSA-N
CCCC(CC(CC)CC)SC(\C=C\SC1=CC(OC)=CC(F)=C1)=NC1=CC(C)=C(C)C=C1
C28H38FNOS2
null
null
(2E)-N-(3,4-dimethylphenyl)-1-[(6-ethyloctan-4-yl)sulfanyl]-3-[(3-fluoro-5-methoxyphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C28H35F4NOS2/c1-5-6-10-22(12-11-19(2)3)36-26(33-20-8-7-9-21(17-20)34-4)15-16-35-23-13-14-24(27(29)30)25(18-23)28(31)32/h7-9,13-19,22,27-28H,5-6,10-12H2,1-4H3/b16-15+,33-26?
AAXDMBRLBSFEQG-WNEJBKNISA-N
CCCCC(CCC(C)C)SC(\C=C\SC1=CC(C(F)F)=C(C=C1)C(F)F)=NC1=CC(OC)=CC=C1
C28H35F4NOS2
null
null
(2E)-3-{[3,4-bis(difluoromethyl)phenyl]sulfanyl}-N-(3-methoxyphenyl)-1-[(2-methylnonan-5-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C26H20BrClF3N3O3/c1-3-36-25(35)20-13-32-34(24(20)26(29,30)31)23-6-4-5-21(33-23)19-12-18(28)9-10-22(19)37-14-16-7-8-17(27)11-15(16)2/h4-13H,3,14H2,1-2H3
AAXGLTPRIBHZQE-UHFFFAOYSA-N
CCOC(=O)C1=C(N(N=C1)C1=CC=CC(=N1)C1=C(OCC2=C(C)C=C(Br)C=C2)C=CC(Cl)=C1)C(F)(F)F
C26H20BrClF3N3O3
null
null
ethyl 1-(6-{2-[(4-bromo-2-methylphenyl)methoxy]-5-chlorophenyl}pyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
null
null
null
InChI=1S/C23H24N6O3S/c1-5-7-16-8-6-9-21(29-23(31)28(4)26-27-29)17(16)12-32-22-25-20(13-33-22)19-11-14(2)10-18(24-19)15(3)30/h6,8-11,13H,5,7,12H2,1-4H3
AAXJRYNEANEECH-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=CC(C)=CC(=N1)C(C)=O
C23H24N6O3S
null
null
1-[2-({[4-(6-acetyl-4-methylpyridin-2-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C59H36N4S/c1-3-13-37(14-4-1)41-17-9-19-43(33-41)50-36-51(44-20-10-18-42(34-44)38-15-5-2-6-16-38)62-59(61-50)40-29-27-39(28-30-40)58-47-22-11-24-52-56(47)57-49(60-58)23-12-25-53(57)63(52)45-31-32-55-48(35-45)46-21-7-8-26-54(46)64-55/h1-36H
AAXNSTWELSANQJ-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC(=CC=C12)N1C2=CC=CC3=NC(C4=CC=C(C=C4)C4=NC(=CC(=N4)C4=CC(=CC=C4)C4=CC=CC=C4)C4=CC(=CC=C4)C4=CC=CC=C4)=C4C=CC=C1C4=C23
C59H36N4S
null
null
7-{4-[4,6-bis({[1,1'-biphenyl]-3-yl})pyrimidin-2-yl]phenyl}-15-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-6,15-diazatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaene
null
null
null
InChI=1S/C25H18BrF2N3O3S/c26-18-6-7-20(23(27)11-18)21(22(14-30)17-10-16(13-29)25(28)31-15-17)12-24(32)34-8-9-35(33)19-4-2-1-3-5-19/h1-7,10-11,15,21-22H,8-9,12H2/t21-,22+,35?/m1/s1
AAXOUHFBRISXSS-WERKRILFSA-N
FC1=C(C=CC(Br)=C1)[C@@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)[C@@H](C#N)C1=CN=C(F)C(=C1)C#N
C25H18BrF2N3O3S
null
null
2-(benzenesulfinyl)ethyl (3S,4R)-3-(4-bromo-2-fluorophenyl)-4-cyano-4-(5-cyano-6-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C24H20F4N4O6/c1-3-38-21(35)23-11-13-10-15(25)6-9-17(13)18(23)30-32(12-31(23)19(33)20(34)37-2)22(36)29-16-7-4-14(5-8-16)24(26,27)28/h4-10H,3,11-12H2,1-2H3,(H,29,36)
AAXQIARSFAVYLH-UHFFFAOYSA-N
CCOC(=O)C12CC3=CC(F)=CC=C3C1=NN(CN2C(=O)C(=O)OC)C(=O)NC1=CC=C(C=C1)C(F)(F)F
C24H20F4N4O6
null
null
ethyl 7-fluoro-4-(2-methoxy-2-oxoacetyl)-2-{[4-(trifluoromethyl)phenyl]carbamoyl}-2H,3H,4H,4aH,5H-indeno[2,1-e][1,2,4]triazine-4a-carboxylate
null
null
null
InChI=1S/C46H76N18O15/c1-22(2)34(49)45(78)53-17-31(67)58-28(18-64-21-56-36-37(50)54-20-55-39(36)64)43(76)61-27(15-33(70)71)42(75)62-29(19-65)44(77)60-25(10-6-8-14-48)40(73)52-16-30(66)57-26(11-12-32(68)69)41(74)63-35(23(3)4)46(79)59-24(38(51)72)9-5-7-13-47/h20-29,34-35,65H,5-19,47-49H2,1-4H3,(H2,51,72)(H,52,73)(H,53,78...
AAXRANKRDRLMLP-ONRDYSDSSA-N
CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CN1C=NC2=C(N)N=CN=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
C46H76N18O15
null
null
(4S)-4-{[(1S)-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-3-methylbutanamido]acetamido}-3-(6-amino-9H-purin-9-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]hexanamido]acetamido}butanoic acid
null
null
null
InChI=1S/C15H32O2Si/c1-9-18(10-2,11-3)13-12-15(7,8)17-16-14(4,5)6/h12-13H,9-11H2,1-8H3
AAXRNEXIZZSWRE-UHFFFAOYSA-N
CC[Si](CC)(CC)C=CC(C)(C)OOC(C)(C)C
C15H32O2Si
null
null
3-(tert-butylperoxy)-3-methyl-1-(triethylsilyl)but-1-ene
null
null
null
InChI=1S/C23H25Br2N5O5S/c1-29(16(20(33)28-35)12-30-18(31)2-3-19(30)32)21(34)23(5-6-23)17-11-27-22(36-17)26-7-4-13-8-14(24)10-15(25)9-13/h8-11,16,35H,2-7,12H2,1H3,(H,26,27)(H,28,33)/t16-/m1/s1
AAXRRTJRORONMQ-MRXNPFEDSA-N
CN([C@H](CN1C(=O)CCC1=O)C(=O)NO)C(=O)C1(CC1)C1=CN=C(NCCC2=CC(Br)=CC(Br)=C2)S1
C23H25Br2N5O5S
null
null
(2R)-2-{1-[1-(2-{[2-(3,5-dibromophenyl)ethyl]amino}-1,3-thiazol-5-yl)cyclopropyl]-N-methylformamido}-3-(2,5-dioxopyrrolidin-1-yl)-N-hydroxypropanamide
null
null
null
InChI=1S/C27H27F4N7O/c1-25(2)14-32-11-16-10-17(6-7-19(16)25)34-24-33-12-18-22(36-24)38(37(23(18)39)15-27(29,30)31)21-5-3-4-20(35-21)26(13-28)8-9-26/h3-7,10,12,32H,8-9,11,13-15H2,1-2H3,(H,33,34,36)
AAXUCICCGQSAOH-UHFFFAOYSA-N
CC1(CNCC2=C1C=CC(=C2)NC3=NC=C4C(=N3)N(N(C4=O)CC(F)(F)F)C5=CC=CC(=N5)C6(CC6)CF)C
C27H27F4N7O
CC1(CNCC2=C1C=CC(=C2)NC3=NC=C4C(=N3)N(N(C4=O)CC(F)(F)F)C5=CC=CC(=N5)C6(CC6)CF)C
6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[1-(fluoromethyl)cyclopropyl]pyridin-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
6-[(4,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1-{6-[1-(fluoromethyl)cyclopropyl]pyridin-2-yl}-2-(2,2,2-trifluoroethyl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one
null
null
null
InChI=1S/C11H21O4P/c1-4-10-8-7-9-11(10)15-16(12,13-5-2)14-6-3/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11-/m1/s1
AAXWBMGVZAISQF-DUJBIPCPSA-N
CCO[P](=O)(OCC)O[C@@H]1CC=C[C@H]1CC
C11H21O4P
CCOP(=O)(OCC)OC1CC=CC1CC
diethyl [(1R,2R)-2-ethylcyclopent-3-en-1-yl] phosphate
diethyl (1R,2R)-2-ethylcyclopent-3-en-1-yl phosphate
{"alternativeParents":["CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003460","intermediateNodes":["CHEMONTID:0003457"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0000408","substituents":["Trialkyl phosphate","Or...
null
null
InChI=1S/C18H13ClF4N2O/c1-8-6-14(26-10(8)3)15-9(2)24-25-17(19)16(15)12-5-4-11(7-13(12)20)18(21,22)23/h4-7H,1-3H3
AAXZEDIGADUTQX-UHFFFAOYSA-N
CC1=C(C)C=C(O1)C1=C(C)N=NC(Cl)=C1C1=C(F)C=C(C=C1)C(F)(F)F
C18H13ClF4N2O
null
null
3-chloro-5-(4,5-dimethylfuran-2-yl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methylpyridazine
null
null
null
InChI=1S/C19H18F6N2O/c1-2-7-26-17(28)15-5-3-4-6-16(15)27-11-12-8-13(18(20,21)22)10-14(9-12)19(23,24)25/h3-6,8-10,27H,2,7,11H2,1H3,(H,26,28)
AAYDWTIDTUWEBR-UHFFFAOYSA-N
CCCNC(=O)C1=C(NCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=CC=C1
C19H18F6N2O
null
null
2-({[3,5-bis(trifluoromethyl)phenyl]methyl}amino)-N-propylbenzamide
null
null
null
InChI=1S/C24H27ClF2N2O6/c1-7-29-21(30)17(18(20(28-29)32-6)34-23(31)33-12(2)3)16-15-10-14(25)9-8-13(15)11-24(4,5)19(16)35-22(26)27/h8-10,12,22H,7,11H2,1-6H3
AAYHOPZDXFYZFX-UHFFFAOYSA-N
CCN1N=C(OC)C(OC(=O)OC(C)C)=C(C1=O)C1=C(OC(F)F)C(C)(C)CC2=CC=C(Cl)C=C12
C24H27ClF2N2O6
null
null
5-[7-chloro-2-(difluoromethoxy)-3,3-dimethyl-3,4-dihydronaphthalen-1-yl]-1-ethyl-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C22H20ClF2N7O6/c1-4-36-17-7-5-6-15(31-22(33)29(3)27-28-31)13(17)11-37-18-8-12(2)16(9-14(18)23)30-19(38-20(24)25)10-26-21(30)32(34)35/h5-10,20H,4,11H2,1-3H3
AAYHSTVDVBMNPR-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(C)=C(C=C1Cl)N1C(OC(F)F)=CN=C1[N](=O)=O
C22H20ClF2N7O6
null
null
1-[2-({2-chloro-4-[5-(difluoromethoxy)-2-nitro-1H-imidazol-1-yl]-5-methylphenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H51NO3/c1-17(2)8-7-9-18(3)22-12-13-23-21-11-10-20-16-25(33-19(4)31)26(32)27(30)29(20,6)24(21)14-15-28(22,23)5/h17-18,20-27,32H,7-16,30H2,1-6H3/t18-,20?,21+,22-,23+,24+,25-,26-,27+,28-,29+/m1/s1
AAYJJSKGRCZCAE-NOFJQUPJSA-N
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3([C@H]([C@@H]([C@@H](C4)OC(=O)C)O)N)C)C
C29H51NO3
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(C(C(C(C4)OC(=O)C)O)N)C)C
[(1R,2S,3R,8S,9S,10S,13R,14S,17R)-1-amino-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
(1R,3aS,3bS,7R,8S,9R,9aS,9bS,11aR)-9-amino-8-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl acetate
null
{"us":1}
null
InChI=1S/C36H44N2O6/c1-6-7-8-9-25(4)38(28-17-23(2)16-24(3)18-28)33(39)21-37-20-30(27-12-15-31-32(19-27)44-22-43-31)34(36(40)41)35(37)26-10-13-29(42-5)14-11-26/h10-19,25,30,34-35H,6-9,20-22H2,1-5H3,(H,40,41)/t25?,30-,34+,35-/m1/s1
AAYJLQDXEQMPBC-AZURURCFSA-N
CCCCCC(C)N(C(=O)CN1C[C@@H]([C@@H]([C@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=CC=C2OCOC2=C1)C1=CC(C)=CC(C)=C1
C36H44N2O6
null
null
(2S,3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(3,5-dimethylphenyl)(heptan-2-yl)carbamoyl]methyl}-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C11H18O/c1-3-4-5-6-7-10-8-11(12)9(10)2/h10H,2-8H2,1H3
AAYRKJPZVJSCPD-UHFFFAOYSA-N
CCCCCCC1CC(=O)C1=C
C11H18O
CCCCCCC1CC(=O)C1=C
3-hexyl-2-methylidenecyclobutan-1-one
3-hexyl-2-methylidenecyclobutan-1-one
{"alternativeParents":["CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003487","intermediateNodes":["CHEMONTID:0000118"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001831","substituents":["Cyclic ketone","Organic oxide","Hydrocarbon...
null
null
InChI=1S/C22H20FN7O2/c1-13-15(21-20(14-6-7-14)24-10-11-25-21)8-9-19(26-13)32-12-16-17(23)4-3-5-18(16)30-22(31)29(2)27-28-30/h3-5,8-11,14H,6-7,12H2,1-2H3
AAYTUFZEWVIBCF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C)=C(C=C2)C2=NC=CN=C2C2CC2)C(F)=CC=C1
C22H20FN7O2
null
null
1-[2-({[5-(3-cyclopropylpyrazin-2-yl)-6-methylpyridin-2-yl]oxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H13BrClF3N2O2/c1-16(2,14(25)13-7-12(19)11(18)8-23-13)24-15(26)9-5-3-4-6-10(9)17(20,21)22/h3-8H,1-2H3,(H,24,26)
AAYYRSSPOOOWLL-UHFFFAOYSA-N
CC(C)(NC(=O)C1=C(C=CC=C1)C(F)(F)F)C(=O)C1=CC(Cl)=C(Br)C=N1
C17H13BrClF3N2O2
null
null
N-[1-(5-bromo-4-chloropyridin-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C30H20Cl2F3N5O7/c1-16-19(9-6-12-36-16)13-24(42)46-28(17(2)41)47-29(43)37-26-21(11-10-18-7-4-3-5-8-18)27(40(44)45)38-39(26)25-22(31)14-20(15-23(25)32)30(33,34)35/h3-9,12,14-15,28H,13H2,1-2H3,(H,37,43)
AAZBWJXWOWTFEA-UHFFFAOYSA-N
CC(=O)C(OC(=O)CC1=C(C)N=CC=C1)OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)[N](=O)=O
C30H20Cl2F3N5O7
null
null
1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-nitro-4-(2-phenylethynyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxopropyl 2-(2-methylpyridin-3-yl)acetate
null
null
null
InChI=1S/C18H18N8O/c1-25-10-11(9-20-25)15-23-16-12-5-2-3-6-13(12)21-18(26(16)24-15)22-14-7-4-8-19-17(14)27/h2-3,5-6,9-10,14H,4,7-8H2,1H3,(H,19,27)(H,21,22)
AAZCRCWULJRFKD-UHFFFAOYSA-N
CN1C=C(C=N1)C2=NN3C(=N2)C4=CC=CC=C4N=C3NC5CCCNC5=O
C18H18N8O
CN1C=C(C=N1)C2=NN3C(=N2)C4=CC=CC=C4N=C3NC5CCCNC5=O
3-[[2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]piperidin-2-one
3-{[2-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino}piperidin-2-one
null
null
null
InChI=1S/C17H12F4N4O2/c1-27-13-9-15(23-11-6-7-22-14(8-11)17(19,20)21)24-25(16(13)26)12-4-2-10(18)3-5-12/h2-9H,1H3,(H,22,23,24)
AAZGASWFIXFXBM-UHFFFAOYSA-N
COC1=CC(NC2=CC=NC(=C2)C(F)(F)F)=NN(C2=CC=C(F)C=C2)C1=O
C17H12F4N4O2
null
null
2-(4-fluorophenyl)-4-methoxy-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C41H43N3O2/c1-27-15-19-30(20-16-27)38(45)37-33-25-31(40(3,4)5)21-24-35(33)42-44(32-22-17-28(2)18-23-32)41(37)34-13-9-10-14-36(34)43(39(41)46)26-29-11-7-6-8-12-29/h6-20,22-23,31,33,37H,21,24-26H2,1-5H3/t31?,33-,37+,41-/m0/s1
AAZGFKXVYSGEFQ-QGLGOHNGSA-N
[H][C@]12CC(CCC1=NN(C1=CC=C(C)C=C1)[C@@]1([C@H]2C(=O)C2=CC=C(C)C=C2)C(=O)N(CC2=CC=CC=C2)C2=CC=CC=C12)C(C)(C)C
C41H43N3O2
null
null
(3R,4S,4aR)-1'-benzyl-6-tert-butyl-4-(4-methylbenzoyl)-2-(4-methylphenyl)-1',2',4,4a,5,6,7,8-octahydro-2H-spiro[cinnoline-3,3'-indol]-2'-one
null
null
null
InChI=1S/C22H24N2/c1-3-5-17-7-11-19(12-8-17)21-22(24-16-15-23-21)20-13-9-18(6-4-2)10-14-20/h7-16H,3-6H2,1-2H3
AAZJZXXNBVNWQH-UHFFFAOYSA-N
CCCC1=CC=C(C=C1)C1=NC=CN=C1C1=CC=C(CCC)C=C1
C22H24N2
null
null
2,3-bis(4-propylphenyl)pyrazine
null
null
null
InChI=1S/C20H22ClF3N4O3/c1-12(16-7-6-13(21)10-26-16)28(27(5)18(30)31-19(2,3)4)17(29)14-11-25-9-8-15(14)20(22,23)24/h6-12H,1-5H3
AAZLQRLHPGWVHL-UHFFFAOYSA-N
CC(N(N(C)C(=O)OC(C)(C)C)C(=O)C1=CN=CC=C1C(F)(F)F)C1=CC=C(Cl)C=N1
C20H22ClF3N4O3
null
null
N'-[(tert-butoxy)carbonyl]-N-[1-(5-chloropyridin-2-yl)ethyl]-N'-methyl-4-(trifluoromethyl)pyridine-3-carbohydrazide
null
null
null
InChI=1S/C23H22N2O6S/c1-14-19(22(26)30-3)21(16-8-7-9-17(12-16)25(28)29)20(15(2)24-14)23(27)31-13-32-18-10-5-4-6-11-18/h4-12,21,24H,13H2,1-3H3
AAZNAEDBTLPDGI-UHFFFAOYSA-N
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N](=O)=O)C(=O)OCSC1=CC=CC=C1
C23H22N2O6S
CC1=C(C(C(=C(N1)C)C(=O)OCSC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
3-O-methyl 5-O-(phenylsulfanylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
3-methyl 5-(phenylsulfanyl)methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
null
{"ep":2}
null
InChI=1S/C21H14ClF3N6O2/c1-26-19(32)18-10-13(6-7-27-18)33-12-3-5-16-17(9-12)30-31-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,32)(H,28,29,31)
AAZNFFGKNMJEIB-UHFFFAOYSA-N
CNC(=O)C1=CC(OC2=CC3=C(C=C2)N=C(NC2=CC(=C(Cl)C=C2)C(F)(F)F)N=N3)=CC=N1
C21H14ClF3N6O2
CNC(=O)C1=NC=CC(=C1)OC2=CC3=C(C=C2)N=C(N=N3)NC4=CC(=C(C=C4)Cl)C(F)(F)F
4-[[3-[4-chloro-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
4-[(3-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1,2,4-benzotriazin-7-yl)oxy]-N-methylpyridine-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0001326","CHEMONTID:0004817","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0001693","CHEMONTID:0001099","CHEMONTID:0004107","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:000...
{"us":1}
null
InChI=1S/C24H25Cl2F3N4O3/c1-5-15-6-7-16(8-20(15)33(14(2)34)31-21(35)12-32(3)4)22-30-13-23(36-22,24(27,28)29)17-9-18(25)11-19(26)10-17/h6-11H,5,12-13H2,1-4H3,(H,31,35)
AAZQKJKVXGVIEH-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=NCC(O1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)N(NC(=O)CN(C)C)C(C)=O
C24H25Cl2F3N4O3
null
null
N-{5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-ethylphenyl}-N'-[2-(dimethylamino)acetyl]acetohydrazide
null
null
null
InChI=1S/C20H22ClFN2O2/c1-5-14-15(16-17(25)18(21)23-24(6-2)19(16)26)13-9-12(22)8-7-11(13)10-20(14,3)4/h7-9,25H,5-6,10H2,1-4H3
AAZRCRVAMBJWGN-UHFFFAOYSA-N
CCN1N=C(Cl)C(O)=C(C1=O)C1=C(CC)C(C)(C)CC2=CC=C(F)C=C12
C20H22ClFN2O2
null
null
6-chloro-2-ethyl-4-(2-ethyl-7-fluoro-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-5-hydroxy-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C23H31N/c1-6-17(4)19-8-7-9-21(13-19)23(10-11-23)22-18(5)14-24-15-20(22)12-16(2)3/h7-9,13-17H,6,10-12H2,1-5H3
AAZRUCQKTQSICZ-UHFFFAOYSA-N
CCC(C)C1=CC=CC(=C1)C1(CC1)C1=C(C)C=NC=C1CC(C)C
C23H31N
null
null
4-{1-[3-(butan-2-yl)phenyl]cyclopropyl}-3-methyl-5-(2-methylpropyl)pyridine
null
null
null
InChI=1S/C20H25NO3S/c1-13-9-15(11-16-18(22)21-19(23)25-16)10-14(2)17(13)24-12-20(3)7-5-4-6-8-20/h9-11H,4-8,12H2,1-3H3,(H,21,22,23)/b16-11-
AAZVYGATPIGNFQ-WJDWOHSUSA-N
CC1=CC(\C=C2/SC(=O)NC2=O)=CC(C)=C1OCC1(C)CCCCC1
C20H25NO3S
CC1=CC(C=C2SC(=O)NC2=O)=CC(C)=C1OCC1(C)CCCCC1
(5Z)-5-[[3,5-dimethyl-4-[(1-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
(5Z)-5-({3,5-dimethyl-4-[(1-methylcyclohexyl)methoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004209","CHEMONTID:0004742","CHEMONTID:0000228","CHEMONTID:0000128","CHEMONTID:0003033","CHEMONTID:0001368","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Phenoxy compound","Phenol ether","M-...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C33H48N4O5/c1-21(2)30(39)41-15-14-36(5)31(40)42-32(3)12-10-24-23(16-32)6-7-26-25(24)11-13-33(4)27(26)8-9-28(33)29(38)20-37-19-22(17-34)18-35-37/h18-19,21,23-28H,6-16,20H2,1-5H3/t23-,24+,25-,26-,27+,28-,32-,33+/m1/s1
AAZXTGASCFHSFI-MGRDPEGESA-N
CC(C)C(=O)OCCN(C)C(=O)O[C@@]1(CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CN5C=C(C=N5)C#N)C)C
C33H48N4O5
CC(C)C(=O)OCCN(C)C(=O)OC1(CCC2C(C1)CCC3C2CCC4(C3CCC4C(=O)CN5C=C(C=N5)C#N)C)C
2-[[(3R,5R,8R,9R,10S,13S,14S,17S)-17-[2-(4-cyanopyrazol-1-yl)acetyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl 2-methylpropanoate
2-[({[(1S,3aS,3bR,5aR,7R,9aS,9bR,11aS)-1-[2-(4-cyano-1H-pyrazol-1-yl)acetyl]-7,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}carbonyl)(methyl)amino]ethyl 2-methylpropanoate
null
null
null
InChI=1S/C23H24ClNO4Se/c1-4-15-16(10(2)23(30-15)13-8-12(24)5-6-25-13)18-20(26)17-14-7-11(9-28-3)22(29-14)19(17)21(18)27/h5-6,8,11,14,17,19,22,27H,4,7,9H2,1-3H3
ABADFPRBSNYEPJ-UHFFFAOYSA-N
CCC1=C(C(C)=C([Se]1)C1=CC(Cl)=CC=N1)C1=C(O)C2C3OC(CC3COC)C2C1=O
C23H24ClNO4Se
CCC1=C(C(C)=C([Se]1)C1=CC(Cl)=CC=N1)C1=C(O)C2C3OC(CC3COC)C2C1=O
null
4-[5-(4-chloropyridin-2-yl)-2-ethyl-4-methylselenophen-3-yl]-5-hydroxy-8-(methoxymethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C24H24ClF3N6O4S/c1-5-36-21-20(32(3)29-22(21)37-6-2)13-10-16(26)19(11-15(13)25)39-12-14-17(34-24(35)33(4)30-31-34)8-7-9-18(14)38-23(27)28/h7-11,23H,5-6,12H2,1-4H3
ABALKXKKCVSQTH-UHFFFAOYSA-N
CCOC1=NN(C)C(=C1OCC)C1=C(Cl)C=C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C(F)=C1
C24H24ClF3N6O4S
null
null
1-[2-({[5-chloro-4-(3,4-diethoxy-1-methyl-1H-pyrazol-5-yl)-2-fluorophenyl]sulfanyl}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H19F4N7O3S/c1-4-12-13(17(6-5-14(12)23)33-21(35)32(3)30-31-33)9-36-20-29-16(10-37-20)18-15(28-11(2)34)7-8-27-19(18)22(24,25)26/h5-8,10H,4,9H2,1-3H3,(H,27,28,34)
ABAMOEOOLFXUST-UHFFFAOYSA-N
CCC1=C(F)C=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(N=CC=C1NC(C)=O)C(F)(F)F
C22H19F4N7O3S
null
null
N-[3-(2-{[2-ethyl-3-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-2-(trifluoromethyl)pyridin-4-yl]acetamide
null
null
null
InChI=1S/C23H22ClNO4/c1-12-9-13(14-6-8-25-17(24)10-14)3-4-15(12)18-21(26)19-16-5-7-23(29-16,11-28-2)20(19)22(18)27/h3-4,6,8-10,16,19-20,26H,5,7,11H2,1-2H3
ABAOHLSJOFQQMO-UHFFFAOYSA-N
COCC12CCC(O1)C1C2C(=O)C(=C1O)C1=C(C)C=C(C=C1)C1=CC=NC(Cl)=C1
C23H22ClNO4
null
null
4-[4-(2-chloropyridin-4-yl)-2-methylphenyl]-5-hydroxy-1-(methoxymethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C9H8ClNO/c1-6-11-5-7-4-8(10)2-3-9(7)12-6/h2-4H,5H2,1H3
ABAXJPIHADTOFP-UHFFFAOYSA-N
CC1=NCC2=CC(Cl)=CC=C2O1
C9H8ClNO
null
null
6-chloro-2-methyl-4H-1,3-benzoxazine
null
null
null
InChI=1S/C20H19ClFN5O3/c1-11-7-8-13(14-9-18(21)30-19(11)14)12(2)23-29-10-15-16(22)5-4-6-17(15)27-20(28)26(3)24-25-27/h4-8,18H,9-10H2,1-3H3
ABAXQWGBLNGXDX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=C(C)C2=C3CC(Cl)OC3=C(C)C=C2)C(F)=CC=C1
C20H19ClFN5O3
null
null
1-{2-[({[1-(2-chloro-7-methyl-2,3-dihydro-1-benzofuran-4-yl)ethylidene]amino}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H30O4/c1-3-32-27(30)29(28(31)33-4-2,22-24-16-10-6-11-17-24)26(25-18-12-7-13-19-25)21-20-23-14-8-5-9-15-23/h5-21,26H,3-4,22H2,1-2H3/b21-20+/t26-/m1/s1
ABBASKHEPCTDNL-QEBGPUIJSA-N
CCOC(=O)C(CC1=CC=CC=C1)([C@H](/C=C/C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC
C29H30O4
CCOC(=O)C(CC1=CC=CC=C1)(C(C=CC2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC
diethyl 2-benzyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
1,3-diethyl 2-benzyl-2-[(1R,2E)-1,3-diphenylprop-2-en-1-yl]propanedioate
null
null
null
InChI=1S/2C8H12N2S.2Cl.2Co/c2*11-6-5-9-7-8-3-1-2-4-10-8;;;;/h2*1-4,9,11H,5-7H2;;;;/q;;2*-1;2*+2/p-2
ABBBBDKTKFFWER-UHFFFAOYSA-L
[Cl-][Co++]123[NH](CC[S-]1[Co++]14([Cl-])[NH](CC[S-]21)CC1=CC=CC=[N]41)CC1=CC=CC=[N]31
C16H22Cl2Co2N4S2
null
null
null
null
null
null
InChI=1S/C14H8Cl2N6O2/c1-23-10-2-3-11(24-14-18-5-8(15)6-19-14)13(9(10)4-17)22-7-12(16)20-21-22/h2-3,5-7H,1H3
ABBJLTBBLMCSRD-UHFFFAOYSA-N
COC1=C(C#N)C(N2C=C(Cl)N=N2)=C(OC2=NC=C(Cl)C=N2)C=C1
C14H8Cl2N6O2
null
null
2-(4-chloro-1H-1,2,3-triazol-1-yl)-3-[(5-chloropyrimidin-2-yl)oxy]-6-methoxybenzonitrile
null
null
null
InChI=1S/C23H18Cl3NO6/c1-2-32-23(31)22(30)27-14-9-17(25)21(18(26)10-14)33-15-7-8-19(28)16(11-15)20(29)12-3-5-13(24)6-4-12/h3-11,20,28-29H,2H2,1H3,(H,27,30)
ABBLMBKWCJWDMU-UHFFFAOYSA-N
CCOC(=O)C(=O)NC1=CC(Cl)=C(OC2=CC=C(O)C(=C2)C(O)C2=CC=C(Cl)C=C2)C(Cl)=C1
C23H18Cl3NO6
CCOC(=O)C(=O)NC1=CC(=C(C(=C1)Cl)OC2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)Cl)O)Cl
ethyl 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetate
ethyl [(3,5-dichloro-4-{3-[(4-chlorophenyl)(hydroxy)methyl]-4-hydroxyphenoxy}phenyl)carbamoyl]formate
{"alternativeParents":["CHEMONTID:0004155","CHEMONTID:0002463","CHEMONTID:0000060","CHEMONTID:0000285","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003282","CHEMONTID:0002564","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0001238","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0001137","CHEMONTID:000394...
{"ep":2,"us":2}
null
InChI=1S/C29H38O3/c1-3-4-5-6-7-8-9-10-11-14-19-32-29(31)18-17-25-20-24(2)21-27(22-25)28-16-13-12-15-26(28)23-30/h12-13,15-18,20-23H,3-11,14,19H2,1-2H3/b18-17+
ABBUVHBVOVOMDY-ISLYRVAYSA-N
CCCCCCCCCCCCOC(=O)\C=C\C1=CC(C)=CC(=C1)C1=C(C=O)C=CC=C1
C29H38O3
null
null
dodecyl (2E)-3-{2'-formyl-5-methyl-[1,1'-biphenyl]-3-yl}prop-2-enoate
null
null
null
InChI=1S/C70H86N14O16S/c1-37-34-83-60(61(37)92)66(97)73-33-45(86)30-49(63(94)76-57(38(2)85)67(98)82-35-46(87)31-51(82)64(95)77-58(53(89)27-40-9-16-52(88)55(28-40)100-3)65(96)78-59(68(83)99)54(90)32-56(71)91)74-62(93)47-15-14-44(29-48(47)42-17-20-72-21-18-42)41-10-12-43(13-11-41)50-36-84-69(75-50)101-70(79-84)81-25-23-8...
ABBVOLKVNDPJRG-QPSKWDIHSA-N
[H][C@@]12C[C@@H](O)CN1C(=O)C(NC(=O)[C@H](C[C@@H](O)CNC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)C(NC2=O)[C@H](O)CC1=CC(OC)=C(O)C=C1)[C@H](O)CC(N)=O)NC(=O)C1=C(C=C(C=C1)C1=CC=C(C=C1)C1=CN2N=C(SC2=N1)N1CCN(CCC2=CC=CC=C2)CC1)C1=CCNCC1)[C@@H](C)O
C70H86N14O16S
null
null
N-[(3S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,20,25-trihydroxy-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl]-4'-{2-[4-(2-phenylethyl)piperazin-1-yl]imidazo[2,1-b][1...
null
null
null
InChI=1S/C31H31N7O/c1-36-25-14-24(26-21(29(36)39)7-3-17-9-12-37(27(17)26)20-5-6-20)38-23-13-18(4-8-22(23)35-28(25)38)19-15-33-30(34-16-19)31(32)10-2-11-31/h3-4,7-8,13,15-16,20,24-25H,2,5-6,9-12,14,32H2,1H3/t24-,25-/m1/s1
ABBWHMTYAHPNNO-JWQCQUIFSA-N
[H][C@@]12C[C@@]([H])(N(C)C(=O)C3=C1C1=C(CCN1C1CC1)C=C3)C1=NC3=CC=C(C=C3N21)C1=CN=C(N=C1)C1(N)CCC1
C31H31N7O
[H]C12CC([H])(N(C)C(=O)C3=C1C1=C(CCN1C1CC1)C=C3)C1=NC3=CC=C(C=C3N21)C1=CN=C(N=C1)C1(N)CCC1
null
(1R,13R)-19-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-4-cyclopropyl-12-methyl-4,12,15,22-tetraazahexacyclo[11.9.1.0²,¹⁰.0³,⁷.0¹⁴,²².0¹⁶,²¹]tricosa-2(10),3(7),8,14,16,18,20-heptaen-11-one
null
null
null
InChI=1S/C24H26FNO/c1-23(2,3)22(27)26-15-20(19-7-5-6-8-21(19)26)24(4,16-9-10-16)17-11-13-18(25)14-12-17/h5-8,11-16H,9-10H2,1-4H3
ABCGCTDNIRCXEY-UHFFFAOYSA-N
CC(C)(C)C(=O)N1C=C(C2=CC=CC=C12)C(C)(C1CC1)C1=CC=C(F)C=C1
C24H26FNO
null
null
1-{3-[1-cyclopropyl-1-(4-fluorophenyl)ethyl]-1H-indol-1-yl}-2,2-dimethylpropan-1-one
null
null
null
InChI=1S/C21H18ClNO5S/c1-21(2,3)28-20(27)14-8-12(19(25)26)5-7-15(14)23-18(24)17-9-11-4-6-13(22)10-16(11)29-17/h4-10H,1-3H3,(H,23,24)(H,25,26)
ABCGIQNMDAPBMU-UHFFFAOYSA-N
CC(C)(C)OC(=O)C1=C(C=CC(=C1)C(=O)O)NC(=O)C2=CC3=C(S2)C=C(C=C3)Cl
C21H18ClNO5S
CC(C)(C)OC(=O)C1=C(C=CC(=C1)C(=O)O)NC(=O)C2=CC3=C(S2)C=C(C=C3)Cl
4-[(6-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
3-[(tert-butoxy)carbonyl]-4-(6-chloro-1-benzothiophene-2-amido)benzoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004712","CHEMONTID:0004010","CHEMONTID:0001106","CHEMONTID:0001350","CHEMONTID:0002565","CHEMONTID:0002018","CHEMONTID:0003482","CHEMONTID:0004817","CHEMONTID:0000321","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:000...
{"us":1}
null
InChI=1S/C10H17NO7/c12-3-6-7(13)8(14)10(18-6)17-4-1-5(9(15)16)11-2-4/h4-8,10-14H,1-3H2,(H,15,16)/t4-,5+,6+,7+,8-,10+/m1/s1
ABCIYWCIWZHVKW-UDZIHRILSA-N
OC[C@@H]1O[C@H](O[C@H]2CN[C@@H](C2)C(O)=O)[C@H](O)[C@H]1O
C10H17NO7
OCC1OC(OC2CNC(C2)C(O)=O)C(O)C1O
(2S,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidine-2-carboxylic acid
(2S,4R)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C30H27F5N8O2/c1-41(28(44)17-8-21-20(9-19(17)31)40-26(36)22-10-38-14-43(21)22)23-13-45-12-18-16(23)4-7-42-24(11-39-27(18)42)30(34,35)29(37)5-2-15(3-6-29)25(32)33/h4,7-11,14,23H,2-3,5-6,12-13,37H2,1H3,(H2,36,40)
ABCKHUJJHWYCGF-UHFFFAOYSA-N
CN(C1COCC2=C1C=CN1C(=CN=C21)C(F)(F)C1(N)CCC(CC1)=C(F)F)C(=O)C1=C(F)C=C2N=C(N)C3=CN=CN3C2=C1
C30H27F5N8O2
CN(C1COCC2=C1C=CN1C(=CN=C21)C(F)(F)C1(N)CCC(CC1)=C(F)F)C(=O)C1=C(F)C=C2N=C(N)C3=CN=CN3C2=C1
null
4-amino-N-(5-{[1-amino-4-(difluoromethylidene)cyclohexyl]difluoromethyl}-12-oxa-3,6-diazatricyclo[7.4.0.0²,⁶]trideca-1(9),2,4,7-tetraen-10-yl)-7-fluoro-N-methylimidazo[1,5-a]quinoxaline-8-carboxamide
null
null
null
InChI=1S/C13H13BrN2O2S/c1-10-2-4-12(5-3-10)19(17,18)16-8-11-6-7-15-9-13(11)14/h2-7,9,16H,8H2,1H3
ABCKTCGWXPEDJE-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NCC1=CC=NC=C1Br
C13H13BrN2O2S
CC1=CC=C(C=C1)S(=O)(=O)NCC1=CC=NC=C1Br
null
N-[(3-bromopyridin-4-yl)methyl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C24H38O3/c1-14-15-8-9-16(12-15)18(14)21(25)27-19-17-10-11-24(7,23(17,5)6)20(19)26-13-22(2,3)4/h15-20H,1,8-13H2,2-7H3/t15-,16+,17-,18-,19-,20-,24+/m1/s1
ABCORRZIAQBEDQ-YHGICIFCSA-N
[H][C@]12CC[C@]([H])(C1)C(=C)[C@H]2C(=O)O[C@H]1[C@@H](OCC(C)(C)C)[C@]2(C)CC[C@@]1([H])C2(C)C
C24H38O3
[H]C12CCC([H])(C1)C(=C)C2C(=O)OC1C(OCC(C)(C)C)C2(C)CCC1([H])C2(C)C
null
(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (1S,2S,4R)-3-methylidenebicyclo[2.2.1]heptane-2-carboxylate
null
null
null
InChI=1S/C18H17BrN2O2/c1-12-8-14(11-21-18(12)19)16(10-20)15(9-17(22)23-2)13-6-4-3-5-7-13/h3-8,11,15-16H,9H2,1-2H3/t15-,16+/m1/s1
ABCOZBLBWPJYCC-CVEARBPZSA-N
COC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(Br)C(C)=C1)C1=CC=CC=C1
C18H17BrN2O2
null
null
methyl (3S,4R)-4-(6-bromo-5-methylpyridin-3-yl)-4-cyano-3-phenylbutanoate
null
null
null
InChI=1S/C17H26ClNO2/c1-3-15(11-14-5-4-6-16(18)12-14)17(2,20)13-19-7-9-21-10-8-19/h4-6,12,15,20H,3,7-11,13H2,1-2H3
ABCSGFAUQHTTBO-UHFFFAOYSA-N
CCC(CC1=CC(Cl)=CC=C1)C(C)(O)CN1CCOCC1
C17H26ClNO2
null
null
3-[(3-chlorophenyl)methyl]-2-methyl-1-(morpholin-4-yl)pentan-2-ol
null
null
null
InChI=1S/C26H28Cl2F3N3O4/c1-32(2)23(35)21-7-6-19(13-22(21)28)38-20-14-34(15-20)18-8-10-33(11-9-18)24(36)25(37,26(29,30)31)16-4-3-5-17(27)12-16/h3-7,12-13,18,20,37H,8-11,14-15H2,1-2H3/t25-/m1/s1
ABCZIJMRXDBOTJ-RUZDIDTESA-N
CN(C)C(=O)C1=C(Cl)C=C(OC2CN(C2)C2CCN(CC2)C(=O)[C@](O)(C2=CC(Cl)=CC=C2)C(F)(F)F)C=C1
C26H28Cl2F3N3O4
null
null
2-chloro-4-[(1-{1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl}azetidin-3-yl)oxy]-N,N-dimethylbenzamide
null
null
null
InChI=1S/C22H16BrF3N6O4S2/c1-3-38(35,36)21-19(29-17-8-16(23)28-11-32(17)21)13-5-7-18-30(2)15(10-31(18)20(13)33)14-6-4-12(9-27-14)37(34)22(24,25)26/h4-11H,3H2,1-2H3
ABDAFDZWSDELEG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Br)N=CN12)C1=CC=C2N(C)C(=CN2C1=O)C1=CC=C(C=N1)[S](=O)C(F)(F)F
C22H16BrF3N6O4S2
null
null
6-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-1-methyl-2-(5-trifluoromethanesulfinylpyridin-2-yl)-1H,5H-imidazo[1,2-a]pyridin-5-one
null
null
null
InChI=1S/C26H16N4/c1-3-9-17(10-4-1)21-22(18-11-5-2-6-12-18)30-26-20-14-8-16-28-24(20)23-19(25(26)29-21)13-7-15-27-23/h1-16H
ABDGYSWVSZKFTF-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC3=C(C4=C(C5=C3C=CC=N5)N=CC=C4)N=C2C6=CC=CC=C6
C26H16N4
C1=CC=C(C=C1)C2=NC3=C(C4=C(C5=C3C=CC=N5)N=CC=C4)N=C2C6=CC=CC=C6
2,3-diphenylpyrazino[2,3-f][1,10]phenanthroline
2,3-diphenyl-1,4,8,9-tetraazatriphenylene
{"alternativeParents":["CHEMONTID:0000486","CHEMONTID:0001253","CHEMONTID:0000089","CHEMONTID:0000067","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001626","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C8H4BBrF3.K/c10-8-3-1-7(2-4-8)5-6-9(11,12)13;/h1-4H;/q-1;+1
ABDIMFHCNFRYCB-UHFFFAOYSA-N
[K+].[F-][B+3]([F-])([F-])[C-]#CC1=CC=C(Br)C=C1
C8H4BBrF3K
null
null
potassium 2-(4-bromophenyl)-1-[tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]eth-1-ynuide
null
null
null
InChI=1S/C30H28Cl4F3NO4/c1-2-14-38(29(39)20-5-7-21(8-6-20)30(35,36)37)22-9-11-23(12-10-22)40-15-3-4-16-42-28-25(31)18-24(19-26(28)32)41-17-13-27(33)34/h5-13,18-19H,2-4,14-17H2,1H3
ABDJNSDNIBTGBG-UHFFFAOYSA-N
CCCN(C(=O)C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(OCCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1
C30H28Cl4F3NO4
null
null
N-[4-(4-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}butoxy)phenyl]-N-propyl-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C21H19F2N7O3/c1-28-21(31)30(27-26-28)17-5-3-4-14(12-6-7-12)15(17)11-33-20-16(22)10-29(25-20)18-8-13(32-2)9-24-19(18)23/h3-5,8-10,12H,6-7,11H2,1-2H3
ABDJUYTWFUGFEB-UHFFFAOYSA-N
COC1=CC(N2C=C(F)C(OCC3=C(C=CC=C3C3CC3)N3N=NN(C)C3=O)=N2)=C(F)N=C1
C21H19F2N7O3
null
null
1-[3-cyclopropyl-2-({[4-fluoro-1-(2-fluoro-5-methoxypyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C69H112N20O25/c1-6-34(4)55(67(112)88-47(31-50(74)92)65(110)82-42(21-24-53(97)98)60(105)87-48(32-54(99)100)66(111)84-44(28-33(2)3)62(107)78-35(5)56(101)83-43(68(113)114)13-8-10-26-71)89-61(106)39(14-11-27-77-69(75)76)80-64(109)46(30-49(73)91)86-63(108)45(29-36-15-17-37(90)18-16-36)85-59(104)41(20-23-52(95)96)81...
ABDMEEUDOKMBAC-RKUHPNAHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O
C69H112N20O25
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-5-carbamimidamido-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-4-carboxy-2-[(2S)-2,6-diaminohexanamido]butanamido]butanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]pentanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-4-carboxybut...
null
null
null
InChI=1S/C32H31N5O6S/c1-22(38)24-5-9-27(10-6-24)43-30-14-8-26(20-34-30)35-31(39)25-7-13-29(33-19-25)32(40)37-17-15-36(16-18-37)21-23-3-11-28(12-4-23)44(2,41)42/h3-14,19-20H,15-18,21H2,1-2H3,(H,35,39)
ABDNSPGRIVLELZ-UHFFFAOYSA-N
CC(=O)C1=CC=C(C=C1)OC2=NC=C(C=C2)NC(=O)C3=CN=C(C=C3)C(=O)N4CCN(CC4)CC5=CC=C(C=C5)S(=O)(=O)C
C32H31N5O6S
CC(=O)C1=CC=C(C=C1)OC2=NC=C(C=C2)NC(=O)C3=CN=C(C=C3)C(=O)N4CCN(CC4)CC5=CC=C(C=C5)S(=O)(=O)C
N-[6-(4-acetylphenoxy)-3-pyridinyl]-6-[4-[(4-methylsulfonylphenyl)methyl]piperazine-1-carbonyl]pyridine-3-carboxamide
N-[6-(4-acetylphenoxy)pyridin-3-yl]-6-{4-[(4-methanesulfonylphenyl)methyl]piperazine-1-carbonyl}pyridine-3-carboxamide
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0004233","CHEMONTID:0000119","CHEMONTID:0002253","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0002673","CHEMONTID:0004817","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000...
{"us":2}
null
InChI=1S/C18H13N3O3/c19-18(22)15-10-11-16(12-6-8-14(9-7-12)21(23)24)20-17(15)13-4-2-1-3-5-13/h1-11H,(H2,19,22)
ABDOGZYWTSKHLW-UHFFFAOYSA-N
NC(=O)C1=C(N=C(C=C1)C1=CC=C(C=C1)[N](=O)=O)C1=CC=CC=C1
C18H13N3O3
NC(=O)C1=C(N=C(C=C1)C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1
null
6-(4-nitrophenyl)-2-phenylpyridine-3-carboxamide
null
null
null
InChI=1S/C23H19N11O2/c35-18-7-3-4-10-33(18)17-12-24-23(25-13-17)27-22(36)21-26-19(20-28-31-32-29-20)30-34(21)16-9-8-14-5-1-2-6-15(14)11-16/h1-2,5-6,8-9,11-13H,3-4,7,10H2,(H,24,25,27,36)(H,28,29,31,32)
ABDPGEOLQCOVLC-UHFFFAOYSA-N
O=C(NC1=NC=C(C=N1)N1CCCCC1=O)C1=NC(=NN1C1=CC2=C(C=CC=C2)C=C1)C1=NN=NN1
C23H19N11O2
O=C(NC1=NC=C(C=N1)N1CCCCC1=O)C1=NC(=NN1C1=CC2=C(C=CC=C2)C=C1)C1=NN=NN1
null
1-(naphthalen-2-yl)-N-[5-(2-oxopiperidin-1-yl)pyrimidin-2-yl]-3-(1H-1,2,3,4-tetrazol-5-yl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/3C24H20B.6CH4N2O.Cr/c3*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;6*2-1(3)4;/h3*1-20H;6*(H4,2,3,4);/q3*-1;;;;;;;+3
ABDPRVHLAKSPRY-UHFFFAOYSA-N
C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1.NC(N)=[O][Cr+3]([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)[O]=C(N)N
C78H84B3CrN12O6
null
null
1,1-diamino-O-{pentakis[(diaminomethylidene)oxo]chromiotris(ylium)}methanone; tris(1-[tris(benzen-1-uid-1-yl)-λ¹-boranetriiumyl]benzen-1-uide)
null
null
null
InChI=1S/C24H19Cl3N4O6/c1-35-16-8-17(36-2)20(27)18(19(16)26)12-7-11-9-28-24(31-22(11)37-23(12)34)30-15-6-4-3-5-14(15)29-21(33)13(25)10-32/h3-9,13,32H,10H2,1-2H3,(H,29,33)(H,28,30,31)
ABDRFZKPNILBKO-UHFFFAOYSA-N
COC1=CC(OC)=C(Cl)C(=C1Cl)C1=CC2=CN=C(NC3=C(NC(=O)C(Cl)CO)C=CC=C3)N=C2OC1=O
C24H19Cl3N4O6
null
null
2-chloro-N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-7H-pyrano[2,3-d]pyrimidin-2-yl]amino}phenyl)-3-hydroxypropanamide
null
null
null
InChI=1S/C11H17O2P/c1-10(2)9-14(12,13-3)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
ABDVGWKKSFLNLW-UHFFFAOYSA-N
CC(C)CP(=O)(C1=CC=CC=C1)OC
C11H17O2P
CC(C)CP(=O)(C1=CC=CC=C1)OC
[methoxy(2-methylpropyl)phosphoryl]benzene
methyl (2-methylpropyl)(phenyl)phosphinate
null
null
null
InChI=1S/C20H19ClN4O6S/c1-2-32-8-7-31-19(26)10-16(13-3-5-14(6-4-13)24(27)28)18(11-22)17-9-15(25(29)30)12-23-20(17)21/h3-6,9,12,16,18H,2,7-8,10H2,1H3/t16-,18+/m1/s1
ABDXQCYXLDDBES-AEFFLSMTSA-N
CCSCCOC(=O)C[C@@H]([C@H](C#N)C1=C(Cl)N=CC(=C1)[N](=O)=O)C1=CC=C(C=C1)[N](=O)=O
C20H19ClN4O6S
null
null
2-(ethylsulfanyl)ethyl (3S,4S)-4-(2-chloro-5-nitropyridin-3-yl)-4-cyano-3-(4-nitrophenyl)butanoate
null
null
null
InChI=1S/C16H21N3O4/c1-10-13(15(21)23-9-8-19(2)3)14(18-16(22)17-10)11-4-6-12(20)7-5-11/h4-7,14,20H,8-9H2,1-3H3,(H2,17,18,22)
ABDYAKLSDXSOTC-UHFFFAOYSA-N
CN(C)CCOC(=O)C1=C(C)NC(=O)NC1C1=CC=C(O)C=C1
C16H21N3O4
null
null
2-(dimethylamino)ethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C58H37NOS/c1-2-14-45-40(12-1)13-9-20-48(45)49-15-3-6-23-54(49)59(44-36-32-42(33-37-44)47-19-11-22-53-51-17-5-8-25-56(51)61-58(47)53)43-34-30-39(31-35-43)38-26-28-41(29-27-38)46-18-10-21-52-50-16-4-7-24-55(50)60-57(46)52/h1-37H
ABDYEDUZFMCEMU-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=C2SC3=CC=CC=C3C2=CC=C1)C1=C(C=CC=C1)C1=CC=CC2=C1C=CC=C2
C58H37NOS
null
null
N-[2-(naphthalen-1-yl)phenyl]-4'-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-N-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C16H7N7O3/c1-2-10-3-4-18-14(11-5-12(6-17)22-21-7-11)15(10)26-16-19-8-13(9-20-16)23(24)25/h1,3-5,7-9H
ABDZFDRUINBAJL-UHFFFAOYSA-N
O=[N](=O)C1=CN=C(OC2=C(N=CC=C2C#C)C2=CN=NC(=C2)C#N)N=C1
C16H7N7O3
null
null
5-{4-ethynyl-3-[(5-nitropyrimidin-2-yl)oxy]pyridin-2-yl}pyridazine-3-carbonitrile
null
null
null
InChI=1S/C29H42N2O6S/c1-5-7-8-20-38(34,35)31(17-6-2)19-18-30-21-26(22-9-13-24(36-3)14-10-22)27(29(32)33)28(30)23-11-15-25(37-4)16-12-23/h9-16,26-28H,5-8,17-21H2,1-4H3,(H,32,33)/t26-,27-,28+/m1/s1
ABEBBLICZLKWNL-FCEKVYKBSA-N
CCCCC[S](=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=CC=C(OC)C=C1
C29H42N2O6S
null
null
(2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-(N-propylpentane-1-sulfonamido)ethyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C17H10ClF6IN4/c18-13-11(16(19,20)21)14(26)29-15(28-13)27-12(17(22,23)24)8-5-1-3-7-4-2-6-9(25)10(7)8/h1-6,12H,(H3,26,27,28,29)
ABEBUVXUACTDTJ-UHFFFAOYSA-N
NC1=C(C(Cl)=NC(NC(C2=CC=CC3=C2C(I)=CC=C3)C(F)(F)F)=N1)C(F)(F)F
C17H10ClF6IN4
null
null
6-chloro-N2-[2,2,2-trifluoro-1-(8-iodonaphthalen-1-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C19H24N4O2/c1-11-8-15(13-6-7-13)16(17-10-21-23(4)12(17)2)9-14(11)18(22-25-5)19(24)20-3/h8-10,13H,6-7H2,1-5H3,(H,20,24)
ABEDUERBIUXYEW-UHFFFAOYSA-N
CNC(=O)C(=NOC)C1=CC(C2=C(C)N(C)N=C2)=C(C=C1C)C1CC1
C19H24N4O2
null
null
2-[4-cyclopropyl-5-(1,5-dimethyl-1H-pyrazol-4-yl)-2-methylphenyl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C12H12BrF3O3/c1-7(10(17)19-2)11(18,12(14,15)16)8-5-3-4-6-9(8)13/h3-7,18H,1-2H3/t7-,11+/m1/s1
ABEGOWYNCHBDFI-SMLPMWDWSA-N
COC(=O)[C@@H](C)[C@](O)(C1=C(Br)C=CC=C1)C(F)(F)F
C12H12BrF3O3
null
null
methyl (2S,3S)-3-(2-bromophenyl)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
null
null
null
InChI=1S/C12H10Br4S2/c1-3-17-5-7-8(6-18-4-2)10(14)12(16)11(15)9(7)13/h3-4H,1-2,5-6H2
ABEINJMAOUFTHS-UHFFFAOYSA-N
BrC1=C(Br)C(CSC=C)=C(CSC=C)C(Br)=C1Br
C12H10Br4S2
BrC1=C(Br)C(CSC=C)=C(CSC=C)C(Br)=C1Br
null
1,2,3,4-tetrabromo-5,6-bis[(ethenylsulfanyl)methyl]benzene
null
null
null
InChI=1S/C25H24F4N6O3/c1-15-12-17(23-20(26)13-34(30-23)10-11-38-25(27,28)29)8-9-22(15)37-14-19-18(16-6-7-16)4-3-5-21(19)35-24(36)33(2)31-32-35/h3-5,8-9,12-13,16H,6-7,10-11,14H2,1-2H3
ABEJDGQFLHTQAW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=NN(CCOC(F)(F)F)C=C2F)C(=CC=C1)C1CC1
C25H24F4N6O3
null
null
1-{3-cyclopropyl-2-[(4-{4-fluoro-1-[2-(trifluoromethoxy)ethyl]-1H-pyrazol-3-yl}-2-methylphenoxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H24N2O7/c24-11-15-18(26)19(27)17(21(29)30-15)23-16(25)10-22-20(28)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,17-19,21,24,26-27,29H,10-11H2,(H,22,28)(H,23,25)/t15-,17+,18-,19-,21?/m1/s1
ABEJWGGYOHVZNQ-GONNQADESA-N
OC[C@H]1OC(O)[C@@H](NC(=O)CNC(=O)C2=CC=C(C=C2)C2=CC=CC=C2)[C@@H](O)[C@@H]1O
C21H24N2O7
null
null
2-({[1,1'-biphenyl]-4-yl}formamido)-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
null
null
null
InChI=1S/C24H20Cl2N4O8S2/c1-30(15-6-4-3-5-7-15)24(33)38-22(37-21(31)19-17(25)12-13-18(26)28-19)20(39)27-14-8-10-16(11-9-14)40(34,35)29-23(32)36-2/h3-13,22H,1-2H3,(H,27,39)(H,29,32)
ABEKFZFHXUDVKW-UHFFFAOYSA-N
COC(=O)N[S](=O)(=O)C1=CC=C(NC(=S)C(OC(=O)N(C)C2=CC=CC=C2)OC(=O)C2=C(Cl)C=CC(Cl)=N2)C=C1
C24H20Cl2N4O8S2
null
null
[(4-{[(methoxycarbonyl)amino]sulfonyl}phenyl)carbamothioyl]({[methyl(phenyl)carbamoyl]oxy})methyl 3,6-dichloropyridine-2-carboxylate
null
null
null
InChI=1S/C24H23Cl2NO4/c1-14(2)31-24(30)23(15(3)28)22(29)12-18(17-9-10-20(25)21(26)11-17)19(13-27)16-7-5-4-6-8-16/h4-11,14,18-19,23H,12H2,1-3H3/t18-,19+,23?/m0/s1
ABELAUAMNRTGKH-FMQULXIMSA-N
CC(C)OC(=O)C(C(C)=O)C(=O)C[C@H]([C@H](C#N)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1
C24H23Cl2NO4
null
null
propan-2-yl (5R,6S)-2-acetyl-6-cyano-5-(3,4-dichlorophenyl)-3-oxo-6-phenylhexanoate
null
null
null
InChI=1S/C19H21NO2/c1-20(16-6-4-3-5-7-16)13-15-9-8-14-12-17(22-2)10-11-18(14)19(15)21/h3-12,15,19,21H,13H2,1-2H3/t15-,19+/m0/s1
ABEMYUYUURKPRB-ZTKWPLJKSA-N
COC1=CC=C2[C@H](O)[C@H](CN(C)C3=CC=CC=C3)C=CC2=C1
C19H21NO2
null
null
(1R,2S)-6-methoxy-2-{[methyl(phenyl)amino]methyl}-1,2-dihydronaphthalen-1-ol
null
null
null
InChI=1S/C23H21F5N6O3S/c1-5-37-20-19(29-32(2)21(20)25)12-9-17(36-4)18(10-14(12)23(26,27)28)38-11-13-15(24)7-6-8-16(13)34-22(35)33(3)30-31-34/h6-10H,5,11H2,1-4H3
ABEONNOSBRSBMN-UHFFFAOYSA-N
CCOC1=C(F)N(C)N=C1C1=C(C=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(OC)=C1)C(F)(F)F
C23H21F5N6O3S
null
null
1-[2-({[4-(4-ethoxy-5-fluoro-1-methyl-1H-pyrazol-3-yl)-2-methoxy-5-(trifluoromethyl)phenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H20F3N7O3/c1-11-18(12(2)26-33-13-7-8-13)24-9-17(25-11)32-10-14-15(20(21,22)23)5-4-6-16(14)30-19(31)29(3)27-28-30/h4-6,9,13H,7-8,10H2,1-3H3
ABDTVSDMACYHKT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C)=C(N=C2)C(C)=NOC2CC2)C(=CC=C1)C(F)(F)F
C20H20F3N7O3
null
null
1-{2-[({5-[1-(cyclopropoxyimino)ethyl]-6-methylpyrazin-2-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H23NO4S/c1-14-9-11-15(12-10-14)25(22,23)20-17-7-4-3-6-16(17)19(24-2)13-5-8-18(19)21/h3-4,6-7,9-12,18,20-21H,5,8,13H2,1-2H3
ABDXGLSMAHROSU-UHFFFAOYSA-N
COC1(CCCC1O)C1=C(N[S](=O)(=O)C2=CC=C(C)C=C2)C=CC=C1
C19H23NO4S
COC1(CCCC1O)C1=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=CC=C1
null
N-[2-(2-hydroxy-1-methoxycyclopentyl)phenyl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C24H21ClN2O2/c1-17-6-5-9-19(12-17)22(14-26)21(23-11-10-20(25)15-27-23)13-24(28)29-16-18-7-3-2-4-8-18/h2-12,15,21-22H,13,16H2,1H3/t21-,22+/m0/s1
ABDZQCZLVLATNP-FCHUYYIVSA-N
CC1=CC=CC(=C1)[C@@H](C#N)[C@H](CC(=O)OCC1=CC=CC=C1)C1=CC=C(Cl)C=N1
C24H21ClN2O2
null
null
benzyl (3S,4S)-3-(5-chloropyridin-2-yl)-4-cyano-4-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C24H27F2N3O4S/c25-18-7-3-8-19(14-18)27-24(31)28-21-10-12-34(32,33)22(21)23(30)29-11-4-5-16(15-29)13-17-6-1-2-9-20(17)26/h1-3,6-9,14,16,21-22H,4-5,10-13,15H2,(H2,27,28,31)
ABEBEIYXKAXWAI-UHFFFAOYSA-N
FC1=CC=CC(NC(=O)NC2CC[S](=O)(=O)C2C(=O)N2CCCC(CC3=C(F)C=CC=C3)C2)=C1
C24H27F2N3O4S
null
null
1-(3-fluorophenyl)-3-(2-{3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1,1-dioxo-1λ⁶-thiolan-3-yl)urea
null
null
null
InChI=1S/C20H29N3S/c1-6-23-18(16-9-10-16)21-22-19(23)24-14(2)13-15-7-11-17(12-8-15)20(3,4)5/h7-8,11-12,14,16H,6,9-10,13H2,1-5H3
ABEFYMADYQHYCW-UHFFFAOYSA-N
CCN1C(SC(C)CC2=CC=C(C=C2)C(C)(C)C)=NN=C1C1CC1
C20H29N3S
null
null
3-{[1-(4-tert-butylphenyl)propan-2-yl]sulfanyl}-5-cyclopropyl-4-ethyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C22H15F3N2O4S/c23-22(24,25)15-6-3-8-17(12-15)27-32(29,30)18-9-4-7-16(13-18)26-21(28)20-11-14-5-1-2-10-19(14)31-20/h1-13,27H,(H,26,28)
ABEJFNFNGPSGHD-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=C(O2)C(=O)NC3=CC(=CC=C3)S(=O)(=O)NC4=CC=CC(=C4)C(F)(F)F
C22H15F3N2O4S
C1=CC=C2C(=C1)C=C(O2)C(=O)NC3=CC(=CC=C3)S(=O)(=O)NC4=CC=CC(=C4)C(F)(F)F
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-benzofuran-2-carboxamide
null
{"intermediateNodes":["CHEMONTID:0004712","CHEMONTID:0004755"],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000038","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000301","CHEMONTID:0004817","CHEMONTID:0004758","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004...
null
null
InChI=1S/C66H41N3/c1-2-19-45(20-3-1)67(46-38-35-42(36-39-46)44-37-40-51-49-23-10-12-31-59(49)68(62(51)41-44)58-33-14-18-43-17-4-5-21-47(43)58)61-34-16-30-57-63(61)53-26-8-9-27-54(53)64-52-25-7-6-22-48(52)55-28-15-29-56-50-24-11-13-32-60(50)69(65(55)56)66(57)64/h1-41H
ABEJULZKUWJLAI-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC2=C1C=CC=C2)C1=CC=CC2=C3N4C5=CC=CC=C5C5=CC=CC(=C45)C4=CC=CC=C4C3=C3C=CC=CC3=C12
C66H41N3
null
null
N-{4-[9-(naphthalen-1-yl)-9H-carbazol-2-yl]phenyl}-N-phenyl-1-azaoctacyclo[20.10.1.0²,¹⁵.0³,⁸.0⁹,¹⁴.0¹⁶,²¹.0²⁶,³³.0²⁷,³²]tritriaconta-2,4,6,8,10,12,14,16,18,20,22(33),23,25,27,29,31-hexadecaen-7-amine
null
null
null
InChI=1S/C21H17ClF2N6O4/c1-28-21(31)30(27-26-28)17-5-3-4-13(19(23)24)15(17)11-34-18-9-7-14(20(25-18)33-2)16-8-6-12(22)10-29(16)32/h3-10,19H,11H2,1-2H3
ABEKTMMTXZCEOV-UHFFFAOYSA-N
COC1=NC(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)=CC=C1C1=CC=C(Cl)C=[N]1=O
C21H17ClF2N6O4
COC1=NC(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)=CC=C1C1=CC=C(Cl)C=N1=O
null
5-chloro-6'-{[2-(difluoromethyl)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-2'-methoxy-1λ⁵-[2,3'-bipyridin]-1-one
null
null
null
InChI=1S/C29H33N3OS/c1-5-33-29-25(19-30)26(21-15-17-23(18-16-21)32(3)4)28(34-24-9-7-6-8-10-24)27(31-29)22-13-11-20(2)12-14-22/h11-18,24H,5-10H2,1-4H3
ABENQXGZDGEVCR-UHFFFAOYSA-N
CCOC1=NC(=C(C(=C1C#N)C2=CC=C(C=C2)N(C)C)SC3CCCCC3)C4=CC=C(C=C4)C
C29H33N3OS
CCOC1=NC(=C(C(=C1C#N)C2=CC=C(C=C2)N(C)C)SC3CCCCC3)C4=CC=C(C=C4)C
5-cyclohexylsulfanyl-4-[4-(dimethylamino)phenyl]-2-ethoxy-6-(4-methylphenyl)pyridine-3-carbonitrile
5-(cyclohexylsulfanyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-6-(4-methylphenyl)pyridine-3-carbonitrile
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003972","CHEMONTID:0001091","CHEMONTID:0003863","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002317","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C17H23N3OS/c1-11-9-12(15(18)21)14-13(10-11)22-16(19-14)17(2)5-4-7-20(3)8-6-17/h9-10H,4-8H2,1-3H3,(H2,18,21)
ABERHWQBIAVCRG-UHFFFAOYSA-N
CN1CCCC(C)(CC1)C1=NC2=C(C=C(C)C=C2S1)C(N)=O
C17H23N3OS
null
null
2-(1,4-dimethylazepan-4-yl)-6-methyl-1,3-benzothiazole-4-carboxamide
null
null
null
InChI=1S/2C37H26NSi.C5H7O2.Ir/c2*1-4-15-30(16-5-1)39(31-17-6-2-7-18-31,32-19-8-3-9-20-32)36-23-13-12-22-34(36)35-27-26-29-25-24-28-14-10-11-21-33(28)37(29)38-35;1-4(6)3-5(2)7;/h2*1-21,23-27H;3H,1-2H3;/q3*-1;+3
ABESXZAPMXIVJP-UHFFFAOYSA-N
CC1=[O][Ir+3]234([O]=C(C)[CH-]1)[C-]1=CC=CC(=C1C1=[N]2C2=C(C=C1)C=CC1=CC=CC=C21)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=C(C2=[N]3C3=C(C=C2)C=CC2=CC=CC=C32)[C-]4=CC=C1
C79H59IrN2O2Si2
null
null
null
null
null
null
InChI=1S/C31H41BrN2O7/c1-6-19(4)39-17-25-29(31(36)37)24(20-12-26(38-5)30-27(13-20)40-18-41-30)15-33(25)16-28(35)34(22(7-2)8-3)23-11-9-10-21(32)14-23/h9-14,19,22,24-25,29H,6-8,15-18H2,1-5H3,(H,36,37)/t19?,24-,25+,29-/m1/s1
ABEVBQJHNCBDEV-IFOKWPAZSA-N
CCC(C)OC[C@H]1[C@@H]([C@H](CN1CC(=O)N(C(CC)CC)C1=CC(Br)=CC=C1)C1=CC(OC)=C2OCOC2=C1)C(O)=O
C31H41BrN2O7
null
null
(2R,3R,4S)-1-{[(3-bromophenyl)(pentan-3-yl)carbamoyl]methyl}-2-[(butan-2-yloxy)methyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C22H20O9/c1-13(23)29-19-11-15(5-8-17(19)27-3)6-10-21(25)31-18-9-7-16(22(26)28-4)12-20(18)30-14(2)24/h5-12H,1-4H3/b10-6+
ABEYYQXZKJQKTE-UXBLZVDNSA-N
COC(=O)C1=CC(OC(C)=O)=C(OC(=O)\C=C\C2=CC(OC(C)=O)=C(OC)C=C2)C=C1
C22H20O9
null
null
methyl 3-(acetyloxy)-4-{[(2E)-3-[3-(acetyloxy)-4-methoxyphenyl]prop-2-enoyl]oxy}benzoate
null
null
null