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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/C16H12F4N4O/c1-9-5-10(2)14(24-13(3-4-23-24)16(18,19)20)12(6-9)25-15-21-7-11(17)8-22-15/h3-8H,1-2H3
BDHDVJUXPRVRGE-UHFFFAOYSA-N
CC1=CC(OC2=NC=C(F)C=N2)=C(N2N=CC=C2C(F)(F)F)C(C)=C1
C16H12F4N4O
CC1=CC(OC2=NC=C(F)C=N2)=C(N2N=CC=C2C(F)(F)F)C(C)=C1
null
2-{3,5-dimethyl-2-[5-(trifluoromethyl)-1H-pyrazol-1-yl]phenoxy}-5-fluoropyrimidine
null
null
null
InChI=1S/C15H18ClN5O4/c1-8(2)24-14-18-13(19-15(20-14)25-9(3)4)17-11-6-5-10(16)7-12(11)21(22)23/h5-9H,1-4H3,(H,17,18,19,20)
BDHHDFVTVAGFST-UHFFFAOYSA-N
CC(C)OC1=NC(OC(C)C)=NC(NC2=C(C=C(Cl)C=C2)[N](=O)=O)=N1
C15H18ClN5O4
null
null
N-(4-chloro-2-nitrophenyl)-4,6-bis(propan-2-yloxy)-1,3,5-triazin-2-amine
null
null
null
InChI=1S/C22H22ClN7O3/c1-4-14-7-6-8-17(30-22(31)29(3)27-28-30)15(14)13-33-18-10-9-16(25-20(18)23)21-24-12-11-19(26-21)32-5-2/h6-12H,4-5,13H2,1-3H3
BDHHEMNNZOPJDG-UHFFFAOYSA-N
CCOC1=NC(=NC=C1)C1=NC(Cl)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1
C22H22ClN7O3
null
null
1-[2-({[2-chloro-6-(4-ethoxypyrimidin-2-yl)pyridin-3-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H10BrIN2O4S/c1-4-8-5-6-9-10(7-8)26-14(18)11(9)12-13(25-17(23)24-3)15(19)20-21(2)16(12)22/h1,5-7H,2-3H3
BDHIHRWAQKRGLU-UHFFFAOYSA-N
COC(=O)OC1=C(C2=C(Br)SC3=CC(=CC=C23)C#C)C(=O)N(C)N=C1I
C17H10BrIN2O4S
null
null
5-(2-bromo-6-ethynyl-1-benzothiophen-3-yl)-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C26H24P2.C4F6.Ni/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;5-3(6,7)1-2-4(8,9)10;/h1-20H,21-22H2;;
BDHJVUIUQRKTAE-UHFFFAOYSA-N
FC(F)(F)[C]1#[C](C(F)(F)F)[Ni]11[P](CC[P]1(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:19,21,26,28,33,35,40,42,t:17,24,31,38,(1.54,7.2,;1.54,8.74,;,8.74,;1.54,10.28,;3.08,8.74,;4.41,9.51,;5.18,10.85,;3.85,11.62,;5.95,12.18,;6.52,10.08,;5.18,6.64,;7.49,5.14,;7.81,3.64,;6.47,2.87,;5.33,3.9,;3.99,4.67,;2.66,3.9,;1...
C30H24F6NiP2
null
null
null
null
null
null
InChI=1S/C52H32N2O/c1-2-15-36(16-3-1)53-45-22-8-6-18-38(45)42-31-34(27-29-46(42)53)35-28-30-47-43(32-35)51-39(40-21-12-26-50-52(40)41-19-7-9-25-49(41)55-50)20-11-24-48(51)54(47)44-23-10-14-33-13-4-5-17-37(33)44/h1-32H
BDHJXCQADULNEK-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=C2C(=CC=C1)N(C1=CC=C(C=C21)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
C52H32N2O
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=C2C(=CC=C1)N(C1=CC=C(C=C21)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
null
9-(naphthalen-1-yl)-5-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-9'-phenyl-9H,9'H-3,3'-bicarbazole
null
null
null
InChI=1S/C12H10S7/c1-13-11-12(14-2)19-10(18-11)8-4-3-7(17-8)9-15-5-6-16-9/h3-6H,1-2H3
BDHLSIFBJIEFGO-UHFFFAOYSA-N
CSC1=C(SC(=C2C=CC(=C3SC=CS3)S2)S1)SC
C12H10S7
CSC1=C(SC(=C2C=CC(=C3SC=CS3)S2)S1)SC
2-[5-(1,3-dithiol-2-ylidene)thiophen-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
2-[5-(2H-1,3-dithiol-2-ylidene)-2,5-dihydrothiophen-2-ylidene]-4,5-bis(methylsulfanyl)-2H-1,3-dithiole
{"alternativeParents":["CHEMONTID:0000097","CHEMONTID:0003625","CHEMONTID:0002352","CHEMONTID:0003260","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004144","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substituents":["Heteroaromatic compound","Dithio...
null
null
InChI=1S/C16H16BrF4N3O3S/c1-2-28-7-23-12(10(18)6-9(17)13(23)25)24-14(26)11-5-8(16(19,20)21)3-4-22(11)15(24)27/h6,8,11H,2-5,7H2,1H3
BDHOLAMDMNGKEG-UHFFFAOYSA-N
CCSCN1C(=O)C(Br)=CC(F)=C1N1C(=O)C2CC(CCN2C1=O)C(F)(F)F
C16H16BrF4N3O3S
null
null
2-{5-bromo-1-[(ethylsulfanyl)methyl]-3-fluoro-6-oxo-1,6-dihydropyridin-2-yl}-7-(trifluoromethyl)-octahydroimidazo[1,5-a]pyridine-1,3-dione
null
null
null
InChI=1S/C35H34BrN5O4/c1-40-35(42)41(39-38-40)31-13-8-14-32(43-2)29(31)23-44-33-20-19-28(21-30(33)36)34(27-11-6-7-12-27)37-45-22-24-15-17-26(18-16-24)25-9-4-3-5-10-25/h3-5,8-10,13-21,27H,6-7,11-12,22-23H2,1-2H3
BDHRSCKHPSDLCG-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C(=NOCC1=CC=C(C=C1)C1=CC=CC=C1)C1CCCC1
C35H34BrN5O4
null
null
1-{2-[(4-{[({[1,1'-biphenyl]-4-yl}methoxy)imino](cyclopentyl)methyl}-2-bromophenoxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H14F4N2O2S/c1-2-25-14-11(23)5-9-10(17)3-4-12(13(9)14)24-15-21-6-8(7-22-15)16(18,19)20/h3-4,6-7,11,14,23H,2,5H2,1H3
BDHRXAWQXOKDFJ-UHFFFAOYSA-N
CCSC1C(O)CC2=C(F)C=CC(OC3=NC=C(C=N3)C(F)(F)F)=C12
C16H14F4N2O2S
null
null
1-(ethylsulfanyl)-4-fluoro-7-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-2,3-dihydro-1H-inden-2-ol
null
null
null
InChI=1S/C89H122N24O22/c1-8-47(4)73(111-83(129)72(46(2)3)109-68(118)39-90)84(130)108-65(36-54-40-96-58-24-16-15-23-57(54)58)87(133)113-32-18-26-66(113)82(128)99-43-70(120)97-42-69(119)98-44-71(121)110-74(49(6)114)86(132)107-63(37-55-41-94-45-100-55)80(126)105-62(35-53-27-29-56(116)30-28-53)79(125)106-64(38-67(91)117)81...
BDHRXFPXQRRLKQ-WOFHNREISA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC...
C89H122N24O22
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[2-(2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-(2-aminoacetamido)-3-methylbutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]acetamido}-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-...
null
null
null
InChI=1S/C27H31N5O4S2/c1-4-35-14-15-36-13-12-32(11-5-10-28)24-8-6-21(20(2)16-24)17-22(19-29)27-30-25-9-7-23(18-26(25)37-27)31-38(3,33)34/h6-9,16-18,31H,4-5,11-15H2,1-3H3
BDHSRUDNFFMNKZ-UHFFFAOYSA-N
CCOCCOCCN(CCC#N)C1=CC(C)=C(C=C(C#N)C2=NC3=CC=C(N[S](C)(=O)=O)C=C3S2)C=C1
C27H31N5O4S2
null
null
N-[2-(1-cyano-2-{4-[(2-cyanoethyl)[2-(2-ethoxyethoxy)ethyl]amino]-2-methylphenyl}eth-1-en-1-yl)-1,3-benzothiazol-6-yl]methanesulfonamide
null
null
null
InChI=1S/C21H16Cl2FIN4O3/c1-3-11-5-4-6-17(29-21(30)28(2)26-27-29)13(11)9-31-18-8-16(24)12(7-14(18)22)19-15(23)10-32-20(19)25/h4-8,10H,3,9H2,1-2H3
BDHVIWHUHNYUSQ-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=C(I)OC=C2Cl)C(F)=C1
C21H16Cl2FIN4O3
null
null
1-(2-{[2-chloro-4-(4-chloro-2-iodofuran-3-yl)-5-fluorophenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H18F3N5OS/c1-14(2)32-11-9-20(31-32)16-7-8-19(29-21(16)13-28)15-5-3-4-6-18(15)30-23(33)22-17(10-12-34-22)24(25,26)27/h3-12,14H,1-2H3,(H,30,33)
BDHVKSNMGJZQJN-UHFFFAOYSA-N
CC(C)N1C=CC(=N1)C1=C(N=C(C=C1)C1=C(NC(=O)C2=C(C=CS2)C(F)(F)F)C=CC=C1)C#N
C24H18F3N5OS
null
null
N-(2-{6-cyano-5-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyridin-2-yl}phenyl)-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C16H14ClFN2O/c1-3-14-15(12-8-7-10(18)9-13(12)17)16(20(2)19-14)21-11-5-4-6-11/h1,7-9,11H,4-6H2,2H3
BDHYSRMNFZSYOX-UHFFFAOYSA-N
CN1N=C(C#C)C(=C1OC1CCC1)C1=C(Cl)C=C(F)C=C1
C16H14ClFN2O
null
null
4-(2-chloro-4-fluorophenyl)-5-cyclobutoxy-3-ethynyl-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C21H16ClFN2O4S/c22-15-10-11-18(23)17(14-15)19(26)12-13-24-25-30(27,28)21-9-5-4-8-20(21)29-16-6-2-1-3-7-16/h1-14,24-25H/b13-12+
BDIBPBAXUHOXBS-OUKQBFOZSA-N
FC1=C(C=C(Cl)C=C1)C(=O)\C=C\NN[S](=O)(=O)C1=C(OC2=CC=CC=C2)C=CC=C1
C21H16ClFN2O4S
null
null
N'-[(1E)-3-(5-chloro-2-fluorophenyl)-3-oxoprop-1-en-1-yl]-2-phenoxybenzene-1-sulfonohydrazide
null
null
null
InChI=1S/C21H18F6N6O2/c22-12-5-11(10-28)6-14(7-12)33-18(30-20(31-33)21(25,26)27)19(34)29-17-15(23)8-13(9-16(17)24)32-1-3-35-4-2-32/h5-9H,1-4,10,28H2,(H,29,34)
BDICQFNAADVUBI-UHFFFAOYSA-N
NCC1=CC(F)=CC(=C1)N1N=C(N=C1C(=O)NC1=C(F)C=C(C=C1F)N1CCOCC1)C(F)(F)F
C21H18F6N6O2
null
null
1-[3-(aminomethyl)-5-fluorophenyl]-N-[2,6-difluoro-4-(morpholin-4-yl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C22H20ClN3O5S/c1-31-18-9-6-14(12-16(18)23)21-25-17-3-2-10-32(29,30)20(17)22(26-21)24-15-7-4-13(5-8-15)11-19(27)28/h4-9,12H,2-3,10-11H2,1H3,(H,27,28)(H,24,25,26)
BDIGEPQHQJELNO-UHFFFAOYSA-N
COC1=C(Cl)C=C(C=C1)C1=NC(NC2=CC=C(CC(O)=O)C=C2)=C2C(CCC[S]2(=O)=O)=N1
C22H20ClN3O5S
COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1Cl
2-[4-[[2-(3-chloro-4-methoxyphenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
2-(4-{[2-(3-chloro-4-methoxyphenyl)-5,5-dioxo-6H,7H,8H-5λ⁶-thiopyrano[3,2-d]pyrimidin-4-yl]amino}phenyl)acetic acid
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000284","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001099","CHEMONTID:0001895","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:000113...
null
null
InChI=1S/C27H29ClN2O4/c1-5-20-15-19(4)23(22(28)16-20)24-25(31)27(30(26(24)32)34-18(2)3)11-13-29(14-12-27)33-17-21-9-7-6-8-10-21/h1,6-10,15-16,18,31H,11-14,17H2,2-4H3
BDIGEYIDDIQAKV-UHFFFAOYSA-N
CC(C)ON1C(=O)C(=C(O)C11CCN(CC1)OCC1=CC=CC=C1)C1=C(C)C=C(C=C1Cl)C#C
C27H29ClN2O4
null
null
8-(benzyloxy)-3-(2-chloro-4-ethynyl-6-methylphenyl)-4-hydroxy-1-(propan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C21H16ClF3N4O4/c1-12-4-3-5-17(29-20(30)28(2)26-27-29)14(12)10-32-18-7-6-13(8-16(18)22)15-9-31-11-19(15)33-21(23,24)25/h3-9,11H,10H2,1-2H3
BDIHLLWENOZUCU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C2=COC=C2OC(F)(F)F)C(C)=CC=C1
C21H16ClF3N4O4
null
null
1-[2-({2-chloro-4-[4-(trifluoromethoxy)furan-3-yl]phenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H29N3OS/c1-18-12-13-22(29-26(18)31-4)25-28-23-17-27(2,3)15-14-21(23)24(30-25)20-11-7-6-9-19(20)10-8-16-32-5/h6-7,9,11-13H,14-17H2,1-5H3
BDIHWUOLSKOXSS-UHFFFAOYSA-N
COC1=NC(=CC=C1C)C1=NC(=C2CCC(C)(C)CC2=N1)C1=C(C=CC=C1)C#CCSC
C27H29N3OS
null
null
2-(6-methoxy-5-methylpyridin-2-yl)-7,7-dimethyl-4-{2-[3-(methylsulfanyl)prop-1-yn-1-yl]phenyl}-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C17H20F3NO4S/c1-4-5-10-8-11(9-13(14(10)24-2)26-17(18,19)20)15(22)21-7-6-12(21)16(23)25-3/h8-9,12H,4-7H2,1-3H3/t12-/m1/s1
BDIMNGWKPZWURS-GFCCVEGCSA-N
CCCC1=CC(=CC(SC(F)(F)F)=C1OC)C(=O)N1CC[C@@H]1C(=O)OC
C17H20F3NO4S
CCCC1=CC(=CC(SC(F)(F)F)=C1OC)C(=O)N1CCC1C(=O)OC
null
methyl (2R)-1-{4-methoxy-3-propyl-5-[(trifluoromethyl)sulfanyl]benzoyl}azetidine-2-carboxylate
null
null
null
InChI=1S/C3H10N2.Cu.2N3/c1-5-3-2-4;;2*1-3-2/h5H,2-4H2,1H3;;;/q;+2;2*-1
BDINJFTUFSTAQA-UHFFFAOYSA-N
C[NH]1CC[NH2][Cu++]1([N-]=[N+]=[N-])[N-]=[N+]=[N-]
C3H10CuN8
null
null
null
null
null
null
InChI=1S/C11H14O4/c1-14-10(12)7-8-11(13)15-9-5-3-2-4-6-9/h2-3,7-9H,4-6H2,1H3/b8-7+
BDIQIHNUJFRYFE-BQYQJAHWSA-N
COC(=O)\C=C\C(=O)OC1CCC=CC1
C11H14O4
COC(=O)C=CC(=O)OC1CCC=CC1
null
cyclohex-3-en-1-yl 1-methyl (2E)-but-2-enedioate
null
null
null
InChI=1S/C13H9ClN4OS/c14-9-3-1-8(2-4-9)11-7-20-13(16-11)17-12(19)10-5-6-15-18-10/h1-7H,(H,15,18)(H,16,17,19)
BDIQWFHCPBKPBD-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=CSC(NC(=O)C2=NNC=C2)=N1
C13H9ClN4OS
null
null
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C25H26ClN3O4/c1-5-11-29-25(32)21(24(31)27-19-12-15(2)17(4)16(3)13-19)22(23(26)28-29)33-20(30)14-18-9-7-6-8-10-18/h6-10,12-13H,5,11,14H2,1-4H3,(H,27,31)
BDISZCCJYIGJIF-UHFFFAOYSA-N
CCCN1N=C(Cl)C(OC(=O)CC2=CC=CC=C2)=C(C(=O)NC2=CC(C)=C(C)C(C)=C2)C1=O
C25H26ClN3O4
null
null
3-chloro-6-oxo-1-propyl-5-[(3,4,5-trimethylphenyl)carbamoyl]-1,6-dihydropyridazin-4-yl 2-phenylacetate
null
null
null
InChI=1S/C56H83N15O12S/c1-6-31(2)45(57)53(81)68-40(15-11-26-63-56(60)61)50(78)69-43(29-36-18-22-38(73)23-19-36)52(80)70-42(28-35-16-20-37(72)21-17-35)51(79)66-39(14-10-25-62-55(58)59)49(77)67-41(24-27-84-5)48(76)65-32(3)46(74)64-33(4)47(75)71-44(54(82)83)30-34-12-8-7-9-13-34/h7-9,12-13,16-23,31-33,39-45,72-73H,6,10-11,...
BDIVOPNIFJRXMU-JFJZKTRGSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C56H83N15O12S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanamido]propanamido]propanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C26H35N5O2/c1-30(2)16-18-6-8-19(9-7-18)22-15-29-31-11-10-20(12-23(22)31)21-13-27-26(28-14-21)17-33-25-5-3-4-24(25)32/h10-15,18-19,24-25,32H,3-9,16-17H2,1-2H3/t18-,19-,24-,25-/m0/s1
BDIZBVBXWAZLLK-CWGXUGAXSA-N
CN(C)C[C@H]1CC[C@@H](CC1)C1=C2C=C(C=CN2N=C1)C1=CN=C(CO[C@H]2CCC[C@@H]2O)N=C1
C26H35N5O2
null
null
(1S,2S)-2-[(5-{3-[(1r,4r)-4-[(dimethylamino)methyl]cyclohexyl]pyrazolo[1,5-a]pyridin-5-yl}pyrimidin-2-yl)methoxy]cyclopentan-1-ol
null
null
null
InChI=1S/C19H22N5O.C6H6O4S/c1-22-17-5-3-4-6-18(17)23(2)19(22)21-20-15-7-9-16(10-8-15)24-11-13-25-14-12-24;7-11(8,9)10-6-4-2-1-3-5-6/h3-10H,11-14H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1
BDIZYBYKJUTDGP-UHFFFAOYSA-M
[O-][S](=O)(=O)OC1=CC=CC=C1.CN1C2=CC=CC=C2[N+](C)=C1N=NC1=CC=C(C=C1)N1CCOCC1
C25H27N5O5S
CN1C2=CC=CC=C2[N+](=C1N=NC3=CC=C(C=C3)N4CCOCC4)C.C1=CC=C(C=C1)OS(=O)(=O)[O-]
(1,3-dimethylbenzimidazol-3-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;phenyl sulfate
1,3-dimethyl-2-{2-[4-(morpholin-4-yl)phenyl]diazen-1-yl}-1H-1,3-benzodiazol-3-ium phenyl sulfate
null
null
null
InChI=1S/C12H13BrO3/c1-10(14)15-8-2-3-9-16-12-6-4-11(13)5-7-12/h2-7H,8-9H2,1H3/b3-2+
BDJBAMVAMCMYFW-NSCUHMNNSA-N
CC(=O)OC\C=C\COC1=CC=C(Br)C=C1
C12H13BrO3
CC(=O)OCC=CCOC1=CC=C(Br)C=C1
[(E)-4-(4-bromophenoxy)but-2-enyl] acetate
(2E)-4-(4-bromophenoxy)but-2-en-1-yl acetate
null
{"us":1}
null
InChI=1S/C20H12BrF6N5O4/c1-31-19(33)32(30-29-31)14-4-2-3-12(21)10(14)7-34-15-6-13(22)9(5-11(15)20(25,26)27)16-17(28-8-35-16)36-18(23)24/h2-6,8,18H,7H2,1H3
BDJCBXLBIJJBNX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(OC(F)F)N=CO3)C(F)=C2)C(F)(F)F)C(Br)=CC=C1
C20H12BrF6N5O4
null
null
1-[3-bromo-2-({4-[4-(difluoromethoxy)-1,3-oxazol-5-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H18BrClN2O4S/c1-4-7-11-14(13-10(21)8-6-9-12(13)28-11)15-16(27-19(25)26-5-2)17(20)22-23(3)18(15)24/h6,8-9H,4-5,7H2,1-3H3
BDJDJIVURRQKFX-UHFFFAOYSA-N
CCCC1=C(C2=C(Cl)C=CC=C2S1)C1=C(OC(=O)OCC)C(Br)=NN(C)C1=O
C19H18BrClN2O4S
null
null
3-bromo-5-(4-chloro-2-propyl-1-benzothiophen-3-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C17H15NO4/c1-21-15-7-6-11(9-16(15)22-2)12-8-13-4-3-5-14(17(19)20)18(13)10-12/h3-10H,1-2H3,(H,19,20)
BDJDTLFIAJYIAA-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C1=CN2C(=C1)C=CC=C2C(O)=O
C17H15NO4
null
null
2-(3,4-dimethoxyphenyl)indolizine-5-carboxylic acid
null
null
null
InChI=1S/C21H20BrF3N2O3S/c1-2-31(29)8-7-30-20(28)10-18(14-3-5-16(6-4-14)21(23,24)25)19(11-26)15-9-17(22)13-27-12-15/h3-6,9,12-13,18-19H,2,7-8,10H2,1H3/t18-,19+,31?/m1/s1
BDJFLKPZNUSOIR-ISESWSBLSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(Br)=C1)C1=CC=C(C=C1)C(F)(F)F
C21H20BrF3N2O3S
null
null
2-(ethanesulfinyl)ethyl (3S,4R)-4-(5-bromopyridin-3-yl)-4-cyano-3-[4-(trifluoromethyl)phenyl]butanoate
null
null
null
InChI=1S/C28H40N2/c1-2-3-20-4-8-23(9-5-20)25-12-14-26(15-13-25)24-10-6-21(7-11-24)16-22-17-27(29)19-28(30)18-22/h6-7,10-11,17-20,23,25-26H,2-5,8-9,12-16,29-30H2,1H3/t20-,23-,25-,26-
BDJPIQGVQDXOGU-NMJIIHRXSA-N
[H][C@@]1(CC[C@H](CCC)CC1)[C@@]1([H])CC[C@@H](CC1)C1=CC=C(CC2=CC(N)=CC(N)=C2)C=C1
C28H40N2
null
null
5-({4-[(1r,1's,4r,4'r)-4'-propyl-[1,1'-bi(cyclohexane)]-4-yl]phenyl}methyl)benzene-1,3-diamine
null
null
null
InChI=1S/C20H28N4O3/c1-25-18-7-3-2-6-17(18)20-21-19(27-22-20)15-24-8-4-5-16(14-24)13-23-9-11-26-12-10-23/h2-3,6-7,16H,4-5,8-15H2,1H3
BDJQEABRVHVCNY-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NOC(CN2CCCC(CN3CCOCC3)C2)=N1
C20H28N4O3
null
null
4-[(1-{[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]morpholine
null
null
null
InChI=1S/C10H10N2S/c11-10-12(6-7-13-10)8-9-4-2-1-3-5-9/h1-7,11H,8H2
BDJQILRZGBSSPH-UHFFFAOYSA-N
C1=CC=C(C=C1)CN2C=CSC2=N
C10H10N2S
C1=CC=C(C=C1)CN2C=CSC2=N
3-benzyl-1,3-thiazol-2-imine
3-benzyl-2,3-dihydro-1,3-thiazol-2-imine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001232","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Monocyclic benzene moiety","Heteroaromatic compound","Thiazole","Azole","Isothiourea","Azacycle","Organoheterocyclic...
{"gb":1,"fr":1,"us":1}
null
InChI=1S/C12H4ClF4N3S/c13-7-1-2-8(21-7)20-10(11(16)19-12(20)17)9-6(15)3-5(14)4-18-9/h1-4H
BDJRWIXSOQSCIU-UHFFFAOYSA-N
FC1=NC(F)=C(N1C1=CC=C(Cl)S1)C1=C(F)C=C(F)C=N1
C12H4ClF4N3S
null
null
2-[1-(5-chlorothiophen-2-yl)-2,4-difluoro-1H-imidazol-5-yl]-3,5-difluoropyridine
null
null
null
InChI=1S/C16H12ClNO2/c17-12-6-8-13(9-7-12)18-14-10-15(20-16(14)19)11-4-2-1-3-5-11/h1-10,15,18H
BDJSIDYIXGPBOP-UHFFFAOYSA-N
ClC1=CC=C(NC2=CC(OC2=O)C2=CC=CC=C2)C=C1
C16H12ClNO2
null
null
3-[(4-chlorophenyl)amino]-5-phenyl-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C27H26ClN3O2/c1-27(19-14-16-20(28)17-15-19,26(33)29-21-9-3-2-4-10-21)18-8-7-13-24-30-23-12-6-5-11-22(23)25(32)31-24/h2-6,9-12,14-17H,7-8,13,18H2,1H3,(H,29,33)(H,30,31,32)
BDJWFYJHGYGFKE-UHFFFAOYSA-N
CC(CCCCC1=NC(=O)C2=CC=CC=C2N1)(C(=O)NC1=CC=CC=C1)C1=CC=C(Cl)C=C1
C27H26ClN3O2
CC(CCCCC1=NC(=O)C2=CC=CC=C2N1)(C(=O)NC1=CC=CC=C1)C1=CC=C(Cl)C=C1
null
2-(4-chlorophenyl)-2-methyl-6-(4-oxo-1,4-dihydroquinazolin-2-yl)-N-phenylhexanamide
null
null
null
InChI=1S/C18H9ClF8N4O/c19-17(23,24)12-5-8(1-3-28-12)14(20)11-7-10(15(21)22)16(32)31(30-11)9-2-4-29-13(6-9)18(25,26)27/h1-7,14-15H
BDKIWTCRMRPOHM-UHFFFAOYSA-N
FC(F)C1=CC(=NN(C2=CC=NC(=C2)C(F)(F)F)C1=O)C(F)C1=CC=NC(=C1)C(F)(F)Cl
C18H9ClF8N4O
null
null
6-{[2-(chlorodifluoromethyl)pyridin-4-yl](fluoro)methyl}-4-(difluoromethyl)-2-[2-(trifluoromethyl)pyridin-4-yl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C20H18BrF2N3O4/c1-3-29-19-12(2)18(24-25(19)20(22)23)13-8-9-17(15(21)10-13)30-11-14-6-4-5-7-16(14)26(27)28/h4-10,20H,3,11H2,1-2H3
BDKJELBNYISDNJ-UHFFFAOYSA-N
CCOC1=C(C)C(=NN1C(F)F)C1=CC(Br)=C(OCC2=C(C=CC=C2)[N](=O)=O)C=C1
C20H18BrF2N3O4
null
null
3-{3-bromo-4-[(2-nitrophenyl)methoxy]phenyl}-1-(difluoromethyl)-5-ethoxy-4-methyl-1H-pyrazole
null
null
null
InChI=1S/C29H33N3O3S/c33-22-19-26(35-28(20-22)31-15-17-34-18-16-31)23-9-5-11-25-29(23)36-27-12-4-3-10-24(27)32(25)14-6-13-30-21-7-1-2-8-21/h3-5,9-12,19-21,30H,1-2,6-8,13-18H2
BDKLDRYOCWNERI-UHFFFAOYSA-N
O=C1C=C(OC(=C1)C1=C2SC3=CC=CC=C3N(CCCNC3CCCC3)C2=CC=C1)N1CCOCC1
C29H33N3O3S
O=C1C=C(OC(=C1)C1=C2SC3=CC=CC=C3N(CCCNC3CCCC3)C2=CC=C1)N1CCOCC1
null
2-{10-[3-(cyclopentylamino)propyl]-10H-phenothiazin-4-yl}-6-(morpholin-4-yl)-4H-pyran-4-one
null
null
null
InChI=1S/C24H17Br2F5N4OS/c1-12-9-20(14(22(27)28)10-13(12)21-17(25)6-4-7-18(21)26)37-11-15-16(24(29,30)31)5-3-8-19(15)35-23(36)34(2)32-33-35/h3-10,22H,11H2,1-2H3
BDKLIFNJLNCWHV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C(C)=C2)C2=C(Br)C=CC=C2Br)C(F)F)C(=CC=C1)C(F)(F)F
C24H17Br2F5N4OS
null
null
1-[2-({[2',6'-dibromo-5-(difluoromethyl)-2-methyl-[1,1'-biphenyl]-4-yl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H33N11O/c1-17(2)39(18(3)4)16-21-9-6-7-12-24(21)22-14-31-29(32-15-22)34-27(41)25-19(5)35-38-40(25)23-11-8-10-20(13-23)26-33-28(30)37-36-26/h6-15,17-18H,16H2,1-5H3,(H3,30,33,36,37)(H,31,32,34,41)
BDKLKFZEUOLGMV-UHFFFAOYSA-N
CC(C)N(CC1=C(C=CC=C1)C1=CN=C(NC(=O)C2=C(C)N=NN2C2=CC(=CC=C2)C2=NN=C(N)N2)N=C1)C(C)C
C29H33N11O
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-[5-(2-{[bis(propan-2-yl)amino]methyl}phenyl)pyrimidin-2-yl]-4-methyl-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C29H29ClFN5O5/c1-15-20(11-33-22-7-16(10-32)13-36(26(15)22)28(38)41-29(2,3)4)19-8-17-9-23(34-12-21(17)24(30)25(19)31)35-27(37)40-18-5-6-39-14-18/h8-9,11-12,16,18H,5-7,13-14H2,1-4H3,(H,34,35,37)/t16?,18-/m1/s1
BDKLOLCGOCFDIE-UHUGOGIASA-N
CC1=C2C(=NC=C1C3=C(C(=C4C=NC(=CC4=C3)NC(=O)O[C@@H]5CCOC5)Cl)F)CC(CN2C(=O)OC(C)(C)C)C#N
C29H29ClFN5O5
CC1=C2C(=NC=C1C3=C(C(=C4C=NC(=CC4=C3)NC(=O)OC5CCOC5)Cl)F)CC(CN2C(=O)OC(C)(C)C)C#N
tert-butyl 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
tert-butyl 7-[8-chloro-7-fluoro-3-({[(3R)-oxolan-3-yloxy]carbonyl}amino)isoquinolin-6-yl]-3-cyano-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridine-1-carboxylate
null
null
null
InChI=1S/C16H11Cl3N2O3S/c1-3-21-16(23)12(13(14(18)20-21)24-7(2)22)11-10-8(17)5-4-6-9(10)25-15(11)19/h4-6H,3H2,1-2H3
BDKPBPWISKVERY-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(C)=O)=C(C2=C(Cl)SC3=CC=CC(Cl)=C23)C1=O
C16H11Cl3N2O3S
null
null
3-chloro-5-(2,4-dichloro-1-benzothiophen-3-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C14H11NO2/c1-8-4-3-5-9-6-11-12(7-10(8)9)14(17)15(2)13(11)16/h3-7H,1-2H3
BDKWTSHHIFORCM-UHFFFAOYSA-N
CN1C(=O)C2=CC3=CC=CC(C)=C3C=C2C1=O
C14H11NO2
null
null
2,5-dimethyl-1H,2H,3H-benzo[f]isoindole-1,3-dione
null
null
null
InChI=1S/C47H26N6S2/c1-2-12-27(13-3-1)43-50-44(52-45(51-43)33-18-10-16-30-29-14-5-9-22-38(29)55-42(30)33)32-17-11-23-40-41(32)34-26-28(24-25-39(34)54-40)46-48-35-19-6-4-15-31(35)47-49-36-20-7-8-21-37(36)53(46)47/h1-26H
BDKWUFUVDCBUJR-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=C3SC5=CC=CC=C45)C6=C7C(=CC=C6)SC8=C7C=C(C=C8)C9=NC1=CC=CC=C1C1=NC2=CC=CC=C2N91
C47H26N6S2
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=C3SC5=CC=CC=C45)C6=C7C(=CC=C6)SC8=C7C=C(C=C8)C9=NC1=CC=CC=C1C1=NC2=CC=CC=C2N91
6-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzimidazolo[1,2-c]quinazoline
9-[13-(4-phenyl-6-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1,3,5-triazin-2-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl]-8,10,17-triazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(17),2,4,6,8,11,13,15-octaene
null
null
null
InChI=1S/C33H35BrFN5O2/c34-21-9-12-39(15-21)18-33(10-11-33)19-42-32-37-30-27(31(38-32)40-16-22-5-6-23(17-40)36-22)8-7-26(29(30)35)28-14-24(41)13-20-3-1-2-4-25(20)28/h1-4,7-8,13-14,21-23,36,41H,5-6,9-12,15-19H2/t21-,22?,23?/m0/s1
BDKWYACCNPABEB-UVKLAMSESA-N
C1CN(C[C@H]1Br)CC2(CC2)COC3=NC4=C(C=CC(=C4F)C5=CC(=CC6=CC=CC=C65)O)C(=N3)N7CC8CCC(C7)N8
C33H35BrFN5O2
C1CC2CN(CC1N2)C3=NC(=NC4=C3C=CC(=C4F)C5=CC(=CC6=CC=CC=C65)O)OCC7(CC7)CN8CCC(C8)Br
4-[2-[[1-[[(3S)-3-bromopyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
4-{2-[(1-{[(3S)-3-bromopyrrolidin-1-yl]methyl}cyclopropyl)methoxy]-4-{3,8-diazabicyclo[3.2.1]octan-3-yl}-8-fluoroquinazolin-7-yl}naphthalen-2-ol
null
null
null
InChI=1S/C10H9F5O5S.K.Li/c1-20-6-2-5(8(9(16)17)10(18)19)3-7(4-6)21(11,12,13,14)15;;/h2-4,8H,1H3,(H,16,17)(H,18,19);;/q;2*+1/p-2
BDKYBSXZZONASR-UHFFFAOYSA-L
[Li+].[K+].COC1=C[C-](=CC(=C1)C(C([O-])=O)C([O-])=O)[S+6]([F-])([F-])([F-])([F-])[F-]
C10H7F5KLiO5S
null
null
lithium(1+) potassium {[3-(dicarboxylatomethyl)-5-methoxybenzen-1-uid-1-yl]tetrakis(λ²-fluoranidyl)sulfanehexaiumyl}-λ²-fluoranide
null
null
null
InChI=1S/C18H14F6IN5O2S/c1-3-29(14(31)9-7-26-6-5-11(9)32-18(22,23)24)13-15(33-4-2)30-8-10(25)12(17(19,20)21)27-16(30)28-13/h5-8H,3-4H2,1-2H3
BDLJWKVGSOOKQD-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(C(I)=CN12)C(F)(F)F)N(CC)C(=O)C1=CN=CC=C1OC(F)(F)F
C18H14F6IN5O2S
null
null
N-ethyl-N-[3-(ethylsulfanyl)-6-iodo-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-4-(trifluoromethoxy)pyridine-3-carboxamide
null
null
null
InChI=1S/C13H8F3N5O3S/c14-13(15,16)12-20-10(21-24-12)11-19-8(5-23-11)2-4-25(18-7-17)9-1-3-22-6-9/h1,3,5-6H,2,4H2
BDLKGGMIKBOPRW-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NC(CC[S](=NC#N)C2=COC=C2)=CO1
C13H8F3N5O3S
null
null
cyano[(furan-3-yl)(2-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-oxazol-4-yl}ethyl)-λ⁴-sulfanylidene]amine
null
null
null
InChI=1S/C12H20N2O2/c1-8(2)14-7-11(15)9-4-5-10(13)12(6-9)16-3/h4-6,8,11,14-15H,7,13H2,1-3H3
BDLQAHJKAHCBOK-UHFFFAOYSA-N
COC1=C(N)C=CC(=C1)C(O)CNC(C)C
C12H20N2O2
null
null
1-(4-amino-3-methoxyphenyl)-2-[(propan-2-yl)amino]ethan-1-ol
null
null
null
InChI=1S/C19H25FN4O4/c1-2-3-5-14(12-23(28)13-25)19(27)24-11-4-6-17(24)18(26)22-21-16-9-7-15(20)8-10-16/h4,6-10,13-14,17,21,28H,2-3,5,11-12H2,1H3,(H,22,26)/t14-,17+/m1/s1
BDLTYWNHMGGJDW-PBHICJAKSA-N
CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)NNC1=CC=C(F)C=C1
C19H25FN4O4
null
null
N-[(2R)-2-butyl-3-[(2S)-2-[N'-(4-fluorophenyl)hydrazinecarbonyl]-2,5-dihydro-1H-pyrrol-1-yl]-3-oxopropyl]-N-hydroxyformamide
null
null
null
InChI=1S/C57H37NO/c1-3-15-36(16-4-1)57(37-17-5-2-6-18-37)51-25-13-11-19-41(51)42-30-27-39(34-52(42)57)58(40-28-31-44-43-20-12-14-26-53(43)59-54(44)35-40)38-29-32-49-50(33-38)56-47-23-9-7-21-45(47)55(49)46-22-8-10-24-48(46)56/h1-35,55-56H
BDLYSBHBJXBSRB-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C2C3C4=CC=CC=C4C(C4=CC=CC=C34)C2=C1
C57H37NO
null
null
N-(9,9-diphenyl-9H-fluoren-2-yl)-N-{pentacyclo[6.6.6.0²,⁷.0⁹,¹⁴.0¹⁵,²⁰]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C34H26BrN3S/c35-28-22-20-25(21-23-28)32-24-34(27-14-6-2-7-15-27)37(30-18-10-11-19-31(30)39-32)33(26-12-4-1-5-13-26)36-38(34)29-16-8-3-9-17-29/h1-23,32H,24H2
BDLYWHIOKIJKCE-UHFFFAOYSA-N
BrC1=CC=C(C=C1)C1CC2(N(N=C(N2C2=CC=CC=C2S1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C34H26BrN3S
C1C(SC2=CC=CC=C2N3C1(N(N=C3C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=C(C=C7)Br
5-(4-bromophenyl)-1,3,3a-triphenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
8-(4-bromophenyl)-3,5,6-triphenyl-9-thia-2,4,5-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,10,12-tetraene
null
null
null
InChI=1S/C39H67N9O14/c1-11-19(6)30(38(60)44-20(7)31(53)41-21(8)33(55)47-27(39(61)62)15-18(4)5)48-34(56)23(10)43-37(59)26(14-17(2)3)46-32(54)22(9)42-36(58)25(12-13-28(49)50)45-35(57)24(40)16-29(51)52/h17-27,30H,11-16,40H2,1-10H3,(H,41,53)(H,42,58)(H,43,59)(H,44,60)(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H,49,50)(H,51,52)(H...
BDLZEBFHFQKRAL-FVAWXPFKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)=O
C39H67N9O14
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carboxybutanamido]propanamido]-4-methylpentanamido]propanamido]-3-methylpentanamido]propanamido]propanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C11H10N2O2/c1-14-10-5-2-9(3-6-10)4-7-11-12-8-15-13-11/h2-8H,1H3/b7-4+
BDMBRKSOHUTSGI-QPJJXVBHSA-N
COC1=CC=C(C=C1)/C=C/C2=NOC=N2
C11H10N2O2
COC1=CC=C(C=C1)C=CC2=NOC=N2
3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazole
3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazole
null
{"gb":1,"us":1}
null
InChI=1S/C26H25BrN2O3/c1-26(2,3)32-25(31)29-22-10-5-4-9-20(22)21-12-11-17(14-23(21)29)15-24(30)28-16-18-7-6-8-19(27)13-18/h4-14H,15-16H2,1-3H3,(H,28,30)
BDMIXAXNEQCMRW-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C2=CC=CC=C2C2=CC=C(CC(=O)NCC3=CC(Br)=CC=C3)C=C12
C26H25BrN2O3
CC(C)(C)OC(=O)N1C2=CC=CC=C2C2=CC=C(CC(=O)NCC3=CC(Br)=CC=C3)C=C12
tert-butyl 2-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]carbazole-9-carboxylate
tert-butyl 2-({[(3-bromophenyl)methyl]carbamoyl}methyl)-9H-carbazole-9-carboxylate
null
null
null
InChI=1S/C52H34N4O/c1-33-15-8-9-20-38(33)37-27-29-41-40-21-10-12-24-44(40)56(46(41)32-37)45-30-28-36(39-23-14-26-48-49(39)42-22-11-13-25-47(42)57-48)31-43(45)52-54-50(34-16-4-2-5-17-34)53-51(55-52)35-18-6-3-7-19-35/h2-32H,1H3
BDMOHTQVZQIQST-UHFFFAOYSA-N
CC1=C(C=CC=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=C(C=C(C=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C52H34N4O
CC1=CC=CC=C1C2=CC3=C(C=C2)C4=CC=CC=C4N3C5=C(C=C(C=C5)C6=C7C8=CC=CC=C8OC7=CC=C6)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2-methylphenyl)carbazole
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl]-2-(2-methylphenyl)-9H-carbazole
null
null
null
InChI=1S/C10H14N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h3-6,10,16-18H,1-2H2,(H2,11,12,13)/t4-,5+,6+,10?/m0/s1
BDMSCJMPILIASB-JKGXRCIZSA-N
C1[C@@H]([C@H](O[C@H]1N2C([N]C3=C(N=CN=C32)N)O)CO)O
C10H14N5O4
C1C(C(OC1N2C([N]C3=C(N=CN=C32)N)O)CO)O
null
null
null
null
null
InChI=1S/C21H16IN7O2/c1-13-19(11-24-20(25-13)15-6-3-5-14(9-15)10-23)31-12-16-17(22)7-4-8-18(16)29-21(30)28(2)26-27-29/h3-9,11H,12H2,1-2H3
BDMSMTVVKAWSQA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=C(N=C2C)C2=CC(=CC=C2)C#N)C(I)=CC=C1
C21H16IN7O2
null
null
3-(5-{[2-iodo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-methylpyrimidin-2-yl)benzonitrile
null
null
null
InChI=1S/C18H21NO3/c1-18(2,3)22-17(21)19-12-13-6-4-7-14(10-13)15-8-5-9-16(20)11-15/h4-11,20H,12H2,1-3H3,(H,19,21)
BDMSQLNVFOFUIY-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)C2=CC(=CC=C2)O
C18H21NO3
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)C2=CC(=CC=C2)O
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
tert-butyl N-({3'-hydroxy-[1,1'-biphenyl]-3-yl}methyl)carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001162","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Biphenyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Carbamic acid ester"...
{"tw":2,"jp":3,"cn":1,"ep":2,"ca":2,"nl":1,"us":9}
null
InChI=1S/C22H20ClFN6O3S/c1-25-20-15(23)7-5-8-16(20)30-17(10-19(24)29-30)21(31)28-22-26-11-13(12-27-22)14-6-3-4-9-18(14)34(2,32)33/h3-9,11-12,17,25H,10H2,1-2H3,(H,26,27,28,31)
BDMXHPRRFCQZCG-UHFFFAOYSA-N
CNC1=C(C=CC=C1Cl)N1N=C(F)CC1C(=O)NC1=NC=C(C=N1)C1=C(C=CC=C1)[S](C)(=O)=O
C22H20ClFN6O3S
null
null
1-[3-chloro-2-(methylamino)phenyl]-3-fluoro-N-[5-(2-methanesulfonylphenyl)pyrimidin-2-yl]-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C20H26F2/c1-2-3-4-14-7-9-16(10-8-14)18-12-11-17(13-15-5-6-15)19(21)20(18)22/h2,11-12,14-16H,1,3-10,13H2/t14-,16-
BDMYDKAMDGRCDM-KOMQPUFPSA-N
FC1=C(CC2CC2)C=CC([C@H]2CC[C@H](CCC=C)CC2)=C1F
C20H26F2
null
null
1-(cyclopropylmethyl)-2,3-difluoro-4-[(1s,4r)-4-(but-3-en-1-yl)cyclohexyl]benzene
null
null
null
InChI=1S/C24H26N8O6S2/c1-26-40(36,37)20-7-5-4-6-17(20)15-8-11-21(27-13-15)30-24(33)23-29-22(14-28-39(3,34)35)31-32(23)19-12-16(38-2)9-10-18(19)25/h4-13,26,28H,14,25H2,1-3H3,(H,27,30,33)
BDNHXCBPDBJJMI-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=CC=C(NC(=O)C2=NC(CN[S](C)(=O)=O)=NN2C2=CC(OC)=CC=C2N)N=C1
C24H26N8O6S2
CNS(=O)(=O)C1=C(C=CC=C1)C1=CC=C(NC(=O)C2=NC(CNS(C)(=O)=O)=NN2C2=CC(OC)=CC=C2N)N=C1
null
1-(2-amino-5-methoxyphenyl)-3-(methanesulfonamidomethyl)-N-{5-[2-(methylsulfamoyl)phenyl]pyridin-2-yl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C17H12FNO/c18-11-6-8-13-14-7-5-10-3-1-2-4-12(10)16(14)19-17(20)15(13)9-11/h1-9,14,16H,(H,19,20)/t14-,16-/m1/s1
BDNLFQLTTVQLSH-VTLFJGNJSA-N
[H][C@]12NC(=O)C3=CC(F)=CC=C3[C@@]1([H])C=CC1=CC=CC=C21
C17H12FNO
null
null
(4bS,10bR)-8-fluoro-4bH,5H,6H,10bH-benzo[c]phenanthridin-6-one
null
null
null
InChI=1S/C17H15ClF3N5O3S/c1-24(6-7-30(2,28)29)26-14(13-11(20)8-10(19)9-12(13)21)15(18)23-16(17(26)27)25-5-3-4-22-25/h3-5,8-9H,6-7H2,1-2H3
BDNPIEBGIHIXSK-UHFFFAOYSA-N
CN(CC[S](C)(=O)=O)N1C(=O)C(=NC(Cl)=C1C1=C(F)C=C(F)C=C1F)N1C=CC=N1
C17H15ClF3N5O3S
CN(CCS(C)(=O)=O)N1C(=O)C(=NC(Cl)=C1C1=C(F)C=C(F)C=C1F)N1C=CC=N1
null
5-chloro-1-[(2-methanesulfonylethyl)(methyl)amino]-3-(1H-pyrazol-1-yl)-6-(2,4,6-trifluorophenyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C23H27N13O4/c1-25-23(40)29-10-17-32-20(36(34-17)13-3-4-16-15(7-13)19(24)31-12-30-16)21(39)33-22-27-8-14(9-28-22)35(2)18(38)11-26-5-6-37/h3-4,7-9,12,26,37H,5-6,10-11H2,1-2H3,(H2,24,30,31)(H2,25,29,40)(H,27,28,33,39)
BDNQPFSISXIKTD-UHFFFAOYSA-N
CNC(=O)NCC1=NN(C(=N1)C(=O)NC1=NC=C(C=N1)N(C)C(=O)CNCCO)C1=CC2=C(C=C1)N=CN=C2N
C23H27N13O4
null
null
1-(4-aminoquinazolin-6-yl)-N-(5-{2-[(2-hydroxyethyl)amino]-N-methylacetamido}pyrimidin-2-yl)-3-{[(methylcarbamoyl)amino]methyl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C39H46F4N2O5/c1-4-7-9-29(10-8-5-2)45(30-16-17-32(40)25(6-3)21-30)35(46)24-44-23-31(27-13-18-33-34(22-27)50-20-19-49-33)36(38(47)48)37(44)26-11-14-28(15-12-26)39(41,42)43/h11-18,21-22,29,31,36-37H,4-10,19-20,23-24H2,1-3H3,(H,47,48)/t31-,36-,37+/m1/s1
BDNQRLFUWQFYJI-ZPPRUVJKSA-N
CCCCC(CCCC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(C=C1)C(F)(F)F)C(O)=O)C1=CC=C2OCCOC2=C1)C1=CC(CC)=C(F)C=C1
C39H46F4N2O5
null
null
(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[(3-ethyl-4-fluorophenyl)(nonan-5-yl)carbamoyl]methyl}-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C14H22O7/c1-4-17-13-6-10-5-11(19-9(3)16)12(7-18-8(2)15)20-14(10)21-13/h10-14H,4-7H2,1-3H3/t10-,11+,12-,13+,14+/m1/s1
BDNXIBOLCDUVSI-BJJPWKGXSA-N
[H][C@@]12C[C@@H](OCC)O[C@]1([H])O[C@H](COC(C)=O)[C@H](C2)OC(C)=O
C14H22O7
[H]C12CC(OCC)OC1([H])OC(COC(C)=O)C(C2)OC(C)=O
[(2S,3aR,5S,6R,7aS)-5-acetyloxy-2-ethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate
[(2S,3aR,5S,6R,7aS)-5-(acetyloxy)-2-ethoxy-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate
null
null
null
InChI=1S/C32H45N9O12/c1-15(33)26(46)41-25(17(3)43)31(51)40-23(13-42)30(50)37-20(9-18-7-5-4-6-8-18)28(48)38-21(10-19-12-34-14-35-19)29(49)39-22(11-24(44)45)27(47)36-16(2)32(52)53/h4-8,12,14-17,20-23,25,42-43H,9-11,13,33H2,1-3H3,(H,34,35)(H,36,47)(H,37,50)(H,38,48)(H,39,49)(H,40,51)(H,41,46)(H,44,45)(H,52,53)/t15-,16-,17...
BDNYPGHJPGEDGM-RFSBOWNCSA-N
C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)N)O
C32H45N9O12
CC(C(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)NC(=O)C(C)N)O
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid
null
{"alternativeParents":["CHEMONTID:0004321","CHEMONTID:0004311","CHEMONTID:0004317","CHEMONTID:0004148","CHEMONTID:0004316","CHEMONTID:0002309","CHEMONTID:0004314","CHEMONTID:0000188","CHEMONTID:0001227","CHEMONTID:0000346","CHEMONTID:0001096","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0001663","CHEMONTID:000417...
{"us":1,"wo":2}
null
InChI=1S/C47H38N5.F6P/c1-52(2,3)41-24-14-23-40(32-41)51-46(35-19-11-6-12-20-35)48-49-47(51)38-21-13-22-39(29-38)50-44-27-25-36(33-15-7-4-8-16-33)30-42(44)43-31-37(26-28-45(43)50)34-17-9-5-10-18-34;1-7(2,3,4,5)6/h4-32H,1-3H3;/q+1;-1
BDNZXPREVSTBJX-UHFFFAOYSA-N
[F-][P+5]([F-])([F-])([F-])([F-])[F-].C[N+](C)(C)C1=CC=CC(=C1)N1C(=NN=C1C1=CC=CC(=C1)N1C2=CC=C(C=C2C2=CC(=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C47H38F6N5P
null
null
3-{3-[3-(3,6-diphenyl-9H-carbazol-9-yl)phenyl]-5-phenyl-4H-1,2,4-triazol-4-yl}-N,N,N-trimethylanilinium; [pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C29H34O5S/c1-21-14-16-24(17-15-21)35-29-28(31-3)27(33-19-23-12-8-5-9-13-23)26(30-2)25(34-29)20-32-18-22-10-6-4-7-11-22/h4-17,25-29H,18-20H2,1-3H3/t25-,26-,27+,28+,29-/m1/s1
BDNZZXBDCRYJRK-MJXUZWQSSA-N
CO[C@@H]1[C@@H](COCC2=CC=CC=C2)O[C@H](SC2=CC=C(C)C=C2)[C@@H](OC)[C@H]1OCC1=CC=CC=C1
C29H34O5S
null
null
(2R,3R,4S,5S,6R)-4-(benzyloxy)-2-[(benzyloxy)methyl]-3,5-dimethoxy-6-[(4-methylphenyl)sulfanyl]oxane
null
null
null
InChI=1S/C21H19F3N6O2S/c1-3-29-18(33-20(23)24)10-15(26-29)14-8-9-17(12(2)19(14)22)32-11-13-6-4-5-7-16(13)30-21(31)25-27-28-30/h4-10,20H,3,11H2,1-2H3,(H,25,28,31)
BDOFLBICHKWCSH-UHFFFAOYSA-N
CCN1N=C(C=C1SC(F)F)C1=C(F)C(C)=C(OCC2=C(C=CC=C2)N2N=NNC2=O)C=C1
C21H19F3N6O2S
null
null
1-{2-[(4-{5-[(difluoromethyl)sulfanyl]-1-ethyl-1H-pyrazol-3-yl}-3-fluoro-2-methylphenoxy)methyl]phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H21BrN8O6S/c1-7-16(3,4)31-23-12(30-7)9-10(11(17)22-25(9)5)32(27,28)24-14(26)20-13-18-8(2)19-15(21-13)29-6/h7H,1-6H3,(H2,18,19,20,21,24,26)
BDOMATBTIOEDLE-UHFFFAOYSA-N
COC1=NC(NC(=O)N[S](=O)(=O)C2=C(N(C)N=C2Br)C2=NOC(C)(C)C(C)O2)=NC(C)=N1
C16H21BrN8O6S
null
null
3-{[3-bromo-1-methyl-5-(5,6,6-trimethyl-5,6-dihydro-1,4,2-dioxazin-3-yl)-1H-pyrazol-4-yl]sulfonyl}-1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
null
null
null
InChI=1S/C24H25NO2/c1-14(2)22-17-8-6-7-9-18(17)23(15(3)4)25(22)24-16(5)10-12-20-19(24)11-13-21(26)27-20/h6-15H,1-5H3
BDOPTOKHBKVOOC-UHFFFAOYSA-N
CC(C)C1=C2C=CC=CC2=C(C(C)C)N1C1=C2C=CC(=O)OC2=CC=C1C
C24H25NO2
CC1=C(C2=C(C=C1)OC(=O)C=C2)N3C(=C4C=CC=CC4=C3C(C)C)C(C)C
5-[1,3-di(propan-2-yl)isoindol-2-yl]-6-methylchromen-2-one
5-[1,3-bis(propan-2-yl)-2H-isoindol-2-yl]-6-methyl-2H-chromen-2-one
null
{"wo":1}
null
InChI=1S/C18H12Cl2FN3O4/c1-27-18(26)16-13(19)7-10(8-22-16)24-6-5-15(23-24)28-9-12-11(17(20)25)3-2-4-14(12)21/h2-8H,9H2,1H3
BDORENWFGAOTBC-UHFFFAOYSA-N
COC(=O)C1=NC=C(C=C1Cl)N1C=CC(OCC2=C(C=CC=C2F)C(Cl)=O)=N1
C18H12Cl2FN3O4
null
null
methyl 5-(3-{[2-(carbonochloridoyl)-6-fluorophenyl]methoxy}-1H-pyrazol-1-yl)-3-chloropyridine-2-carboxylate
null
null
null
InChI=1S/C35H29N3O3/c1-23-14-16-31-27(18-23)29(21-37(31)25-10-6-4-7-11-25)35(3,20-33-36-41-34(39)40-33)30-22-38(26-12-8-5-9-13-26)32-17-15-24(2)19-28(30)32/h4-19,21-22H,20H2,1-3H3
BDORQHJRLXCRHN-UHFFFAOYSA-N
CC1=CC=C2N(C=C(C2=C1)C(C)(CC1=NOC(=O)O1)C1=CN(C2=CC=C(C)C=C12)C1=CC=CC=C1)C1=CC=CC=C1
C35H29N3O3
CC1=CC=C2N(C=C(C2=C1)C(C)(CC1=NOC(=O)O1)C1=CN(C2=CC=C(C)C=C12)C1=CC=CC=C1)C1=CC=CC=C1
null
3-[2,2-bis(5-methyl-1-phenyl-1H-indol-3-yl)propyl]-5H-1,4,2-dioxazol-5-one
null
null
null
InChI=1S/C39H28N4/c1-39(2)31-19-11-9-17-29(31)33-30-18-10-12-20-32(30)40-35(34(33)39)25-21-23-28(24-22-25)38-42-36(26-13-5-3-6-14-26)41-37(43-38)27-15-7-4-8-16-27/h3-24H,1-2H3
BDOXQXJPNLFZJH-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C1C(=NC1=CC=CC=C21)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C39H28N4
null
null
2-(4-{7,7-dimethyl-7H-indeno[2,1-c]quinolin-6-yl}phenyl)-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C21H23N3O4/c1-21(2,3)18(25)13-17(20(27)28)23-24-19(26)15-11-7-8-12-16(15)22-14-9-5-4-6-10-14/h4-12,22H,13H2,1-3H3,(H,24,26)(H,27,28)/b23-17+
BDPDOROLNXCKFD-HAVVHWLPSA-N
CC(C)(C)C(=O)C\C(=N/NC(=O)C1=C(NC2=CC=CC=C2)C=CC=C1)C(O)=O
C21H23N3O4
null
null
(2E)-5,5-dimethyl-4-oxo-2-({[2-(phenylamino)phenyl]formamido}imino)hexanoic acid
null
null
null
InChI=1S/C23H17F4N3OS/c1-13-11-15(30-9-7-19(24)29-30)12-14(2)20(13)16-5-3-4-6-18(16)28-22(31)21-17(8-10-32-21)23(25,26)27/h3-12H,1-2H3,(H,28,31)
BDPFEKXSVRCRGH-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1=C(NC(=O)C2=C(C=CS2)C(F)(F)F)C=CC=C1)N1C=CC(F)=N1
C23H17F4N3OS
null
null
N-[4'-(3-fluoro-1H-pyrazol-1-yl)-2',6'-dimethyl-[1,1'-biphenyl]-2-yl]-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C21H31NO7/c1-2-3-5-8-12(23)9-6-4-7-10-14(24)22-13-11-21(28)19(27)15(16(13)25)17(26)18-20(21)29-18/h7,10,13,15-18,20,25-26,28H,2-6,8-9,11H2,1H3,(H,22,24)/b10-7+/t13-,15-,16-,17-,18-,20-,21+/m0/s1
BDPGWFYYYPWIAE-FPHDSEASSA-N
[H][C@@]12O[C@]1([H])[C@@]1(O)C[C@H](NC(=O)\C=C\CCCC(=O)CCCCC)[C@H](O)[C@@]([H])([C@@H]2O)C1=O
C21H31NO7
[H]C12OC1([H])C1(O)CC(NC(=O)C=CCCCC(=O)CCCCC)C(O)C([H])(C2O)C1=O
null
(2E)-7-oxo-N-[(1S,2S,4S,5S,6S,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.0²,⁴]decan-8-yl]dodec-2-enamide
{"alternativeParents":["CHEMONTID:0001096","CHEMONTID:0001670","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0000118","CHEMONTID:0001292","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
ISARIOTIN C
InChI=1S/C20H15ClF3N3O6S/c1-32-18-16(34(2,30)31)15(19(29)27(26-18)12-6-4-3-5-7-12)17(28)25-13-10-11(21)8-9-14(13)33-20(22,23)24/h3-10H,1-2H3,(H,25,28)
BDPKCKJIRRMGER-UHFFFAOYSA-N
COC1=NN(C2=CC=CC=C2)C(=O)C(C(=O)NC2=C(OC(F)(F)F)C=CC(Cl)=C2)=C1[S](C)(=O)=O
C20H15ClF3N3O6S
null
null
N-[5-chloro-2-(trifluoromethoxy)phenyl]-5-methanesulfonyl-6-methoxy-3-oxo-2-phenyl-2,3-dihydropyridazine-4-carboxamide
null
null
null
InChI=1S/C26H27F2N5O4S/c1-4-35-20-8-6-7-19(33-26(34)32(3)30-31-33)18(20)14-37-21-12-11-16(13-17(21)24(27)28)22-23(15-9-10-15)38-25(29-22)36-5-2/h6-8,11-13,15,24H,4-5,9-10,14H2,1-3H3
BDPOTXYWJVCVPP-UHFFFAOYSA-N
CCOC1=NC(=C(S1)C1CC1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2OCC)N2N=NN(C)C2=O)C=C1
C26H27F2N5O4S
CCOC1=NC(=C(S1)C1CC1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2OCC)N2N=NN(C)C2=O)C=C1
null
1-(2-{[4-(5-cyclopropyl-2-ethoxy-1,3-thiazol-4-yl)-2-(difluoromethyl)phenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H29F3N2/c28-27(29,30)26(17-10-18-32(26)21-25-15-8-3-9-16-25)22-31(19-23-11-4-1-5-12-23)20-24-13-6-2-7-14-24/h1-9,11-16H,10,17-22H2
BDPROYAYKXNKIZ-UHFFFAOYSA-N
C1CC(N(C1)CC2=CC=CC=C2)(CN(CC3=CC=CC=C3)CC4=CC=CC=C4)C(F)(F)F
C27H29F3N2
C1CC(N(C1)CC2=CC=CC=C2)(CN(CC3=CC=CC=C3)CC4=CC=CC=C4)C(F)(F)F
N-benzyl-N-[[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]methyl]-1-phenylmethanamine
dibenzyl({[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]methyl})amine
null
null
null
InChI=1S/C18H9ClO3/c19-12-9-20-18-16(11-6-2-4-8-14(11)22-18)15-10-5-1-3-7-13(10)21-17(12)15/h1-9H
BDPSONJBSOLHRR-UHFFFAOYSA-N
ClC1=COC2=C(C3=CC=CC=C3O2)C2=C1OC1=CC=CC=C21
C18H9ClO3
null
null
13-chloro-9,11,15-trioxapentacyclo[12.7.0.0²,¹⁰.0³,⁸.0¹⁶,²¹]henicosa-1(14),2(10),3,5,7,12,16,18,20-nonaene
null
null
null
InChI=1S/C22H19N9O3S/c1-12-23-6-7-31(12)15-9-24-21(25-10-15)28-20(32)17-18(35-16(26-17)11-34-2)13-4-3-5-14(8-13)19-27-22(33)30-29-19/h3-10H,11H2,1-2H3,(H,24,25,28,32)(H2,27,29,30,33)
BDPUMHVSHKSVAN-UHFFFAOYSA-N
COCC1=NC(C(=O)NC2=NC=C(C=N2)N2C=CN=C2C)=C(S1)C1=CC(=CC=C1)C1=NNC(=O)N1
C22H19N9O3S
null
null
2-(methoxymethyl)-N-[5-(2-methyl-1H-imidazol-1-yl)pyrimidin-2-yl]-5-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C11H10ClF4NO3S/c1-10(19,11(14,15)16)9(18)17-5-3-4-6(21(2)20)8(13)7(5)12/h3-4,19H,1-2H3,(H,17,18)/t10-,21?/m1/s1
BDPVRJAAXJVBQS-KXPFFURISA-N
C[C@@](C(=O)NC1=C(C(=C(C=C1)S(=O)C)F)Cl)(C(F)(F)F)O
C11H10ClF4NO3S
CC(C(=O)NC1=C(C(=C(C=C1)S(=O)C)F)Cl)(C(F)(F)F)O
(2R)-N-(2-chloro-3-fluoro-4-methylsulfinylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
(2R)-N-(2-chloro-3-fluoro-4-methanesulfinylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
{"alternativeParents":["CHEMONTID:0004632","CHEMONTID:0003282","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0001670","CHEMONTID:0001663","CHEMONTID:0002609","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000102...
{"ca":1,"ep":2,"us":1,"wo":1}
null
InChI=1S/C18H12N2O3/c1-20-17(21)15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)23-16(15)19-18(20)22/h2-10H,1H3
BDPYFJUKKRRDGA-UHFFFAOYSA-N
CN1C(=O)N=C2OC3=CC=CC=C3C(C3=CC=CC=C3)=C2C1=O
C18H12N2O3
CN1C(=O)N=C2OC3=CC=CC=C3C(C3=CC=CC=C3)=C2C1=O
null
3-methyl-5-phenyl-2H,3H,4H-chromeno[2,3-d]pyrimidine-2,4-dione
null
null
null
InChI=1S/C21H19NO3/c1-3-25-21(24)19-17(15-7-5-4-6-8-15)13-18(22-20(19)23)16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3,(H,22,23)
BDQAPUHMZPQAPA-UHFFFAOYSA-N
CCOC(=O)C1=C(C=C(NC1=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
C21H19NO3
CCOC(=O)C1=C(C=C(NC1=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
ethyl 6-(4-methylphenyl)-2-oxo-4-phenyl-1H-pyridine-3-carboxylate
ethyl 6-(4-methylphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carboxylate
{"alternativeParents":["CHEMONTID:0002414","CHEMONTID:0001091","CHEMONTID:0004151","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002317","...
null
null
InChI=1S/C34H32FN7O6/c1-19-16-39(29-25(35)15-23-28(31(29)48-2)41(21-7-8-21)17-24(30(23)43)34(46)47)13-14-40(19)18-42-26-6-4-3-5-22(26)27(33(42)45)37-38-32(44)20-9-11-36-12-10-20/h3-6,9-12,15,17,19,21H,7-8,13-14,16,18H2,1-2H3,(H,38,44)(H,46,47)
BDQBUFJCBSXKJM-UHFFFAOYSA-N
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCN(CN2C(=O)C(=NNC(=O)C3=CC=NC=C3)C3=CC=CC=C23)C(C)C1)C1CC1
C34H32FN7O6
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCN(CN2C(=O)C(=NNC(=O)C3=CC=NC=C3)C3=CC=CC=C23)C(C)C1)C1CC1
null
1-cyclopropyl-6-fluoro-8-methoxy-7-{3-methyl-4-[(2-oxo-3-{[(pyridin-4-yl)formamido]imino}-2,3-dihydro-1H-indol-1-yl)methyl]piperazin-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001144","CHEMONTID:0000053","CHEMONTID:0001716","CHEMONTID:0004403","CHEMONTID:0001715","CHEMONTID:0002414","CHEMONTID:0003999","CHEMONTID:0000211","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0001031","CHEMONTID:000239...
null
null
InChI=1S/C23H21ClF3N5O3/c1-4-6-19-21(28-12-35-19)14-9-13(2)20(10-17(14)24)34-11-15-16(23(25,26)27)7-5-8-18(15)32-22(33)31(3)29-30-32/h5,7-10,12H,4,6,11H2,1-3H3
BDQCISYOOFBIJP-UHFFFAOYSA-N
CCCC1=C(N=CO1)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C23H21ClF3N5O3
null
null
1-(2-{[5-chloro-2-methyl-4-(5-propyl-1,3-oxazol-4-yl)phenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H5F6N7O3/c16-14(17,18)11-12(15(19,20)21)26-27(25-11)9-2-1-8(28(29)30)3-10(9)31-13-23-5-7(4-22)6-24-13/h1-3,5-6H
BDQFCGBIDQFQLM-UHFFFAOYSA-N
FC(F)(F)C1=NN(N=C1C(F)(F)F)C1=C(OC2=NC=C(C=N2)C#N)C=C(C=C1)[N](=O)=O
C15H5F6N7O3
null
null
2-{2-[4,5-bis(trifluoromethyl)-2H-1,2,3-triazol-2-yl]-5-nitrophenoxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C27H22ClN5O5S2/c1-37-14-22-31-23(24(39-22)16-6-5-7-17(12-16)26-32-33-27(29)38-26)25(34)30-20-11-10-15(13-19(20)28)18-8-3-4-9-21(18)40(2,35)36/h3-13H,14H2,1-2H3,(H2,29,33)(H,30,34)
BDQIEYSKJHQHQQ-UHFFFAOYSA-N
COCC1=NC(C(=O)NC2=C(Cl)C=C(C=C2)C2=C(C=CC=C2)[S](C)(=O)=O)=C(S1)C1=CC(=CC=C1)C1=NN=C(N)O1
C27H22ClN5O5S2
null
null
5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-N-{3-chloro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C25H32N2O5S/c1-8-10-17-19(16-12-11-15(30-6)14-18(16)33-17)20-21(32-24(29)25(3,4)5)22(31-7)26-27(13-9-2)23(20)28/h11-12,14H,8-10,13H2,1-7H3
BDQILHZABICOTM-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)C(C)(C)C)=C(C2=C(CCC)SC3=CC(OC)=CC=C23)C1=O
C25H32N2O5S
null
null
3-methoxy-5-(6-methoxy-2-propyl-1-benzothiophen-3-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C13H19F3N2O4/c1-3-7(2)9(11(20)21)17-10(19)8-5-4-6-18(8)12(22)13(14,15)16/h7-9H,3-6H2,1-2H3,(H,17,19)(H,20,21)/t7-,8-,9-/m0/s1
BDQMQJIJXRIHKE-CIUDSAMLSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F)C(O)=O
C13H19F3N2O4
null
null
(2S,3S)-3-methyl-2-{[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]formamido}pentanoic acid
null
null
null
InChI=1S/C23H17Cl2F5N6O6S/c1-41-21(39)35-43(40)9-11(10-43)32-19(37)12-4-2-5-13(24)17(12)33-20(38)15-8-16(42-23(29,30)22(26,27)28)34-36(15)18-14(25)6-3-7-31-18/h2-8,11H,9-10H2,1H3,(H,32,37)(H,33,38)
BDQNCXWUJYJAAJ-UHFFFAOYSA-N
COC(=O)N=[S]1(=O)CC(C1)NC(=O)C1=C(NC(=O)C2=CC(OC(F)(F)C(F)(F)F)=NN2C2=C(Cl)C=CC=N2)C(Cl)=CC=C1
C23H17Cl2F5N6O6S
COC(=O)N=S1(=O)CC(C1)NC(=O)C1=C(NC(=O)C2=CC(OC(F)(F)C(F)(F)F)=NN2C2=C(Cl)C=CC=N2)C(Cl)=CC=C1
null
methyl N-(3-{3-chloro-2-[1-(3-chloropyridin-2-yl)-3-(1,1,2,2,2-pentafluoroethoxy)-1H-pyrazole-5-amido]benzamido}-1-oxo-1λ⁶-thietan-1-ylidene)carbamate
null
null
null
InChI=1S/C46H26N2O2/c1-2-13-29(14-3-1)37-26-38(33-20-10-15-27-11-4-6-16-31(27)33)48-46(47-37)30-21-23-36-40(25-30)50-45-41(36)34-18-8-9-19-35(34)44-43(45)42-32-17-7-5-12-28(32)22-24-39(42)49-44/h1-26H
BDQNNBLFJCEHLO-UHFFFAOYSA-N
O1C2=CC(=CC=C2C2=C1C1=C(OC3=CC=C4C=CC=CC4=C13)C1=CC=CC=C21)C1=NC(=CC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1
C46H26N2O2
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2-{3,18-dioxaheptacyclo[15.11.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁶.0¹⁹,²⁸.0²²,²⁷]octacosa-1(17),2(10),4,6,8,11,13,15,19,21,23,25,27-tridecaen-6-yl}-4-(naphthalen-1-yl)-6-phenylpyrimidine
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null
null