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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C27H31F2N9O4S2/c1-14-10-21(25(28)29)38(33-14)13-23(39)37-9-8-17(11-15(37)2)27-31-26(35-43-27)20-12-22(42-34-20)18-6-4-16-5-7-19(24(16)30-18)32-36-44(3,40)41/h4,6,10,15,17,22,25,36H,5,7-9,11-13H2,1-3H3
BJBUUWYUVAIYNU-UHFFFAOYSA-N
CC1CC(CCN1C(=O)CN1N=C(C)C=C1C(F)F)C1=NC(=NS1)C1=NOC(C1)C1=CC=C2CCC(=NN[S](C)(=O)=O)C2=N1
C27H31F2N9O4S2
null
null
N'-(2-{3-[5-(1-{2-[5-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]acetyl}-2-methylpiperidin-4-yl)-1,2,4-thiadiazol-3-yl]-4,5-dihydro-1,2-oxazol-5-yl}-5H,6H,7H-cyclopenta[b]pyridin-7-ylidene)methanesulfonohydrazide
null
null
null
InChI=1S/C69H69N7O7P2/c1-43(2)62(64(70)78)75-66(80)57(41-85(60-32-16-27-48-21-12-14-29-55(48)60)61-33-17-28-49-22-13-15-30-56(49)61)73-65(79)44(3)71-67(81)59-31-18-38-76(59)69(83)58(74-68(82)63(72-45(4)77)50-23-6-5-7-24-50)42-84(53-36-34-46-19-8-10-25-51(46)39-53)54-37-35-47-20-9-11-26-52(47)40-54/h5-17,19-30,32-37,39-...
BJBVDDKWAFYJJS-JCZRVFJOSA-N
CC(C)[C@@H](NC(=O)[C@H](CP(C1=CC=CC2=C1C=CC=C2)C1=CC=CC2=C1C=CC=C2)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CP(C1=CC2=C(C=CC=C2)C=C1)C1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](NC(C)=O)C1=CC=CC=C1)C(N)=O
C69H69N7O7P2
null
null
(2R)-2-[(2R)-3-[bis(naphthalen-1-yl)phosphanyl]-2-[(2R)-2-{[(2S)-1-[(2R)-3-[bis(naphthalen-2-yl)phosphanyl]-2-[(2R)-2-acetamido-2-phenylacetamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]propanamido]-3-methylbutanamide
null
null
null
InChI=1S/C3H5.Ni/c1-3-2;/h3H,1-2H2;/q-1;+1
BJBVPWZVEJDPPJ-UHFFFAOYSA-N
[CH2-]1[Ni+]2[CH2]=[CH]12
C3H5Ni
null
null
1-nickelabicyclo[1.1.0]but-3-en-1-ylium-2-uide
null
null
null
InChI=1S/C18H17F3N6O2S/c1-2-30(22,29)14-4-3-7-23-16(14)12-9-26(11-5-6-11)15(8-13(12)28)27-10-24-17(25-27)18(19,20)21/h3-4,7-11,22H,2,5-6H2,1H3
BJBVQRJFRLBLRH-UHFFFAOYSA-N
CC[S](=N)(=O)C1=C(N=CC=C1)C1=CN(C2CC2)C(=CC1=O)N1C=NC(=N1)C(F)(F)F
C18H17F3N6O2S
CCS(=N)(=O)C1=C(N=CC=C1)C1=CN(C2CC2)C(=CC1=O)N1C=NC(=N1)C(F)(F)F
null
1'-cyclopropyl-3-[ethyl(imino)oxo-λ⁶-sulfanyl]-6'-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-1',4'-dihydro-[2,3'-bipyridin]-4'-one
null
null
null
InChI=1S/C20H19F5N8O2S/c1-4-36-15-9-26-13(8-27-15)16(20(23,24)25)28-29-18(17(21)22)35-10-12-11(2)6-5-7-14(12)33-19(34)32(3)30-31-33/h5-9,17H,4,10H2,1-3H3
BJBYYYICPDBULK-UHFFFAOYSA-N
CCSC1=CN=C(C=N1)C(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C(F)(F)F
C20H19F5N8O2S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{1-[5-(ethylsulfanyl)pyrazin-2-yl]-2,2,2-trifluoroethylidene}-2,2-difluoroethanehydrazonate
null
null
null
InChI=1S/C62H53N/c1-60(2)58-36-48(61-38-41-33-42(39-61)35-43(34-41)40-61)27-31-54(58)55-32-30-51(37-59(55)60)63(49-15-7-4-8-16-49)50-28-23-45(24-29-50)44-21-25-47(26-22-44)62(46-13-5-3-6-14-46)56-19-11-9-17-52(56)53-18-10-12-20-57(53)62/h3-32,36-37,41-43H,33-35,38-40H2,1-2H3/i21D,22D,23D,24D,25D,26D,28D,29D
BJBZEKBYKJRTFD-KWHHROGRSA-N
[2H]C1=C([2H])C(=C([2H])C([2H])=C1N(C1=CC=CC=C1)C1=CC=C2C3=CC=C(C=C3C(C)(C)C2=C1)C12CC3CC(CC(C3)C1)C2)C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1
C62H53N
[2H]C1=C([2H])C(=C([2H])C([2H])=C1N(C1=CC=CC=C1)C1=CC=C2C3=CC=C(C=C3C(C)(C)C2=C1)C12CC3CC(CC(C3)C1)C2)C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1
null
7-(adamantan-1-yl)-9,9-dimethyl-N-phenyl-N-[4'-(9-phenyl-9H-fluoren-9-yl)(2,2',3,3',5,5',6,6'-²H₈)-[1,1'-biphenyl]-4-yl]-9H-fluoren-2-amine
null
null
null
InChI=1S/C20H14ClF2N7O2S/c1-10-17(7-24)33-19(26-10)14-6-13(21)16(8-25-14)32-9-12-11(18(22)23)4-3-5-15(12)30-20(31)29(2)27-28-30/h3-6,8,18H,9H2,1-2H3
BJBZLLPQKVTTNR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=C(C=C2Cl)C2=NC(C)=C(S2)C#N)C(=CC=C1)C(F)F
C20H14ClF2N7O2S
null
null
2-(4-chloro-5-{[2-(difluoromethyl)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}pyridin-2-yl)-4-methyl-1,3-thiazole-5-carbonitrile
null
null
null
InChI=1S/C25H24F3N9O5S/c1-42-20-11-15(37(43(30,40)41)24(39)35-8-2-3-9-35)5-7-18(20)33-23(38)19-12-21(25(26,27)28)34-36(19)14-4-6-17-16(10-14)22(29)32-13-31-17/h4-7,10-13H,2-3,8-9H2,1H3,(H,33,38)(H2,29,31,32)(H2,30,40,41)
BJCBMBJIAVIWHK-UHFFFAOYSA-N
COC1=C(NC(=O)C2=CC(=NN2C2=CC3=C(C=C2)N=CN=C3N)C(F)(F)F)C=CC(=C1)N(C(=O)N1CCCC1)[S](N)(=O)=O
C25H24F3N9O5S
COC1=C(NC(=O)C2=CC(=NN2C2=CC3=C(C=C2)N=CN=C3N)C(F)(F)F)C=CC(=C1)N(C(=O)N1CCCC1)S(N)(=O)=O
null
1-(4-aminoquinazolin-6-yl)-N-{2-methoxy-4-[(pyrrolidine-1-carbonyl)(sulfamoyl)amino]phenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C26H26FN5OS/c1-16-9-10-17(13-21(16)27)14-24(33)28-22-15-18(11-12-23(22)34-26(2,3)4)19-7-5-6-8-20(19)25-29-31-32-30-25/h5-13,15H,14H2,1-4H3,(H,28,33)(H,29,30,31,32)
BJCDACTXTLWUQC-UHFFFAOYSA-N
CC1=C(F)C=C(CC(=O)NC2=C(SC(C)(C)C)C=CC(=C2)C2=C(C=CC=C2)C2=NN=NN2)C=C1
C26H26FN5OS
CC1=C(C=C(C=C1)CC(=O)NC2=C(C=CC(=C2)C3=CC=CC=C3C4=NNN=N4)SC(C)(C)C)F
N-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(3-fluoro-4-methylphenyl)acetamide
N-[4-(tert-butylsulfanyl)-2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-3-yl]-2-(3-fluoro-4-methylphenyl)acetamide
null
null
null
InChI=1S/C20H16F3N5O2S2/c1-27-19(29)28(26-25-27)15-4-3-5-17(31-2)13(15)10-30-16-7-6-12(18-9-24-11-32-18)8-14(16)20(21,22)23/h3-9,11H,10H2,1-2H3
BJCDRMLNGILCLJ-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=CN=CS1)C(F)(F)F
C20H16F3N5O2S2
null
null
1-methyl-4-[3-(methylsulfanyl)-2-{[4-(1,3-thiazol-5-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H17BrFN7O2S/c1-3-4-13-7-14(12(8-24)9-25-13)17-11-33-20(26-17)32-10-15-18(6-5-16(23)19(15)22)30-21(31)29(2)27-28-30/h5-7,9,11H,3-4,10H2,1-2H3
BJCIGRDOJWCOMG-UHFFFAOYSA-N
CCCC1=NC=C(C#N)C(=C1)C1=CSC(OCC2=C(C=CC(F)=C2Br)N2N=NN(C)C2=O)=N1
C21H17BrFN7O2S
null
null
4-(2-{[2-bromo-3-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-6-propylpyridine-3-carbonitrile
null
null
null
InChI=1S/C14H13NO4S/c1-19-12-6-7-14(20(15,17)18)13(8-12)11-4-2-10(9-16)3-5-11/h2-9H,1H3,(H2,15,17,18)
BJCLVZCVCJEHNB-UHFFFAOYSA-N
COC1=CC(C2=CC=C(C=O)C=C2)=C(C=C1)[S](N)(=O)=O
C14H13NO4S
COC1=CC(C2=CC=C(C=O)C=C2)=C(C=C1)S(N)(=O)=O
2-(4-formylphenyl)-4-methoxybenzenesulfonamide
4'-formyl-5-methoxy-[1,1'-biphenyl]-2-sulfonamide
null
null
null
InChI=1S/C21H19F3N4O3/c1-3-14-5-4-6-17(26-13-29)16(14)12-31-20-7-8-28(27-20)18-11-25-15(9-19(18)30-2)10-21(22,23)24/h4-9,11H,3,10,12H2,1-2H3
BJCMDIYFCFBIQR-UHFFFAOYSA-N
CCC1=CC=CC(N=C=O)=C1COC1=NN(C=C1)C1=CN=C(CC(F)(F)F)C=C1OC
C21H19F3N4O3
null
null
5-{3-[(2-ethyl-6-isocyanatophenyl)methoxy]-1H-pyrazol-1-yl}-4-methoxy-2-(2,2,2-trifluoroethyl)pyridine
null
null
null
InChI=1S/C23H27F3N6O4/c1-5-6-12-35-27-13-16-10-11-20(28-21(16)15(2)3)34-14-17-18(32-22(33)31(4)29-30-32)8-7-9-19(17)36-23(24,25)26/h7-11,13,15H,5-6,12,14H2,1-4H3
BNRRGOGSRXCLHY-UHFFFAOYSA-N
CCCCON=CC1=CC=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)N=C1C(C)C
C23H27F3N6O4
null
null
1-{2-[({5-[(butoxyimino)methyl]-6-(propan-2-yl)pyridin-2-yl}oxy)methyl]-3-(trifluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H32F2N2O7S/c1-37(19-23-11-7-8-16-36-23)45(40,41)29-27(20-9-5-4-6-10-20)33(22-14-12-21(13-15-22)31(34)35)32(39,30(29)38)28-25(43-3)17-24(42-2)18-26(28)44-33/h4-18,27,29-31,38-39H,19H2,1-3H3/t27-,29-,30-,32+,33+/m1/s1
BNRWIPINOFLDHQ-MOBRJKEQSA-N
COC1=CC(OC)=C2C(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)[S](=O)(=O)N(C)CC2=CC=CC=N2)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=C1
C33H32F2N2O7S
null
null
(2S,3S,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-10,12-dimethoxy-N-methyl-5-phenyl-N-[(pyridin-2-yl)methyl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-sulfonamide
null
null
null
InChI=1S/C24H29IN2O4/c1-6-9-15-10-11-17-18(12-15)30-13-16(7-2)19(17)20-21(31-24(29)14(4)5)22(25)26-27(8-3)23(20)28/h10-12,14H,6-9,13H2,1-5H3
BNSDIVUUGZPILS-UHFFFAOYSA-N
CCCC1=CC=C2C(OCC(CC)=C2C2=C(OC(=O)C(C)C)C(I)=NN(CC)C2=O)=C1
C24H29IN2O4
null
null
1-ethyl-5-(3-ethyl-7-propyl-2H-chromen-4-yl)-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C15H16O9/c16-5-1-2-7-6-8(3-4-9(7)17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,17-20H,(H,21,22)
BNSFAFHTGBHBAS-UHFFFAOYSA-N
OC1C(OC2=CC(C=CC=O)=C(O)C=C2)OC(C(O)C1O)C(O)=O
C15H16O9
null
null
3,4,5-trihydroxy-6-[4-hydroxy-3-(3-oxoprop-1-en-1-yl)phenoxy]oxane-2-carboxylic acid
null
null
null
InChI=1S/C20H14F5N7O/c1-31-10-15(16(30-31)18(21)22)19(33)28-3-2-11-4-12(6-26)17(13(5-11)7-27)32-9-14(8-29-32)20(23,24)25/h4-5,8-10,18H,2-3H2,1H3,(H,28,33)
BNSFBYODZYFZPC-UHFFFAOYSA-N
CN1C=C(C(=O)NCCC2=CC(C#N)=C(N3C=C(C=N3)C(F)(F)F)C(=C2)C#N)C(=N1)C(F)F
C20H14F5N7O
null
null
N-(2-{3,5-dicyano-4-[4-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}ethyl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C53H83N13O13S/c1-28(2)20-39(62-45(70)34(55)23-32-25-56-27-58-32)49(74)60-37(15-16-43(68)69)46(71)64-41(22-31-24-57-35-13-9-8-12-33(31)35)51(76)65-42(26-67)52(77)63-40(21-29(3)4)50(75)61-38(17-19-80-7)47(72)59-36(14-10-11-18-54)48(73)66-44(30(5)6)53(78)79/h8-9,12-13,24-25,27-30,34,36-42,44,57,67H,10-11,14-23,26...
BNSHMBPSFVSOSZ-CLLJCBAMSA-N
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(O)=O
C53H83N13O13S
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]bu...
null
null
null
InChI=1S/C30H36F2N4O3Si/c1-6-39-28-15-22(10-11-25(28)21-8-7-9-24(32)14-21)30(37)35(2)19-23-17-33-27(16-31)26-18-34-36(29(23)26)20-38-12-13-40(3,4)5/h7-11,14-15,17-18H,6,12-13,16,19-20H2,1-5H3
BNSHSOSOIKPTEM-UHFFFAOYSA-N
CCOC1=C(C=CC(=C1)C(=O)N(C)CC2=CN=C(C3=C2N(N=C3)COCC[Si](C)(C)C)CF)C4=CC(=CC=C4)F
C30H36F2N4O3Si
CCOC1=C(C=CC(=C1)C(=O)N(C)CC2=CN=C(C3=C2N(N=C3)COCC[Si](C)(C)C)CF)C4=CC(=CC=C4)F
3-ethoxy-N-[[4-(fluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
2-ethoxy-3'-fluoro-N-{[4-(fluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazolo[4,3-c]pyridin-7-yl]methyl}-N-methyl-[1,1'-biphenyl]-4-carboxamide
null
null
null
InChI=1S/C15H11ClN2O/c16-13-5-6-14(12(9-13)10-19)17-18-8-7-11-3-1-2-4-15(11)18/h1-10,17H
BNSJCHKIIGUEBK-UHFFFAOYSA-N
ClC1=CC(C=O)=C(NN2C=CC3=CC=CC=C23)C=C1
C15H11ClN2O
null
null
5-chloro-2-[(1H-indol-1-yl)amino]benzaldehyde
null
null
null
InChI=1S/C23H24N6O3S2/c24-21-17-7-6-15(13-29-9-2-1-3-10-29)11-18(17)26-23(30)20(21)22-27-19(33-28-22)14-34(31,32)16-5-4-8-25-12-16/h4-8,11-12H,1-3,9-10,13-14H2,(H3,24,26,30)
BNSJWDYTBDQVPU-UHFFFAOYSA-N
NC1=C(C2=NSC(C[S](=O)(=O)C3=CN=CC=C3)=N2)C(=O)NC2=CC(CN3CCCCC3)=CC=C12
C23H24N6O3S2
null
null
4-amino-7-[(piperidin-1-yl)methyl]-3-{5-[(pyridine-3-sulfonyl)methyl]-1,2,4-thiadiazol-3-yl}-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C28H19ClFNO2/c29-22-18-16-20(17-19-22)25(27(32)21-10-4-1-5-11-21)26(30)28(33)31(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19H/b26-25+
BNSKELPHQITFET-OCEACIFDSA-N
F\C(C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)=C(\C(=O)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
C28H19ClFNO2
null
null
(2E)-3-(4-chlorophenyl)-2-fluoro-4-oxo-N,N,4-triphenylbut-2-enamide
null
null
null
InChI=1S/C30H30N3.2C19H16N3.Ir/c1-3-9-20(10-4-1)22-15-18-27-24(19-22)29-23(16-17-25(31-29)21-11-5-2-6-12-21)30-32-26-13-7-8-14-28(26)33(27)30;2*20-13-15-6-5-9-17(12-15)22-14-21(16-7-1-2-8-16)18-10-3-4-11-19(18)22;/h7-8,13-15,17-21H,1-6,9-12H2;2*3-6,10-12,16H,1-2,7-8H2;/q-1;2*-3;+7
BNSKPZSTJBJQOR-UHFFFAOYSA-N
C1(N2C3=CC=CC=C3N3C4=CC(=CC=[C-]4[Ir+7]45(=[C--]6N(C7CCCC7)C7=CC=CC=C7N6C6=CC(=CC=[C-]46)C#N)([C-]4=CC(C6CCCCC6)=NC6=C4C4=[N]5C5=CC=CC=C5N4C4=CC=C(C5CCCCC5)C=C64)=[C--]23)C#N)CCCC1
C68H62IrN9
null
null
4',4''-dicyano-12,17-dicyclohexyl-10',10''-dicyclopentyl-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,8':10,8''-bis([1,10]diaza-[8]iridatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane)]-1(21),2,2',2'',4,4',4'',6,6',6'',9,9'(22),9''(22),11,11',11'',13,13',13'',15(20),15',15'',16,18-tetr...
null
null
null
InChI=1S/C24H25N3O5/c1-4-30-21(28)24(22(29)31-5-2)20-23(15-8-6-7-9-16(15)26-20)12-13-25-19(23)18(27-24)17-11-10-14(3)32-17/h6-11,20,26H,4-5,12-13H2,1-3H3
BNSRIEWRZOKOHM-UHFFFAOYSA-N
CCOC(=O)C1(N=C(C2=CC=C(C)O2)C2=NCCC22C1NC1=CC=CC=C21)C(=O)OCC
C24H25N3O5
null
null
10,10-diethyl 12-(5-methylfuran-2-yl)-8,11,14-triazatetracyclo[7.7.0.0¹,¹³.0²,⁷]hexadeca-2,4,6,11,13-pentaene-10,10-dicarboxylate
null
null
null
InChI=1S/C19H20N2O4/c1-4-12-7-11(2)8-15(24-3)16(12)17-18(22)20-9-13-5-6-14(25-13)10-21(20)19(17)23/h1,7-8,13-14,22H,5-6,9-10H2,2-3H3
BNSSNNRQAFDBCN-UHFFFAOYSA-N
COC1=CC(C)=CC(C#C)=C1C1=C(O)N2CC3CCC(CN2C1=O)O3
C19H20N2O4
COC1=CC(C)=CC(C#C)=C1C1=C(O)N2CC3CCC(CN2C1=O)O3
null
5-(2-ethynyl-6-methoxy-4-methylphenyl)-6-hydroxy-12-oxa-3,7-diazatricyclo[7.2.1.0³,⁷]dodec-5-en-4-one
null
null
null
InChI=1S/C46H65N11O6/c47-33(25-29-13-3-1-4-14-29)40(58)54-36-19-9-10-22-50-41(59)35(20-11-23-51-46(48)49)53-43(61)38(27-31-28-52-34-18-8-7-17-32(31)34)55-42(60)37(26-30-15-5-2-6-16-30)56-44(62)39-21-12-24-57(39)45(36)63/h1,3-4,7-8,13-14,17-18,28,30,33,35-39,52H,2,5-6,9-12,15-16,19-27,47H2,(H,50,59)(H,53,61)(H,54,58)(H,...
BNSVGSRHRXVNJN-LMBBXFTPSA-N
[H][C@@]12CCCN1C(=O)[C@@H](CCCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@@H](CC1CCCCC1)NC2=O)NC(=O)[C@@H](N)CC1=CC=CC=C1
C46H65N11O6
null
null
(2S)-N-[(3R,6S,9S,16R,21aS)-9-(3-carbamimidamidopropyl)-3-(cyclohexylmethyl)-6-[(1H-indol-3-yl)methyl]-1,4,7,10,17-pentaoxo-icosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclononadecan-16-yl]-2-amino-3-phenylpropanamide
null
null
null
InChI=1S/C22H21F3N2O3/c1-14-7-8-16-18(11-14)26(10-9-19(28)30-13-22(23,24)25)21(2)12-15-5-3-4-6-17(15)27(21)20(16)29/h3-8,11H,9-10,12-13H2,1-2H3
BNSWSHQKIQNQKJ-UHFFFAOYSA-N
CC1=CC=C2C(=O)N3C4=CC=CC=C4CC3(C)N(CCC(=O)OCC(F)(F)F)C2=C1
C22H21F3N2O3
null
null
2,2,2-trifluoroethyl 3-{3,5a-dimethyl-12-oxo-5H,5aH,6H,12H-indolo[2,1-b]quinazolin-5-yl}propanoate
null
null
null
InChI=1S/C18H18N2O4/c21-17-15(7-4-8-16(17)20(23)24)18(22)19-14-10-9-13(11-14)12-5-2-1-3-6-12/h1-8,13-14,21H,9-11H2,(H,19,22)
BNSZLGLYFSFCTE-UHFFFAOYSA-N
OC1=C(C=CC=C1[N](=O)=O)C(=O)NC1CCC(C1)C1=CC=CC=C1
C18H18N2O4
null
null
2-hydroxy-3-nitro-N-(3-phenylcyclopentyl)benzamide
null
null
null
InChI=1S/C17H13ClO3/c1-9-7-10(2)15-13(8-9)14(16(21-15)17(19)20)11-3-5-12(18)6-4-11/h3-8H,1-2H3,(H,19,20)
BNTDLGOTFKNWDP-UHFFFAOYSA-N
CC1=CC(=C2C(=C1)C(=C(O2)C(=O)O)C3=CC=C(C=C3)Cl)C
C17H13ClO3
CC1=CC(=C2C(=C1)C(=C(O2)C(=O)O)C3=CC=C(C=C3)Cl)C
3-(4-chlorophenyl)-5,7-dimethyl-1-benzofuran-2-carboxylic acid
3-(4-chlorophenyl)-5,7-dimethyl-1-benzofuran-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0001448","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002584","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ep":1}
null
InChI=1S/C30H37FN8/c1-37-17-13-25(20-38-15-4-6-24(19-38)18-23-9-11-26(31)12-10-23)28(21-37)36-30(33-22-32)35-27-7-2-3-8-29(27)39-16-5-14-34-39/h2-3,5,7-12,14,16,24-25,28H,4,6,13,15,17-21H2,1H3,(H2,33,35,36)
BNTGNXKNELHROM-UHFFFAOYSA-N
CN1CCC(CN2CCCC(CC3=CC=C(F)C=C3)C2)C(C1)NC(NC#N)=NC1=C(C=CC=C1)N1C=CC=N1
C30H37FN8
null
null
N'-cyano-N-[4-({3-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-1-methylpiperidin-3-yl]-N''-[2-(1H-pyrazol-1-yl)phenyl]guanidine
null
null
null
InChI=1S/C49H90N24O16/c1-22(50)36(80)69-31(14-15-33(76)77)42(86)66-24(3)38(82)70-29(12-8-18-61-48(55)56)43(87)72-30(13-9-19-62-49(57)58)44(88)71-28(11-7-17-60-47(53)54)41(85)67-25(4)39(83)73-35(26(5)74)45(89)63-20-32(75)68-27(10-6-16-59-46(51)52)40(84)65-23(2)37(81)64-21-34(78)79/h22-31,35,74H,6-21,50H2,1-5H3,(H,63,89)...
BNTHOODVXQVPNV-XRMZWQAFSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)NCC(O)=O
C49H90N24O16
null
null
(4S)-4-[(2S)-2-aminopropanamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S,2R)-1-[({[(1S)-4-carbamimidamido-1-{[(1S)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}bu...
null
null
null
InChI=1S/C48H30N6S/c1-4-12-33(13-5-1)45-50-41(29-42(51-45)37-18-11-27-49-30-37)32-23-21-31(22-24-32)36-25-26-38-39-19-10-20-40(44(39)55-43(38)28-36)48-53-46(34-14-6-2-7-15-34)52-47(54-48)35-16-8-3-9-17-35/h1-30H
BNTLFHKDHMKUHB-UHFFFAOYSA-N
S1C2=CC(=CC=C2C2=CC=CC(=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC(=NC(=C1)C1=CN=CC=C1)C1=CC=CC=C1
C48H30N6S
null
null
2,4-diphenyl-6-(11-{4-[2-phenyl-6-(pyridin-3-yl)pyrimidin-4-yl]phenyl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-1,3,5-triazine
null
null
null
InChI=1S/C16H11N3O3S/c17-7-8-18-12-4-2-1-3-11(12)13-6-5-10(22-13)9-14-15(20)19-16(21)23-14/h1-6,9,18H,8H2,(H,19,20,21)
BNTLIIOZMYTRRO-UHFFFAOYSA-N
O=C1NC(=O)C(S1)=CC1=CC=C(O1)C1=C(NCC#N)C=CC=C1
C16H11N3O3S
null
null
2-[(2-{5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}phenyl)amino]acetonitrile
null
null
null
InChI=1S/C14H14Cl2FN3O2/c1-7-9(16)6-20(19-7)12-10(17)5-8(15)11(18-12)13(21)22-14(2,3)4/h5-6H,1-4H3
BNTOSOJZDZGYKL-UHFFFAOYSA-N
CC1=NN(C=C1Cl)C1=C(F)C=C(Cl)C(=N1)C(=O)OC(C)(C)C
C14H14Cl2FN3O2
null
null
tert-butyl 3-chloro-6-(4-chloro-3-methyl-1H-pyrazol-1-yl)-5-fluoropyridine-2-carboxylate
null
null
null
InChI=1S/C16H19N9O2/c1-5-23(6-2)15(26)25-16(27)24(21-22-25)12-8-7-9-17-13(12)14-19-10(3)18-11(4)20-14/h7-9H,5-6H2,1-4H3
BNTSSDOZBABUET-UHFFFAOYSA-N
CCN(CC)C(=O)N1N=NN(C1=O)C1=C(N=CC=C1)C1=NC(C)=NC(C)=N1
C16H19N9O2
null
null
4-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)pyridin-3-yl]-N,N-diethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazole-1-carboxamide
null
null
null
InChI=1S/C14H9F6NS.C9H12O/c15-13(16,17)9-1-5-11(6-2-9)22(21)12-7-3-10(4-8-12)14(18,19)20;1-6-4-7(2)9(10)8(3)5-6/h1-8,21H;4-5,10H,1-3H3
BNTUXMSKRCTVDY-UHFFFAOYSA-N
CC1=CC(C)=C(O)C(C)=C1.FC(F)(F)C1=CC=C(C=C1)[S](=N)C1=CC=C(C=C1)C(F)(F)F
C23H21F6NOS
CC1=CC(C)=C(O)C(C)=C1.FC(F)(F)C1=CC=C(C=C1)S(=N)C1=CC=C(C=C1)C(F)(F)F
null
2,4,6-trimethylphenol; {bis[4-(trifluoromethyl)phenyl]-λ⁴-sulfanylidene}amine
null
null
null
InChI=1S/C20H32O5/c1-2-3-5-8-15(21)11-12-17-16(9-6-4-7-10-19(22)23)18-13-14-20(24-17)25-18/h4,6,11-12,15-18,20-21H,2-3,5,7-10,13-14H2,1H3,(H,22,23)/b6-4-,12-11+/t15-,16+,17+,18-,20+/m0/s1
BNTYUWDRZCZJTO-IZQJVCKPSA-N
[H][C@]12CC[C@]([H])(O1)[C@H](C\C=C/CCC(O)=O)[C@H](O2)\C=C\[C@@H](O)CCCCC
C20H32O5
[H]C12CCC([H])(O1)C(CC=CCCC(O)=O)C(O2)C=CC(O)CCCCC
null
(4Z)-6-[(1S,3R,4S,5S)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,8-dioxabicyclo[3.2.1]octan-4-yl]hex-4-enoic acid
null
null
null
InChI=1S/C19H11F3N6O4S/c20-10-2-3-12(24-6-10)9-1-4-14-27-15(18(28(14)8-9)33(23,29)30)17-26-13-5-11(31-19(21)22)7-25-16(13)32-17/h1-8,19H,(H2,23,29,30)
BNUFJRJDVFBVPI-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=C(F)C=N1)C1=NC2=CC(OC(F)F)=CN=C2O1
C19H11F3N6O4S
null
null
2-[6-(difluoromethoxy)-[1,3]oxazolo[5,4-b]pyridin-2-yl]-6-(5-fluoropyridin-2-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H20Br2ClN3O4/c1-11-8-18(16(23)9-13(11)19-12(2)20(24)26(3)25-19)31-10-14-15(22)6-5-7-17(14)27(29)21(28)30-4/h5-9,29H,10H2,1-4H3
BNUFZZDDWBDCOC-UHFFFAOYSA-N
COC(=O)N(O)C1=C(COC2=CC(C)=C(C=C2Br)C2=NN(C)C(Cl)=C2C)C(Br)=CC=C1
C21H20Br2ClN3O4
null
null
methyl N-(3-bromo-2-{[2-bromo-4-(5-chloro-1,4-dimethyl-1H-pyrazol-3-yl)-5-methylphenoxy]methyl}phenyl)-N-hydroxycarbamate
null
null
null
InChI=1S/C19H19F3N6O3S2/c1-2-33(30,31)17-15(27-18-24-8-11(9-28(17)18)25-10-6-7-10)26-16(29)12-4-3-5-13(14(12)23)32-19(20,21)22/h3-5,8-10,25H,2,6-7,23H2,1H3,(H,26,29)
BNUGUMDPMRSMDC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(NC(=O)C2=C(N)C(SC(F)(F)F)=CC=C2)N=C2N=CC(NC3CC3)=CN12
C19H19F3N6O3S2
null
null
2-amino-N-[6-(cyclopropylamino)-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-3-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C21H15BrClF2N5OS/c1-11-14(22)6-7-18(26-11)12-8-17(25)20(9-15(12)23)32-10-13-16(24)4-3-5-19(13)30-21(31)29(2)27-28-30/h3-9H,10H2,1-2H3
BNUHBVYMJWUEBQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(F)C=C(C(Cl)=C2)C2=CC=C(Br)C(C)=N2)C(F)=CC=C1
C21H15BrClF2N5OS
null
null
1-[2-({[4-(5-bromo-6-methylpyridin-2-yl)-5-chloro-2-fluorophenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C50H74N16O13S/c1-25(2)15-33(42(71)59-32(49(78)79)8-6-14-56-50(51)52)60-43(72)34(16-27-9-11-30(67)12-10-27)61-44(73)35(17-28-20-53-23-57-28)64-48(77)40(26(3)4)66-46(75)36(18-29-21-54-24-58-29)62-45(74)37(19-39(68)69)63-47(76)38(22-80)65-41(70)31-7-5-13-55-31/h9-12,20-21,23-26,31-38,40,55,67,80H,5-8,13-19,22H2,1...
BNUIPBSOZXZFBZ-WDHCYDCZSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C50H74N16O13S
null
null
(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-carboxy-2-[(2R)-2-{[(2S)-pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]pentanoic acid
null
null
null
InChI=1S/C19H18N4O3S/c20-10-12-3-1-4-13(9-12)17(18(24)22-11-14-5-2-8-27-14)23-15(19(25)26)6-7-16(23)21/h1-5,8-9,15,17,21H,6-7,11H2,(H,22,24)(H,25,26)
BNUKVFHCEGDMSZ-UHFFFAOYSA-N
OC(=O)C1CCC(=N)N1C(C(=O)NCC1=CC=CS1)C1=CC(=CC=C1)C#N
C19H18N4O3S
null
null
1-[(3-cyanophenyl)({[(thiophen-2-yl)methyl]carbamoyl})methyl]-5-iminopyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C107H163ClN28O20S/c1-5-6-28-75(102(153)135-50-22-35-86(135)100(151)132-82(104(155)156)56-66-36-40-69(108)41-37-66)127-101(152)87-57-68-27-13-14-33-84(68)136(87)89(140)60-120-90(141)72(29-15-17-45-109)123-97(148)81(58-70-59-116-62-121-70)131-98(149)83(61-137)133-96(147)79(54-65-25-11-8-12-26-65)129-91(142)73(30...
BNULZNZNZJHLQN-YNDXYLGMSA-N
[H][C@]12C[C@H](N(C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CO)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CCSC)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@...
C107H163ClN28O20S
null
null
(2S)-2-{[(2S)-1-[(2S)-2-{[(2S,3aS,7aS)-1-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-carbamimidamido-2-{[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[3-(methylsulfanyl)propanamido]-3-phenylpropanamido]pentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]pentanoy...
null
null
null
InChI=1S/C22H28N2O3/c1-23-17-7-4-3-6-15(17)21-11-13-24(26)12-5-8-20(19(21)24)9-10-22(21,23)16(14-20)18(25)27-2/h3-4,6-7,16,19H,5,8-14H2,1-2H3
BNUUKLQENFAVRA-UHFFFAOYSA-N
COC(=O)C1CC23CCC[N]4(=O)CCC5(C24)C2=CC=CC=C2N(C)C15CC3
C22H28N2O3
null
null
methyl 2-methyl-12-oxo-2,12λ⁵-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate
null
null
null
InChI=1S/C34H38N8O3S/c1-46(44,45)37-22-28-20-31(42(41-28)29-12-7-9-25(19-29)33-38-34(35)40-39-33)32(43)18-23-14-16-24(17-15-23)30-13-6-5-8-26(30)21-36-27-10-3-2-4-11-27/h5-9,12-17,19-20,27,36-37H,2-4,10-11,18,21-22H2,1H3,(H3,35,38,39,40)
BNUUSEKIVCUOET-UHFFFAOYSA-N
C[S](=O)(=O)NCC1=NN(C(=C1)C(=O)CC1=CC=C(C=C1)C1=C(CNC2CCCCC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)N1
C34H38N8O3S
null
null
N-({1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-5-(2-{2'-[(cyclohexylamino)methyl]-[1,1'-biphenyl]-4-yl}acetyl)-1H-pyrazol-3-yl}methyl)methanesulfonamide
null
null
null
InChI=1S/C34H35F7N8O3S/c1-42-53(50,32-30(38)28(36)27(35)29(37)31(32)52-18-34(39,40)41)46-22-15-23(26(51-6)16-25(22)48(4)14-13-47(2)3)45-33-43-12-11-21(44-33)20-17-49(5)24-10-8-7-9-19(20)24/h7-12,15-17H,13-14,18H2,1-6H3,(H,42,46,50)(H,43,44,45)
BNUWBPMDORDZQW-UHFFFAOYSA-N
CN[S](=O)(=NC1=CC(NC2=NC=CC(=N2)C2=CN(C)C3=CC=CC=C23)=C(OC)C=C1N(C)CCN(C)C)C1=C(OCC(F)(F)F)C(F)=C(F)C(F)=C1F
C34H35F7N8O3S
null
null
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-2,3,4,5-tetrafluoro-N-methyl-6-(2,2,2-trifluoroethoxy)benzene-1-sulfonoimidamide
null
null
null
InChI=1S/C20H21ClF4N2O4/c1-11-6-13(8-14(22)7-11)16-10-19(31-27-16,20(23,24)25)18(29)26-15-3-2-12(9-15)17(28)30-5-4-21/h6-8,12,15H,2-5,9-10H2,1H3,(H,26,29)/t12-,15-,19+/m0/s1
BNVASXLUTFPOIK-VRHCTWJESA-N
CC1=CC(F)=CC(=C1)C1=NO[C@](C1)(C(=O)N[C@H]1CC[C@@H](C1)C(=O)OCCCl)C(F)(F)F
C20H21ClF4N2O4
null
null
2-chloroethyl (1S,3S)-3-[(5R)-3-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-amido]cyclopentane-1-carboxylate
null
null
null
InChI=1S/C24H20N10O2S/c1-37(35,36)21-8-3-2-7-18(21)19-10-9-17(12-26-19)33-13-20-23(27-14-33)30-32-34(20)16-6-4-5-15(11-16)22-28-24(25)31-29-22/h2-12,14H,13H2,1H3,(H3,25,28,29,31)
BNVBEOPROBOKLV-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C=CC=C1)C1=NC=C(C=C1)N1CC2=C(N=NN2C2=CC(=CC=C2)C2=NN=C(N)N2)N=C1
C24H20N10O2S
null
null
5-(3-{6-[6-(2-methanesulfonylphenyl)pyridin-3-yl]-1H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-1-yl}phenyl)-4H-1,2,4-triazol-3-amine
null
null
null
InChI=1S/C56H37NO/c1-3-13-40(14-4-1)49-20-11-12-22-54(49)57(47-31-25-39(26-32-47)45-35-44-18-8-9-19-48(44)53(36-45)41-15-5-2-6-16-41)46-29-23-38(24-30-46)43-28-33-51-52-34-27-42-17-7-10-21-50(42)56(52)58-55(51)37-43/h1-37H
BNVFKEGFIDHVPV-UHFFFAOYSA-N
O1C2=CC(=CC=C2C2=CC=C3C=CC=CC3=C12)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C(=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1
C56H37NO
O1C2=CC(=CC=C2C2=CC=C3C=CC=CC3=C12)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C(=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1
null
N-(4-{17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-14-yl}phenyl)-N-[4-(4-phenylnaphthalen-2-yl)phenyl]-[1,1'-biphenyl]-2-amine
null
null
null
InChI=1S/C12H13N3O2S/c1-3-9-7-10(18(2)17)11(14-8-9)15-6-4-5-13-12(15)16/h4-8H,3H2,1-2H3
BNVFSKXUWSCOKW-UHFFFAOYSA-N
CCC1=CC(=C(N=C1)N1C=CC=NC1=O)[S](C)=O
C12H13N3O2S
null
null
1-(5-ethyl-3-methanesulfinylpyridin-2-yl)-1,2-dihydropyrimidin-2-one
null
null
null
InChI=1S/C16H19N5O8.Na/c22-15(23)14(29-16(24)28-12-7-17-2-3-18-12)20-5-4-19(13(20)9-21(25)26)8-11-1-6-27-10-11;/h2-3,7,9,11,14H,1,4-6,8,10H2,(H,22,23);/b13-9+;
BNVGSUACJBPSFN-KJEVSKRMSA-N
[Na].OC(=O)C(OC(=O)OC1=NC=CN=C1)N1CCN(CC2CCOC2)\C1=C/[N](=O)=O
C16H19N5NaO8
null
null
2-[(2E)-2-(nitromethylidene)-3-[(oxolan-3-yl)methyl]imidazolidin-1-yl]-2-{[(pyrazin-2-yloxy)carbonyl]oxy}acetic acid sodium
null
null
null
InChI=1S/C23H30N2O5/c1-5-18-15-17(2)7-8-19(18)20-21(26)23(25(22(20)27)11-6-14-28-3)9-12-24(13-10-23)30-16-29-4/h1,7-8,15,26H,6,9-14,16H2,2-4H3
BNVHACOBOHMJOS-UHFFFAOYSA-N
COCCCN1C(=O)C(=C(O)C11CCN(CC1)OCOC)C1=C(C=C(C)C=C1)C#C
C23H30N2O5
null
null
3-(2-ethynyl-4-methylphenyl)-4-hydroxy-8-(methoxymethoxy)-1-(3-methoxypropyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C32H32ClNO4/c1-37-26-16-24(33)17-27-30(26)31(36)25(19-35)28(21-8-4-2-5-9-21)29(22-10-6-3-7-11-22)32(31,38-27)23-14-12-20(18-34)13-15-23/h3,6-7,10-17,21,25,28-29,35-36H,2,4-5,8-9,19H2,1H3/t25-,28-,29+,31+,32-/m0/s1
BNVHCZQMMCFYNS-UTNAPOFQSA-N
COC1=C2C(O[C@]3([C@@H]([C@H]([C@H](CO)[C@@]23O)C2CCCCC2)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=CC(Cl)=C1
C32H32ClNO4
null
null
4-[(2R,3R,4R,5S,6R)-10-chloro-4-cyclohexyl-2-hydroxy-3-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]benzonitrile
null
null
null
InChI=1S/C28H33F3N2O3/c1-4-14-36-33-12-10-27(11-13-33)25(34)24(26(35)32-27)23-18(5-2)15-21(16-19(23)6-3)20-8-7-9-22(17-20)28(29,30)31/h7-9,15-17,34H,4-6,10-14H2,1-3H3,(H,32,35)
BNVLONRMOBYSRB-UHFFFAOYSA-N
CCCON1CCC2(CC1)NC(=O)C(=C2O)C1=C(CC)C=C(C=C1CC)C1=CC(=CC=C1)C(F)(F)F
C28H33F3N2O3
null
null
3-[3,5-diethyl-3'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-4-hydroxy-8-propoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C16H13F2N3O.C12H13N3/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18;1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h1-8,10-11,22H,9H2;3-8H,1-2H3,(H,13,14,15)
BNVZUOCBGYFANK-UHFFFAOYSA-N
CC1=CC(C)=NC(NC2=CC=CC=C2)=N1.OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1
C28H26F2N6O
null
null
1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol; 4,6-dimethyl-N-phenylpyrimidin-2-amine
null
null
null
InChI=1S/C55H32N4OS/c1-3-14-33(15-4-1)43-32-46-51(40-20-8-7-18-37(40)43)41-21-9-11-22-44(41)59(46)45-23-13-25-49-52(45)42-29-27-36(31-50(42)61-49)55-57-53(34-16-5-2-6-17-34)56-54(58-55)35-26-28-39-38-19-10-12-24-47(38)60-48(39)30-35/h1-32H
BNWDVFXFMYKXAO-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5N3C6=C7C8=C(C=C(C=C8)C9=NC(=NC(=N9)C1=CC2=C(C=C1)C1=CC=CC=C1O2)C1=CC=CC=C1)SC7=CC=C6
C55H32N4OS
C1=CC=C(C=C1)C2=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5N3C6=C7C8=C(C=C(C=C8)C9=NC(=NC(=N9)C1=CC2=C(C=C1)C1=CC=CC=C1O2)C1=CC=CC=C1)SC7=CC=C6
7-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylbenzo[c]carbazole
2-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-4-phenyl-6-(13-{5-phenyl-7H-benzo[c]carbazol-7-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-1,3,5-triazine
null
null
null
InChI=1S/C16H34N12O6/c17-13(18)25-2-5-8(30)9(31)6(28-16(23)24)12(33-5)34-11-4(27-15(21)22)1-3(26-14(19)20)7(29)10(11)32/h3-12,29-32H,1-2H2,(H4,17,18,25)(H4,19,20,26)(H4,21,22,27)(H4,23,24,28)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
BNWODYWXZNMCKX-HKEUSBCWSA-N
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N=C(N)N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=N)N)O)O)N=C(N)N)O)O)N=C(N)N
C16H34N12O6
C1C(C(C(C(C1N=C(N)N)OC2C(C(C(C(O2)CNC(=N)N)O)O)N=C(N)N)O)O)N=C(N)N
1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine
N-[(2R,3R,4R,5S,6R)-6-(carbamimidamidomethyl)-2-{[(1R,2R,3S,4R,6S)-4,6-dicarbamimidamido-2,3-dihydroxycyclohexyl]oxy}-4,5-dihydroxyoxan-3-yl]guanidine
{"alternativeParents":["CHEMONTID:0002207","CHEMONTID:0002647","CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0002509","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0003152","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000282","intermediateNodes":[...
null
null
InChI=1S/C10H11NO/c12-10-9(6-7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1
BNWOFLCLCRHUTF-VIFPVBQESA-N
C1CNC(=O)[C@@H]1C2=CC=CC=C2
C10H11NO
C1CNC(=O)C1C2=CC=CC=C2
(3S)-3-phenylpyrrolidin-2-one
(3S)-3-phenylpyrrolidin-2-one
{"alternativeParents":["CHEMONTID:0003031","CHEMONTID:0002279","CHEMONTID:0000090","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002336","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":1}
null
InChI=1S/C14H15Cl2N3O5/c1-2-3-9-13(23)19(14(24)17-9)11-7(15)6-8(16)12(22)18(11)5-4-10(20)21/h6,9H,2-5H2,1H3,(H,17,24)(H,20,21)
BNWOWAOARDNNGX-UHFFFAOYSA-N
CCCC1NC(=O)N(C1=O)C1=C(Cl)C=C(Cl)C(=O)N1CCC(O)=O
C14H15Cl2N3O5
null
null
3-[3,5-dichloro-6-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-oxo-1,2-dihydropyridin-1-yl]propanoic acid
null
null
null
InChI=1S/C17H12N2O4/c1-23-13-8-4-6-11-15(13)17(22)19-14(20)9-10-5-2-3-7-12(10)18(19)16(11)21/h2-8H,9H2,1H3
BNWPAEFBYQVDKE-UHFFFAOYSA-N
COC1=C2C(=O)N3N(C(=O)C2=CC=C1)C1=CC=CC=C1CC3=O
C17H12N2O4
null
null
10-methoxy-6,11,13,14-tetrahydro-5a,12-diazatetraphene-6,11,13-trione
null
null
null
InChI=1S/C29H53N11O11S/c1-14(35-24(46)16(31)13-52)22(44)37-17(6-3-4-10-30)26(48)40-20(12-41)27(49)36-15(2)23(45)38-18(7-5-11-34-29(32)33)25(47)39-19(28(50)51)8-9-21(42)43/h14-20,41,52H,3-13,30-31H2,1-2H3,(H,35,46)(H,36,49)(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,42,43)(H,50,51)(H4,32,33,34)/t14-,15-,16-,17-,18-,19-,20-/m...
BNWRLPCPVCXWES-RBZZARIASA-N
C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C29H53N11O11S
CC(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCC(O)=O)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]propanamido]hexanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanamido]pentanedioic acid
null
null
null
InChI=1S/C17H15N3O4/c1-3-17(22)14-11(12(7-18)15(17)21)5-4-6-13(14)24-16-19-8-10(23-2)9-20-16/h4-6,8-9,12,22H,3H2,1-2H3
BNWZCHXARYKFAC-UHFFFAOYSA-N
CCC1(O)C(=O)C(C#N)C2=CC=CC(OC3=NC=C(OC)C=N3)=C12
C17H15N3O4
null
null
3-ethyl-3-hydroxy-4-[(5-methoxypyrimidin-2-yl)oxy]-2-oxo-2,3-dihydro-1H-indene-1-carbonitrile
null
null
null
InChI=1S/C21H19F2N3O4S2/c1-4-13-17(30-21(28)29-6-3)16(18(27)26(5-2)25-13)15-12-8-7-11(10-24)9-14(12)31-19(15)32-20(22)23/h7-9,20H,4-6H2,1-3H3
BNXFDUVWMDAQCN-UHFFFAOYSA-N
CCOC(=O)OC1=C(C2=C(SC(F)F)SC3=CC(=CC=C23)C#N)C(=O)N(CC)N=C1CC
C21H19F2N3O4S2
null
null
5-{6-cyano-2-[(difluoromethyl)sulfanyl]-1-benzothiophen-3-yl}-1,3-diethyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C23H40N2O3S/c1-6-18-14-19(7-2)16-22(15-18)28-13-12-24-17-20-8-10-21(11-9-20)25-29(26,27)23(3,4)5/h14-16,20-21,24-25H,6-13,17H2,1-5H3
BNXGNSBXTPXZGQ-UHFFFAOYSA-N
CCC1=CC(=CC(=C1)OCCNCC2CCC(CC2)NS(=O)(=O)C(C)(C)C)CC
C23H40N2O3S
CCC1=CC(=CC(=C1)OCCNCC2CCC(CC2)NS(=O)(=O)C(C)(C)C)CC
N-[4-[[2-(3,5-diethylphenoxy)ethylamino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
N-[4-({[2-(3,5-diethylphenoxy)ethyl]amino}methyl)cyclohexyl]-2-methylpropane-2-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003137","CHEMONTID:0002228","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenoxy compound","Phenol ether","Alkyl aryl ether","Monocyclic benzene moiety","Organic sulfoni...
{"us":2}
null
InChI=1S/C19H21N5OS/c1-26-17-6-2-5-16(12-17)22-18(25)14-23-8-10-24(11-9-23)19-15(13-20)4-3-7-21-19/h2-7,12H,8-11,14H2,1H3,(H,22,25)
BNXKHZQOUUPVDX-UHFFFAOYSA-N
CSC1=CC=CC(=C1)NC(=O)CN2CCN(CC2)C3=C(C=CC=N3)C#N
C19H21N5OS
CSC1=CC=CC(=C1)NC(=O)CN2CCN(CC2)C3=C(C=CC=N3)C#N
2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-[3-(methylsulfanyl)phenyl]acetamide
null
{"ca":1,"ep":1,"jp":1,"us":4}
null
InChI=1S/C21H14F6N6O3S/c1-32-15(14-8-11(6-7-29-14)20(22,23)24)3-2-13(19(32)34)18-16(37(28,35)36)4-5-17(31-18)33-10-12(9-30-33)21(25,26)27/h2-10H,1H3,(H2,28,35,36)
BNXNKNVOFDHQCJ-UHFFFAOYSA-N
CN1C(=O)C(=CC=C1C1=CC(=CC=N1)C(F)(F)F)C1=C(C=CC(=N1)N1C=C(C=N1)C(F)(F)F)[S](N)(=O)=O
C21H14F6N6O3S
null
null
1'-methyl-2'-oxo-6-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-6'-[4-(trifluoromethyl)pyridin-2-yl]-1',2'-dihydro-[2,3'-bipyridine]-3-sulfonamide
null
null
null
InChI=1S/C2H3Cl2NOSi/c1-7(3,4)5-2-6/h1H3
BNXUVARJMUWNCV-UHFFFAOYSA-N
C[Si](Cl)(Cl)N=C=O
C2H3Cl2NOSi
null
null
dichloro(isocyanato)methylsilane
null
null
null
InChI=1S/C17H15BrN2O3/c1-23-15-9-13(7-8-14(15)18)19-11-16(21)20(17(19)22)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
BNXVBSPMYKOITQ-UHFFFAOYSA-N
COC1=C(Br)C=CC(=C1)N1CC(=O)N(CC2=CC=CC=C2)C1=O
C17H15BrN2O3
COC1=C(Br)C=CC(=C1)N1CC(=O)N(CC2=CC=CC=C2)C1=O
3-benzyl-1-(4-bromo-3-methoxyphenyl)imidazolidine-2,4-dione
3-benzyl-1-(4-bromo-3-methoxyphenyl)imidazolidine-2,4-dione
null
{"wo":1}
null
InChI=1S/C40H42NOPSSi/c1-39(2,3)45(36-26-16-8-17-27-36,37-28-18-9-19-29-37)31-30-40(4,32-42)38(33-20-10-5-11-21-33)41-43(44,34-22-12-6-13-23-34)35-24-14-7-15-25-35/h5-29,38,42H,32H2,1-4H3,(H,41,44)/t38-,40-/m1/s1
BNXXSJMFPHLOQX-NPTUGSORSA-N
CC(C)(C)[Si](C#C[C@](C)(CO)[C@H](N[P](=S)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C40H42NOPSSi
CC(C)(C)[Si](C#CC(C)(CO)C(NP(=S)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
(2S)-4-(tert-butyldiphenylsilyl)-2-[(R)-{[diphenyl(sulfanylidene)-λ⁵-phosphanyl]amino}(phenyl)methyl]-2-methylbut-3-yn-1-ol
null
null
null
InChI=1S/C17H20FN3O7/c1-17(2,3)28-16(24)20-8-10(27-9-14(20)15(22)23)4-5-11-12(18)6-19-7-13(11)21(25)26/h4-7,10,14H,8-9H2,1-3H3,(H,22,23)/b5-4+/t10-,14+/m1/s1
BNXZESSFCJXLCC-IMXYWRDFSA-N
CC(C)(C)OC(=O)N1C[C@H](OC[C@H]1C(O)=O)\C=C\C1=C(F)C=NC=C1[N](=O)=O
C17H20FN3O7
null
null
(3S,6R)-4-[(tert-butoxy)carbonyl]-6-[(E)-2-(3-fluoro-5-nitropyridin-4-yl)ethenyl]morpholine-3-carboxylic acid
null
null
null
InChI=1S/C18H37O4PSi/c1-9-20-23(19,21-10-2)16-12-11-13-17(3)14-15-22-24(7,8)18(4,5)6/h11,13H,3,9-10,12,14-16H2,1-2,4-8H3/b13-11+
BNYCVBJKDZPJEJ-ACCUITESSA-N
CCO[P](=O)(CC\C=C\C(=C)CCO[Si](C)(C)C(C)(C)C)OCC
C18H37O4PSi
null
null
diethyl [(3E)-7-[(tert-butyldimethylsilyl)oxy]-5-methylidenehept-3-en-1-yl]phosphonate
null
null
null
InChI=1S/C24H31N3O6Si/c1-13(29)20(23(31)32-5)27-22(30)18-11-16-15-10-14(33-34(6,7)24(2,3)4)8-9-17(15)26-21(16)19(12-28)25-18/h8-13,20,26,29H,1-7H3,(H,27,30)/t13-,20+/m1/s1
BNYFCLPNWNWXKN-XCLFUZPHSA-N
COC(=O)[C@@H](NC(=O)C1=NC(C=O)=C2NC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1)[C@@H](C)O
C24H31N3O6Si
null
null
methyl (2S,3R)-2-({6-[(tert-butyldimethylsilyl)oxy]-1-formyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-3-hydroxybutanoate
null
null
null
InChI=1S/C15H13Cl2N5O5S/c1-25-11-4-9(22-20-13(16)14(17)21-22)10(5-12(11)26-2)27-15-18-6-8(7-19-15)28(3,23)24/h4-7H,1-3H3
BNYFHXHRHHHUDB-UHFFFAOYSA-N
COC1=CC(OC2=NC=C(C=N2)[S](C)(=O)=O)=C(C=C1OC)N1N=C(Cl)C(Cl)=N1
C15H13Cl2N5O5S
null
null
2-[2-(4,5-dichloro-2H-1,2,3-triazol-2-yl)-4,5-dimethoxyphenoxy]-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/2C12H17NO.C2H4O2.Mn/c2*1-2-3-6-9-13-10-11-7-4-5-8-12(11)14;1-2(3)4;/h2*4-5,7-8,10,14H,2-3,6,9H2,1H3;1H3,(H,3,4);/q;;;+3/p-3
BNYFYADSTDCAFL-UHFFFAOYSA-K
CCCCC[N]1=CC2=CC=CC=C2[O-][Mn+3]11([O-]C(C)=O)[O-]C2=CC=CC=C2C=[N]1CCCCC |c:9,11,24,26,29,t:5,7,22,(.08,7.14,;1.16,7.76,;2.24,7.14,;3.32,7.76,;4.39,7.14,;4.39,5.9,;3.09,5.67,;2.31,4.34,;.78,4.34,;,3,;.77,1.66,;2.31,1.66,;3.09,3,;4.39,2.82,;7.06,4.36,;7.06,1.87,;5.98,1.24,;4.91,1.87,;5.98,,;9.8,5.94,;11.1,5.71,;11.87,7....
C26H35MnN2O4
null
null
null
null
null
null
InChI=1S/C27H35NOS2/c1-5-21-16-22(6-2)18-26(17-21)30-15-14-27(31-25-12-10-20(3)11-13-25)28-23-8-7-9-24(19-23)29-4/h7-9,14-20,25H,5-6,10-13H2,1-4H3/b15-14+,28-27?
BNYGEELHWYXVNW-HKEKYZOPSA-N
CCC1=CC(S\C=C\C(SC2CCC(C)CC2)=NC2=CC(OC)=CC=C2)=CC(CC)=C1
C27H35NOS2
null
null
(2E)-3-[(3,5-diethylphenyl)sulfanyl]-N-(3-methoxyphenyl)-1-[(4-methylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C51H31N3S/c1-2-14-34(15-3-1)49-52-50(39-25-26-46-45(31-39)48-41-20-9-8-13-33(41)24-27-47(48)55-46)54-51(53-49)44-30-37-18-7-6-17-36(37)29-43(44)42-21-11-10-19-40(42)38-23-22-32-12-4-5-16-35(32)28-38/h1-31H/i4D,5D,10D,11D,16D,19D,21D,22D,23D,28D
BNYMDLACTCTXFO-AKUQFGNRSA-N
[2H]C1=CC2=C(C([2H])=C1[2H])C([2H])=C(C([2H])=C2[2H])C1=C(C([2H])=C([2H])C([2H])=C1[2H])C1=CC2=C(C=CC=C2)C=C1C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C2SC3=C(C2=C1)C1=CC=CC=C1C=C3
C51H31N3S
[2H]C1=CC2=C(C([2H])=C1[2H])C([2H])=C(C([2H])=C2[2H])C1=C(C([2H])=C([2H])C([2H])=C1[2H])C1=CC2=C(C=CC=C2)C=C1C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C2SC3=C(C2=C1)C1=CC=CC=C1C=C3
null
2-(3-{2-[(1,3,4,6,7,8-²H₆)naphthalen-2-yl](3,4,5,6-²H₄)phenyl}naphthalen-2-yl)-4-phenyl-6-{11-thiatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl}-1,3,5-triazine
null
null
null
InChI=1S/C46H73N13O18S/c1-20(2)10-26(40(70)56-30(46(76)77)11-21(3)4)52-41(71)28(13-33(48)64)54-42(72)29(14-34(49)65)55-45(75)37(22(5)62)59-36(67)16-50-35(66)15-51-39(69)27(12-23-6-8-24(63)9-7-23)53-43(73)32(18-61)58-44(74)31(17-60)57-38(68)25(47)19-78/h6-9,20-22,25-32,37,60-63,78H,10-19,47H2,1-5H3,(H2,48,64)(H2,49,65)(...
BNYMMGIYIWWDQJ-OAHAGGPMSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(O)=O
C46H73N13O18S
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(N)CS)C(C)O)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C20H20ClN7O4S/c1-12(17-16(11-22)18(23-2)26-28(17)20-24-6-5-7-25-20)27(3)19(29)13-8-14(21)10-15(9-13)32-33(4,30)31/h5-10,12H,1-4H3,(H,23,26)/t12-/m1/s1
BNYNDCJLOVEIJZ-GFCCVEGCSA-N
CNC1=NN(C([C@@H](C)N(C)C(=O)C2=CC(O[S](C)(=O)=O)=CC(Cl)=C2)=C1C#N)C1=NC=CC=N1
C20H20ClN7O4S
null
null
3-chloro-5-{[(1R)-1-[4-cyano-3-(methylamino)-1-(pyrimidin-2-yl)-1H-pyrazol-5-yl]ethyl](methyl)carbamoyl}phenyl methanesulfonate
null
null
null
InChI=1S/C22H22BrF3N2O3S/c1-10(2)21(30)31-17-16(20(29)28(4)27-19(17)23)15-14-9-13(22(24,25)26)7-6-12(14)8-11(3)18(15)32-5/h6-7,9-11H,8H2,1-5H3
BNYPXVNXAADNSH-UHFFFAOYSA-N
CSC1=C(C2=CC(=CC=C2CC1C)C(F)(F)F)C1=C(OC(=O)C(C)C)C(Br)=NN(C)C1=O
C22H22BrF3N2O3S
null
null
3-bromo-1-methyl-5-[3-methyl-2-(methylsulfanyl)-7-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C11H10ClNO/c1-3-4-11(14)13(2)10-7-5-9(12)6-8-10/h5-8H,1-2H3
BNYQEXOUPNPAAC-UHFFFAOYSA-N
CC#CC(=O)N(C)C1=CC=C(Cl)C=C1
C11H10ClNO
CC#CC(=O)N(C)C1=CC=C(C=C1)Cl
N-(4-chlorophenyl)-N-methylbut-2-ynamide
N-(4-chlorophenyl)-N-methylbut-2-ynamide
null
null
null
InChI=1S/C23H23N3O3/c1-16-4-2-5-18(10-16)21(13-25)20(22-8-7-17(12-24)14-26-22)11-23(27)29-15-19-6-3-9-28-19/h2,4-5,7-8,10,14,19-21H,3,6,9,11,15H2,1H3/t19?,20-,21+/m1/s1
BNYRMJISNCXULR-JUODMZLFSA-N
CC1=CC=CC(=C1)[C@H](C#N)[C@@H](CC(=O)OCC1CCCO1)C1=CC=C(C=N1)C#N
C23H23N3O3
null
null
(oxolan-2-yl)methyl (3R,4R)-4-cyano-3-(5-cyanopyridin-2-yl)-4-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C44H30N4.2C6H7N.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-6-2-4-7-5-3-6;/h1-25,27H,26,28H2;2*2-5H,1H3;/q-2;;;+3
BNYYHVVDXQAFLJ-UHFFFAOYSA-N
C1=CC(C)=CC=[N]1[Fe+3]123([N-]4C5=CC=C4C(=C4[N]1=C(C(=C1[N-]2C(=C(C2=[N]3C(=C5C3=CC=CC=C3)CC2)C2=CC=CC=C2)C=C1)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)[N]1=CC=C(C)C=C1 |c:0,3,5,10,12,15,18,20,24,26,29,34,36,44,46,49,54,56,59,64,66,74,t:32,42,52,62,69,71,(18.36,6.62,;19.7,5.85,;19.7,4.31,;20.93,3.6,;18.36,3.54,;17.03,4.31,;17.03,5...
C56H44FeN6
C1=CC(C)=CC=[N]1[Fe+3]123([N-]4C5=CC=C4C(=C4[N]1=C(C(=C1[N-]2C(=C(C2=[N]3C(=C5C3=CC=CC=C3)CC2)C2=CC=CC=C2)C=C1)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)[N]1=CC=C(C)C=C1
null
null
null
null
null
InChI=1S/C18H18ClN5O/c1-12-4-3-5-16(24-12)25-15-7-6-14(10-21-15)8-9-20-18-17(19)13(2)22-11-23-18/h3-7,10-11H,8-9H2,1-2H3,(H,20,22,23)
BNZIHZFTETZSNZ-UHFFFAOYSA-N
CC1=NC(OC2=CC=C(CCNC3=NC=NC(C)=C3Cl)C=N2)=CC=C1
C18H18ClN5O
null
null
5-chloro-6-methyl-N-(2-{6-[(6-methylpyridin-2-yl)oxy]pyridin-3-yl}ethyl)pyrimidin-4-amine
null
null
null
InChI=1S/C47H78N12O22S2/c1-20(2)15-29(47(80)81)56-46(79)36(22(4)62)59-45(78)31(19-61)58-44(77)30(18-60)57-39(72)24(8-10-34(66)67)52-40(73)25(11-13-82-5)51-37(70)21(3)50-42(75)28(17-35(68)69)55-41(74)26(12-14-83-6)53-43(76)27(16-32(49)63)54-38(71)23(48)7-9-33(64)65/h20-31,36,60-62H,7-19,48H2,1-6H3,(H2,49,63)(H,50,75)(H,...
BNZODSARFGPKBG-HHSYAYCYSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
C47H78N12O22S2
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-3-carboxypropanamido]propanamido]-4-(methylsulfanyl)butanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]...
null
null
null
InChI=1S/C28H31ClF3N3OS/c1-3-25(19-7-5-4-6-8-19)34(2)17-23-18-37-27(33-23)20-11-13-35(14-12-20)26(36)16-21-15-22(28(30,31)32)9-10-24(21)29/h4-10,15,18,20,25H,3,11-14,16-17H2,1-2H3/t25-/m1/s1
BNZPBBNWAKOZRU-RUZDIDTESA-N
CC[C@@H](N(C)CC1=CSC(=N1)C1CCN(CC1)C(=O)CC1=CC(=CC=C1Cl)C(F)(F)F)C1=CC=CC=C1
C28H31ClF3N3OS
CCC(N(C)CC1=CSC(=N1)C1CCN(CC1)C(=O)CC1=CC(=CC=C1Cl)C(F)(F)F)C1=CC=CC=C1
null
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-{4-[4-({methyl[(1R)-1-phenylpropyl]amino}methyl)-1,3-thiazol-2-yl]piperidin-1-yl}ethan-1-one
null
null
null
InChI=1S/C22H14F4N6OS/c1-31-22(33)32(30-29-31)19-5-3-2-4-12(19)11-34-20-8-17(24)14(6-15(20)21(25)26)18-7-16(23)13(9-27)10-28-18/h2-8,10,21H,11H2,1H3
BNZRHFLODWBYPM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C(F)=C2)C2=CC(F)=C(C=N2)C#N)C(F)F)C=CC=C1
C22H14F4N6OS
null
null
6-[5-(difluoromethyl)-2-fluoro-4-({[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-4-fluoropyridine-3-carbonitrile
null
null
null
InChI=1S/C18H15Cl2F3N4OS/c1-9-3-4-29-16(9)17(28)25-10(2)5-13-12(18(21,22)23)6-11(8-24-13)27-15(20)7-14(19)26-27/h3-4,6-8,10H,5H2,1-2H3,(H,25,28)
BNZTTWSKTAIXTD-UHFFFAOYSA-N
CC(CC1=NC=C(C=C1C(F)(F)F)N1N=C(Cl)C=C1Cl)NC(=O)C1=C(C)C=CS1
C18H15Cl2F3N4OS
null
null
N-{1-[5-(3,5-dichloro-1H-pyrazol-1-yl)-3-(trifluoromethyl)pyridin-2-yl]propan-2-yl}-3-methylthiophene-2-carboxamide
null
null
null
InChI=1S/C24H20N4O6/c29-17-9-5-15(6-10-17)25-21(31)13-27-19-3-1-2-4-20(19)28(24(34)23(27)33)14-22(32)26-16-7-11-18(30)12-8-16/h1-12,29-30H,13-14H2,(H,25,31)(H,26,32)
BNZVMJDHQSVSDQ-UHFFFAOYSA-N
OC1=CC=C(NC(=O)CN2C(=O)C(=O)N(CC(=O)NC3=CC=C(O)C=C3)C3=CC=CC=C23)C=C1
C24H20N4O6
null
null
N-(4-hydroxyphenyl)-2-(4-{[(4-hydroxyphenyl)carbamoyl]methyl}-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetamide
null
null
null
InChI=1S/C47H50FN11O5/c48-38-24-36-37(46(63)59(45(36)62)39-12-15-43(60)54-44(39)61)25-40(38)56-18-16-33(17-19-56)55-20-22-57(23-21-55)42-14-11-35(29-51-42)58(47(64)52-27-30-4-2-1-3-5-30)34-9-7-32(8-10-34)53-41-13-6-31(26-49)28-50-41/h1-6,11,13-14,24-25,28-29,32-34,39H,7-10,12,15-23,27H2,(H,50,53)(H,52,64)(H,54,60,61)/t...
BNZWNXKWQYKNOY-RIZDTZEESA-N
FC1=C(C=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)N1CCC(CC1)N1CCN(CC1)C1=CC=C(C=N1)N([C@H]1CC[C@@H](CC1)NC1=CC=C(C=N1)C#N)C(=O)NCC1=CC=CC=C1
C47H50FN11O5
FC1=C(C=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)N1CCC(CC1)N1CCN(CC1)C1=CC=C(C=N1)N(C1CCC(CC1)NC1=CC=C(C=N1)C#N)C(=O)NCC1=CC=CC=C1
null
1-benzyl-3-[6-(4-{1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]piperidin-4-yl}piperazin-1-yl)pyridin-3-yl]-3-[(1r,4r)-4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]urea
null
null
null
InChI=1S/C24H26ClN7O7/c1-28-13-30(12-16-8-9-20(25)26-11-16)24(27-32(35)36)31(14-28)21(23(34)38-15-37-3)39-22(33)19-10-17-6-4-5-7-18(17)29(19)2/h4-11,21H,12-15H2,1-3H3/b27-24+
BNZXXICKTGBRCX-SOYKGTTHSA-N
COCOC(=O)C(OC(=O)C1=CC2=CC=CC=C2N1C)N1CN(C)CN(CC2=CN=C(Cl)C=C2)\C1=N/[N](=O)=O
C24H26ClN7O7
null
null
methoxymethyl 2-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-5-methyl-2-(nitroimino)-1,3,5-triazinan-1-yl]-2-(1-methyl-1H-indole-2-carbonyloxy)acetate
null
null
null
InChI=1S/C24H22ClN5O3/c1-30-12-11-26-22(30)15-3-5-16(6-4-15)23(31)28-20-9-8-18(33-2)13-19(20)24(32)29-21-10-7-17(25)14-27-21/h3-10,13-14H,11-12H2,1-2H3,(H,28,31)(H,27,29,32)
BOAASANGNHDEFD-UHFFFAOYSA-N
COC1=CC(C(=O)NC2=CC=C(Cl)C=N2)=C(NC(=O)C2=CC=C(C=C2)C2=NCCN2C)C=C1
C24H22ClN5O3
CN1CCN=C1C2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)OC)C(=O)NC4=NC=C(C=C4)Cl
N-(5-chloropyridin-2-yl)-5-methoxy-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
N-(5-chloropyridin-2-yl)-5-methoxy-2-[4-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)benzamido]benzamide
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000...
{"jp":1,"wo":4,"ep":6,"ca":3,"us":20}
null
InChI=1S/C49H30BN3O2/c1-49(2)32-18-7-3-14-27(32)31-26-34-45-41(42(31)49)30-17-6-10-22-37(30)53(45)47-43-46(48(55-47)51-35-20-8-4-15-28(35)29-16-5-9-21-36(29)51)52-38-23-11-12-24-39(38)54-40-25-13-19-33(44(40)52)50(34)43/h3-26H,1-2H3
BOABSHQTOUXAOZ-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C1C1=C3N(C4=C5B(C3=C2)C2=CC=CC3=C2N(C5=C(O4)N2C4=CC=CC=C4C4=CC=CC=C24)C2=CC=CC=C2O3)C2=CC=CC=C12
C49H30BN3O2
null
null
17-(9H-carbazol-9-yl)-29,29-dimethyl-8,18-dioxa-15,20-diaza-2-boraundecacyclo[18.17.1.1²,¹⁶.1³,⁷.0⁹,¹⁴.0²¹,²⁶.0²⁷,³⁸.0²⁸,³⁶.0³⁰,³⁵.0¹⁵,⁴⁰.0¹⁹,³⁹]tetraconta-1(37),3,5,7(40),9,11,13,16,19(39),21,23,25,27(38),28(36),30,32,34-heptadecaene
null
null
null
InChI=1S/C20H26ClN6O6P/c1-3-31-34(29,32-4-2)12-30-9-14(33-20(28)15-7-13(21)5-6-16(15)22)8-27-11-26-17-18(23)24-10-25-19(17)27/h5-7,10-11,14H,3-4,8-9,12,22H2,1-2H3,(H2,23,24,25)
BOACTIAUNSDFBQ-UHFFFAOYSA-N
CCO[P](=O)(COCC(CN1C=NC2=C(N)N=CN=C12)OC(=O)C1=C(N)C=CC(Cl)=C1)OCC
C20H26ClN6O6P
null
null
1-(6-amino-9H-purin-9-yl)-3-[(diethoxyphosphoryl)methoxy]propan-2-yl 2-amino-5-chlorobenzoate
null
null
null
InChI=1S/C19H18O3/c1-11-10-17(21)18(12(2)19(11)22-3)15-8-9-16(20)14-7-5-4-6-13(14)15/h4-10,20-21H,1-3H3
BOADZQOUBZIEPT-UHFFFAOYSA-N
COC1=C(C)C=C(O)C(=C1C)C1=CC=C(O)C2=C1C=CC=C2
C19H18O3
CC1=CC(=C(C(=C1OC)C)C2=CC=C(C3=CC=CC=C32)O)O
4-(6-hydroxy-3-methoxy-2,4-dimethylphenyl)naphthalen-1-ol
4-(6-hydroxy-3-methoxy-2,4-dimethylphenyl)naphthalen-1-ol
null
null
null
InChI=1S/C22H21F3N6O5/c1-29-20(11-16(26-29)14-9-8-13(33-3)10-19(14)34-4)35-12-15-17(31-21(32)30(2)27-28-31)6-5-7-18(15)36-22(23,24)25/h5-11H,12H2,1-4H3
BOAFFTZSOIHIJL-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C1)C1=NN(C)C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)=C1
C22H21F3N6O5
null
null
1-[2-({[3-(2,4-dimethoxyphenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H26N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,17,19H,3,6,9-13H2,1-2H3/t17-,19+,21-/m0/s1
BOAFIDYFQWIRTC-DSKINZAPSA-N
[H][C@]12N3CCC[C@@]1(CC)C[C@H](N1C4=CC=CC=C4C(CC3)=C21)C(=O)OC
C21H26N2O2
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)C(=O)OC
null
methyl (15S,17S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
{"alternativeParents":["CHEMONTID:0003805","CHEMONTID:0000394","CHEMONTID:0001914","CHEMONTID:0004196","CHEMONTID:0001857","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000090","CHEMONTID:0003416","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:000415...
null
null
InChI=1S/C30H27BO3Si/c1-29(2)30(3,4)34-31(33-29)22-14-11-16-24-28(22)35(27-19-10-7-15-23(27)32-24)25-17-8-5-12-20(25)21-13-6-9-18-26(21)35/h5-19H,1-4H3
BOAGHPRMRYUGDN-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=C2C(OC3=CC=CC=C3[Si]22C3=CC=CC=C3C3=CC=CC=C23)=CC=C1
C30H27BO3Si
null
null
14'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9'-oxa-8-silaspiro[tricyclo[7.4.0.0²,⁷]tridecane-8,2'-tricyclo[8.4.0.0³,⁸]tetradecane]-1(13),1'(14'),2,3',4,5',6,7',9,10',11,12'-dodecaene
null
null
null
InChI=1S/C27H28F3N5O4S/c1-15-11-22(27(28,29)30)33-35(15)13-23(36)34-10-9-18(19(12-34)24(31)37)25-32-20(14-40-25)26(38)39-21-8-4-6-16-5-2-3-7-17(16)21/h2-3,5,7,11,14,18-19,21H,4,6,8-10,12-13H2,1H3,(H2,31,37)
BOAJOJJVWMWJAS-UHFFFAOYSA-N
CC1=CC(=NN1CC(=O)N1CCC(C(C1)C(N)=O)C1=NC(=CS1)C(=O)OC1CCCC2=CC=CC=C12)C(F)(F)F
C27H28F3N5O4S
null
null
1,2,3,4-tetrahydronaphthalen-1-yl 2-(3-carbamoyl-1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,3-thiazole-4-carboxylate
null
null
null