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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/C21H17N3O/c25-21(19-11-10-16-6-4-5-9-18(16)14-19)12-13-24-15-20(22-23-24)17-7-2-1-3-8-17/h1-11,14-15H,12-13H2
BLENXYOPTKUXHM-UHFFFAOYSA-N
O=C(CCN1C=C(N=N1)C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
C21H17N3O
null
null
1-(naphthalen-2-yl)-3-(4-phenyl-1H-1,2,3-triazol-1-yl)propan-1-one
null
null
null
InChI=1S/C20H22ClF3N8O3S2/c1-25-19(33)31-6-4-30(5-7-31)12-8-11(37(34,35)29-20(10-22)2-3-20)9-32-13(12)14(21)26-16(32)18-28-27-17(36-18)15(23)24/h8-9,15,29H,2-7,10H2,1H3,(H,25,33)
BLEOSPCHVTVROY-UHFFFAOYSA-N
CNC(=O)N1CCN(CC1)C2=CC(=CN3C2=C(N=C3C4=NN=C(S4)C(F)F)Cl)S(=O)(=O)NC5(CC5)CF
C20H22ClF3N8O3S2
CNC(=O)N1CCN(CC1)C2=CC(=CN3C2=C(N=C3C4=NN=C(S4)C(F)F)Cl)S(=O)(=O)NC5(CC5)CF
4-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N-methylpiperazine-1-carboxamide
4-{1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-{[1-(fluoromethyl)cyclopropyl]sulfamoyl}imidazo[1,5-a]pyridin-8-yl}-N-methylpiperazine-1-carboxamide
null
null
null
InChI=1S/C29H31F10NS2/c1-4-5-6-9-19(2)18-20(3)42-25(40-24-11-8-7-10-23(24)27(32,33)34)16-17-41-22-14-12-21(13-15-22)26(30,31)28(35,36)29(37,38)39/h7-8,10-17,19-20H,4-6,9,18H2,1-3H3/b17-16+,40-25?
BLEYGQREZDVSHV-ASFCYTMDSA-N
CCCCCC(C)CC(C)SC(\C=C\SC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F)=NC1=C(C=CC=C1)C(F)(F)F
C29H31F10NS2
null
null
(2E)-3-{[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]sulfanyl}-1-[(4-methylnonan-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C11H8N2S2Se2.C8Cl2N2O2/c1-2-6-7(3-1)17-11(16-6)10-14-8-9(15-10)13-5-4-12-8;9-5-6(10)8(14)4(2-12)3(1-11)7(5)13/h4-5H,1-3H2;
BLFAUDVARQUPMI-UHFFFAOYSA-N
ClC1=C(Cl)C(=O)C(C#N)=C(C#N)C1=O.C1CC2=C(C1)[Se]C([Se]2)=C1SC2=NC=CN=C2S1
C19H8Cl2N4O2S2Se2
null
null
2-{2H,4H,5H,6H-cyclopenta[d][1,3]diselenol-2-ylidene}-2H-[1,3]dithiolo[4,5-b]pyrazine; 4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
null
null
null
InChI=1S/C109H167N33O46S/c1-44(2)82(139-90(168)50(9)122-92(170)56(22-23-71(112)148)125-94(172)60(29-54-37-115-43-119-54)131-95(173)61(30-72(113)149)128-89(167)49(8)123-106(184)85(52(11)146)141-100(178)66(35-80(160)161)127-86(164)46(5)111)104(182)118-40-76(153)138-84(51(10)145)107(185)134-63(32-77(154)155)91(169)117-39-...
BLFCOMSUTFLBPS-XZXZLPKOSA-N
CSCC[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)N)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[...
C109H167N33O46S
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carboxypropanamido]-3-hydroxybutanamido]propanamido]-3-carbamoylpropanamido]-3-(1H-im...
null
null
null
InChI=1S/C11H12F2O2/c12-5-1-2-6-15-11-7-10(13)4-3-9(11)8-14/h3-4,7-8H,1-2,5-6H2
BLFHEZXYAWJOGK-UHFFFAOYSA-N
C1=CC(=C(C=C1F)OCCCCF)C=O
C11H12F2O2
C1=CC(=C(C=C1F)OCCCCF)C=O
4-fluoro-2-(4-fluorobutoxy)benzaldehyde
4-fluoro-2-(4-fluorobutoxy)benzaldehyde
null
null
null
InChI=1S/C24H19F6N5OS2/c25-23(26,27)18-10-19(24(28,29)30)35(33-18)12-20(36)34-8-6-15(7-9-34)21-32-16(13-37-21)22-31-11-17(38-22)14-4-2-1-3-5-14/h1-5,10-11,13,15H,6-9,12H2
BLFHKRWXEZOXGA-UHFFFAOYSA-N
FC(F)(F)C1=NN(CC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NC=C(S2)C2=CC=CC=C2)C(=C1)C(F)(F)F
C24H19F6N5OS2
null
null
2-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-1-{4-[4-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl}ethan-1-one
null
null
null
InChI=1S/C17H24N2O5/c1-4-12(2)16(17(22)23)18-15(21)10-19(13(3)20)24-11-14-8-6-5-7-9-14/h5-9,12,16H,4,10-11H2,1-3H3,(H,18,21)(H,22,23)/t12-,16-/m0/s1
BLFKLCOLNMCLCB-LRDDRELGSA-N
CC[C@H](C)[C@H](NC(=O)CN(OCC1=CC=CC=C1)C(C)=O)C(O)=O
C17H24N2O5
null
null
(2S,3S)-2-{2-[N-(benzyloxy)acetamido]acetamido}-3-methylpentanoic acid
null
null
null
InChI=1S/C22H21BrF2N2O3S/c1-4-7-12-8-6-9-14-13(12)10-11-15(31-22(24)25)17(14)18-19(30-16(28)5-2)20(23)26-27(3)21(18)29/h6,8-11,22H,4-5,7H2,1-3H3
BLFKPQRQUUCGPD-UHFFFAOYSA-N
CCCC1=CC=CC2=C1C=CC(SC(F)F)=C2C1=C(OC(=O)CC)C(Br)=NN(C)C1=O
C22H21BrF2N2O3S
null
null
3-bromo-5-{2-[(difluoromethyl)sulfanyl]-5-propylnaphthalen-1-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C25H26F2N6O2S/c1-36-21-8-3-2-7-19(21)29-25(35)32-13-11-31(12-14-32)24-28-20-9-10-33(23(34)22(20)30-24)15-16-17(26)5-4-6-18(16)27/h2-8H,9-15H2,1H3,(H,28,30)(H,29,35)
BLFKUTNTTYPVEG-UHFFFAOYSA-N
CSC1=C(NC(=O)N2CCN(CC2)C2=NC3=C(CCN(CC4=C(F)C=CC=C4F)C3=O)N2)C=CC=C1
C25H26F2N6O2S
null
null
4-{5-[(2,6-difluorophenyl)methyl]-4-oxo-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-N-[2-(methylsulfanyl)phenyl]piperazine-1-carboxamide
null
null
null
InChI=1S/C20H19NO4S2/c1-23-16-9-8-14(13-17(16)24-2)10-11-21-19(22)18(27-20(21)26)7-3-5-15-6-4-12-25-15/h3-9,12-13H,10-11H2,1-2H3/b5-3+,18-7?
BLFNBLLZACQDMM-UMXYYGFDSA-N
COC1=C(OC)C=C(CCN2C(=S)SC(=C\C=C\C3=CC=CO3)C2=O)C=C1
C20H19NO4S2
null
null
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C21H27N3O3Si/c1-21(2,3)28(18-11-7-5-8-12-18,19-13-9-6-10-14-19)27-16-17(23-24-22)15-20(25)26-4/h5-14,17H,15-16H2,1-4H3
BLFOKUJLHYPAFR-UHFFFAOYSA-N
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC(CC(=O)OC)N=[N+]=[N-]
C21H27N3O3Si
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC(CC(=O)OC)N=[N+]=[N-]
methyl 3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate
methyl 3-azido-4-[(tert-butyldiphenylsilyl)oxy]butanoate
null
null
null
InChI=1S/C46H72N10O15/c1-8-24(6)34(48)43(67)55-37(25(7)58)44(68)51-29(20-33(60)61)40(64)49-27(16-17-32(47)59)38(62)53-35(22(2)3)45(69)56-18-12-15-31(56)42(66)50-28(19-26-13-10-9-11-14-26)39(63)52-30(21-57)41(65)54-36(23(4)5)46(70)71/h9-11,13-14,22-25,27-31,34-37,57-58H,8,12,15-21,48H2,1-7H3,(H2,47,59)(H,49,64)(H,50,66)...
BLFPLYPKXZMBKM-QYGXBZFQSA-N
CC[C@H](C)[C@H](N)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](CC(O)=O)C(O)=N[C@@H](CCC(O)=N)C(O)=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CO)C(O)=N[C@@H](C(C)C)C(O)=O
C46H72N10O15
CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
null
{"alternativeparents":["CHEMONTID:0004321","CHEMONTID:0004315","CHEMONTID:0004317","CHEMONTID:0004330","CHEMONTID:0004310","CHEMONTID:0004322","CHEMONTID:0004148","CHEMONTID:0004316","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0000346","CHEMONTID:0001096","CHEMONTID:000166...
{"cn":4,"fi":3,"us":1}
null
InChI=1S/C41H45NO/c1-28-14-20-33(21-15-28)42(34-22-16-29(2)17-23-34)35-24-18-31(19-25-35)38(30-12-10-9-11-13-30)32-26-36(40(3,4)5)39(43)37(27-32)41(6,7)8/h9-27,38,43H,1-8H3
BLFPRWUNBMJPOO-UHFFFAOYSA-N
CC1=CC=C(C=C1)N(C1=CC=C(C)C=C1)C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
C41H45NO
null
null
4-({4-[bis(4-methylphenyl)amino]phenyl}(phenyl)methyl)-2,6-di-tert-butylphenol
null
null
null
InChI=1S/C47H84N12O14/c1-10-26(8)38(59-39(64)28(49)14-17-34(50)60)46(71)55-31(16-19-36(62)63)42(67)57-33(22-24(4)5)44(69)58-37(25(6)7)45(70)54-30(15-18-35(51)61)41(66)53-29(13-11-12-20-48)40(65)56-32(21-23(2)3)43(68)52-27(9)47(72)73/h23-33,37-38H,10-22,48-49H2,1-9H3,(H2,50,60)(H2,51,61)(H,52,68)(H,53,66)(H,54,70)(H,55,...
BLGDOYIYJVAJLA-YHLQJTEESA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O
C47H84N12O14
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanamido]butanoic acid
null
null
null
InChI=1S/C16H11ClF2N2O/c1-22-13-8-21-7-12(17)14(13)15(9-16(15,18)19)11-4-2-3-10(5-11)6-20/h2-5,7-8H,9H2,1H3
BLGDYTWXSNFYND-UHFFFAOYSA-N
COC1=CN=CC(Cl)=C1C1(CC1(F)F)C1=CC(=CC=C1)C#N
C16H11ClF2N2O
null
null
3-[1-(3-chloro-5-methoxypyridin-4-yl)-2,2-difluorocyclopropyl]benzonitrile
null
null
null
InChI=1S/C26H34O2/c1-6-28-26(27)18-20(4)12-15-24-21(5)13-16-23(19(2)3)25(24)17-14-22-10-8-7-9-11-22/h7-11,18-19,21,23H,6,12-13,15-16H2,1-5H3/b20-18+/t21-,23+/m1/s1
BLGIUFWSUARVBJ-OPFGUVMXSA-N
CCOC(=O)\C=C(/C)CCC1=C(C#CC2=CC=CC=C2)[C@@H](CC[C@H]1C)C(C)C
C26H34O2
CCOC(=O)C=C(C)CCC1=C(C#CC2=CC=CC=C2)C(CCC1C)C(C)C
null
ethyl (2E)-3-methyl-5-[(3S,6R)-6-methyl-2-(2-phenylethynyl)-3-(propan-2-yl)cyclohex-1-en-1-yl]pent-2-enoate
null
null
null
InChI=1S/C22H17F2N7O3S2/c1-27-36(33,34)16-5-3-2-4-15(16)20-28-9-14(10-29-20)30-21(32)18-17(31-22(24)35-18)11-6-12(19(25)26)8-13(23)7-11/h2-10,27H,1H3,(H3,25,26)(H,30,32)
BLGIZZHKKLCALJ-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(N=C(F)S2)C2=CC(=CC(F)=C2)C(N)=N)C=N1
C22H17F2N7O3S2
null
null
4-(3-carbamimidoyl-5-fluorophenyl)-2-fluoro-N-{2-[2-(methylsulfamoyl)phenyl]pyrimidin-5-yl}-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C16H10BrClF2N2/c1-22-15(9-3-2-4-10(19)7-9)14(16(18)21-22)12-6-5-11(20)8-13(12)17/h2-8H,1H3
BLGLGHRKDKNJJD-UHFFFAOYSA-N
CN1N=C(Cl)C(=C1C1=CC(F)=CC=C1)C1=C(Br)C=C(F)C=C1
C16H10BrClF2N2
null
null
4-(2-bromo-4-fluorophenyl)-3-chloro-5-(3-fluorophenyl)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C19H17FN2O5/c1-10(2)14-8-22-19(27-14)17-16(24)15(23)13(9-26-17)18(25)21-7-11-3-5-12(20)6-4-11/h3-6,8-10,24H,7H2,1-2H3,(H,21,25)
BLGOOIWGPAIXNS-UHFFFAOYSA-N
CC(C)C1=CN=C(O1)C1=C(O)C(=O)C(=CO1)C(=O)NCC1=CC=C(F)C=C1
C19H17FN2O5
null
null
N-[(4-fluorophenyl)methyl]-5-hydroxy-4-oxo-6-[5-(propan-2-yl)-1,3-oxazol-2-yl]-4H-pyran-3-carboxamide
null
null
null
InChI=1S/C17H20N2O/c20-16-13-4-1-2-7-15(13)18-17(19-16)9-10-8-14(17)12-6-3-5-11(10)12/h1-2,4,7,10-12,14,18H,3,5-6,8-9H2,(H,19,20)/t10-,11+,12+,14-,17+/m1/s1
BLGOVUHLPDSUJH-WHOOJLRASA-N
[H][C@]12C[C@]([H])([C@@]3([H])CCC[C@@]13[H])[C@]1(C2)NC(=O)C2=CC=CC=C2N1
C17H20N2O
null
null
(1'R,2S,2'S,6'S,7'R)-3,4-dihydro-1H-spiro[quinazoline-2,8'-tricyclo[5.2.1.0²,⁶]decan]-4-one
null
null
null
InChI=1S/C27H22N4O4/c1-34-21-6-7-22-23(15-21)24(35-27(22)33)14-18-3-2-4-20(13-18)26(32)31-11-9-30(10-12-31)25-8-5-19(16-28)17-29-25/h2-8,13-15,17H,9-12H2,1H3
BLGUHADDBLWMSK-UHFFFAOYSA-N
COC1=CC2=C(C=C1)C(=O)OC2=CC3=CC(=CC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)C#N
C27H22N4O4
COC1=CC2=C(C=C1)C(=O)OC2=CC3=CC(=CC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)C#N
6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
6-(4-{3-[(6-methoxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene)methyl]benzoyl}piperazin-1-yl)pyridine-3-carbonitrile
null
null
null
InChI=1S/C29H30F3NO5/c1-19(2)16-25(23-10-6-7-11-26(23)38-29(30,31)32)33-28(36)24-17-20(12-13-21(24)14-15-27(34)35)18-37-22-8-4-3-5-9-22/h3-13,17,19,25H,14-16,18H2,1-2H3,(H,33,36)(H,34,35)
BLGXAWWFHCBHOC-UHFFFAOYSA-N
CC(C)CC(NC(=O)C1=C(CCC(O)=O)C=CC(COC2=CC=CC=C2)=C1)C1=C(OC(F)(F)F)C=CC=C1
C29H30F3NO5
null
null
3-[2-({3-methyl-1-[2-(trifluoromethoxy)phenyl]butyl}carbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid
null
null
null
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17-,18-,19+/m0/s1
BLGXFZZNTVWLAY-UROMYXJWSA-N
COC(=O)[C@H]1[C@H](CC[C@@H]2[C@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
C21H26N2O3
COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
methyl (1S,15R,18S,19R,20R)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate
{"alternativeParents":["CHEMONTID:0002750","CHEMONTID:0001914","CHEMONTID:0004196","CHEMONTID:0003899","CHEMONTID:0001713","CHEMONTID:0002448","CHEMONTID:0000195","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0003416","CHEMONTID:0001292","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001661","CHEMONTID:000113...
null
null
InChI=1S/C40H40N2O5/c1-40(34-23-42(2)35-19-18-31(22-41)20-32(34)35)21-33-37(44-25-29-14-8-4-9-15-29)38(45-26-30-16-10-5-11-17-30)36(46-39(33)47-40)27-43-24-28-12-6-3-7-13-28/h3-20,23,33,36-39H,21,24-27H2,1-2H3/t33-,36-,37-,38-,39-,40+/m1/s1
BLHNMBSOPBEXEH-UXHDHQSYSA-N
[H][C@@]12O[C@@](C)(C[C@]1([H])[C@@H](OCC1=CC=CC=C1)[C@H](OCC1=CC=CC=C1)[C@@H](COCC1=CC=CC=C1)O2)C1=CN(C)C2=CC=C(C=C12)C#N
C40H40N2O5
null
null
3-[(2S,3aR,4R,5S,6R,7aR)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-methyl-hexahydro-2H-furo[2,3-b]pyran-2-yl]-1-methyl-1H-indole-5-carbonitrile
null
null
null
InChI=1S/C24H17BrF6N4O3S3/c1-3-41(37)22-20(33-18-11-17(16(25)12-35(18)22)38-19-6-4-5-7-32-19)34(2)21(36)13-8-14(39-23(26,27)28)10-15(9-13)40-24(29,30)31/h4-12H,3H2,1-2H3
BLHNTVGISIMWPV-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=C(OC3=CC=CC=N3)C(Br)=CN12)N(C)C(=O)C1=CC(SC(F)(F)F)=CC(SC(F)(F)F)=C1
C24H17BrF6N4O3S3
null
null
N-[6-bromo-3-(ethanesulfinyl)-7-(pyridin-2-yloxy)imidazo[1,2-a]pyridin-2-yl]-N-methyl-3,5-bis[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C23H26BrN5O2/c1-22(2,3)16-12-17(14-6-8-15(24)9-7-14)27-29-13-18(26-19(16)29)20(30)28-11-10-25-21(31)23(28,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,25,31)
BLHQGXGGEAQZPJ-UHFFFAOYSA-N
CC1(C(=O)NCCN1C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)Br)C(C)(C)C)C
C23H26BrN5O2
CC1(C(=O)NCCN1C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)Br)C(C)(C)C)C
4-[6-(4-bromophenyl)-8-tert-butylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one
4-[6-(4-bromophenyl)-8-tert-butylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one
null
{"wo":1}
null
InChI=1S/C42H38N8O4/c1-3-29(23-49-39(51)31-11-5-9-25-19-27(37-45-13-7-14-46-37)21-33(35(25)31)41(49)53)43-17-18-44-30(4-2)24-50-40(52)32-12-6-10-26-20-28(38-47-15-8-16-48-38)22-34(36(26)32)42(50)54/h5-16,19-22,29-30,43-44H,3-4,17-18,23-24H2,1-2H3/t29-,30-/m1/s1
BLHQKXAAIIMMGE-LOYHVIPDSA-N
CC[C@H](CN1C(=O)C2=CC=CC3=C2C(=CC(=C3)C2=NC=CC=N2)C1=O)NCCN[C@H](CC)CN1C(=O)C2=CC=CC3=C2C(=CC(=C3)C2=NC=CC=N2)C1=O
C42H38N8O4
null
null
3-[(2R)-2-[(2-{[(2R)-1-[2,4-dioxo-7-(pyrimidin-2-yl)-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-3-yl]butan-2-yl]amino}ethyl)amino]butyl]-7-(pyrimidin-2-yl)-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
null
null
null
InChI=1S/C34H33F2N3/c1-2-3-21-39-32(33(27-15-9-5-10-16-27)37-34(39)28-17-11-6-12-18-28)25-38(23-26-13-7-4-8-14-26)24-29-22-30(35)19-20-31(29)36/h4-20,22H,2-3,21,23-25H2,1H3
BLHXJVLNRMDFTB-UHFFFAOYSA-N
CCCCN1C(CN(CC2=CC=CC=C2)CC2=C(F)C=CC(F)=C2)=C(N=C1C1=CC=CC=C1)C1=CC=CC=C1
C34H33F2N3
CCCCN1C(=C(N=C1C2=CC=CC=C2)C3=CC=CC=C3)CN(CC4=CC=CC=C4)CC5=C(C=CC(=C5)F)F
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2,5-difluorophenyl)methyl]-1-phenylmethanamine
benzyl[(1-butyl-2,4-diphenyl-1H-imidazol-5-yl)methyl][(2,5-difluorophenyl)methyl]amine
{"alternativeParents":["CHEMONTID:0002633","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0002311","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002327","intermediateNodes":[...
{"ep":1,"jp":1,"wo":1}
null
InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h16,18-25H,6-15,17H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
BLIDKMJBIHKTCT-CJPSHIORSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C=C[C@]12C)[C@H](C)CCCC(C)C
C27H46
[H]C1(CCC2([H])C3([H])CCC4([H])CCCCC4(C)C3([H])C=CC12C)C(C)CCCC(C)C
null
(1R,3aS,3bS,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,11aH-cyclopenta[a]phenanthrene
null
null
null
InChI=1S/C10H20O6/c1-11-2-3-12-4-5-13-6-7-14-10-15-8-9-16-10/h10H,2-9H2,1H3
BLIIIEAMUARHNB-UHFFFAOYSA-N
COCCOCCOCCOC1OCCO1
C10H20O6
COCCOCCOCCOC1OCCO1
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1,3-dioxolane
2-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-1,3-dioxolane
null
null
null
InChI=1S/C13H8F2N4O4S/c1-24(20,21)7-4-17-13(18-5-7)22-11-8(14)2-3-16-10(11)12-9(15)6-19-23-12/h2-6H,1H3
BLILLIKETNIXLP-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(N=CC=C2F)C2=C(F)C=NO2)N=C1
C13H8F2N4O4S
null
null
2-{[4-fluoro-2-(4-fluoro-1,2-oxazol-5-yl)pyridin-3-yl]oxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C33H54N12O13/c1-16(41-31(56)22-8-5-11-45(22)24(48)14-39-28(53)18-6-3-9-36-18)26(51)38-13-23(47)40-17(2)27(52)42-19(7-4-10-37-33(34)35)29(54)43-20(12-25(49)50)30(55)44-21(15-46)32(57)58/h16-22,36,46H,3-15H2,1-2H3,(H,38,51)(H,39,53)(H,40,47)(H,41,56)(H,42,52)(H,43,54)(H,44,55)(H,49,50)(H,57,58)(H4,34,35,37)/t16-...
BLINUVYEFSPMLB-CPDXTSBQSA-N
C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C33H54N12O13
null
null
(3S)-3-[(2S)-5-carbamimidamido-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-(2-{[(2S)-pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}propanamido]acetamido}propanamido]pentanamido]-3-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C14H24O/c1-4-9-13(2)12-14(3)10-7-5-6-8-11-15/h4-5,7,9,12-13,15H,6,8,10-11H2,1-3H3/b7-5+,9-4+,14-12-/t13-/m0/s1
BLIWYVALRCMGFP-FDYOOQJWSA-N
C/C=C/[C@H](C)/C=C(/C)\C/C=C/CCCO
C14H24O
CC=CC(C)C=C(C)CC=CCCCO
(4E,7Z,9S,10E)-7,9-dimethyldodeca-4,7,10-trien-1-ol
(4E,7Z,9S,10E)-7,9-dimethyldodeca-4,7,10-trien-1-ol
{"alternativeParents":["CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001334","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001334","substituents":["Fatty alcohol","Organic oxygen compound","Hydrocarbon derivative","Pr...
null
null
InChI=1S/C31H32ClFN4O4/c1-4-16-40-30-23(31(38)39-3)10-11-26-29(30)36(2)27(34-26)18-37-14-12-20(13-15-37)25-6-5-7-28(35-25)41-19-21-8-9-22(32)17-24(21)33/h4-11,17,20H,1,12-16,18-19H2,2-3H3
BLIXKYRMWBYUMW-UHFFFAOYSA-N
CN1C(=NC2=C1C(=C(C=C2)C(=O)OC)OCC=C)CN3CCC(CC3)C4=NC(=CC=C4)OCC5=C(C=C(C=C5)Cl)F
C31H32ClFN4O4
CN1C(=NC2=C1C(=C(C=C2)C(=O)OC)OCC=C)CN3CCC(CC3)C4=NC(=CC=C4)OCC5=C(C=C(C=C5)Cl)F
methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-methyl-4-prop-2-enoxybenzimidazole-5-carboxylate
methyl 2-[(4-{6-[(4-chloro-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-methyl-7-(prop-2-en-1-yloxy)-1H-1,3-benzodiazole-6-carboxylate
null
null
null
InChI=1S/C23H29ClN8O2/c1-25-23(33)20-17(13-19(24)28-29-20)27-18-12-15(7-10-32-8-5-4-6-9-32)11-16(21(18)34-3)22-26-14-31(2)30-22/h11-14H,4-10H2,1-3H3,(H,25,33)(H,27,28)/i1D3
BLIZMQNWKKMKTC-FIBGUPNXSA-N
[2H]C([2H])([2H])NC(=O)C1=NN=C(C=C1NC2=CC(=CC(=C2OC)C3=NN(C=N3)C)CCN4CCCCC4)Cl
C23H29ClN8O2
CNC(=O)C1=NN=C(C=C1NC2=CC(=CC(=C2OC)C3=NN(C=N3)C)CCN4CCCCC4)Cl
6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-(2-piperidin-1-ylethyl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
6-chloro-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)-5-[2-(piperidin-1-yl)ethyl]phenyl]amino}-N-(²H₃)methylpyridazine-3-carboxamide
null
null
null
InChI=1S/C17H21NOS2/c1-12-10-18-11-15(20-5)16(12)21-14-8-6-7-13(9-14)19-17(2,3)4/h6-11H,1-5H3
BLIZQZUWXWAWII-UHFFFAOYSA-N
CSC1=CN=CC(C)=C1SC1=CC(OC(C)(C)C)=CC=C1
C17H21NOS2
null
null
4-{[3-(tert-butoxy)phenyl]sulfanyl}-3-methyl-5-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C24H18BrN7O3S/c25-22-12-20(32(31-22)16-9-10-19-18(11-16)23(26)29-13-28-19)24(33)30-15-7-5-14(6-8-15)17-3-1-2-4-21(17)36(27,34)35/h1-13H,(H,30,33)(H2,26,28,29)(H2,27,34,35)
BLJAORWYPPBEIH-UHFFFAOYSA-N
NC1=NC=NC2=C1C=C(C=C2)N1N=C(Br)C=C1C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C24H18BrN7O3S
NC1=NC=NC2=C1C=C(C=C2)N1N=C(Br)C=C1C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)S(N)(=O)=O
null
1-(4-aminoquinazolin-6-yl)-3-bromo-N-{2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C29H20Cl2F6N4O8S2/c1-51(45)21-22(29(35,36)37)40-41(20-16(30)10-15(11-17(20)31)28(32,33)34)23(21)39-27(44)49-25(26(50)47-13-14-6-3-2-4-7-14)48-19(42)12-38-24(43)18-8-5-9-46-18/h2-11,25H,12-13H2,1H3,(H,38,43)(H,39,44)
BLJCTWZHKSDMFA-UHFFFAOYSA-N
C[S](=O)C1=C(NC(=O)OC(OC(=O)CNC(=O)C2=CC=CO2)C(=S)OCC2=CC=CC=C2)N(N=C1C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C29H20Cl2F6N4O8S2
CS(=O)C1=C(NC(=O)OC(OC(=O)CNC(=O)C2=CC=CO2)C(=S)OCC2=CC=CC=C2)N(N=C1C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
null
2-(benzyloxy)-1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methanesulfinyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-sulfanylideneethyl 2-[(furan-2-yl)formamido]acetate
null
null
null
InChI=1S/C18H24IN3O3/c1-18(2,3)25-17(23)22-8-7-12(10-22)11-24-13-5-6-15-14(9-13)16(19)20-21(15)4/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m1/s1
BLJDMPVKQURVPT-GFCCVEGCSA-N
CC(C)(C)OC(=O)N1CC[C@H](C1)COC2=CC3=C(C=C2)N(N=C3I)C
C18H24IN3O3
CC(C)(C)OC(=O)N1CCC(C1)COC2=CC3=C(C=C2)N(N=C3I)C
tert-butyl (3R)-3-[(3-iodo-1-methylindazol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
tert-butyl (3R)-3-{[(3-iodo-1-methyl-1H-indazol-5-yl)oxy]methyl}pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C13H7F6N3O/c1-2-3-22-8-5-6(12(14,15)16)4-7(10(20)23)9(8)21-11(22)13(17,18)19/h1,4-5H,3H2,(H2,20,23)
BLJFAOXTUGSSCB-UHFFFAOYSA-N
NC(=O)C1=C2N=C(N(CC#C)C2=CC(=C1)C(F)(F)F)C(F)(F)F
C13H7F6N3O
null
null
1-(prop-2-yn-1-yl)-2,6-bis(trifluoromethyl)-1H-1,3-benzodiazole-4-carboxamide
null
null
null
InChI=1S/C12H18O/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-9,13H,2-5,10H2,1H3/i10D2
BLJFSKSNWKPEOR-KBMKNGFXSA-N
[2H]C([2H])(O)C1=CC=C(CCCCC)C=C1
C12H18O
null
null
(4-pentylphenyl)(²H₂)methanol
null
null
null
InChI=1S/C20H13N2O.C15H14N6.C6H5NO2.Os/c1-21-13-22(18-8-4-3-7-17(18)21)14-10-11-20-16(12-14)15-6-2-5-9-19(15)23-20;1-18-9-20(14-12(18)5-3-7-16-14)11-21-10-19(2)13-6-4-8-17-15(13)21;8-6(9)5-3-1-2-4-7-5;/h2-9,11-12H,1H3;3-8H,11H2,1-2H3;1-4H,(H,8,9);/q-3;-4;;+8/p-1
BLJGDDLXZCRCAK-UHFFFAOYSA-M
[C--]12=[Os+8]345(=[C--]6N(C)C7=CC=CN=C7N6CN1C1=NC=CC=C1N2C)=[C--]1N(C)C2=CC=CC=C2N1C1=CC2=C(OC6=CC=CC=C26)C=[C-]31.[N]41=CC=CC=C1C(=O)[O-]5 |c:7,9,19,21,32,34,46,58,60,t:5,17,30,39,41,44,48,52,56,(12.09,5.04,;13.43,9.28,;15.6,5.29,;17.13,5.08,;17.97,5.99,;17.41,3.57,;18.73,2.76,;18.68,1.21,;17.33,.48,;16.01,1.29,;16.0...
C41H31N9O3Os
null
null
10'',14'',16'-trimethyl-3-oxo-2,3-dihydrospiro[1λ³-oxa-3λ⁵-aza-2-osmacyclopenta[3,4-a]pyridine-1,14'-[10]oxa-[16,23]diaza-[14]osmahexacyclo[11.10.0.0³,¹¹.0⁴,⁹.0¹⁵,²³.0¹⁷,²²]tricosane-14,12''-[1,3,5,10,14,19]hexaaza-[12]osmapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]icosan]-1(11''),1(13''),1(15'),1',3'(11'),4',4'',6',6'',8',8'...
null
null
null
InChI=1S/C24H20Cl4F4N2O2/c25-22(26)23(27,28)36-20-6-1-3-15(11-20)13-34(14-21(33)24(30,31)32)17-4-2-5-19(12-17)35-18-9-7-16(29)8-10-18/h1-12,21-22H,13-14,33H2
BLJNUWKWCDFAPN-UHFFFAOYSA-N
NC(CN(CC1=CC(OC(Cl)(Cl)C(Cl)Cl)=CC=C1)C1=CC(OC2=CC=C(F)C=C2)=CC=C1)C(F)(F)F
C24H20Cl4F4N2O2
NC(CN(CC1=CC(OC(Cl)(Cl)C(Cl)Cl)=CC=C1)C1=CC(OC2=CC=C(F)C=C2)=CC=C1)C(F)(F)F
null
N-(2-amino-3,3,3-trifluoropropyl)-3-(4-fluorophenoxy)-N-{[3-(1,1,2,2-tetrachloroethoxy)phenyl]methyl}aniline
null
null
null
InChI=1S/C14H12BrF3N4O4S2/c1-2-28(24,25)12-11(20-13-21(12)4-9(15)27-13)22-7-19-8(3-10(22)23)5-26-6-14(16,17)18/h3-4,7H,2,5-6H2,1H3
BLJONGPPTSPKER-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2SC(Br)=CN12)N1C=NC(COCC(F)(F)F)=CC1=O
C14H12BrF3N4O4S2
null
null
3-[2-bromo-5-(ethanesulfonyl)imidazo[2,1-b][1,3]thiazol-6-yl]-6-[(2,2,2-trifluoroethoxy)methyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C25H18F4N2O5/c1-13-22(14-7-2-3-8-15(14)26)31(16-9-4-5-12-19(16)36-25(27,28)29)24(35)21(30-13)23(34)20-17(32)10-6-11-18(20)33/h2-5,7-9,12,32H,6,10-11H2,1H3
BLJVOWFYLLGXJU-UHFFFAOYSA-N
CC1=C(N(C(=O)C(=N1)C(=O)C1=C(O)CCCC1=O)C1=C(OC(F)(F)F)C=CC=C1)C1=C(F)C=CC=C1
C25H18F4N2O5
null
null
6-(2-fluorophenyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-5-methyl-1-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C35H32N4O2S/c1-38-30-19-18-26(25-17-16-23-10-8-9-11-24(23)20-25)21-29(30)32-33(38)34(41)39(28-14-6-3-7-15-28)35(37-32)42-22-31(40)36-27-12-4-2-5-13-27/h3,6-11,14-21,27H,2,4-5,12-13,22H2,1H3,(H,36,40)
BLJVXUFLTNOZEU-UHFFFAOYSA-N
CN1C2=C(C=C(C=C2)C3=CC4=CC=CC=C4C=C3)C5=C1C(=O)N(C(=N5)SCC(=O)NC6CCCCC6)C7=CC=CC=C7
C35H32N4O2S
CN1C2=C(C=C(C=C2)C3=CC4=CC=CC=C4C=C3)C5=C1C(=O)N(C(=N5)SCC(=O)NC6CCCCC6)C7=CC=CC=C7
N-cyclohexyl-2-(5-methyl-8-naphthalen-2-yl-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
N-cyclohexyl-2-{[5-methyl-8-(naphthalen-2-yl)-4-oxo-3-phenyl-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetamide
null
null
null
InChI=1S/2C12H8N3.2C2H4O2.2Pd/c2*1-2-5-11-10(4-1)6-9-15(11)12-13-7-3-8-14-12;2*1-2(3)4;;/h2*1-8H;2*1H3,(H,3,4);;/q2*-1;;;2*+2/p-2
BLJYULKNCLDRNQ-UHFFFAOYSA-L
C\C1=[O]\[Pd++]2([O-]\C(C)=[O]/[Pd++]3([O-]1)[C-]1=CC4=CC=CC=C4N1C1=NC=CC=[N]31)[C-]1=CC3=CC=CC=C3N1C1=NC=CC=[N]21 |c:6,15,17,24,34,36,43,t:1,11,13,22,26,30,32,41,45,(6.04,2.86,;6.95,4.11,;6.14,5.42,;6.5,6.92,;7.81,7.72,;9.31,7.36,;10.22,8.61,;10.12,6.05,;9.76,4.55,;8.44,3.75,;11.22,5.03,;12.13,6.27,;13.59,5.8,;14.93,6...
C28H22N6O4Pd2
null
null
null
null
null
null
InChI=1S/C29H29ClN2O3/c1-19-17-24(30)11-14-26(19)29(23-7-5-4-6-8-23)31-28(33)18-22-9-12-25(13-10-22)34-16-15-27-20(2)32-35-21(27)3/h4-14,17,29H,15-16,18H2,1-3H3,(H,31,33)
BLKDXWLXQDPDDS-UHFFFAOYSA-N
CC1=C(C=CC(=C1)Cl)C(C2=CC=CC=C2)NC(=O)CC3=CC=C(C=C3)OCCC4=C(ON=C4C)C
C29H29ClN2O3
CC1=C(C=CC(=C1)Cl)C(C2=CC=CC=C2)NC(=O)CC3=CC=C(C=C3)OCCC4=C(ON=C4C)C
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethoxy]phenyl]acetamide
N-[(4-chloro-2-methylphenyl)(phenyl)methyl]-2-{4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethoxy]phenyl}acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001091","CHEMONTID:0001030","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000...
{"us":1}
null
InChI=1S/C15H11N3O4/c19-12(20)9-17-14(21)11-7-4-8-16-13(11)18(15(17)22)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,20)
BLKHAXYDQTWYHD-UHFFFAOYSA-N
OC(=O)CN1C(=O)N(C2=CC=CC=C2)C2=NC=CC=C2C1=O
C15H11N3O4
null
null
2-{2,4-dioxo-1-phenyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-3-yl}acetic acid
null
null
null
InChI=1S/C19H21ClF3N3O3/c1-4-25-8-12-16(29-18(28)24-3)15(14-10(2)6-5-7-11(14)20)17(27)26(12)9-13(25)19(21,22)23/h5-7,12-13H,4,8-9H2,1-3H3,(H,24,28)
BLKLMJHUSXNESD-UHFFFAOYSA-N
CCN1CC2N(CC1C(F)(F)F)C(=O)C(=C2OC(=O)NC)C1=C(C)C=CC=C1Cl
C19H21ClF3N3O3
null
null
7-(2-chloro-6-methylphenyl)-2-ethyl-6-oxo-3-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl N-methylcarbamate
null
null
null
InChI=1S/C17H27ClN2O/c1-11(2)13(4)10-21-17-15(16(18)19-20(17)5)14-9-7-6-8-12(14)3/h12,14H,6-10H2,1-5H3
BLKMUHCYYKTEMH-UHFFFAOYSA-N
CC1CCCCC1C1=C(OCC(C)=C(C)C)N(C)N=C1Cl
C17H27ClN2O
null
null
3-chloro-5-[(2,3-dimethylbut-2-en-1-yl)oxy]-1-methyl-4-(2-methylcyclohexyl)-1H-pyrazole
null
null
null
InChI=1S/2C13H8N4O7.Fe.2H2O/c2*18-13-11(5-10(16(21)22)6-12(13)17(23)24)14-7-8-1-3-9(4-2-8)15(19)20;;;/h2*1-7,18H;;2*1H2/q;;+2;;/p-2
BLKQADQRKRZCCJ-UHFFFAOYSA-L
[OH2][Fe++]123([OH2])[O-]C4=C(C=C(C=C4[N]1=CC1=CC=C(C=C1)[N](=O)=O)[N](=O)=O)[N](=O)=O.O=[N](=O)C1=CC=C(C=[N]2C2=CC(=CC(=C2[O-]3)[N](=O)=O)[N](=O)=O)C=C1 |c:6,8,16,18,41,43,54,t:4,14,32,34,39,(10.05,6.74,;8.88,9.78,;7.18,12.73,;7.27,10.72,;5.67,9.78,;4.06,10.72,;2.45,9.78,;2.45,7.91,;4.06,6.98,;5.67,7.91,;8.88,7.91,;9....
C26H18FeN8O16
null
null
null
null
null
null
InChI=1S/C25H26F4N4O4/c1-6-37-23(34)22(33-36-5)20-10-8-7-9-19(20)15(2)30-31-16(3)21(32-35-4)17-11-13-18(14-12-17)25(28,29)24(26)27/h7-14,24H,6H2,1-5H3/b30-15+,31-16+,32-21-,33-22+
BLKVYKSJMJISIT-NOVXCUNJSA-N
CCOC(=O)C(=N\OC)\C1=C(C=CC=C1)/C(/C)=N/N=C(\C)/C(=N/OC)/C1=CC=C(C=C1)C(F)(F)C(F)F
C25H26F4N4O4
CCOC(=O)C(=NOC)C1=C(C=CC=C1)C(C)=NN=C(C)C(=NOC)C1=CC=C(C=C1)C(F)(F)C(F)F
null
ethyl (2E)-2-(methoxyimino)-2-{2-[(1E)-1-[(E)-2-[(1E)-1-(methoxyimino)-1-[4-(1,1,2,2-tetrafluoroethyl)phenyl]propan-2-ylidene]hydrazin-1-ylidene]ethyl]phenyl}acetate
null
null
null
InChI=1S/C22H19ClF5N7O3/c1-4-11-18(30-33(2)19(11)38-20(24)25)12-9-29-17(8-15(12)23)37-10-13-14(22(26,27)28)6-5-7-16(13)35-21(36)34(3)31-32-35/h5-9,20H,4,10H2,1-3H3
BLLCZEJUNASLGX-UHFFFAOYSA-N
CCC1=C(OC(F)F)N(C)N=C1C1=CN=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C22H19ClF5N7O3
null
null
1-{2-[({4-chloro-5-[5-(difluoromethoxy)-4-ethyl-1-methyl-1H-pyrazol-3-yl]pyridin-2-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C69H104N16O22/c1-35(2)29-47(62(99)81-48(30-36(3)4)63(100)82-50(33-54(73)89)65(102)79-46(69(106)107)15-10-11-27-70)80-60(97)43(21-24-53(72)88)76-57(94)37(5)74-59(96)44(22-25-55(90)91)77-58(95)38(6)75-66(103)51(34-86)84-61(98)45(23-26-56(92)93)78-64(101)49(32-39-13-8-7-9-14-39)83-67(104)52-16-12-28-85(52)68(105)...
BLLDWDIPEQJCIC-OBNUCGLBSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C69H104N16O22
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-4-carboxybutanamido]-3-hydroxypropanamido]propanamido]-4-carboxybutanamido]propanamido]-4-carbamoylbutanamido]-4-methylpentan...
null
null
null
InChI=1S/C45H55ClN6O5S/c1-4-6-23-49(24-7-5-2)45(55)42-41(46)31(3)52(47-42)40-19-17-35(28-38(40)44(54)51-26-21-33-15-11-12-16-36(33)30-51)43(53)48-58(56,57)37-18-20-39-34(27-37)22-25-50(39)29-32-13-9-8-10-14-32/h11-12,15-20,27-28,32H,4-10,13-14,21-26,29-30H2,1-3H3,(H,48,53)
BLLIVOFYDSUXAP-UHFFFAOYSA-N
CCCCN(CCCC)C(=O)C1=NN(C(=C1Cl)C)C2=C(C=C(C=C2)C(=O)NS(=O)(=O)C3=CC4=C(C=C3)N(CC4)CC5CCCCC5)C(=O)N6CCC7=CC=CC=C7C6
C45H55ClN6O5S
CCCCN(CCCC)C(=O)C1=NN(C(=C1Cl)C)C2=C(C=C(C=C2)C(=O)NS(=O)(=O)C3=CC4=C(C=C3)N(CC4)CC5CCCCC5)C(=O)N6CCC7=CC=CC=C7C6
N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
N,N-dibutyl-4-chloro-1-[4-({[1-(cyclohexylmethyl)-2,3-dihydro-1H-indol-5-yl]sulfonyl}carbamoyl)-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
null
{"jp":1,"us":2,"wo":1}
null
InChI=1S/C22H21ClFN5O2/c23-16-12-14(24)2-3-17(16)27-20(31)21-4-7-22(8-5-21,9-6-21)28-19(30)15-13-26-29-11-1-10-25-18(15)29/h1-3,10-13H,4-9H2,(H,27,31)(H,28,30)
BLLKJVYAQGJRNU-UHFFFAOYSA-N
FC1=CC(Cl)=C(NC(=O)C23CCC(CC2)(CC3)NC(=O)C2=C3N=CC=CN3N=C2)C=C1
C22H21ClFN5O2
C1CC2(CCC1(CC2)C(=O)NC3=C(C=C(C=C3)F)Cl)NC(=O)C4=C5N=CC=CN5N=C4
N-[1-[(2-chloro-4-fluorophenyl)carbamoyl]-4-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
N-{4-[(2-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octan-1-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
null
null
null
InChI=1S/C27H19BN2O2/c31-28(32)19-15-16-22-24(17-19)21-13-7-8-14-23(21)26-25(22)29-27(18-9-3-1-4-10-18)30(26)20-11-5-2-6-12-20/h1-17,31-32H
BLLLVXHUKAZTGV-UHFFFAOYSA-N
B(C1=CC2=C(C=C1)C3=C(C4=CC=CC=C42)N(C(=N3)C5=CC=CC=C5)C6=CC=CC=C6)(O)O
C27H19BN2O2
B(C1=CC2=C(C=C1)C3=C(C4=CC=CC=C42)N(C(=N3)C5=CC=CC=C5)C6=CC=CC=C6)(O)O
(1,2-diphenylphenanthro[9,10-d]imidazol-6-yl)boronic acid
{1,2-diphenyl-1H-phenanthro[9,10-d]imidazol-6-yl}boronic acid
null
null
null
InChI=1S/C22H16Cl2F5N7O2/c1-10-30-19(22(27,28)29)31-35(10)17-6-15(24)18(7-14(17)23)38-9-12-11(13-8-21(13,25)26)4-3-5-16(12)36-20(37)34(2)32-33-36/h3-7,13H,8-9H2,1-2H3
BLLMSTRHTXLYFO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(Cl)C=C(N2N=C(N=C2C)C(F)(F)F)C(Cl)=C1
C22H16Cl2F5N7O2
null
null
1-[2-({2,5-dichloro-4-[5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]phenoxy}methyl)-3-(2,2-difluorocyclopropyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H24ClF4N5O2S/c27-17-9-4-10-18-23(17)36(26(32)34-18)16-8-5-12-35(13-11-16)39(33,37)25-22(31)20(29)19(28)21(30)24(25)38-14-15-6-2-1-3-7-15/h1-4,6-7,9-10,16,33H,5,8,11-14H2,(H2,32,34)/t16-,39?/m1/s1
BLLNNKBTQUNUNF-YZULJHKHSA-N
NC1=NC2=CC=CC(Cl)=C2N1[C@@H]1CCCN(CC1)[S](=N)(=O)C1=C(OCC2=CC=CC=C2)C(F)=C(F)C(F)=C1F
C26H24ClF4N5O2S
null
null
{[(4R)-4-(2-amino-7-chloro-1H-1,3-benzodiazol-1-yl)azepan-1-yl][2-(benzyloxy)-3,4,5,6-tetrafluorophenyl]imino-λ⁶-sulfanyl}one
null
null
null
InChI=1S/C22H30F3N3O3/c1-13(2)16(27-19(30)31-20(3,4)5)18(29)28-17(21(6,7)12-26)14-8-10-15(11-9-14)22(23,24)25/h8-11,13,16-17H,1-7H3,(H,27,30)(H,28,29)
BLLOHUJNBPVDAD-UHFFFAOYSA-N
CC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C1=CC=C(C=C1)C(F)(F)F)C(C)(C)C#N
C22H30F3N3O3
CC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C1=CC=C(C=C1)C(F)(F)F)C(C)(C)C#N
null
tert-butyl N-[1-({2-cyano-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]ethyl}carbamoyl)-2-methylpropyl]carbamate
null
null
null
InChI=1S/C25H19F6N3O3S/c1-13-16(12-34(33-13)25(29,30)31)14-10-19(36-2)21(20(11-14)37-3)15-6-4-5-7-18(15)32-23(35)22-17(8-9-38-22)24(26,27)28/h4-12H,1-3H3,(H,32,35)
BLLRBBPRSQFVLP-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1C1=C(NC(=O)C2=C(C=CS2)C(F)(F)F)C=CC=C1)C1=CN(N=C1C)C(F)(F)F
C25H19F6N3O3S
null
null
N-{2',6'-dimethoxy-4'-[3-methyl-1-(trifluoromethyl)-1H-pyrazol-4-yl]-[1,1'-biphenyl]-2-yl}-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C24H23F3N4O3/c25-24(26,27)15-3-1-14(2-4-15)20-11-32-6-5-31(20)23(12-34-13-23)21-7-16-17-9-33-10-18(17)22(28)30-19(16)8-29-21/h1-4,7-8,20H,5-6,9-13H2,(H2,28,30)/t20-/m1/s1
BLLSISALJPHTLE-HXUWFJFHSA-N
NC1=NC2=CN=C(C=C2C2=C1COC2)C1(COC1)N1CCOC[C@@H]1C1=CC=C(C=C1)C(F)(F)F
C24H23F3N4O3
NC1=NC2=CN=C(C=C2C2=C1COC2)C1(COC1)N1CCOCC1C1=CC=C(C=C1)C(F)(F)F
null
8-{3-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]oxetan-3-yl}-1H,3H-furo[3,4-c]1,7-naphthyridin-4-amine
null
null
null
InChI=1S/C25H22O2S2/c1-19-10-8-9-15-23(19)24(26)25(28-18-21-13-6-3-7-14-21)27-17-22(29-25)16-20-11-4-2-5-12-20/h2-15,17H,16,18H2,1H3
BLLUJCDFTWYGKH-UHFFFAOYSA-N
CC1=CC=CC=C1C(=O)C2(OC=C(S2)CC3=CC=CC=C3)SCC4=CC=CC=C4
C25H22O2S2
CC1=CC=CC=C1C(=O)C2(OC=C(S2)CC3=CC=CC=C3)SCC4=CC=CC=C4
(4-benzyl-2-benzylsulfanyl-1,3-oxathiol-2-yl)-(2-methylphenyl)methanone
4-benzyl-2-(benzylsulfanyl)-2-(2-methylbenzoyl)-2H-1,3-oxathiole
null
null
null
InChI=1S/C16H12F4N4O2/c1-2-10(11-4-3-9(5-13(11)17)26-16(18,19)20)14-12(6-21-7-22-14)15-24-23-8-25-15/h3-8,10H,2H2,1H3
BLLVDSMJEAULAV-UHFFFAOYSA-N
CCC(C1=C(F)C=C(OC(F)(F)F)C=C1)C1=NC=NC=C1C1=NN=CO1
C16H12F4N4O2
CCC(C1=C(F)C=C(OC(F)(F)F)C=C1)C1=NC=NC=C1C1=NN=CO1
null
4-{1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl}-5-(1,3,4-oxadiazol-2-yl)pyrimidine
null
null
null
InChI=1S/C15H12F3N9O4S2/c1-3-33(30,31)9-4-5-10(26-7-19-8(2)23-26)20-12(9)27-14(28)25-6-11(21-22-13(25)24-27)32(29)15(16,17)18/h4-7H,3H2,1-2H3
BLLVOQPELCWQPL-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)N1C=NC(C)=N1)N1N=C2N=NC(=CN2C1=O)[S](=O)C(F)(F)F
C15H12F3N9O4S2
null
null
2-[3-(ethanesulfonyl)-6-(3-methyl-1H-1,2,4-triazol-1-yl)pyridin-2-yl]-6-trifluoromethanesulfinyl-2H,3H-[1,2,4]triazolo[3,4-c][1,2,4]triazin-3-one
null
null
null
InChI=1S/C11H16N2O3/c1-6(2)5-9-11(16)13(8(4)14)7(3)10(15)12-9/h5-7H,1-4H3,(H,12,15)/b9-5-/t7-/m0/s1
BLLVORSEVUEMIH-VYVBZAQUSA-N
C[C@H]1C(=O)N/C(=C\C(C)C)/C(=O)N1C(=O)C
C11H16N2O3
CC1C(=O)NC(=CC(C)C)C(=O)N1C(=O)C
(3Z,6S)-1-acetyl-6-methyl-3-(2-methylpropylidene)piperazine-2,5-dione
(3Z,6S)-1-acetyl-6-methyl-3-(2-methylpropylidene)piperazine-2,5-dione
{"alternativeParents":["CHEMONTID:0003684","CHEMONTID:0001658","CHEMONTID:0003033","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000060","intermediateNodes":["CHEMONTID:0000347"]...
null
null
InChI=1S/C16H20ClN2O2PS/c1-18(2)13-7-5-9-15(11-13)20-22(17,23)21-16-10-6-8-14(12-16)19(3)4/h5-12H,1-4H3
BLLYMCKOKKRDPJ-UHFFFAOYSA-N
CN(C)C1=CC=CC(O[P](Cl)(=S)OC2=CC(=CC=C2)N(C)C)=C1
C16H20ClN2O2PS
null
null
O,O-bis[3-(dimethylamino)phenyl] chlorophosphonothioate
null
null
null
InChI=1S/C19H15F5N2O4/c1-10(6-19(22,23)24)2-3-18(28)9-29-16(27)13-4-11(20)5-14(15(13)18)30-17-25-7-12(21)8-26-17/h2,4-5,7-8,28H,3,6,9H2,1H3
BLLYTLBJNJRALS-UHFFFAOYSA-N
CC(CC(F)(F)F)=CCC1(O)COC(=O)C2=CC(F)=CC(OC3=NC=C(F)C=N3)=C12
C19H15F5N2O4
null
null
7-fluoro-5-[(5-fluoropyrimidin-2-yl)oxy]-4-hydroxy-4-(5,5,5-trifluoro-3-methylpent-2-en-1-yl)-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C25H25ClN2O3S2/c1-17(18-6-11-24-22(16-18)27-21-4-2-3-5-23(21)32-24)33(30,31)28-14-12-25(29,13-15-28)19-7-9-20(26)10-8-19/h2-11,16-17,27,29H,12-15H2,1H3
BLMAYMLXGNFNAD-UHFFFAOYSA-N
CC(C1=CC2=C(C=C1)SC3=CC=CC=C3N2)S(=O)(=O)N4CCC(CC4)(C5=CC=C(C=C5)Cl)O
C25H25ClN2O3S2
CC(C1=CC2=C(C=C1)SC3=CC=CC=C3N2)S(=O)(=O)N4CCC(CC4)(C5=CC=C(C=C5)Cl)O
4-(4-chlorophenyl)-1-[1-(10H-phenothiazin-2-yl)ethylsulfonyl]piperidin-4-ol
4-(4-chlorophenyl)-1-[1-(10H-phenothiazin-2-yl)ethanesulfonyl]piperidin-4-ol
null
null
null
InChI=1S/C16H15BrN6O/c1-9-20-15(22-23(9)2)14-13(6-5-12(21-14)10-3-4-10)24-16-18-7-11(17)8-19-16/h5-8,10H,3-4H2,1-2H3
BLMBUDYMBIQQPA-UHFFFAOYSA-N
CN1N=C(N=C1C)C1=C(OC2=NC=C(Br)C=N2)C=CC(=N1)C1CC1
C16H15BrN6O
null
null
5-bromo-2-{[6-cyclopropyl-2-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C27H30N6O3/c1-35-23-6-2-5-21(19-23)24-7-3-8-25-30-27(31-33(24)25)29-22-11-9-20(10-12-22)26(34)28-13-4-14-32-15-17-36-18-16-32/h2-3,5-12,19H,4,13-18H2,1H3,(H,28,34)(H,29,31)
BLMHBSWMTBLJTE-UHFFFAOYSA-N
COC1=CC=CC(=C1)C2=CC=CC3=NC(=NN32)NC4=CC=C(C=C4)C(=O)NCCCN5CCOCC5
C27H30N6O3
COC1=CC=CC(=C1)C2=CC=CC3=NC(=NN32)NC4=CC=C(C=C4)C(=O)NCCCN5CCOCC5
4-[[5-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
4-{[5-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino}-N-[3-(morpholin-4-yl)propyl]benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000314","CHEMONTID:0000178","CHEMONTID:0000284","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000392","CHEMONTID:0004144","CHEMONTID:0000099","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:000...
{"ca":1,"us":5}
null
InChI=1S/C22H25FN6O/c23-21-7-2-1-4-18(21)12-17-8-10-28(14-17)11-9-25-22(30)27-19-5-3-6-20(13-19)29-16-24-15-26-29/h1-7,13,15-17H,8-12,14H2,(H2,25,27,30)
BLMLIGDLVDWXGY-UHFFFAOYSA-N
FC1=C(CC2CCN(CCNC(=O)NC3=CC=CC(=C3)N3C=NC=N3)C2)C=CC=C1
C22H25FN6O
null
null
3-(2-{3-[(2-fluorophenyl)methyl]pyrrolidin-1-yl}ethyl)-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea
null
null
null
InChI=1S/C22H19ClF2N6O4/c1-12-6-4-9-17(31-22(32)30(3)28-29-31)15(12)11-33-21(35-20(24)25)27-26-13(2)18-10-14-7-5-8-16(23)19(14)34-18/h4-10,20H,11H2,1-3H3
BLMLMLDKJJBNQA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OC(F)F)=NN=C(C)C2=CC3=CC=CC(Cl)=C3O2)C(C)=CC=C1
C22H19ClF2N6O4
null
null
1-{2-[({2-[1-(7-chloro-1-benzofuran-2-yl)ethylidene]hydrazin-1-ylidene}(difluoromethoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H24BNO4S/c1-19(2)20(3,4)26-21(25-19)16-10-11-18-15(14-16)12-13-22(18)27(23,24)17-8-6-5-7-9-17/h5-11,14H,12-13H2,1-4H3
BLMOJVVMSWQNHA-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC=C2N(CCC2=C1)[S](=O)(=O)C1=CC=CC=C1
C20H24BNO4S
CC1(C)OB(OC1(C)C)C1=CC=C2N(CCC2=C1)S(=O)(=O)C1=CC=CC=C1
1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
{"alternativeParents":["CHEMONTID:0000211","CHEMONTID:0004233","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0002225","CHEMONTID:0001369","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001370","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"ep":1,"jp":1,"no":1,"us":1,"wo":1}
null
InChI=1S/C16H22BF3O3/c1-2-7-16(20)8-5-11(6-9-16)10-23-13-4-3-12(17(21)22)14(18)15(13)19/h3-4,11,21-22H,2,5-10H2,1H3/t11-,16+
BLMRJHIOZMSPHY-AITUWYQGSA-N
CCC[C@@]1(F)CC[C@H](COC2=C(F)C(F)=C(C=C2)B(O)O)CC1
C16H22BF3O3
null
null
(2,3-difluoro-4-{[(1r,4s)-4-fluoro-4-propylcyclohexyl]methoxy}phenyl)boronic acid
null
null
null
InChI=1S/C30H27ClN4O5/c31-21-6-4-19(5-7-21)17-35-18-26(30(38)34-39)25(12-13-28(35)36)29(37)33-22-8-10-23(11-9-22)40-27-3-1-2-20-16-32-15-14-24(20)27/h1-11,14-16,25-26,39H,12-13,17-18H2,(H,33,37)(H,34,38)/t25-,26-/m0/s1
BLMYRZMQJHAENV-UIOOFZCWSA-N
ONC(=O)[C@H]1CN(CC2=CC=C(Cl)C=C2)C(=O)CC[C@@H]1C(=O)NC1=CC=C(OC2=CC=CC3=C2C=CN=C3)C=C1
C30H27ClN4O5
ONC(=O)C1CN(CC2=CC=C(Cl)C=C2)C(=O)CCC1C(=O)NC1=CC=C(OC2=CC=CC3=C2C=CN=C3)C=C1
null
(3R,4S)-1-[(4-chlorophenyl)methyl]-N3-hydroxy-N4-[4-(isoquinolin-5-yloxy)phenyl]-7-oxoazepane-3,4-dicarboxamide
null
null
null
InChI=1S/C53H69N13O9/c1-2-3-19-38(63-53(57)75)46(69)62-40-27-44(67)58-22-11-10-20-37(45(54)68)60-47(70)41-24-31-13-4-7-16-34(31)28-64(41)49(72)39(21-12-23-59-52(55)56)61-48(71)42-25-32-14-5-8-17-35(32)29-65(42)51(74)43-26-33-15-6-9-18-36(33)30-66(43)50(40)73/h4-9,13-18,37-43H,2-3,10-12,19-30H2,1H3,(H2,54,68)(H,58,67)(H...
BLNAAGNDXPUSKK-OKXJKXJKSA-N
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H]2CC3=CC=CC=C3CN2C(=O)[C@@H](NC(=O)[C@H]4CC5=CC=CC=C5CN4C(=O)[C@@H]6CC7=CC=CC=C7CN6C1=O)CCCN=C(N)N)C(=O)N)NC(=O)N
C53H69N13O9
CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C2CC3=CC=CC=C3CN2C(=O)C(NC(=O)C4CC5=CC=CC=C5CN4C(=O)C6CC7=CC=CC=C7CN6C1=O)CCCN=C(N)N)C(=O)N)NC(=O)N
(1S,12R,15S,26S,29S,37S)-37-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-15-[3-(diaminomethylideneamino)propyl]-2,13,16,27,35,38-hexaoxo-3,14,17,28,34,39-hexazaheptacyclo[37.8.0.03,12.05,10.017,26.019,24.041,46]heptatetraconta-5,7,9,19,21,23,41,43,45-nonaene-29-carboxamide
(1S,12R,15S,26S,29S,37S)-15-(3-carbamimidamidopropyl)-13,27,35-trihydroxy-37-{[(2S)-1-hydroxy-2-[(C-hydroxycarbonimidoyl)amino]hexylidene]amino}-2,16,38-trioxo-3,14,17,28,34,39-hexaazaheptacyclo[37.8.0.0³,¹².0⁵,¹⁰.0¹⁷,²⁶.0¹⁹,²⁴.0⁴¹,⁴⁶]heptatetraconta-5,7,9,13,19,21,23,27,34,41,43,45-dodecaene-29-carboximidic acid
null
null
null
InChI=1S/C24H19F2N7O2S/c1-27-12-19-28-7-8-33(19)16-6-5-13(17(25)11-16)10-18(34)20-21(36-23(26)29-20)14-3-2-4-15(9-14)22-30-24(35)32-31-22/h2-9,11,27H,10,12H2,1H3,(H2,30,31,32,35)
BLNAYGAZLZGWGE-UHFFFAOYSA-N
CNCC1=NC=CN1C1=CC(F)=C(CC(=O)C2=C(SC(F)=N2)C2=CC(=CC=C2)C2=NNC(=O)N2)C=C1
C24H19F2N7O2S
null
null
3-(3-{2-fluoro-4-[2-(2-fluoro-4-{2-[(methylamino)methyl]-1H-imidazol-1-yl}phenyl)acetyl]-1,3-thiazol-5-yl}phenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C25H29F2N3/c1-19(2)18-30(3)29-24(25(26,27)23-9-6-16-28-17-23)22-14-12-21(13-15-22)11-10-20-7-4-5-8-20/h6,9,12-17,19-20H,4-5,7-8,18H2,1-3H3
BLNBYIMOKJWYAN-UHFFFAOYSA-N
CC(C)CN(C)N=C(C1=CC=C(C=C1)C#CC1CCCC1)C(F)(F)C1=CN=CC=C1
C25H29F2N3
null
null
3-{2-[4-(2-cyclopentylethynyl)phenyl]-1,1-difluoro-2-[2-methyl-2-(2-methylpropyl)hydrazin-1-ylidene]ethyl}pyridine
null
null
null
InChI=1S/C11H12O2/c1-3-9(2)6-7-10(12)11-5-4-8-13-11/h3-5,8H,1-2,6-7H2
BLNCPERCNAKDEW-UHFFFAOYSA-N
C=CC(=C)CCC(=O)C1=CC=CO1
C11H12O2
null
null
1-(furan-2-yl)-4-methylidenehex-5-en-1-one
null
null
null
InChI=1S/C19H11F2N5O2/c20-10-6-11(21)16(27)7-14(10)24-13-3-4-23-18-17(13)19(28)26-15-5-9(8-22)1-2-12(15)25-18/h1-7,27H,(H,26,28)(H2,23,24,25)
BLNFXBVDIFFNQY-UHFFFAOYSA-N
C1=CC2=C(C=C1C#N)NC(=O)C3=C(C=CN=C3N2)NC4=CC(=C(C=C4F)F)O
C19H11F2N5O2
C1=CC2=C(C=C1C#N)NC(=O)C3=C(C=CN=C3N2)NC4=CC(=C(C=C4F)F)O
4-(2,4-difluoro-5-hydroxyanilino)-5-oxo-6,11-dihydropyrido[2,3-b][1,5]benzodiazepine-8-carbonitrile
7-[(2,4-difluoro-5-hydroxyphenyl)amino]-9-oxo-2,4,10-triazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-13-carbonitrile
null
{"wo":1}
null
InChI=1S/C19H16Cl2N2O4/c20-10-1-4-15(12(21)9-10)27-11-5-7-19(8-6-11)16-13(23-18(19)26)2-3-14(22-16)17(24)25/h1-4,9,11H,5-8H2,(H,23,26)(H,24,25)/t11-,19-
BLNKDHKPWXFSNI-RRNAMWOMSA-N
OC(=O)C1=CC=C2NC(=O)[C@]3(CC[C@@H](CC3)OC3=C(Cl)C=C(Cl)C=C3)C2=N1
C19H16Cl2N2O4
null
null
(1r,4r)-4-(2,4-dichlorophenoxy)-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylic acid
null
null
null
InChI=1S/C33H38N10O4/c1-3-25(2)43-32(44)41(24-38-43)29-6-4-27(5-7-29)39-16-18-40(19-17-39)28-8-10-30(11-9-28)45-21-31-22-46-33(47-31,23-42-36-14-15-37-42)26-12-13-34-35-20-26/h4-15,20,24-25,31H,3,16-19,21-23H2,1-2H3/t25?,31-,33-/m1/s1
BLNLFJIJZOHRLQ-HRMDUFQSSA-N
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3N=CC=N3)(O2)C2=CN=NC=C2)C=C1
C33H38N10O4
null
null
1-(butan-2-yl)-4-{4-[4-(4-{[(2S,4R)-2-(pyridazin-4-yl)-2-[(2H-1,2,3-triazol-2-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C24H19N3O6S2/c25-34(30,31)20-15-11-18(12-16-20)22-6-2-4-8-24(22)35(32,33)26-19-13-9-17(10-14-19)21-5-1-3-7-23(21)27(28)29/h1-16,26H,(H2,25,30,31)
BLNLLDAKCLHNQV-UHFFFAOYSA-N
N[S](=O)(=O)C1=CC=C(C=C1)C1=C(C=CC=C1)[S](=O)(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[N](=O)=O
C24H19N3O6S2
NS(=O)(=O)C1=CC=C(C=C1)C1=C(C=CC=C1)S(=O)(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)N(=O)=O
null
N2-{2'-nitro-[1,1'-biphenyl]-4-yl}-[1,1'-biphenyl]-2,4'-disulfonamide
null
null
null
InChI=1S/C22H26ClN3O7/c1-31-14-7-6-11(10-15(14)32-2)26-18(21-24-8-9-33-21)20(23)25-17(22(26)30)19(29)16-12(27)4-3-5-13(16)28/h11,14-15,27H,3-10H2,1-2H3
BLNQBWDTGRQGDE-UHFFFAOYSA-N
COC1CCC(CC1OC)N1C(=O)C(=NC(Cl)=C1C1=NCCO1)C(=O)C1=C(O)CCCC1=O
C22H26ClN3O7
null
null
5-chloro-6-(4,5-dihydro-1,3-oxazol-2-yl)-1-(3,4-dimethoxycyclohexyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C30H37Cl4N3O5/c1-5-42-36-26(17-20(2)3)28(37-39-4)21-9-11-22(12-10-21)30(38)35-14-7-6-8-15-41-29-24(31)18-23(19-25(29)32)40-16-13-27(33)34/h9-13,18-20H,5-8,14-17H2,1-4H3,(H,35,38)/b36-26?,37-28+
BLNSFAYJRTXHEM-CKSSPMQJSA-N
CCON=C(CC(C)C)C(=N\OC)\C1=CC=C(C=C1)C(=O)NCCCCCOC1=C(Cl)C=C(OCC=C(Cl)Cl)C=C1Cl
C30H37Cl4N3O5
null
null
N-(5-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}pentyl)-4-[(3E)-5-(2-methylpropyl)-2,7-dioxa-3,6-diazanona-3,5-dien-4-yl]benzamide
null
null
null
InChI=1S/C16H18ClFN4O5S4/c1-9(2)29-12(23)8-27-22-13(11(18)7-10(17)14(22)28)19-15-20-3-5-31(25,26)6-4-21(20)16(24)30-15/h7,9H,3-6,8H2,1-2H3
BLNXDOPINNEYEX-UHFFFAOYSA-N
CC(C)SC(=O)CON1C(=S)C(Cl)=CC(F)=C1N=C1SC(=O)N2CC[S](=O)(=O)CCN12
C16H18ClFN4O5S4
null
null
3-({5-chloro-3-fluoro-1-[2-oxo-2-(propan-2-ylsulfanyl)ethoxy]-6-sulfanylidene-1,6-dihydropyridin-2-yl}imino)-hexahydro-7λ⁶-[1,3,4]thiadiazolo[3,4-d][1,4,5]thiadiazepine-1,7,7-trione
null
null
null
InChI=1S/C24H32OSi/c1-24(2,3)23(25)18-21(20-15-11-8-12-16-20)22(26(4,5)6)17-19-13-9-7-10-14-19/h7-17,21H,18H2,1-6H3/b22-17+
BLOAIQPEEVOCIT-OQKWZONESA-N
CC(C)(C)C(=O)CC(\C(=C/C1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C1
C24H32OSi
CC(C)(C)C(=O)CC(C(=CC1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C1
null
(6E)-2,2-dimethyl-5,7-diphenyl-6-(trimethylsilyl)hept-6-en-3-one
null
null
null
InChI=1S/C21H19N7O5S/c1-13-24-20(28(26-13)16-8-7-15(33-2)11-17(16)34(22,31)32)21(30)25-14-6-9-18(23-12-14)27-10-4-3-5-19(27)29/h3-12H,1-2H3,(H,25,30)(H2,22,31,32)
BLOBPIFRYQTCKJ-UHFFFAOYSA-N
COC1=CC(=C(C=C1)N1N=C(C)N=C1C(=O)NC1=CN=C(C=C1)N1C=CC=CC1=O)[S](N)(=O)=O
C21H19N7O5S
null
null
1-(4-methoxy-2-sulfamoylphenyl)-3-methyl-N-{2-oxo-2H-[1,2'-bipyridin]-5'-yl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C15H13ClN6O2.ClH/c1-24-12-6-8(4-5-22(12)23)13-10-7-9(16)2-3-11(10)19-15(20-13)21-14(17)18;/h2-7H,1H3,(H4,17,18,19,20,21);1H
BLODDPNMELXHFC-UHFFFAOYSA-N
Cl.COC1=CC(=CC=[N]1=O)C1=NC(NC(N)=N)=NC2=C1C=C(Cl)C=C2
C15H14Cl2N6O2
null
null
N-[6-chloro-4-(2-methoxy-1-oxo-1λ⁵-pyridin-4-yl)quinazolin-2-yl]guanidine hydrochloride
null
null
null
InChI=1S/C17H5Br2F7N2OS/c18-6-1-4(2-7(9(6)19)30-17(25)26)15-5(3-27-28-15)16(29)8-10(20)12(22)14(24)13(23)11(8)21/h1-3,17H,(H,27,28)
BLOKYLKOFYBKPO-UHFFFAOYSA-N
FC(F)SC1=C(Br)C(Br)=CC(=C1)C1=NNC=C1C(=O)C1=C(F)C(F)=C(F)C(F)=C1F
C17H5Br2F7N2OS
FC(F)SC1=C(Br)C(Br)=CC(=C1)C1=NNC=C1C(=O)C1=C(F)C(F)=C(F)C(F)=C1F
null
3-{3,4-dibromo-5-[(difluoromethyl)sulfanyl]phenyl}-4-(2,3,4,5,6-pentafluorobenzoyl)-1H-pyrazole
null
null
null
InChI=1S/C43H25N3O2/c1-3-11-26(12-4-1)35-25-36-33-22-20-29(24-39(33)48-40(36)34-17-8-7-15-30(34)35)43-45-41(27-13-5-2-6-14-27)44-42(46-43)28-19-21-32-31-16-9-10-18-37(31)47-38(32)23-28/h1-25H
BLOSRBRDLCPOES-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(C4=CC=CC=C42)OC5=C3C=CC(=C5)C6=NC(=NC(=N6)C7=CC8=C(C=C7)C9=CC=CC=C9O8)C1=CC=CC=C1
C43H25N3O2
C1=CC=C(C=C1)C2=CC3=C(C4=CC=CC=C42)OC5=C3C=CC(=C5)C6=NC(=NC(=N6)C7=CC8=C(C=C7)C9=CC=CC=C9O8)C1=CC=CC=C1
2-dibenzofuran-3-yl-4-phenyl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-1,3,5-triazine
2-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-4-phenyl-6-{8-phenyl-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-14-yl}-1,3,5-triazine
null
null
null
InChI=1S/C22H25N9/c1-4-31-21(16-10-24-15(3)25-11-16)29-18-19(26-13-27-22(18)31)28-17-7-9-30(12-17)20-14(2)6-5-8-23-20/h5-6,8,10-11,13,17H,4,7,9,12H2,1-3H3,(H,26,27,28)/t17-/m0/s1
BLOURNMBZALQPI-KRWDZBQOSA-N
CCN1C(=NC2=C(N[C@H]3CCN(C3)C3=C(C)C=CC=N3)N=CN=C12)C1=CN=C(C)N=C1
C22H25N9
CCN1C(=NC2=C(NC3CCN(C3)C3=C(C)C=CC=N3)N=CN=C12)C1=CN=C(C)N=C1
9-ethyl-N-[(3S)-1-(3-methylpyridin-2-yl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)purin-6-amine
9-ethyl-N-[(3S)-1-(3-methylpyridin-2-yl)pyrrolidin-3-yl]-8-(2-methylpyrimidin-5-yl)-9H-purin-6-amine
{"intermediateNodes":["CHEMONTID:0002987"],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0004152","CHEMONTID:0001262","CHEMONTID:0000283","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0000218","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["6-alkylaminopurine","Dialkylarylamine...
{"us":1}
null
InChI=1S/C13H9ClF3N3O/c1-4-9-7(14)5-8(15)11(18-9)10-6(2)12(20(3)19-10)21-13(16)17/h1,5,13H,2-3H3
BLOWLUPOWWGYJV-UHFFFAOYSA-N
CN1N=C(C(C)=C1OC(F)F)C1=C(F)C=C(Cl)C(=N1)C#C
C13H9ClF3N3O
CN1N=C(C(C)=C1OC(F)F)C1=C(F)C=C(Cl)C(=N1)C#C
null
3-chloro-6-[5-(difluoromethoxy)-1,4-dimethyl-1H-pyrazol-3-yl]-2-ethynyl-5-fluoropyridine
null
null
null
InChI=1S/C9H11BrO/c10-9-2-1-6-3-7(9)5-8(11)4-6/h1-2,6-7,9H,3-5H2/t6-,7+,9-/m0/s1
BLOWTGBSKQUYOL-OOZYFLPDSA-N
C1[C@H]2CC(=O)C[C@@H]1[C@H](C=C2)Br
C9H11BrO
C1C2CC(=O)CC1C(C=C2)Br
(1R,5S,8R)-8-bromobicyclo[3.3.1]non-6-en-3-one
(1R,5S,8R)-8-bromobicyclo[3.3.1]non-6-en-3-one
{"alternativeParents":["CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0003487","intermediateNodes":["CHEMONTID:0000118"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass":"CHEMONTID:0001831","substituents":["Cyc...
null
null
InChI=1S/C30H38FN3O4S/c1-5-23(4)29(30(35)36)32-39(37,38)34-19-17-33(18-20-34)27-14-12-24(13-15-27)10-11-25-7-6-8-26(21-25)28(31)16-9-22(2)3/h6-8,12-16,21-23,29,32H,5,9,17-20H2,1-4H3,(H,35,36)/b28-16-/t23-,29-/m0/s1
BLPCAKZBHHRARV-LFIVTLNVSA-N
CC[C@H](C)[C@H](N[S](=O)(=O)N1CCN(CC1)C1=CC=C(C=C1)C#CC1=CC(=CC=C1)C(\F)=C\CC(C)C)C(O)=O
C30H38FN3O4S
CCC(C)C(NS(=O)(=O)N1CCN(CC1)C1=CC=C(C=C1)C#CC1=CC(=CC=C1)C(F)=CCC(C)C)C(O)=O
null
(2S,3S)-2-[({4-[4-(2-{3-[(1Z)-1-fluoro-4-methylpent-1-en-1-yl]phenyl}ethynyl)phenyl]piperazin-1-yl}sulfonyl)amino]-3-methylpentanoic acid
null
null
null
InChI=1S/C19H13IN2O/c20-13-9-10-16-17(18(13)23)11-5-1-2-6-12(11)19-21-14-7-3-4-8-15(14)22(16)19/h1-8,13H,9-10H2
BLPDPTZGWJWOEZ-UHFFFAOYSA-N
IC1CCC2=C(C1=O)C1=CC=CC=C1C1=NC3=CC=CC=C3N21
C19H13IN2O
null
null
10-iodo-14,21-diazapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁵,²⁰]henicosa-1(21),2,4,6,8(13),15,17,19-octaen-9-one
null
null
null
InChI=1S/C20H29NO4S/c1-14-11-12-21-16(18(22)25-19(2,3)4)13-17(20(14,21)5)26(23,24)15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3/t14-,16-,17-,20-/m0/s1
BLPKOOBIRQITSC-PZUDOMRNSA-N
C[C@H]1CCN2[C@@H](C[C@@H]([C@]12C)[S](=O)(=O)C1=CC=CC=C1)C(=O)OC(C)(C)C
C20H29NO4S
null
null
tert-butyl (1S,3S,7S,7aS)-1-(benzenesulfonyl)-7,7a-dimethyl-hexahydro-1H-pyrrolizine-3-carboxylate
null
null
null