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chemical-structure

Dataset card Data Studio Files
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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C17H12O4/c1-10(18)8-15(19)14-9-12-7-6-11-4-2-3-5-13(11)16(12)21-17(14)20/h2-7,9H,8H2,1H3
BEQAYUJDEOXAFF-UHFFFAOYSA-N
CC(=O)CC(=O)C1=CC2=CC=C3C=CC=CC3=C2OC1=O
C17H12O4
null
null
1-{2-oxo-2H-benzo[h]chromen-3-yl}butane-1,3-dione
null
null
null
InChI=1S/C24H23FN2O/c1-17(18-7-9-20(10-8-18)22-13-23(25)16-26-15-22)27-12-11-21(14-24(27)28)19-5-3-2-4-6-19/h2-10,13,15-17,21H,11-12,14H2,1H3
BEQDTJJOLAMXMO-UHFFFAOYSA-N
CC(N1CCC(CC1=O)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CN=CC(F)=C1
C24H23FN2O
null
null
1-{1-[4-(5-fluoropyridin-3-yl)phenyl]ethyl}-4-phenylpiperidin-2-one
null
null
null
InChI=1S/C15H18N4O6S/c1-5-26(22,23)25-12-11(15(21)19(3)18-14(12)24-4)13(20)17-10-8-6-7-9(2)16-10/h6-8H,5H2,1-4H3,(H,16,17,20)
BEQFJJRLMRKQQV-UHFFFAOYSA-N
CC[S](=O)(=O)OC1=C(C(=O)NC2=CC=CC(C)=N2)C(=O)N(C)N=C1OC
C15H18N4O6S
null
null
3-methoxy-1-methyl-5-[(6-methylpyridin-2-yl)carbamoyl]-6-oxo-1,6-dihydropyridazin-4-yl ethane-1-sulfonate
null
null
null
InChI=1S/C24H20O4/c1-28-24-15-9-18-4-2-3-5-22(18)23(24)14-13-21(27)16-20(26)12-8-17-6-10-19(25)11-7-17/h2-15,25H,16H2,1H3/b12-8+,14-13+
BEQFOVMAQPAIQM-KRQHZRJMSA-N
COC1=C(C2=CC=CC=C2C=C1)/C=C/C(=O)CC(=O)/C=C/C3=CC=C(C=C3)O
C24H20O4
COC1=C(C2=CC=CC=C2C=C1)C=CC(=O)CC(=O)C=CC3=CC=C(C=C3)O
(1E,6E)-1-(4-hydroxyphenyl)-7-(2-methoxynaphthalen-1-yl)hepta-1,6-diene-3,5-dione
(1E,6E)-1-(4-hydroxyphenyl)-7-(2-methoxynaphthalen-1-yl)hepta-1,6-diene-3,5-dione
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0000037","CHEMONTID:0000138","CHEMONTID:0003926","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0000118","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001391","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":1,"jp":1,"us":1}
null
InChI=1S/C18H16F5N5O3/c19-17(20,18(21,22)23)10-31-14-2-1-11(7-26-14)8-28-9-12-13(27-28)3-4-24-15(12)16(30)25-5-6-29/h1-4,7,9,29H,5-6,8,10H2,(H,25,30)
BEQGBLOSOPPIDT-UHFFFAOYSA-N
C1=CC(=NC=C1CN2C=C3C(=N2)C=CN=C3C(=O)NCCO)OCC(C(F)(F)F)(F)F
C18H16F5N5O3
C1=CC(=NC=C1CN2C=C3C(=N2)C=CN=C3C(=O)NCCO)OCC(C(F)(F)F)(F)F
N-(2-hydroxyethyl)-2-[[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide
N-(2-hydroxyethyl)-2-{[6-(2,2,3,3,3-pentafluoropropoxy)pyridin-3-yl]methyl}-2H-pyrazolo[4,3-c]pyridine-4-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001145","CHEMONTID:0004817","CHEMONTID:0000128","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Pyridinecarboxam...
{"ep":1,"us":1}
null
InChI=1S/C18H14F7NS/c1-10-7-26-8-14(27-9-17(20,21)22)15(10)16(4-5-16)12-3-2-11(6-13(12)19)18(23,24)25/h2-3,6-8H,4-5,9H2,1H3
BEQLGWHYUXCGHL-UHFFFAOYSA-N
CC1=C(C(SCC(F)(F)F)=CN=C1)C1(CC1)C1=C(F)C=C(C=C1)C(F)(F)F
C18H14F7NS
null
null
4-{1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropyl}-3-methyl-5-[(2,2,2-trifluoroethyl)sulfanyl]pyridine
null
null
null
InChI=1S/C14H12ClF3N2O2/c1-3-19-13-10(6(2)21)12(22)8-4-7(15)5-9(11(8)20-13)14(16,17)18/h4-5H,3H2,1-2H3,(H2,19,20,22)
BEQLIXHFOLCKOM-UHFFFAOYSA-N
CCNC1=C(C(C)=O)C(=O)C2=CC(Cl)=CC(=C2N1)C(F)(F)F
C14H12ClF3N2O2
null
null
3-acetyl-6-chloro-2-(ethylamino)-8-(trifluoromethyl)-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C20H22OSi/c1-5-20(21-22(2,3)4)19-15-13-18(14-16-19)12-11-17-9-7-6-8-10-17/h5-10,13-16H,1-4H3
BEQLKFYUXAMHNX-UHFFFAOYSA-N
CC=C(O[Si](C)(C)C)C1=CC=C(C=C1)C#CC1=CC=CC=C1
C20H22OSi
null
null
trimethyl({1-[4-(2-phenylethynyl)phenyl]prop-1-en-1-yl}oxy)silane
null
null
null
InChI=1S/C12H17N3O5.C6H8O7/c1-3-13(4-2)7-8-20-12-6-5-10(14(16)17)9-11(12)15(18)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9H,3-4,7-8H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
BEQPCBYVXVNYEI-UHFFFAOYSA-N
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O
C18H25N3O12
null
null
2-hydroxypropane-1,2,3-tricarboxylic acid; [2-(2,4-dinitrophenoxy)ethyl]diethylamine
null
null
null
InChI=1S/C24H22ClN5O2/c1-5-13-29(19-8-6-7-18(25)15-19)22-27-12-10-20(28-22)17-9-11-26-21(14-17)30-16(2)24(3,4)32-23(30)31/h1,6-12,14-16H,13H2,2-4H3
BEQPZRUUIKUBSE-UHFFFAOYSA-N
CC1N(C(=O)OC1(C)C)C1=CC(=CC=N1)C1=NC(=NC=C1)N(CC#C)C1=CC(Cl)=CC=C1
C24H22ClN5O2
null
null
3-(4-{2-[(3-chlorophenyl)(prop-2-yn-1-yl)amino]pyrimidin-4-yl}pyridin-2-yl)-4,5,5-trimethyl-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C24H18F4N8O3S/c1-2-40(38,39)22-19(32-18-6-3-13(10-35(18)22)20-29-8-15(25)9-30-20)17-12-34(16-4-5-16)23(33-21(17)37)36-11-14(7-31-36)24(26,27)28/h3,6-12,16H,2,4-5H2,1H3
BEQQBIJLFPNRRW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=NC=C(F)C=N1)C1=CN(C2CC2)C(=NC1=O)N1C=C(C=N1)C(F)(F)F
C24H18F4N8O3S
null
null
1-cyclopropyl-5-[3-(ethanesulfonyl)-6-(5-fluoropyrimidin-2-yl)imidazo[1,2-a]pyridin-2-yl]-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C26H26F2N6OS2/c1-15-11-20(25(27)28)31-34(15)14-23(36)33-10-9-17(13-33)19-7-4-8-21(29-19)32(2)26(37)18-6-3-5-16-12-22(35)30-24(16)18/h3-8,11,17,25H,9-10,12-14H2,1-2H3,(H,30,35)
BEQVZYSDBKDNIU-UHFFFAOYSA-N
CN(C(=S)C1=C2NC(=O)CC2=CC=C1)C1=CC=CC(=N1)C1CCN(C1)C(=S)CN1N=C(C=C1C)C(F)F
C26H26F2N6OS2
null
null
N-[6-(1-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]ethanethioyl}pyrrolidin-3-yl)pyridin-2-yl]-N-methyl-2-oxo-2,3-dihydro-1H-indole-7-carbothioamide
null
null
null
InChI=1S/C13H7Cl3N4OS/c1-6-8(4-20-22-6)11-12(10(16)9(15)5-17-11)21-13-18-2-7(14)3-19-13/h2-5H,1H3
BEQWTASFXSJWBY-UHFFFAOYSA-N
CC1=C(C=NS1)C1=C(OC2=NC=C(Cl)C=N2)C(Cl)=C(Cl)C=N1
C13H7Cl3N4OS
null
null
5-chloro-2-{[4,5-dichloro-2-(5-methyl-1,2-thiazol-4-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C43H63N13O15/c1-3-21(2)34(46)41(68)52-25(13-23-16-47-20-48-23)36(63)50-26(14-32(44)60)37(64)53-28(17-57)39(66)49-24(12-22-8-5-4-6-9-22)35(62)54-29(18-58)42(69)56-11-7-10-31(56)40(67)51-27(15-33(45)61)38(65)55-30(19-59)43(70)71/h4-6,8-9,16,20-21,24-31,34,57-59H,3,7,10-15,17-19,46H2,1-2H3,(H2,44,60)(H2,45,61)(H,...
BEQWTOSLXRNEFP-FIVZXJIFSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(O)=O
C43H63N13O15
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C25H28ClF4NS2/c1-4-9-17(3)21(10-5-2)33-23(15-16-32-22-14-8-12-19(27)24(22)26)31-20-13-7-6-11-18(20)25(28,29)30/h6-8,11-17,21H,4-5,9-10H2,1-3H3/b16-15+,31-23?
BEQXDAHLKFUSQF-RGAWMJJGSA-N
CCCC(C)C(CCC)SC(\C=C\SC1=C(Cl)C(F)=CC=C1)=NC1=C(C=CC=C1)C(F)(F)F
C25H28ClF4NS2
null
null
(2E)-3-[(2-chloro-3-fluorophenyl)sulfanyl]-1-[(5-methyloctan-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H22ClN3O3/c1-12-19(26-17-6-5-15(25-4)11-16(17)20)18(22(3)21-12)14-7-9-23(10-8-14)13(2)24/h5-7,11H,8-10H2,1-4H3
BEQXNFOCOJVWLD-UHFFFAOYSA-N
COC1=CC(Cl)=C(OC2=C(N(C)N=C2C)C2=CCN(CC2)C(C)=O)C=C1
C19H22ClN3O3
null
null
1-{4-[4-(2-chloro-4-methoxyphenoxy)-1,3-dimethyl-1H-pyrazol-5-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethan-1-one
null
null
null
InChI=1S/C35H37N7O4S/c1-23-29(47-31(38-23)25-9-6-14-36-19-25)34(45)41-16-11-26(28(20-41)24-7-4-3-5-8-24)32(43)40-17-12-35(46,13-18-40)21-42-22-37-30-27(33(42)44)10-15-39(30)2/h3-10,14-15,19,22,26,28,46H,11-13,16-18,20-21H2,1-2H3/t26-,28+/m1/s1
BEQYJPJICCCQOT-IAPPQJPRSA-N
CC1=C(SC(=N1)C2=CN=CC=C2)C(=O)N3CC[C@H]([C@@H](C3)C4=CC=CC=C4)C(=O)N5CCC(CC5)(CN6C=NC7=C(C6=O)C=CN7C)O
C35H37N7O4S
CC1=C(SC(=N1)C2=CN=CC=C2)C(=O)N3CCC(C(C3)C4=CC=CC=C4)C(=O)N5CCC(CC5)(CN6C=NC7=C(C6=O)C=CN7C)O
3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
3-({4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl}methyl)-7-methyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C17H21NO/c1-17(2,3)13-9-6-8-12-15(13)18-14-10-5-4-7-11(14)16(12)19/h6,8-9H,4-5,7,10H2,1-3H3,(H,18,19)
BEQYVAPUSKFJTH-UHFFFAOYSA-N
CC(C)(C)C1=C2NC3=C(CCCC3)C(=O)C2=CC=C1
C17H21NO
CC(C)(C)c1cccc2c(=O)c3c([nH]c12)CCCC3
5-tert-butyl-2,3,4,10-tetrahydro-1H-acridin-9-one
5-tert-butyl-1,2,3,4,9,10-hexahydroacridin-9-one
{"alternativeParents":["CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000274","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C14H14ClNO6/c1-21-11(17)6-9(12(18)22-2)14(20)8-5-7(15)3-4-10(8)16-13(14)19/h3-5,9,20H,6H2,1-2H3,(H,16,19)/t9-,14+/m0/s1
BERBECAYGXJVAN-RFVULTAMSA-N
COC(=O)C[C@@H](C(=O)OC)[C@@]1(O)C(=O)NC2=CC=C(Cl)C=C12
C14H14ClNO6
null
null
1,4-dimethyl (2R)-2-[(3S)-5-chloro-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]butanedioate
null
null
null
InChI=1S/C35H58N10O13/c1-5-17(2)27(34(56)45-13-7-9-24(45)35(57)58)43-29(51)19(4)40-31(53)22(16-47)42-28(50)18(3)39-26(49)14-38-30(52)21(10-11-25(37)48)41-32(54)23-8-6-12-44(23)33(55)20(36)15-46/h17-24,27,46-47H,5-16,36H2,1-4H3,(H2,37,48)(H,38,52)(H,39,49)(H,40,53)(H,41,54)(H,42,50)(H,43,51)(H,57,58)/t17-,18-,19-,20-,21...
BERCMLMYUFMWFY-VGCAPAJMSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(O)=O
C35H58N10O13
null
null
(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]acetamido}propanamido]-3-hydroxypropanamido]propanamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C27H28F2N8O3S/c1-16-12-31-19-11-21(40-27(28)29)17(10-22(19)41-16)24-20(14-36(34-24)15-23(38)35-7-3-2-4-8-35)33-26(39)18-13-32-37-9-5-6-30-25(18)37/h5-6,9-11,13-14,16,27,31H,2-4,7-8,12,15H2,1H3,(H,33,39)/t16-/m0/s1
BERDXODXEVRKCA-INIZCTEOSA-N
C[C@H]1CNC2=CC(OC(F)F)=C(C=C2S1)C1=NN(CC(=O)N2CCCCC2)C=C1NC(=O)C1=C2N=CC=CN2N=C1
C27H28F2N8O3S
null
null
N-{3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-oxo-2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
null
null
null
InChI=1S/C18H15F6NO3S/c1-9-4-5-10(6-11(9)7-13(25-28-3)16(26)27-2)12-8-29-15(18(22,23)24)14(12)17(19,20)21/h4-6,8H,7H2,1-3H3/b25-13+
BERFVARVTONLLB-DHRITJCHSA-N
CO\N=C(/CC1=C(C)C=CC(=C1)C1=CSC(=C1C(F)(F)F)C(F)(F)F)C(=O)OC
C18H15F6NO3S
null
null
methyl (2E)-3-{5-[4,5-bis(trifluoromethyl)thiophen-3-yl]-2-methylphenyl}-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C26H22ClFN2O5S/c1-34-26(32)18-11-17(15-30-16-18)23(14-29)21(22-12-19(27)7-8-24(22)28)13-25(31)35-9-10-36(33)20-5-3-2-4-6-20/h2-8,11-12,15-16,21,23H,9-10,13H2,1H3/t21-,23-,36?/m1/s1
BERJJDRGUPSOIS-LPZSZRQKSA-N
COC(=O)C1=CC(=CN=C1)[C@@H](C#N)[C@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)C1=C(F)C=CC(Cl)=C1
C26H22ClFN2O5S
null
null
methyl 5-[(1S,2S)-4-[2-(benzenesulfinyl)ethoxy]-2-(5-chloro-2-fluorophenyl)-1-cyano-4-oxobutyl]pyridine-3-carboxylate
null
null
null
InChI=1S/C16H10F9N5O3S/c1-2-34(32,33)11-10(28-12-26-4-3-5-29(11)12)30-9(31)6-8(7-27-30)13(17,18)14(19,20)15(21,22)16(23,24)25/h3-7H,2H2,1H3
BERLNAWLEUWIRX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC=CN12)N1N=CC(=CC1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C16H10F9N5O3S
null
null
2-[3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C10H10N6.CHF3O3S.CH3.Pt.2H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2-1(3,4)8(5,6)7;;;;/h1-10H;(H,5,6,7);1H3;;;/q;;-1;+2;;/p-1/i;;1D;;;
BERMZKFAVVYADV-JYUHCRIGSA-M
[O-][S](=O)(=O)C(F)(F)F.[2H][CH2-][Pt+4]12([H-])([H-])[N]3=CC=CN3C(N3C=CC=[N]13)N1C=CC=[N]21
C12H15F3N6O3PtS
null
null
null
null
null
null
InChI=1S/C22H19BFN3O2S/c24-18-11-9-16(10-12-18)21(19-8-4-7-17-14-29-23(28)20(17)19)26-27-22(30)25-13-15-5-2-1-3-6-15/h1-12,28H,13-14H2,(H2,25,27,30)
BERNCHIDFAVWKF-UHFFFAOYSA-N
OB1OCC2=CC=CC(C(=NNC(=S)NCC3=CC=CC=C3)C3=CC=C(F)C=C3)=C12
C22H19BFN3O2S
null
null
3-benzyl-1-{[(4-fluorophenyl)(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-7-yl)methylidene]amino}thiourea
null
null
null
InChI=1S/C19H20N10O3/c1-5-12-7-6-8-15(29-19(30)28(3)26-27-29)13(12)10-32-18-21-11(2)16(23-25-18)14-9-20-17(31-4)24-22-14/h6-9H,5,10H2,1-4H3
BERNFLJASMMPID-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN=C(C(C)=N1)C1=NN=C(OC)N=C1
C19H20N10O3
null
null
1-[3-ethyl-2-({[6-(3-methoxy-1,2,4-triazin-6-yl)-5-methyl-1,2,4-triazin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H24F5N5O5S/c1-6-37(33,34)17-15(28-18-27-14(36-12(4)5)7-8-30(17)18)13-9-31(11(2)3)19(29-16(13)32)35-10-20(22,23)21(24,25)26/h7-9,11-12H,6,10H2,1-5H3
BERPSPIAAFVUBB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(OC(C)C)C=CN12)C1=CN(C(C)C)C(OCC(F)(F)C(F)(F)F)=NC1=O
C21H24F5N5O5S
null
null
5-[3-(ethanesulfonyl)-7-(propan-2-yloxy)imidazo[1,2-a]pyrimidin-2-yl]-2-(2,2,3,3,3-pentafluoropropoxy)-1-(propan-2-yl)-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H21NS2/c1-13-9-14(2)11-16(10-13)18-8-7-17-21-20(25-22(17)23-18)12-19(24-21)15-5-3-4-6-15/h7-12,15H,3-6H2,1-2H3
BERQLICRHAOECL-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1)C1=CC=C2C(SC3=C2SC(=C3)C2CCCC2)=N1
C22H21NS2
null
null
4-cyclopentyl-10-(3,5-dimethylphenyl)-3,7-dithia-9-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),4,8,10-pentaene
null
null
null
InChI=1S/C14H14ClF4N3OS/c1-7-10(21-22(2)12(7)14(17,18)19)11-9(16)6-8(15)13(20-11)24-5-4-23-3/h6H,4-5H2,1-3H3
BERQWAPKWYLBHI-UHFFFAOYSA-N
COCCSC1=NC(C2=NN(C)C(=C2C)C(F)(F)F)=C(F)C=C1Cl
C14H14ClF4N3OS
null
null
3-chloro-6-[1,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-fluoro-2-[(2-methoxyethyl)sulfanyl]pyridine
null
null
null
InChI=1S/C19H14F10N4O6S2/c1-3-32-8-9(10(34)7-12(32)39-41(37,38)19(28,29)17(23,24)18(25,26)27)13-14(40(35,36)4-2)33-6-5-11(16(20,21)22)30-15(33)31-13/h5-8H,3-4H2,1-2H3
BERSSWHYIIKIKO-UHFFFAOYSA-N
CCN1C=C(C2=C(N3C=CC(=NC3=N2)C(F)(F)F)[S](=O)(=O)CC)C(=O)C=C1O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
C19H14F10N4O6S2
null
null
5-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-1-ethyl-4-oxo-1,4-dihydropyridin-2-yl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
null
null
null
InChI=1S/C14H20O3Si/c1-9-7-12(10(2)15)14(17-18(4,5)6)13(8-9)11(3)16/h7-8H,1-6H3
BERXGNVJOJFEJW-UHFFFAOYSA-N
CC1=CC(=C(C(=C1)C(=O)C)O[Si](C)(C)C)C(=O)C
C14H20O3Si
CC1=CC(=C(C(=C1)C(=O)C)O[Si](C)(C)C)C(=O)C
1-(3-acetyl-5-methyl-2-trimethylsilyloxyphenyl)ethanone
1-{3-acetyl-5-methyl-2-[(trimethylsilyl)oxy]phenyl}ethan-1-one
{"alternativeParents":["CHEMONTID:0000119","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001091","CHEMONTID:0004479","CHEMONTID:0003998","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"]...
null
null
InChI=1S/C18H17ClF3N3O/c1-4-15(17(26)23-2)25(3)13-7-5-6-11(8-13)14-9-12(18(20,21)22)10-16(19)24-14/h4-10H,1-3H3,(H,23,26)/b15-4-
BERZKJPYWUIGLN-TVPGTPATSA-N
CNC(=O)C(=C\C)\N(C)C1=CC=CC(=C1)C1=CC(=CC(Cl)=N1)C(F)(F)F
C18H17ClF3N3O
null
null
(2Z)-2-({3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]phenyl}(methyl)amino)-N-methylbut-2-enamide
null
null
null
InChI=1S/C24H23FN6O2/c1-11-6-17-20(26-8-11)23(30-19-13-4-2-12(3-5-13)18(19)24(32)33)31-22(29-17)16-10-28-21-15(16)7-14(25)9-27-21/h6-10,12-13,18-19H,2-5H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t12?,13?,18-,19-/m0/s1
BESBQOIHSSWQPR-IBYVOGSZSA-N
CC1=CC2=C(N=C1)C(N[C@H]1C3CCC(CC3)[C@@H]1C(O)=O)=NC(=N2)C1=CNC2=NC=C(F)C=C12
C24H23FN6O2
Cc1cnc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc2c1
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
(2S,3S)-3-[(2-{5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
null
null
null
InChI=1S/C20H14N4O2/c1-2-8-16-14(7-1)15(11-22-16)20-24-23-18(26-20)12-25-17-9-3-5-13-6-4-10-21-19(13)17/h1-11,22H,12H2
BESFEHKDOYJQFA-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=CN2)C3=NN=C(O3)COC4=CC=CC5=C4N=CC=C5
C20H14N4O2
C1=CC=C2C(=C1)C(=CN2)C3=NN=C(O3)COC4=CC=CC5=C4N=CC=C5
2-(1H-indol-3-yl)-5-(quinolin-8-yloxymethyl)-1,3,4-oxadiazole
8-{[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]methoxy}quinoline
null
null
null
InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-12-14(11-17)10-9-13-7-5-4-6-8-13/h4-8,14H,9-10,12H2,1-3H3,(H,18,19)/t14-/m0/s1
BESFIFMHPCVTOU-AWEZNQCLSA-N
CC(C)(C)OC(=O)NC[C@@H](CCC1=CC=CC=C1)C#N
C16H22N2O2
null
null
tert-butyl N-[(2R)-2-cyano-2-(2-phenylethyl)ethyl]carbamate
null
null
null
InChI=1S/C22H22ClF3N6O2/c1-4-17(13-7-5-9-18-14(13)11-20(23)30(18)2)27-34-12-15-16(22(24,25)26)8-6-10-19(15)32-21(33)31(3)28-29-32/h5-10,20H,4,11-12H2,1-3H3
BESFIWRKURJYTN-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1C(F)(F)F)N1N=NN(C)C1=O)C1=C2CC(Cl)N(C)C2=CC=C1
C22H22ClF3N6O2
null
null
1-{2-[({[1-(2-chloro-1-methyl-2,3-dihydro-1H-indol-4-yl)propylidene]amino}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H23N5/c1-24-11-13-26(14-12-24)23-20-16-8-4-6-10-18(16)25(2)21-19(20)15-7-3-5-9-17(15)22-21/h3-10,23H,11-14H2,1-2H3
BESFUIXFDPJBKP-UHFFFAOYSA-N
CN1CCN(CC1)NC1=C2C(=NC3=CC=CC=C23)N(C)C2=CC=CC=C12
C21H23N5
null
null
4-methyl-N-{5-methyl-5H-indolo[2,3-b]quinolin-11-yl}piperazin-1-amine
null
null
null
InChI=1S/C22H16N4O2S2/c27-18-9-7-14-10-15(6-8-16(14)24-18)17-11-29-22(25-17)26-21(28)20-19(23-12-30-20)13-4-2-1-3-5-13/h1-6,8,10-12H,7,9H2,(H,24,27)(H,25,26,28)
BESHIUKGMJZWHF-UHFFFAOYSA-N
O=C(NC1=NC(=CS1)C1=CC=C2NC(=O)CCC2=C1)C1=C(N=CS1)C1=CC=CC=C1
C22H16N4O2S2
C1CC(=O)NC2=C1C=C(C=C2)C3=CSC(=N3)NC(=O)C4=C(N=CS4)C5=CC=CC=C5
N-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazole-5-carboxamide
N-[4-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C28H32N6O5S/c1-21-5-7-24(8-6-21)40(35,36)39-16-15-38-23-4-2-3-22(17-23)33-28-25-18-27(30-19-26(25)31-20-32-28)29-9-10-34-11-13-37-14-12-34/h2-8,17-20H,9-16H2,1H3,(H,29,30)(H,31,32,33)
BESMKSZHCUENAP-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=CC(=C2)NC3=NC=NC4=CN=C(C=C43)NCCN5CCOCC5
C28H32N6O5S
CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=CC(=C2)NC3=NC=NC4=CN=C(C=C43)NCCN5CCOCC5
2-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]ethyl 4-methylbenzenesulfonate
2-{3-[(6-{[2-(morpholin-4-yl)ethyl]amino}pyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy}ethyl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C17H14FN3O2S/c1-22-15-6-5-14-16(20-15)24-17-19-13(10-21(14)17)11-3-2-4-12(9-11)23-8-7-18/h2-6,9-10H,7-8H2,1H3/i18-1
BESMSABAFHKUCU-SQZVAGKESA-N
COC1=NC2=C(C=C1)N3C=C(N=C3S2)C4=CC(=CC=C4)OCC[18F]
C17H14FN3O2S
COC1=NC2=C(C=C1)N3C=C(N=C3S2)C4=CC(=CC=C4)OCCF
4-[3-(2-(18F)fluoroethoxy)phenyl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
4-{3-[2-(¹⁸F)fluoroethoxy]phenyl}-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene
{"intermediateNodes":["CHEMONTID:0002310"],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents"...
{"us":2}
null
InChI=1S/C18H20N2O3/c1-6-12-23-19-14(2)17(20-22-5)16-9-7-8-15(13-16)10-11-18(3,4)21/h1,7-9,13,21H,12H2,2-5H3
BESNBLVDWXMRIN-UHFFFAOYSA-N
CON=C(C(C)=NOCC#C)C1=CC(=CC=C1)C#CC(C)(C)O
C18H20N2O3
null
null
2-methyl-4-[3-(5-methyl-2,7-dioxa-3,6-diazadeca-3,5-dien-9-yn-4-yl)phenyl]but-3-yn-2-ol
null
null
null
InChI=1S/C25H36N2O5/c1-24(2,3)19-10-17(11-20(14-19)25(16-31-5)6-8-32-9-7-25)18(13-23(29)30)12-21-15-22(28)27(4)26-21/h10-11,14-15,18,28H,6-9,12-13,16H2,1-5H3,(H,29,30)
BESOHWMQHXEDDJ-UHFFFAOYSA-N
COCC1(CCOCC1)C1=CC(=CC(=C1)C(C)(C)C)C(CC(O)=O)CC1=NN(C)C(O)=C1
C25H36N2O5
null
null
3-{3-tert-butyl-5-[4-(methoxymethyl)oxan-4-yl]phenyl}-4-(5-hydroxy-1-methyl-1H-pyrazol-3-yl)butanoic acid
null
null
null
InChI=1S/C27H44O4S/c1-16(32-12-6-10-25(2,3)31)24-22(29)15-21-19-8-7-17-13-18(28)14-23(30)27(17,5)20(19)9-11-26(21,24)4/h7-8,16,18,20-24,28-31H,6,9-15H2,1-5H3/t16-,18-,20+,21+,22+,23+,24+,26+,27+/m1/s1
BESPPJJZBSKNLG-MKHMFARCSA-N
C[C@H]([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C)O)SCCCC(C)(C)O
C27H44O4S
CC(C1C(CC2C1(CCC3C2=CC=C4C3(C(CC(C4)O)O)C)C)O)SCCCC(C)(C)O
(1S,3R,9S,10R,13S,14R,16S,17R)-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol
(1R,2S,3aR,7R,9S,9aR,9bS,11aS)-1-[(1R)-1-[(4-hydroxy-4-methylpentyl)sulfanyl]ethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-2,7,9-triol
null
{"ep":2,"us":1}
null
InChI=1S/C23H19ClFN5O3/c1-5-7-15-8-6-9-18(30-23(31)29(4)27-28-30)17(15)12-32-19-11-13(2)16(10-14(19)3)22-26-21(25)20(24)33-22/h6,8-11H,12H2,1-4H3
BESRAOXAKUEBSH-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=NC(F)=C(Cl)O2)C(C)=C1
C23H19ClFN5O3
null
null
1-(2-{[4-(5-chloro-4-fluoro-1,3-oxazol-2-yl)-2,5-dimethylphenoxy]methyl}-3-(prop-1-yn-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H30N2O2/c1-3-12-31(13-4-1)34-17-9-19-36(28-34)49(37-20-10-18-35(29-37)32-14-5-2-6-15-32)38-25-27-42-41(30-38)45-40(22-11-23-43(45)50-42)47-48-46-39-21-8-7-16-33(39)24-26-44(46)51-47/h1-30H
BESSOBJTKRQPBR-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC4=C(C=C3)OC5=CC=CC(=C54)C6=NC7=C(O6)C=CC8=CC=CC=C87)C9=CC=CC(=C9)C1=CC=CC=C1
C47H30N2O2
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC4=C(C=C3)OC5=CC=CC(=C54)C6=NC7=C(O6)C=CC8=CC=CC=C87)C9=CC=CC(=C9)C1=CC=CC=C1
9-benzo[e][1,3]benzoxazol-2-yl-N,N-bis(3-phenylphenyl)dibenzofuran-2-amine
N,N-bis({[1,1'-biphenyl]-3-yl})-13-{naphtho[1,2-d][1,3]oxazol-2-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C21H19Cl2FN2O4/c1-3-7-30-18(27)8-12(19-16(22)5-4-6-17(19)24)13(9-25)14-10-26-11-15(20(14)23)21(28)29-2/h4-6,10-13H,3,7-8H2,1-2H3/t12-,13+/m1/s1
BESTTXKNYYFTJG-OLZOCXBDSA-N
CCCOC(=O)C[C@H]([C@H](C#N)C1=CN=CC(C(=O)OC)=C1Cl)C1=C(Cl)C=CC=C1F
C21H19Cl2FN2O4
null
null
methyl 4-chloro-5-[(1S,2R)-2-(2-chloro-6-fluorophenyl)-1-cyano-4-oxo-4-propoxybutyl]pyridine-3-carboxylate
null
null
null
InChI=1S/C21H19ClN4O2/c1-28-19-6-3-14(9-17(19)22)11-26-21-15(4-7-20(24)27)12-25-18-5-2-13(10-23)8-16(18)21/h2-3,5-6,8-9,12H,4,7,11H2,1H3,(H2,24,27)(H,25,26)
BESVYAPIVKYXSL-UHFFFAOYSA-N
COC1=C(C=C(C=C1)CNC2=C3C=C(C=CC3=NC=C2CCC(=O)N)C#N)Cl
C21H19ClN4O2
COC1=C(C=C(C=C1)CNC2=C3C=C(C=CC3=NC=C2CCC(=O)N)C#N)Cl
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanamide
3-(4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-6-cyanoquinolin-3-yl)propanamide
{"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0002673","CHEMONTID:0002458","CHEMONTID:0000128","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000331","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:000034...
{"us":5}
null
InChI=1S/C18H13F3N2/c1-10-16(12-6-4-3-5-7-12)17(11(2)23-22-10)18-14(20)8-13(19)9-15(18)21/h3-9H,1-2H3
BESXZRZXLJBLLV-UHFFFAOYSA-N
CC1=C(C(=C(N=N1)C)C2=C(C=C(C=C2F)F)F)C3=CC=CC=C3
C18H13F3N2
CC1=C(C(=C(N=N1)C)C2=C(C=C(C=C2F)F)F)C3=CC=CC=C3
3,6-dimethyl-4-phenyl-5-(2,4,6-trifluorophenyl)pyridazine
3,6-dimethyl-4-phenyl-5-(2,4,6-trifluorophenyl)pyridazine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"substituents":["Phenylpyridazine","Halobenzene","Fluorobenzene","Benzenoid","Monocyclic benzene moiety","Aryl halide","Aryl fluoride...
{"ep":5,"us":15}
null
InChI=1S/C52H33NOS/c1-3-14-34(15-4-1)37-30-38(36-26-27-44-43-20-9-11-24-49(43)54-50(44)33-36)32-39(31-37)53(48-23-13-22-46-45-21-10-12-25-51(45)55-52(46)48)47-29-28-40(35-16-5-2-6-17-35)41-18-7-8-19-42(41)47/h1-33H
BESZATSASCHLHE-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C3=CC=CC=C32)N(C4=CC=CC5=C4SC6=CC=CC=C56)C7=CC(=CC(=C7)C8=CC9=C(C=C8)C1=CC=CC=C1O9)C1=CC=CC=C1
C52H33NOS
C1=CC=C(C=C1)C2=CC=C(C3=CC=CC=C32)N(C4=CC=CC5=C4SC6=CC=CC=C56)C7=CC(=CC(=C7)C8=CC9=C(C=C8)C1=CC=CC=C1O9)C1=CC=CC=C1
N-(3-dibenzofuran-3-yl-5-phenylphenyl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
N-(5-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-[1,1'-biphenyl]-3-yl)-N-(4-phenylnaphthalen-1-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C13H15N3O/c1-17-16-7-6-12-10(8-16)13(14)9-4-2-3-5-11(9)15-12/h2-5H,6-8H2,1H3,(H2,14,15)
BESZKGJILFFLGT-UHFFFAOYSA-N
CON1CCC2=NC3=C(C=CC=C3)C(N)=C2C1
C13H15N3O
null
null
2-methoxy-1H,2H,3H,4H-benzo[b]1,6-naphthyridin-10-amine
null
null
null
InChI=1S/C18H19FN2O2/c19-15-4-5-17(12-2-1-3-13(8-12)18(20)22)14(9-15)11-23-16-6-7-21-10-16/h1-5,8-9,16,21H,6-7,10-11H2,(H2,20,22)/t16-/m0/s1
BETIANLMODQOLF-INIZCTEOSA-N
NC(=O)C1=CC=CC(=C1)C1=C(CO[C@H]2CCNC2)C=C(F)C=C1
C18H19FN2O2
NC(=O)C1=CC=CC(=C1)C1=C(COC2CCNC2)C=C(F)C=C1
3-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzamide
4'-fluoro-2'-{[(3S)-pyrrolidin-3-yloxy]methyl}-[1,1'-biphenyl]-3-carboxamide
null
{"ca":1,"us":1}
null
InChI=1S/C3H8.CF3.Fe/c1-3-2;2-1(3)4;/h3H2,1-2H3;;/q;-1;+2
BETIEBRSZIXHNO-UHFFFAOYSA-N
CC[CH2]1[H][Fe++]1[C-](F)(F)F
C4H8F3Fe
null
null
null
null
null
null
InChI=1S/C20H19N5O4/c1-12-8-14(24(3)22-12)11-29-18-5-4-13(25(27)28)9-16(18)17-10-23(2)20(26)19-15(17)6-7-21-19/h4-10,21H,11H2,1-3H3
BETJDGRNORNNMV-UHFFFAOYSA-N
CN1N=C(C)C=C1COC1=C(C=C(C=C1)[N](=O)=O)C1=CN(C)C(=O)C2=C1C=CN2
C20H19N5O4
CC1=NN(C(=C1)COC2=C(C=C(C=C2)[N+](=O)[O-])C3=CN(C(=O)C4=C3C=CN4)C)C
4-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
4-{2-[(1,3-dimethyl-1H-pyrazol-5-yl)methoxy]-5-nitrophenyl}-6-methyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
{"alternativeParents":["CHEMONTID:0004671","CHEMONTID:0000213","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004612","CHEMONTID:0001160","CHEMONTID:0000128","CHEMONTID:0000090","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:000394...
{"cn":1,"jp":1,"tw":1,"us":3,"wo":1}
null
InChI=1S/C18H15Cl2N7O2/c1-10(24-17(28)15-11(19)4-3-7-22-15)16(29-2)12-5-6-14(13(8-21)25-12)27-9-23-18(20)26-27/h3-7,9-10,16H,1-2H3,(H,24,28)
BETKONMUZPZSIW-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(Cl)C=CC=N1)C1=NC(C#N)=C(C=C1)N1C=NC(Cl)=N1
C18H15Cl2N7O2
null
null
3-chloro-N-{1-[5-(3-chloro-1H-1,2,4-triazol-1-yl)-6-cyanopyridin-2-yl]-1-methoxypropan-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C17H17ClN2O2/c1-3-8-19-15-10(2)12(6-7-14(15)18)16(21)13-9-20-22-17(13)11-4-5-11/h3,6-7,9,11,19H,1,4-5,8H2,2H3
BETNCKQCFZQYNE-UHFFFAOYSA-N
CC1=C(C=CC(Cl)=C1NCC=C)C(=O)C1=C(ON=C1)C1CC1
C17H17ClN2O2
null
null
6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methyl-N-(prop-2-en-1-yl)aniline
null
null
null
InChI=1S/C37H54Br2N6O8/c1-11-12-18-23(27(46)31(49)40-20(2)29(47)42-25(32(50)44(9)10)21-16-14-13-15-17-21)41-30(48)26-24-22(37(24,38)39)19-45(26)33(51)28(35(3,4)5)43-34(52)53-36(6,7)8/h13-17,20,22-26,28H,11-12,18-19H2,1-10H3,(H,40,49)(H,41,48)(H,42,47)(H,43,52)/t20-,22-,23?,24-,25-,26-,28+/m0/s1
BETQKHYTOXNECB-SYJNXKEUSA-N
[H][C@]12CN([C@H](C(=O)NC(CCCC)C(=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N(C)C)C3=CC=CC=C3)[C@@]1([H])C2(Br)Br)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
C37H54Br2N6O8
null
null
tert-butyl N-[(2S)-1-[(1S,2S,5R)-6,6-dibromo-2-[(1-{[(1S)-1-{[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}ethyl]carbamoyl}-1-oxohexan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
null
null
null
InChI=1S/C23H27F2N5O4/c1-6-30-11-9-15(29-30)18-17(32-3)12-16(28-23(18)34-5)20(33-4)13(2)27-22(31)19-14(21(24)25)8-7-10-26-19/h7-13,20-21H,6H2,1-5H3,(H,27,31)
BETSRMDNEXEZBD-UHFFFAOYSA-N
CCN1C=CC(=N1)C1=C(OC)N=C(C=C1OC)C(OC)C(C)NC(=O)C1=C(C=CC=N1)C(F)F
C23H27F2N5O4
null
null
3-(difluoromethyl)-N-{1-[5-(1-ethyl-1H-pyrazol-3-yl)-4,6-dimethoxypyridin-2-yl]-1-methoxypropan-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C22H17ClF3N5OS/c1-11-10-31(30-12(11)2)20-16(23)8-14(9-27-20)15-6-4-5-7-17(15)29-21(32)18-19(22(24,25)26)28-13(3)33-18/h4-10H,1-3H3,(H,29,32)
BETUQZUNAPEIAP-UHFFFAOYSA-N
CC1=NC(=C(S1)C(=O)NC1=C(C=CC=C1)C1=CN=C(N2C=C(C)C(C)=N2)C(Cl)=C1)C(F)(F)F
C22H17ClF3N5OS
null
null
N-{2-[5-chloro-6-(3,4-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]phenyl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C27H26N2O4/c1-27(15-23-16-33-17-24(25(30)28-32)29(23)26(27)31)22-13-11-21(12-14-22)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-14,23-24,32H,15-17H2,1H3,(H,28,30)/t23-,24+,27-/m0/s1
BETWADIUSDJYIQ-XFAFFCHDSA-N
[H][C@@]12C[C@](C)(C(=O)N1[C@H](COC2)C(=O)NO)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C27H26N2O4
[H]C12CC(C)(C(=O)N1C(COC2)C(=O)NO)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1
null
(4R,7S,8aS)-7-(4-{[1,1'-biphenyl]-4-yl}phenyl)-N-hydroxy-7-methyl-6-oxo-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-4-carboxamide
null
null
null
InChI=1S/C14H8F4N4O2S/c1-7-3-20-13(21-4-7)23-9-2-8(24-14(16,17)18)5-19-10(9)11-12(15)22-6-25-11/h2-6H,1H3
BEUDPRMBVBJMAC-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=CC(OC(F)(F)F)=C2)C2=C(F)N=CS2)N=C1
C14H8F4N4O2S
null
null
2-{[2-(4-fluoro-1,3-thiazol-5-yl)-5-(trifluoromethoxy)pyridin-3-yl]oxy}-5-methylpyrimidine
null
null
null
InChI=1S/C18H17F3N2O3S/c1-8-5-6-9(2)15-11(8)12(17(26-4)27-15)13-14(24)10(3)22-23(16(13)25)7-18(19,20)21/h5-6,24H,7H2,1-4H3
BEUJAIYXBMGOBW-UHFFFAOYSA-N
COC1=C(C2=C(C)C=CC(C)=C2S1)C1=C(O)C(C)=NN(CC(F)(F)F)C1=O
C18H17F3N2O3S
null
null
5-hydroxy-4-(2-methoxy-4,7-dimethyl-1-benzothiophen-3-yl)-6-methyl-2-(2,2,2-trifluoroethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C25H22N8OS/c1-14-30-21(16-6-5-7-17(11-16)23-31-25(26)33-32-23)22(35-14)20(34)10-15-12-28-24(29-13-15)18-8-3-4-9-19(18)27-2/h3-9,11-13,27H,10H2,1-2H3,(H3,26,31,32,33)
BEUJWSLDVLRVIP-UHFFFAOYSA-N
CNC1=C(C=CC=C1)C1=NC=C(CC(=O)C2=C(N=C(C)S2)C2=CC(=CC=C2)C2=NN=C(N)N2)C=N1
C25H22N8OS
null
null
1-{4-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-2-methyl-1,3-thiazol-5-yl}-2-{2-[2-(methylamino)phenyl]pyrimidin-5-yl}ethan-1-one
null
null
null
InChI=1S/C19H35ClO/c1-2-18(21)19(20)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-17/h18,21H,2-16H2,1H3
BEUKUYMHZSCGSR-UHFFFAOYSA-N
CCC(O)C(Cl)=C1CCCCCCCCCCCCCC1
C19H35ClO
CCC(C(=C1CCCCCCCCCCCCCC1)Cl)O
1-chloro-1-cyclopentadecylidenebutan-2-ol
1-chloro-1-cyclopentadecylidenebutan-2-ol
{"alternativeparents":["CHEMONTID:0001661","CHEMONTID:0002863","CHEMONTID:0003905","CHEMONTID:0001516","CHEMONTID:0004150"],"class":"CHEMONTID:0002528","directparent":"CHEMONTID:0002608","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:...
null
null
InChI=1S/C25H21F5N6O4S/c1-13-4-3-5-19(36-24(37)35(2)33-34-36)18(13)12-38-23(39-22(26)27)32-31-21(40-25(28,29)30)17-10-15(14-6-7-14)11-20-16(17)8-9-41-20/h3-5,8-11,14,22H,6-7,12H2,1-2H3
BEUNHYHPRJAITH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OC(F)F)=NN=C(OC(F)(F)F)C2=C3C=CSC3=CC(=C2)C2CC2)C(C)=CC=C1
C25H21F5N6O4S
null
null
1-(2-{[({[(6-cyclopropyl-1-benzothiophen-4-yl)(trifluoromethoxy)methylidene]amino}imino)(difluoromethoxy)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C8H6Br2O5/c9-3-4(10)6-2(8(13)14)1(7(11)12)5(3)15-6/h3-6H,(H,11,12)(H,13,14)/t3-,4-,5-,6+/m1/s1
BEUPEZAOOQCNIN-KAZBKCHUSA-N
[H][C@]12O[C@]([H])([C@H](Br)[C@H]1Br)C(C(O)=O)=C2C(O)=O
C8H6Br2O5
[H]C12OC([H])(C(Br)C1Br)C(C(O)=O)=C2C(O)=O
null
(1R,4S,5S,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
null
null
null
InChI=1S/C19H21NO4S/c1-3-15(14-10-6-5-7-11-14)19(18(21)24-4-2)16-12-8-9-13-17(16)25(22,23)20-19/h5-13,15,20H,3-4H2,1-2H3/t15-,19-/m1/s1
BEUSDLGGRGXASS-DNVCBOLYSA-N
CCOC(=O)[C@@]1(N[S](=O)(=O)C2=CC=CC=C12)[C@H](CC)C1=CC=CC=C1
C19H21NO4S
null
null
ethyl (3R)-1,1-dioxo-3-[(1R)-1-phenylpropyl]-2,3-dihydro-1λ⁶,2-benzothiazole-3-carboxylate
null
null
null
InChI=1S/C18H14Cl2N2O3/c19-13-7-6-11(9-14(13)20)17-18(12-3-2-8-21-10-12)25-15(22-17)4-1-5-16(23)24/h2-3,6-10H,1,4-5H2,(H,23,24)
BEUUCAONAHLZDF-UHFFFAOYSA-N
C1=CC(=CN=C1)C2=C(N=C(O2)CCCC(=O)O)C3=CC(=C(C=C3)Cl)Cl
C18H14Cl2N2O3
C1=CC(=CN=C1)C2=C(N=C(O2)CCCC(=O)O)C3=CC(=C(C=C3)Cl)Cl
4-[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,3-oxazol-2-yl]butanoic acid
4-[4-(3,4-dichlorophenyl)-5-(pyridin-3-yl)-1,3-oxazol-2-yl]butanoic acid
null
null
null
InChI=1S/C19H18N2O3S/c1-12-9-13-3-4-15(14-5-8-25-11-14)17(13)10-16(12)18(20-22-2)19-21-24-7-6-23-19/h4-5,8-11H,3,6-7H2,1-2H3
BEUVTFYWESFEPR-UHFFFAOYSA-N
CON=C(C1=NOCCO1)C1=C(C)C=C2CC=C(C3=CSC=C3)C2=C1
C19H18N2O3S
null
null
[(5,6-dihydro-1,4,2-dioxazin-3-yl)[6-methyl-3-(thiophen-3-yl)-1H-inden-5-yl]methylidene](methoxy)amine
null
null
null
InChI=1S/C52H65N9O11/c1-3-31(2)45(52(71)72)59-50(69)42-21-12-24-60(42)43(62)30-55-49(68)41-20-13-25-61(41)51(70)40(27-33-16-8-5-9-17-33)58-48(67)39(26-32-14-6-4-7-15-32)57-47(66)38(22-23-44(63)64)56-46(65)36(53)28-34-29-54-37-19-11-10-18-35(34)37/h4-11,14-19,29,31,36,38-42,45,54H,3,12-13,20-28,30,53H2,1-2H3,(H,55,68)(H...
BEUZTTHZJBASJM-CENAJWRVSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(O)=O
C52H65N9O11
null
null
(4S)-4-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-{[(1S)-1-{[(2S)-1-[(2S)-2-({2-[(2S)-2-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C47H76N10O14S/c1-6-26(3)38(57-47(71)39(27(4)7-2)56-43(67)33(19-22-72-5)53-41(65)30-12-10-21-49-30)46(70)55-35(25-58)45(69)54-34(23-28-13-15-29(59)16-14-28)44(68)51-31(11-8-9-20-48)42(66)52-32(17-18-36(60)61)40(64)50-24-37(62)63/h13-16,26-27,30-35,38-39,49,58-59H,6-12,17-25,48H2,1-5H3,(H,50,64)(H,51,68)(H,52,66...
BEVHVTXADCSEJM-UTLHOIHVSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(O)=O
C47H76N10O14S
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S,3S)-3-methyl-2-[(2S,3S)-3-methyl-2-[(2S)-4-(methylsulfanyl)-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]pentanamido]pentanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-4-[(carboxymethyl)carbamoyl]butanoic acid
null
null
null
InChI=1S/C13H18N8O8S/c1-15-11(18-28-12(23)16-4-8(14)22)10-9-6(3-17-19(9)2)7-5-20(10)13(24)21(7)29-30(25,26)27/h3,7,10H,4-5H2,1-2H3,(H2,14,22)(H,15,18)(H,16,23)(H,25,26,27)/t7-,10-/m0/s1
BEVHWSPWGJMPCW-ONRUVPORSA-N
[H][C@]12C[N@]([C@H](\C(NC)=N\OC(=O)NCC(N)=O)C3=C1C=NN3C)C(=O)N2O[S](O)(=O)=O
C13H18N8O8S
null
null
[(1R,7S,8R)-7-[(Z)-N'-{[(carbamoylmethyl)carbamoyl]oxy}-N-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetraazatricyclo[6.2.1.0²,⁶]undeca-2(6),3-dien-10-yl]oxidanesulfonic acid
null
null
null
InChI=1S/C15H23F2N3O/c1-4-18-10-19-12-7-8-13(20-14(12)15(16)17)21-9-5-6-11(2)3/h7-8,10-11,15H,4-6,9H2,1-3H3,(H,18,19)
BEVIXIYPJUHPGS-UHFFFAOYSA-N
CCNC=NC1=C(N=C(OCCCC(C)C)C=C1)C(F)F
C15H23F2N3O
null
null
N'-[2-(difluoromethyl)-6-[(4-methylpentyl)oxy]pyridin-3-yl]-N-ethylmethanimidamide
null
null
null
InChI=1S/C16H18N2O3S/c1-10-7-14(20-3)13(11-5-6-22-9-11)8-12(10)15(18-21-4)16(19)17-2/h5-9H,1-4H3,(H,17,19)
BEVVWXGQWSRIDJ-UHFFFAOYSA-N
CNC(=O)C(=NOC)C1=CC(C2=CSC=C2)=C(OC)C=C1C
C16H18N2O3S
null
null
2-[4-methoxy-2-methyl-5-(thiophen-3-yl)phenyl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C9H15N3O2/c1-11(2)8(9(13)14)4-7-5-12(3)6-10-7/h5-6,8H,4H2,1-3H3,(H,13,14)/t8-/m0/s1
BEWKVQMKAYJXTI-QMMMGPOBSA-N
CN(C)[C@@H](CC1=CN(C)C=N1)C(O)=O
C9H15N3O2
CN1C=C(N=C1)CC(C(=O)O)N(C)C
(2S)-2-(dimethylamino)-3-(1-methylimidazol-4-yl)propanoic acid
(2S)-2-(dimethylamino)-3-(1-methyl-1H-imidazol-4-yl)propanoic acid
null
{"wo":1}
null
InChI=1S/C11H7FN2O3/c12-8-4-1-2-5-9(8)17-10-6-3-7-13-11(10)14(15)16/h1-7H
BEWLLIVPWATNQI-UHFFFAOYSA-N
FC1=C(OC2=C(N=CC=C2)[N](=O)=O)C=CC=C1
C11H7FN2O3
null
null
3-(2-fluorophenoxy)-2-nitropyridine
null
null
null
InChI=1S/C32H18ClFN4S/c33-32-37-30(19-7-2-1-3-8-19)36-31(38-32)21-14-15-23-25-11-5-12-26(29(25)39-27(23)18-21)24-13-6-16-35-28(24)20-9-4-10-22(34)17-20/h1-18H
BEWMCWHABHXYAJ-UHFFFAOYSA-N
FC1=CC=CC(=C1)C1=C(C=CC=N1)C1=C2SC3=CC(=CC=C3C2=CC=C1)C1=NC(Cl)=NC(=N1)C1=CC=CC=C1
C32H18ClFN4S
C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C3=CC4=C(C=C3)C5=C(S4)C(=CC=C5)C6=C(N=CC=C6)C7=CC(=CC=C7)F
2-chloro-4-[6-[2-(3-fluorophenyl)pyridin-3-yl]dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
2-chloro-4-{10-[2-(3-fluorophenyl)pyridin-3-yl]-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C21H17F5N6O4S/c1-10-11(2)37-28-17(10)12-7-8-16(27-18(12)36-21(24,25)26)34-9-13-14(32-20(33)31(3)29-30-32)5-4-6-15(13)35-19(22)23/h4-8,19H,9H2,1-3H3
BEWMMTXFSZWYBH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=NSC(C)=C3C)C(OC(F)(F)F)=N2)C(OC(F)F)=CC=C1
C21H17F5N6O4S
null
null
1-[3-(difluoromethoxy)-2-({[5-(4,5-dimethyl-1,2-thiazol-3-yl)-6-(trifluoromethoxy)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H22N2O4S2/c1-5-10-22-18(23)16(14(11-21-22)26-20(24)25-6-2)15-13-9-7-8-12(3)17(13)28-19(15)27-4/h7-9,11H,5-6,10H2,1-4H3
BEWSHERTUSJWKX-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)OCC)=C(C2=C(SC)SC3=C(C)C=CC=C23)C1=O
C20H22N2O4S2
CCCN1N=CC(OC(=O)OCC)=C(C2=C(SC)SC3=C(C)C=CC=C23)C1=O
null
ethyl 5-[7-methyl-2-(methylsulfanyl)-1-benzothiophen-3-yl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C27H37N3O5/c1-5-23(32)30(21-11-9-8-10-12-21)27(25(34)35-4)14-17-28(18-15-27)19-20-29-16-13-22(31)26(6-2,7-3)24(29)33/h8-13,16H,5-7,14-15,17-20H2,1-4H3
BEWULHNZVLWXHF-UHFFFAOYSA-N
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C=CC(=O)C(C3=O)(CC)CC)C(=O)OC
C27H37N3O5
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C=CC(=O)C(C3=O)(CC)CC)C(=O)OC
methyl 1-[2-(3,3-diethyl-2,4-dioxo-1-pyridinyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
methyl 1-[2-(3,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydropyridin-1-yl)ethyl]-4-(N-phenylpropanamido)piperidine-4-carboxylate
{"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0000285","CHEMONTID:0001934","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0003416","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0003487","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000060","...
{"us":2}
null
InChI=1S/C44H24Cl4N4.2C32H16N8.2Er/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12...
BEWWCJGFBYLFBZ-JMTKZKQUSA-N
[N-]123[Er+3]456789[N-]%10%11[Er+3]11%12%13%14%15[N]44=C%16C(C%17=CC=C(Cl)C=C%17)=C%10C=CC%11=C(C%10=CC=C(Cl)C=C%10)C%10=[N]51C(=C(C1=CC=C(C=C1)Cl)C2=CC=C3C(C1=CC=C(C=C1)Cl)=C4C=C%16)C=C%10.C1=2C(C3=NC4=[N]6C(C5=CC=CC=C45)=NC4=C5C=CC=CC5=C([N-]74)N=C4C5=CC=CC=C5C(N=C1[N-]83)=[N]94)=CC=CC=2.C1=2C(C3=NC4=[N]%12C(C5=CC=CC...
C108H56Cl4Er2N20
null
null
null
null
null
null
InChI=1S/C24H26F3N5O5/c1-31(2)21(37)19(35)30-23-9-7-13(8-10-23)12-32-20(36)17(33)16(29-22(23)32)18(34)28-11-14-5-3-4-6-15(14)24(25,26)27/h3-6,13,33H,7-12H2,1-2H3,(H,28,34)(H,30,35)
BEWWJMGSFQVMQT-UHFFFAOYSA-N
CN(C)C(=O)C(=O)NC12CCC(CC1)CN1C(=O)C(O)=C(N=C21)C(=O)NCC1=C(C=CC=C1)C(F)(F)F
C24H26F3N5O5
CN(C)C(=O)C(=O)NC12CCC(CC1)CN3C2=NC(=C(C3=O)O)C(=O)NCC4=CC=CC=C4C(F)(F)F
null
N'-[5-hydroxy-6-oxo-4-({[2-(trifluoromethyl)phenyl]methyl}carbamoyl)-3,7-diazatricyclo[7.2.2.0²,⁷]trideca-2,4-dien-1-yl]-N,N-dimethylethanediamide
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0001319","CHEMONTID:0004817","CHEMONTID:0000291","CHEMONTID:0004161","CHEMONTID:0000069","CHEMONTID:0003889","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0000...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C15H19ClF3N3O/c1-3-22(2)9-20-12-8-11(16)14(21-13(12)15(17,18)19)23-10-6-4-5-7-10/h8-10H,3-7H2,1-2H3
BEWWNRKTVGBREZ-UHFFFAOYSA-N
CCN(C)C=NC1=C(N=C(OC2CCCC2)C(Cl)=C1)C(F)(F)F
C15H19ClF3N3O
null
null
N'-[5-chloro-6-(cyclopentyloxy)-2-(trifluoromethyl)pyridin-3-yl]-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C26H17ClF6N2O4/c1-12-22(13-9-14(25(28,29)30)11-15(10-13)26(31,32)33)35(17-6-3-2-5-16(17)27)24(39)21(34-12)23(38)20-18(36)7-4-8-19(20)37/h2-3,5-6,9-11,36H,4,7-8H2,1H3
BEWWSYHXLLPYHY-UHFFFAOYSA-N
CC1=C(N(C(=O)C(=N1)C(=O)C1=C(O)CCCC1=O)C1=C(Cl)C=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C26H17ClF6N2O4
CC1=C(N(C(=O)C(=N1)C(=O)C1=C(O)CCCC1=O)C1=C(Cl)C=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
null
6-[3,5-bis(trifluoromethyl)phenyl]-1-(2-chlorophenyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-5-methyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C19H20N2O/c22-18-19(16-10-4-5-11-17(16)20-18)12-6-7-13-21(19)14-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,20,22)
BEWXKNJUZPZUED-UHFFFAOYSA-N
O=C1NC2=CC=CC=C2C11CCCCN1CC1=CC=CC=C1
C19H20N2O
null
null
1'-benzyl-1,2-dihydrospiro[indole-3,2'-piperidin]-2-one
null
null
null
InChI=1S/C16H7F9N4O/c17-14(18,19)8-4-27-13(28-5-8)30-11-2-1-3-26-12(11)29-6-9(15(20,21)22)10(7-29)16(23,24)25/h1-7H
BEWZDYZCPHVPHB-UHFFFAOYSA-N
FC(F)(F)C1=CN(C=C1C(F)(F)F)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=CC=N1
C16H7F9N4O
null
null
2-({2-[3,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]pyridin-3-yl}oxy)-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C57H43N/c1-57(2)54-31-15-14-28-51(54)52-37-36-47(39-55(52)57)58(45-34-32-41(33-35-45)40-18-6-3-7-19-40)46-25-16-24-44(38-46)56-49(43-22-10-5-11-23-43)29-17-30-53(56)50-27-13-12-26-48(50)42-20-8-4-9-21-42/h3-39H,1-2H3
BEXHDGCXLHZXOM-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC(=C1)C1=C(C=CC=C1C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1
C57H43N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC(=C1)C1=C(C=CC=C1C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1
null
N-[3-(3-{[1,1'-biphenyl]-2-yl}-[1,1'-biphenyl]-2-yl)phenyl]-N-{[1,1'-biphenyl]-4-yl}-9,9-dimethyl-9H-fluoren-2-amine
null
null
null
InChI=1S/C16H16N2O3.C14H18ClN3O2/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12;1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h3-11H,1-2H3,(H,17,19);4-9,12-13,19H,1-3H3/b18-15+;
BEXLSHLTAIVYSM-FLNCGGNMSA-N
CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1.CNC(=O)C(=N\OC)\C1=C(OC2=CC=CC=C2)C=CC=C1
C30H34ClN5O5
null
null
(2E)-2-(methoxyimino)-N-methyl-2-(2-phenoxyphenyl)acetamide; 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
null
null
null
InChI=1S/C25H35N3O3/c1-17-14-22(21-13-19(3)23(29)26(7)15-21)18(2)12-20(17)16-27-8-10-28(11-9-27)24(30)31-25(4,5)6/h12-15H,8-11,16H2,1-7H3
BEXPWDXJRWSNCO-UHFFFAOYSA-N
CC1=CC(=CN(C1=O)C)C2=CC(=C(C=C2C)CN3CCN(CC3)C(=O)OC(C)(C)C)C
C25H35N3O3
CC1=CC(=CN(C1=O)C)C2=CC(=C(C=C2C)CN3CCN(CC3)C(=O)OC(C)(C)C)C
tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate
tert-butyl 4-{[4-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-2,5-dimethylphenyl]methyl}piperazine-1-carboxylate
null
{"wo":1}
null
InChI=1S/C35H41N17O/c36-34-42-32(43-44-34)23-8-7-13-26(16-23)52-31-30(28(45-52)19-48-22-41-46-47-48)40-21-51(33(31)53)35-38-17-27(18-39-35)49-15-14-37-29(49)20-50(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h7-8,13-18,22,24-25,40H,1-6,9-12,19-21H2,(H3,36,42,43,44)
BEXRXXBNPYDFPG-UHFFFAOYSA-N
NC1=NN=C(N1)C1=CC=CC(=C1)N1N=C(CN2C=NN=N2)C2=C1C(=O)N(CN2)C1=NC=C(C=N1)N1C=CN=C1CN(C1CCCCC1)C1CCCCC1
C35H41N17O
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(5-{2-[(dicyclohexylamino)methyl]-1H-imidazol-1-yl}pyrimidin-2-yl)-3-[(1H-1,2,3,4-tetrazol-1-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C28H36N4O5S/c1-18(2)15-23(30-27(34)21-10-8-20(9-11-21)19(3)4)28(35)31-14-12-24-26(31)25(33)16-32(24)38(36,37)17-22-7-5-6-13-29-22/h5-11,13,18-19,23-24,26H,12,14-17H2,1-4H3,(H,30,34)
BEXSJKLDQZFWIM-UHFFFAOYSA-N
CC(C)CC(NC(=O)C1=CC=C(C=C1)C(C)C)C(=O)N1CCC2C1C(=O)CN2[S](=O)(=O)CC1=CC=CC=N1
C28H36N4O5S
CC(C)CC(NC(=O)C1=CC=C(C=C1)C(C)C)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)CC1=CC=CC=N1
N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-propan-2-ylbenzamide
N-(4-methyl-1-oxo-1-{6-oxo-4-[(pyridin-2-yl)methanesulfonyl]-octahydropyrrolo[3,2-b]pyrrol-1-yl}pentan-2-yl)-4-(propan-2-yl)benzamide
null
{"ca":1,"ep":1,"jp":1}
null
InChI=1S/C29H27NO4/c1-3-33-28(31)27(29(32)34-4-2)26(19-22-15-9-13-20-11-5-7-16-23(20)22)30-25-18-10-14-21-12-6-8-17-24(21)25/h5-18,30H,3-4,19H2,1-2H3
BEXVBVPMVKBGRW-UHFFFAOYSA-N
CCOC(=O)C(=C(CC1=CC=CC2=C1C=CC=C2)NC1=CC=CC2=C1C=CC=C2)C(=O)OCC
C29H27NO4
CCOC(=O)C(=C(CC1=CC=CC2=C1C=CC=C2)NC1=CC=CC2=C1C=CC=C2)C(=O)OCC
null
1,3-diethyl 2-[2-(naphthalen-1-yl)-1-[(naphthalen-1-yl)amino]ethylidene]propanedioate
null
null
null
InChI=1S/C19H24F3NO4S/c20-19(21,22)28(25,26)27-14-5-4-13-11-17-15-3-1-2-6-18(15,16(13)12-14)7-8-23(17)9-10-24/h4-5,12,15,17,24H,1-3,6-11H2/t15-,17+,18+/m0/s1
BEXXQIOFPJNUOJ-CGTJXYLNSA-N
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)OS(=O)(=O)C(F)(F)F)CCO
C19H24F3NO4S
C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)OS(=O)(=O)C(F)(F)F)CCO
[(1R,9R,10R)-17-(2-hydroxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
(1R,9R,10R)-17-(2-hydroxyethyl)-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl trifluoromethanesulfonate
null
{"wo":1}
null
InChI=1S/C14H10F3N3O5S2/c15-10-5-18-11(14(10,16)17)4-12(21)19(13(18)22)27-7-1-2-8(20(23)24)9(3-7)25-6-26/h1-4,10,26H,5-6H2
BEYDGLBIAPZXFA-UHFFFAOYSA-N
FC1CN2C(=CC(=O)N(SC3=CC(OCS)=C(C=C3)[N](=O)=O)C2=O)C1(F)F
C14H10F3N3O5S2
null
null
5,5,6-trifluoro-2-{[4-nitro-3-(sulfanylmethoxy)phenyl]sulfanyl}-1H,2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidine-1,3-dione
null
null
null
InChI=1S/C27H58O2P2.H2O/c1-5-9-13-17-22-30(28,23-18-14-10-6-2)26-21-27-31(29,24-19-15-11-7-3)25-20-16-12-8-4;/h5-27H2,1-4H3;1H2
BEYIOAFFNFAJDD-UHFFFAOYSA-N
O.CCCCCC[P](=O)(CCCCCC)CCC[P](=O)(CCCCCC)CCCCCC
C27H60O3P2
null
null
1-{[3-(dihexylphosphoryl)propyl](hexyl)phosphoryl}hexane hydrate
null
null
null
InChI=1S/C19H17BrN2O3/c1-2-5-18(23)25-12-17-21-16-7-4-3-6-15(16)19(24)22(17)14-10-8-13(20)9-11-14/h3-4,6-11H,2,5,12H2,1H3
BEYMCGTYDDVICO-UHFFFAOYSA-N
CCCC(=O)OCC1=NC2=CC=CC=C2C(=O)N1C1=CC=C(Br)C=C1
C19H17BrN2O3
null
null
[3-(4-bromophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]methyl butanoate
null
null
null
InChI=1S/C27H40FN3O3/c1-25(2,3)34-23(32)18-30-19-26(31(24(30)33)17-20-8-6-9-20)12-14-27(15-13-26,29(4)5)21-10-7-11-22(28)16-21/h7,10-11,16,20H,6,8-9,12-15,17-19H2,1-5H3/t26-,27+
BEYNVMDULYLUJW-MKPDMIMOSA-N
CN(C)[C@]1(CC[C@]2(CN(CC(=O)OC(C)(C)C)C(=O)N2CC2CCC2)CC1)C1=CC(F)=CC=C1
C27H40FN3O3
null
null
tert-butyl 2-[(5s,8s)-1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
null
null
null
InChI=1S/C25H29ClN4OS/c26-20-3-5-21(6-4-20)28-24(31)29-25(9-1-10-25)11-13-30-12-8-19(16-30)14-18-2-7-23-22(15-18)27-17-32-23/h2-7,15,17,19H,1,8-14,16H2,(H2,28,29,31)
BEYPWFNEHCDUQE-UHFFFAOYSA-N
ClC1=CC=C(NC(=O)NC2(CCN3CCC(CC4=CC=C5SC=NC5=C4)C3)CCC2)C=C1
C25H29ClN4OS
null
null
3-[1-(2-{3-[(1,3-benzothiazol-5-yl)methyl]pyrrolidin-1-yl}ethyl)cyclobutyl]-1-(4-chlorophenyl)urea
null
null
null
InChI=1S/C24H16F4N8O/c1-3-13-10-31-36(11-13)21-14(8-29)6-19(32-20(21)9-30)16-7-15(25)4-5-18(16)33-23(37)17-12-35(2)34-22(17)24(26,27)28/h4-7,10-12H,3H2,1-2H3,(H,33,37)
BEYQHELUBOERDX-UHFFFAOYSA-N
CCC1=CN(N=C1)C1=C(N=C(C=C1C#N)C1=C(NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CC(F)=C1)C#N
C24H16F4N8O
null
null
N-{2-[4,6-dicyano-5-(4-ethyl-1H-pyrazol-1-yl)pyridin-2-yl]-4-fluorophenyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C21H21F3N4O5S/c1-2-3-10-32-20(29)27-34(30,31)19-7-5-16(33-21(22,23)24)11-17(19)18-6-4-15(12-26-18)13-28-9-8-25-14-28/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,27,29)
BEYSFQYDMYWDRF-UHFFFAOYSA-N
CCCCOC(=O)N[S](=O)(=O)C1=C(C=C(OC(F)(F)F)C=C1)C1=CC=C(CN2C=CN=C2)C=N1
C21H21F3N4O5S
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(OC(F)(F)F)C=C1)C1=CC=C(CN2C=CN=C2)C=N1
butyl N-[2-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-4-(trifluoromethoxy)phenyl]sulfonylcarbamate
butyl N-(2-{5-[(1H-imidazol-1-yl)methyl]pyridin-2-yl}-4-(trifluoromethoxy)benzenesulfonyl)carbamate
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{"in":1,"wo":2}
CARBAMIC ACID, N-((2-(5-(1H-IMIDAZOL-1-YLMETHYL)-2-PYRIDINYL)-4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)-, BUTYL ESTER