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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/C56H34N2S3/c1-2-12-35(13-3-1)57(38-26-29-44-47(32-38)41-14-4-5-17-45(41)56-55(44)46-18-8-11-21-52(46)61-56)36-22-24-37(25-23-36)58(39-27-30-53-48(33-39)42-15-6-9-19-50(42)59-53)40-28-31-54-49(34-40)43-16-7-10-20-51(43)60-54/h1-34H
BKVQKUCISGLHOY-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC2=C3C=CC=CC3=C3SC4=CC=CC=C4C3=C2C=C1)C1=CC=C2SC3=CC=CC=C3C2=C1
C56H34N2S3
S1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC2=C3C=CC=CC3=C3SC4=CC=CC=C4C3=C2C=C1)C1=CC=C2SC3=CC=CC=C3C2=C1
null
N1-phenyl-N1-{21-thiapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁵,²⁰]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-10-yl}-N4,N4-bis({8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl})benzene-1,4-diamine
null
null
null
InChI=1S/C10H12N2O3/c1-7-3-5-8(6-4-7)9(11)12-15-10(13)14-2/h3-6H,1-2H3,(H2,11,12)
BKVUJNLWEYYTHU-UHFFFAOYSA-N
CC1=CC=C(C=C1)/C(=N/OC(=O)OC)/N
C10H12N2O3
CC1=CC=C(C=C1)C(=NOC(=O)OC)N
[(Z)-[amino-(4-methylphenyl)methylidene]amino] methyl carbonate
methyl (4-methylphenyl)methanimidamido carbonate
{"alternativeParents":["CHEMONTID:0000364","CHEMONTID:0000007","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001091","substituents":["Tol...
null
null
InChI=1S/C32H55N9O13S/c1-14(2)9-18(33)27(49)37-19(12-42)28(50)38-20(13-55)29(51)40-24(16(4)43)31(53)36-15(3)26(48)34-10-22(45)39-25(17(5)44)32(54)41-8-6-7-21(41)30(52)35-11-23(46)47/h14-21,24-25,42-44,55H,6-13,33H2,1-5H3,(H,34,48)(H,35,52)(H,36,53)(H,37,49)(H,38,50)(H,39,45)(H,40,51)(H,46,47)/t15-,16+,17+,18-,19-,20-,2...
BKWBJZRTWDNGHG-MMSCZNMOSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)NCC(O)=O
C32H55N9O13S
null
null
2-{[(2S)-1-[(2S,3R)-2-{2-[(2S)-2-[(2S,3R)-2-[(2R)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]-3-hydroxybutanamido]propanamido]acetamido}-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}acetic acid
null
null
null
InChI=1S/C17H16N4O/c1-22-14-9-7-13(8-10-14)19-17(21-18)16-11-6-12-4-2-3-5-15(12)20-16/h2-11H,18H2,1H3,(H,19,21)
BKWDCJQMWAHEJH-UHFFFAOYSA-N
COC1=CC=C(C=C1)N=C(NN)C1=NC2=C(C=CC=C2)C=C1
C17H16N4O
COc1ccc(NC(=NN)c2ccc3ccccc3n2)cc1
N-amino-N'-(4-methoxyphenyl)quinoline-2-carboximidamide
N-amino-N'-(4-methoxyphenyl)quinoline-2-carboximidamide
{"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001164","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0000007","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001253","...
null
null
InChI=1S/C18H12F5N3O3/c1-10-7-25-17(26-8-10)28-13-4-2-3-12(16(19)20)15(13)27-11-5-6-14(24-9-11)29-18(21,22)23/h2-9,16H,1H3
BKWDPTNDKWAHMC-UHFFFAOYSA-N
CC1=CN=C(OC2=C(OC3=CN=C(OC(F)(F)F)C=C3)C(=CC=C2)C(F)F)N=C1
C18H12F5N3O3
null
null
2-[3-(difluoromethyl)-2-{[6-(trifluoromethoxy)pyridin-3-yl]oxy}phenoxy]-5-methylpyrimidine
null
null
null
InChI=1S/C31H43FN2O9S/c1-4-5-6-17-44(37,38)34(13-14-39-2)12-11-33-20-25(22-7-10-26-28(18-22)43-21-42-26)29(31(35)36)30(33)24-9-8-23(32)19-27(24)41-16-15-40-3/h7-10,18-19,25,29-30H,4-6,11-17,20-21H2,1-3H3,(H,35,36)/t25-,29-,30+/m1/s1
BKWFBDRKRYHCAP-RKJPZGCHSA-N
CCCCC[S](=O)(=O)N(CCOC)CCN1C[C@@H]([C@H]([C@@H]1C1=C(OCCOC)C=C(F)C=C1)C(O)=O)C1=CC=C2OCOC2=C1
C31H43FN2O9S
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1-{2-[N-(2-methoxyethyl)pentane-1-sulfonamido]ethyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C52H60BN2O4S.Pt/c1-48(2,3)31-19-21-34(22-20-31)53-41-28-33(50(7,8)9)27-39(43-30-38(46(59-43)52(13,14)15)42-29-32(25-26-54-42)49(4,5)6)44(41)55-47(53)37-24-23-35-36(45(37)60(56,57)58)17-16-18-40(35)51(10,11)12;/h16-29H,1-15H3,(H,56,57,58);/q-1;+2/p-1
BKWMZSWJXATIKP-UHFFFAOYSA-M
CC(C)(C)C1=C2C3=CC(=CC=[N]3[Pt++]34[O-][S](=O)(=O)C5=C6C=CC=C(C6=CC=C5C5=[N]3C3=C(C=C(C=C3C(O1)=[C-]24)C(C)(C)C)B5C1=CC=C(C=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
C52H59BN2O4PtS
null
null
null
null
null
null
InChI=1S/C23H25N3O5S2/c1-15-13-21(32(28,29)25-19-11-7-5-9-16(19)2)23(24-18(4)27)22(14-15)33(30,31)26-20-12-8-6-10-17(20)3/h5-14,25-26H,1-4H3,(H,24,27)
BKWNJELAQWBOOY-UHFFFAOYSA-N
CC(=O)NC1=C(C=C(C)C=C1[S](=O)(=O)NC1=C(C)C=CC=C1)[S](=O)(=O)NC1=C(C)C=CC=C1
C23H25N3O5S2
null
null
N-{4-methyl-2,6-bis[(2-methylphenyl)sulfamoyl]phenyl}acetamide
null
null
null
InChI=1S/C20H27N3O5/c1-3-4-9-17-22-13-16(19(26)23(17)11-6-10-18(25)21-2)20(27)28-15-8-5-7-14(24)12-15/h12-13H,3-11H2,1-2H3,(H,21,25)
BKWPDAAVBVIDDO-UHFFFAOYSA-N
CCCCC1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1CCCC(=O)NC
C20H27N3O5
null
null
3-oxocyclohex-1-en-1-yl 2-butyl-1-[3-(methylcarbamoyl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C27H38O24/c1-43-22(40)8-4-6(29)10(32)25(46-8)48-17-12(34)14(36)27(51-19(17)23(41)44-2)49-18-11(33)13(35)26(50-20(18)24(42)45-3)47-16(15(37)21(38)39)9(31)7(30)5-28/h4-7,9-20,25-27,29-37H,1-3H3,(H,38,39)/t6-,7-,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19-,20-,25+,26-,27-/m0/s1
BKWPHBXTINBRGS-WTLBVGGESA-N
COC(=O)[C@H]1O[C@H](O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(=O)OC)[C@H](O)[C@H]1O)C(=O)OC
C27H38O24
COC(=O)C1OC(OC(C(O)C(O)C=O)C(O)C(O)=O)C(O)C(O)C1OC1OC(C(OC2OC(=CC(O)C2O)C(=O)OC)C(O)C1O)C(=O)OC
null
(2S,3R,4R,5R)-3-{[(2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5R,6S)-5-{[(2S,3R,4S)-3,4-dihydroxy-6-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexanoic acid
null
null
null
InChI=1S/C27H23N5O2/c28-17-22-15-20-6-3-4-7-21(20)16-24(22)32-23(11-12-30-32)25(33)14-19-9-10-26(29-18-19)31-13-5-1-2-8-27(31)34/h3-4,6-7,9-12,15-16,18H,1-2,5,8,13-14H2
BKWQPQPZCOJPLG-UHFFFAOYSA-N
O=C(CC1=CN=C(C=C1)N1CCCCCC1=O)C1=CC=NN1C1=CC2=C(C=CC=C2)C=C1C#N
C27H23N5O2
null
null
3-(5-{2-[6-(2-oxoazepan-1-yl)pyridin-3-yl]acetyl}-1H-pyrazol-1-yl)naphthalene-2-carbonitrile
null
null
null
InChI=1S/C24H21F4N5O3S/c1-3-9-32-14-19(22(34)31-23(32)33-13-17(12-30-33)24(26,27)28)21-20(37(35,36)4-2)10-16(11-29-21)15-5-7-18(25)8-6-15/h5-8,10-14H,3-4,9H2,1-2H3
BKWSHDQZEKFBSV-UHFFFAOYSA-N
CCCN1C=C(C(=O)N=C1N1C=C(C=N1)C(F)(F)F)C1=C(C=C(C=N1)C1=CC=C(F)C=C1)[S](=O)(=O)CC
C24H21F4N5O3S
null
null
5-[3-(ethanesulfonyl)-5-(4-fluorophenyl)pyridin-2-yl]-1-propyl-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C29H36N2O6/c1-29(2)12-13-31(22-8-5-4-7-21(22)29)26(32)17-30-16-20(19-10-11-24-25(15-19)37-18-36-24)27(28(33)34)23(30)9-6-14-35-3/h4-5,7-8,10-11,15,20,23,27H,6,9,12-14,16-18H2,1-3H3,(H,33,34)/t20-,23+,27-/m1/s1
BKWSIWLMTYILDY-PCGJDWNTSA-N
COCCC[C@H]1[C@@H]([C@H](CN1CC(=O)N1CCC(C)(C)C2=CC=CC=C12)C1=CC=C2OCOC2=C1)C(O)=O
C29H36N2O6
COCCCC1C(C(CN1CC(=O)N1CCC(C)(C)C2=CC=CC=C12)C1=CC=C2OCOC2=C1)C(O)=O
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(4,4-dimethyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C20H19N3O5/c1-20(2)11-17(21-14-5-9-16(10-6-14)23(27)28)19(18(24)12-20)13-3-7-15(8-4-13)22(25)26/h3-10,21H,11-12H2,1-2H3
BKWURNNDHMLHIA-UHFFFAOYSA-N
CC1(C)CC(=O)C(=C(C1)NC1=CC=C(C=C1)[N](=O)=O)C1=CC=C(C=C1)[N](=O)=O
C20H19N3O5
null
null
5,5-dimethyl-2-(4-nitrophenyl)-3-[(4-nitrophenyl)amino]cyclohex-2-en-1-one
null
null
null
InChI=1S/C24H47Cl2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(29)21(20-28)27-24(30)23(25)26/h21-23,28-29H,2-20H2,1H3,(H,27,30)
BKWVPSFJWQTTPM-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(Cl)Cl
C24H47Cl2NO3
null
null
2,2-dichloro-N-(1,3-dihydroxydocosan-2-yl)acetamide
null
null
null
InChI=1S/C18H17FN4O4S.C2HF3O2/c19-11-2-1-9(5-10(11)18(26)27)6-21-16-17-22-7-12(23(17)4-3-20-16)15-14(25)13(24)8-28-15;3-2(4,5)1(6)7/h1-5,7,13-15,24-25H,6,8H2,(H,20,21)(H,26,27);(H,6,7)/t13-,14-,15+;/m1./s1
BKWVYJLCNHMXSM-QRWISWEOSA-N
C1[C@H]([C@H]([C@@H](S1)C2=CN=C3N2C=CN=C3NCC4=CC(=C(C=C4)F)C(=O)O)O)O.C(=O)(C(F)(F)F)O
C20H18F4N4O6S
C1C(C(C(S1)C2=CN=C3N2C=CN=C3NCC4=CC(=C(C=C4)F)C(=O)O)O)O.C(=O)(C(F)(F)F)O
5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid
5-[({3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl}amino)methyl]-2-fluorobenzoic acid; trifluoroacetic acid
null
null
null
InChI=1S/C38H36ClN3O10/c1-23(2)26-11-14-28(15-12-26)42(37(45)41(4)5)38(46)52-35(34(44)47-22-25-9-7-6-8-10-25)51-33(43)24(3)48-29-16-18-30(19-17-29)49-36-40-31-20-13-27(39)21-32(31)50-36/h6-21,23-24,35H,22H2,1-5H3
BKWYBFPXHOXUHC-UHFFFAOYSA-N
CC(C)C1=CC=C(C=C1)N(C(=O)OC(OC(=O)C(C)OC1=CC=C(OC2=NC3=CC=C(Cl)C=C3O2)C=C1)C(=O)OCC1=CC=CC=C1)C(=O)N(C)C
C38H36ClN3O10
null
null
2-(benzyloxy)-1-({[(dimethylcarbamoyl)[4-(propan-2-yl)phenyl]amino]carbonyl}oxy)-2-oxoethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate
null
null
null
InChI=1S/C48H73N15O16S/c1-24(64)39(63-43(73)30(15-17-80-2)58-42(72)29(12-14-38(68)69)56-40(70)27(50)20-36(52)66)47(77)62-33(19-26-22-54-23-55-26)45(75)57-28(10-6-7-16-49)41(71)60-32(18-25-8-4-3-5-9-25)44(74)61-34(21-37(53)67)46(76)59-31(48(78)79)11-13-35(51)65/h3-5,8-9,22-24,27-34,39,64H,6-7,10-21,49-50H2,1-2H3,(H2,51,...
BKWZHQIHWZFARY-ZHTCEXBHSA-N
CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C48H73N15O16S
null
null
(4S)-4-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-4-[(2S)-2-amino-3-carbamoylpropa...
null
null
null
InChI=1S/C14H22N2S.ClH/c1-2-15-13(17-3-1)16-14-7-10-4-11(8-14)6-12(5-10)9-14;/h10-12H,1-9H2,(H,15,16);1H
BKWZNQMJKUTYRA-UHFFFAOYSA-N
Cl.C1CSC(NC23CC4CC(CC(C4)C2)C3)=NC1
C14H23ClN2S
Cl.C1CSC(NC23CC4CC(CC(C4)C2)C3)=NC1
null
N-(adamantan-1-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine hydrochloride
null
null
null
InChI=1S/C18H12Cl2F3N7O2/c1-28-17(31)30(27-26-28)13-4-2-3-12(19)11(13)9-32-15-5-6-29(25-15)14-7-10(18(21,22)23)8-24-16(14)20/h2-8H,9H2,1H3
BKWZOZBRCRNQST-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(Cl)N=CC(=C2)C(F)(F)F)C(Cl)=CC=C1
C18H12Cl2F3N7O2
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(Cl)N=CC(=C2)C(F)(F)F)C(Cl)=CC=C1
null
1-{3-chloro-2-[({1-[2-chloro-5-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H14O4/c25-23-21-20(17-13-7-8-14-18(17)27-23)19(15-9-3-1-4-10-15)22(28-24(21)26)16-11-5-2-6-12-16/h1-14H
BKXBQZNFJQUVNN-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(OC(=O)C3=C2C4=CC=CC=C4OC3=O)C5=CC=CC=C5
C24H14O4
C1=CC=C(C=C1)C2=C(OC(=O)C3=C2C4=CC=CC=C4OC3=O)C5=CC=CC=C5
1,2-diphenylpyrano[3,4-c]chromene-4,5-dione
1,2-diphenyl-4H,5H-pyrano[3,4-c]chromene-4,5-dione
null
null
null
InChI=1S/C15H20N2O4/c1-3-11-5-4-6-12(9-11)13-10-15(20-2,21-17-13)14(19)16-7-8-18/h4-6,9,18H,3,7-8,10H2,1-2H3,(H,16,19)
BKXGOYSSCYTOSX-UHFFFAOYSA-N
CCC1=CC=CC(=C1)C1=NOC(C1)(OC)C(=O)NCCO
C15H20N2O4
null
null
3-(3-ethylphenyl)-N-(2-hydroxyethyl)-5-methoxy-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C22H22F2N6O/c1-3-16-5-4-6-18(9-16)30-11-21(27-28-30)15(2)22(31,12-29-14-25-13-26-29)19-10-17(23)7-8-20(19)24/h4-11,13-15,31H,3,12H2,1-2H3/t15-,22+/m0/s1
BKXGWGXUIDLPSX-QTKLDZMFSA-N
CCC1=CC=CC(=C1)N1C=C(N=N1)[C@H](C)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1
C22H22F2N6O
null
null
(2R,3S)-2-(2,5-difluorophenyl)-3-[1-(3-ethylphenyl)-1H-1,2,3-triazol-4-yl]-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
null
null
null
InChI=1S/C33H49NOS2/c1-9-15-30(23-25(10-2)11-3)37-32(34-28-16-14-17-29(24-28)35-33(6,7)8)20-21-36-31-19-18-26(12-4)22-27(31)13-5/h14,16-22,24-25,30H,9-13,15,23H2,1-8H3/b21-20+,34-32?
BKXNAQDZAXCANP-STYSZVRCSA-N
CCCC(CC(CC)CC)SC(\C=C\SC1=C(CC)C=C(CC)C=C1)=NC1=CC(OC(C)(C)C)=CC=C1
C33H49NOS2
null
null
(2E)-N-[3-(tert-butoxy)phenyl]-3-[(2,4-diethylphenyl)sulfanyl]-1-[(6-ethyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C14H19NS/c16-14(11-12-7-3-1-4-8-12)15-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16)
BKXNWRXAKMNCRB-UHFFFAOYSA-N
S=C(CC1CCCCC1)NC1=CC=CC=C1
C14H19NS
null
null
2-cyclohexyl-N-phenylethanethioamide
null
null
null
InChI=1S/C26H31ClN4OS/c27-22-9-3-6-19(15-22)14-20-7-4-12-31(17-20)18-25-24(11-5-13-33-25)30-26(32)29-23-10-2-1-8-21(23)16-28/h1-3,6,8-10,15,20,24-25H,4-5,7,11-14,17-18H2,(H2,29,30,32)
BKXPYVYORBRENI-UHFFFAOYSA-N
ClC1=CC=CC(CC2CCCN(CC3SCCCC3NC(=O)NC3=C(C=CC=C3)C#N)C2)=C1
C26H31ClN4OS
null
null
3-[2-({3-[(3-chlorophenyl)methyl]piperidin-1-yl}methyl)thian-3-yl]-1-(2-cyanophenyl)urea
null
null
null
InChI=1S/C23H21ClIN3O3/c24-19-6-5-17(21(29)27-16-9-23(10-16)7-14(8-23)22(30)31)20-18(19)11-26-28(20)12-13-1-3-15(25)4-2-13/h1-6,11,14,16H,7-10,12H2,(H,27,29)(H,30,31)/i1D,2D,3D,4D,12D2
BKXQFGKNNDHITI-RMAMYOSXSA-N
[2H]C1=C([2H])C(=C([2H])C([2H])=C1I)C([2H])([2H])N1N=CC2=C(Cl)C=CC(C(=O)NC3CC4(C3)CC(C4)C(O)=O)=C12
C23H21ClIN3O3
C1C(CC12CC(C2)NC(=O)C3=C4C(=C(C=C3)Cl)C=NN4CC5=CC=C(C=C5)I)C(=O)O
2-[[4-chloro-1-[dideuterio-(2,3,5,6-tetradeuterio-4-iodophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
6-(4-chloro-1-{[4-iodo(2,3,5,6-²H₄)phenyl](²H₂)methyl}-1H-indazole-7-amido)spiro[3.3]heptane-2-carboxylic acid
null
null
null
InChI=1S/C12H19F2N/c1-2-10-3-4-11(15-10)9-5-7-12(13,14)8-6-9/h9,11H,2-8H2,1H3/t11-/m0/s1
BKXQOTJYPMQTIY-NSHDSACASA-N
CCC1=N[C@@H](CC1)C1CCC(F)(F)CC1
C12H19F2N
CCC1=NC(CC1)C2CCC(CC2)(F)F
(2S)-2-(4,4-difluorocyclohexyl)-5-ethyl-3,4-dihydro-2H-pyrrole
(2S)-2-(4,4-difluorocyclohexyl)-5-ethyl-3,4-dihydro-2H-pyrrole
null
null
null
InChI=1S/C23H25F2NO5/c1-6-12-7-10(2)8-14(30-21(24)25)15(12)16-19(27)17-18(20(16)28)23(5)13(11(3)26-29)9-22(17,4)31-23/h7-9,17-18,21,28-29H,6H2,1-5H3
BKXVCVFXJZJNRX-UHFFFAOYSA-N
CCC1=CC(C)=CC(OC(F)F)=C1C1=C(O)C2C(C1=O)C1(C)OC2(C)C(=C1)C(C)=NO
C23H25F2NO5
null
null
4-[2-(difluoromethoxy)-6-ethyl-4-methylphenyl]-5-hydroxy-8-[1-(hydroxyimino)ethyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C10H12S4.2C3OS4.Ni/c1-5-6(2)12-9(11-5)10-13-7(3)8(4)14-10;2*4-3-7-1(5)2(6)8-3;/h1-4H3;;;/q;2*-2;+3
BKYBDLHQSGVYCE-UHFFFAOYSA-N
CC1=C(C)SC(S1)=C1SC(C)=C(C)S1.O=C1SC2=C(S1)[S-][Ni+3]1([S-]2)[S-]C2=C(SC(=O)S2)[S-]1
C16H12NiO2S12
null
null
null
null
null
null
InChI=1S/C33H59N7O12Si/c1-32(2,3)51-25(41)20-22(27(43)37-21(26(34)42)12-7-8-15-35-30(46)36-16-11-19-53(48,49)50)38-28(44)23-13-9-17-39(23)29(45)24-14-10-18-40(24)31(47)52-33(4,5)6/h21-24,48-50H,7-20H2,1-6H3,(H2,34,42)(H,37,43)(H,38,44)(H2,35,36,46)/t21-,22-,23-,24+/m1/s1
BKYCNONVKHHXJK-YCAMKHIRSA-N
CC(C)(C)OC(=O)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@H](CCCCNC(=O)NCCC[Si](O)(O)O)C(N)=O
C33H59N7O12Si
null
null
tert-butyl (2S)-2-[(2R)-2-{[(1R)-3-(tert-butoxy)-1-{[(1R)-1-carbamoyl-5-({[3-(trihydroxysilyl)propyl]carbamoyl}amino)pentyl]carbamoyl}-3-oxopropyl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C13H13ClN2O2.C11H15Cl2O2PS2/c14-12-4-1-9(6-15-12)7-16(10-2-3-10)11-5-13(17)18-8-11;1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h1,4-6,10H,2-3,7-8H2;5-6,8H,3-4,7H2,1-2H3
BKYCZRKEXVQBIX-UHFFFAOYSA-N
CCCS[P](=S)(OCC)OC1=C(Cl)C=C(Cl)C=C1.ClC1=NC=C(CN(C2CC2)C2=CC(=O)OC2)C=C1
C24H28Cl3N2O4PS2
null
null
4-{[(6-chloropyridin-3-yl)methyl](cyclopropyl)amino}-2,5-dihydrofuran-2-one; O-2,4-dichlorophenyl O-ethyl (propylsulfanyl)phosphonothioate
null
null
null
InChI=1S/C20H13F2N3O2/c21-13-6-3-12(4-7-13)5-8-16-14-10-18(15(22)11-17(14)25-24-16)23-20(26)19-2-1-9-27-19/h1-11H,(H,23,26)(H,24,25)/b8-5+
BKYFAYNYBGPKKD-VMPITWQZSA-N
C1=COC(=C1)C(=O)NC2=C(C=C3C(=C2)C(=NN3)/C=C/C4=CC=C(C=C4)F)F
C20H13F2N3O2
C1=COC(=C1)C(=O)NC2=C(C=C3C(=C2)C(=NN3)C=CC4=CC=C(C=C4)F)F
N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]furan-2-carboxamide
N-{6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl}furan-2-carboxamide
null
{"ep":2,"us":3}
null
InChI=1S/C26H27FO3/c1-12-10-13(2)19(15(4)14(12)3)20-23(28)21-22(24(20)29)26(5)11-18(25(21)30-26)16-6-8-17(27)9-7-16/h6-10,18,21-22,25,28H,11H2,1-5H3
BKYFQLBBPSEIHC-UHFFFAOYSA-N
CC1=CC(C)=C(C)C(C)=C1C1=C(O)C2C3OC(C)(CC3C3=CC=C(F)C=C3)C2C1=O
C26H27FO3
CC1=CC(C)=C(C)C(C)=C1C1=C(O)C2C3OC(C)(CC3C3=CC=C(F)C=C3)C2C1=O
null
8-(4-fluorophenyl)-5-hydroxy-1-methyl-4-(2,3,4,6-tetramethylphenyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C34H40Cl2N6O2/c35-30-21-26(24-39-12-1-2-13-39)22-31(36)32(30)38-34(44)42-18-16-41(17-19-42)28-10-8-27(9-11-28)33(43)37-23-25-6-5-7-29(20-25)40-14-3-4-15-40/h5-11,20-22H,1-4,12-19,23-24H2,(H,37,43)(H,38,44)
BKYGCYKEPKVFFM-UHFFFAOYSA-N
C1CCN(C1)CC2=CC(=C(C(=C2)Cl)NC(=O)N3CCN(CC3)C4=CC=C(C=C4)C(=O)NCC5=CC(=CC=C5)N6CCCC6)Cl
C34H40Cl2N6O2
C1CCN(C1)CC2=CC(=C(C(=C2)Cl)NC(=O)N3CCN(CC3)C4=CC=C(C=C4)C(=O)NCC5=CC(=CC=C5)N6CCCC6)Cl
N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[(3-pyrrolidin-1-ylphenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
N-{2,6-dichloro-4-[(pyrrolidin-1-yl)methyl]phenyl}-4-[4-({[3-(pyrrolidin-1-yl)phenyl]methyl}carbamoyl)phenyl]piperazine-1-carboxamide
{"intermediateNodes":["CHEMONTID:0000178"],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001984","CHEMONTID:0002336","CHEMONTID:0001917","CHEMONTID:0001935","CHEMONTID:0002316","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0002673","CHEMONTID:0003901","CHEMONTID:0002564","CHEMONTID:0000185","CHEMONTID:0003...
{"wo":2,"ep":1,"us":5}
null
InChI=1S/C22H23NO4S/c1-27-20-12-14-21(15-13-20)28(25,26)23-22(17-24,19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2-15,23-24H,16-17H2,1H3
BKYGIIAESAUWKR-UHFFFAOYSA-N
COC1=CC=C(C=C1)[S](=O)(=O)NC(CO)(CC1=CC=CC=C1)C1=CC=CC=C1
C22H23NO4S
null
null
N-(1-hydroxy-2,3-diphenylpropan-2-yl)-4-methoxybenzene-1-sulfonamide
null
null
null
InChI=1S/C25H26F4N4O5S/c1-5-39(36,37)20-11-10-19(16-6-8-17(9-7-16)30-15(4)34)31-21(20)18-12-33(14(2)3)24(32-22(18)35)38-13-25(28,29)23(26)27/h6-12,14,23H,5,13H2,1-4H3,(H,30,34)
BKYGRNWNYFBZEA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=CC=C(NC(C)=O)C=C1)C1=CN(C(C)C)C(OCC(F)(F)C(F)F)=NC1=O
C25H26F4N4O5S
CCS(=O)(=O)C1=C(N=C(C=C1)C1=CC=C(NC(C)=O)C=C1)C1=CN(C(C)C)C(OCC(F)(F)C(F)F)=NC1=O
null
N-{4-[5-(ethanesulfonyl)-6-[4-oxo-1-(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)-1,4-dihydropyrimidin-5-yl]pyridin-2-yl]phenyl}acetamide
null
null
null
InChI=1S/C15H9F2N5O3/c1-23-14-12(24-7-22-14)10-11(9(13(16)17)2-3-19-10)25-15-20-5-8(4-18)6-21-15/h2-3,5-7,13H,1H3
BKYIDGWNQDLGHX-UHFFFAOYSA-N
COC1=C(OC=N1)C1=C(OC2=NC=C(C=N2)C#N)C(=CC=N1)C(F)F
C15H9F2N5O3
COC1=C(OC=N1)C1=C(OC2=NC=C(C=N2)C#N)C(=CC=N1)C(F)F
null
2-{[4-(difluoromethyl)-2-(4-methoxy-1,3-oxazol-5-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C18H12F3IN2O3S2/c1-27-14(25)7-24-6-11(17(26)9-2-3-28-8-9)16(23-24)10-4-12(22)15(19)13(5-10)29-18(20)21/h2-6,8,18H,7H2,1H3
BKYJCPIBLIUMMG-UHFFFAOYSA-N
COC(=O)CN1C=C(C(=O)C2=CSC=C2)C(=N1)C1=CC(SC(F)F)=C(F)C(I)=C1
C18H12F3IN2O3S2
null
null
methyl 2-(3-{3-[(difluoromethyl)sulfanyl]-4-fluoro-5-iodophenyl}-4-(thiophene-3-carbonyl)-1H-pyrazol-1-yl)acetate
null
null
null
InChI=1S/C27H35ClFNOS2/c1-6-7-8-19(2)9-10-21(4)33-27(30-22-11-13-25(29)24(28)18-22)15-16-32-26-14-12-23(31-5)17-20(26)3/h11-19,21H,6-10H2,1-5H3/b16-15+,30-27?
BKYJHJYMSIYGJV-CNDLKILGSA-N
CCCCC(C)CCC(C)SC(\C=C\SC1=C(C)C=C(OC)C=C1)=NC1=CC(Cl)=C(F)C=C1
C27H35ClFNOS2
null
null
(2E)-N-(3-chloro-4-fluorophenyl)-3-[(4-methoxy-2-methylphenyl)sulfanyl]-1-[(5-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/12C3H7.4Cl.2O.5Sn/c12*1-3-2;;;;;;;;;;;/h12*1,3H2,2H3;;;;;;;;;;;/q;;;;;;;;;;;;4*-1;;;;;;;+4
BKYNMWKLDQFERN-UHFFFAOYSA-N
CCC[Sn](CCC)(CCC)[O]([Sn](CCC)(CCC)CCC)[Sn+4]([Cl-])([Cl-])([Cl-])([Cl-])[O]([Sn](CCC)(CCC)CCC)[Sn](CCC)(CCC)CCC
C36H84Cl4O2Sn5
null
null
null
null
null
null
InChI=1S/C15H12ClNO2S/c1-11-10-13-14(16)8-5-9-15(13)17(11)20(18,19)12-6-3-2-4-7-12/h2-10H,1H3
BKYOVZJAEBPETJ-UHFFFAOYSA-N
CC1=CC2=C(N1S(=O)(=O)C3=CC=CC=C3)C=CC=C2Cl
C15H12ClNO2S
CC1=CC2=C(N1S(=O)(=O)C3=CC=CC=C3)C=CC=C2Cl
1-(benzenesulfonyl)-4-chloro-2-methylindole
1-(benzenesulfonyl)-4-chloro-2-methyl-1H-indole
null
null
null
InChI=1S/C21H20F5N5O3S/c1-11(21(24,25)26)29-33-9-18(32)31-6-5-12(8-27-31)16-10-35-20(28-16)15-7-17(34-30-15)19-13(22)3-2-4-14(19)23/h2-4,10,12,17,27H,5-9H2,1H3
BKYPWOFXCDQCHT-UHFFFAOYSA-N
CC(=NOCC(=O)N1CCC(CN1)C1=CSC(=N1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F
C21H20F5N5O3S
null
null
1-(4-{2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-4-yl}-1,2-diazinan-1-yl)-2-{[(1,1,1-trifluoropropan-2-ylidene)amino]oxy}ethan-1-one
null
null
null
InChI=1S/C18H20N2O/c1-12-17-14(13-7-3-4-8-15(13)20-17)11-16(19-12)18(21)9-5-2-6-10-18/h3-4,7-8,11,20-21H,2,5-6,9-10H2,1H3
BKYQFNCDFFAXKS-UHFFFAOYSA-N
CC1=C2NC3=CC=CC=C3C2=CC(=N1)C1(O)CCCCC1
C18H20N2O
CC1=C2C(=CC(=N1)C3(CCCCC3)O)C4=CC=CC=C4N2
1-(1-methyl-9H-pyrido[3,4-b]indol-3-yl)cyclohexan-1-ol
1-{1-methyl-9H-pyrido[3,4-b]indol-3-yl}cyclohexan-1-ol
null
null
null
InChI=1S/C18H24BrF3N2O/c1-10-7-15(13(19)8-14(10)23-9-24(5)6)25-12(3)17(4)11(2)16(17)18(20,21)22/h7-9,11-12,16H,1-6H3
BKYVHJDDEVAGFV-UHFFFAOYSA-N
CC(OC1=C(Br)C=C(N=CN(C)C)C(C)=C1)C1(C)C(C)C1C(F)(F)F
C18H24BrF3N2O
null
null
N'-(5-bromo-4-{1-[1,2-dimethyl-3-(trifluoromethyl)cyclopropyl]ethoxy}-2-methylphenyl)-N,N-dimethylmethanimidamide
null
null
null
InChI=1S/C17H16ClN5OS/c1-17(2,16-21-11(6-7-19)10-25-16)23-9-13(24-3)15(22-23)14-12(18)5-4-8-20-14/h4-5,8-10H,6H2,1-3H3
BKYVYMJZFORTKM-UHFFFAOYSA-N
COC1=CN(N=C1C1=C(Cl)C=CC=N1)C(C)(C)C1=NC(CC#N)=CS1
C17H16ClN5OS
null
null
2-(2-{2-[3-(3-chloropyridin-2-yl)-4-methoxy-1H-pyrazol-1-yl]propan-2-yl}-1,3-thiazol-4-yl)acetonitrile
null
null
null
InChI=1S/C28H33N3O5S/c1-29-22-11-13-24(14-12-22)37(35,36)30-18-23(32)16-21(15-19-7-3-2-4-8-19)28(34)31-27-25-10-6-5-9-20(25)17-26(27)33/h2-14,21,23,26-27,29-30,32-33H,15-18H2,1H3,(H,31,34)/t21-,23+,26-,27+/m1/s1
BKYWRNZKMUENOX-JWRZUHOQSA-N
CNC1=CC=C(C=C1)S(=O)(=O)NC[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
C28H33N3O5S
CNC1=CC=C(C=C1)S(=O)(=O)NCC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O
(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[[4-(methylamino)phenyl]sulfonylamino]pentanamide
(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(methylamino)benzenesulfonamido]pentanamide
null
{"us":2}
null
InChI=1S/C15H15Cl2FN4O3S2/c16-8-6-10(18)11(20(12(8)26)7-9(17)13(23)24)19-14-21-4-2-1-3-5-22(21)15(25)27-14/h6,9H,1-5,7H2,(H,23,24)
BKYZYDMTMPQDHI-UHFFFAOYSA-N
OC(=O)C(Cl)CN1C(=S)C(Cl)=CC(F)=C1N=C1SC(=O)N2CCCCCN12
C15H15Cl2FN4O3S2
null
null
2-chloro-3-[3-chloro-5-fluoro-6-({3-oxo-hexahydro-1H-[1,3,4]thiadiazolo[3,4-a][1,2]diazepin-1-ylidene}amino)-2-sulfanylidene-1,2-dihydropyridin-1-yl]propanoic acid
null
null
null
InChI=1S/C19H18O2/c1-15(19(20)21-2)18(17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-14H,1-2H3/b14-13+,18-15+
BKZACYZTTMXEHG-UUVOMYAKSA-N
C/C(=C(/C=C/C1=CC=CC=C1)\C2=CC=CC=C2)/C(=O)OC
C19H18O2
CC(=C(C=CC1=CC=CC=C1)C2=CC=CC=C2)C(=O)OC
methyl (2E,4E)-2-methyl-3,5-diphenylpenta-2,4-dienoate
methyl (2E,4E)-2-methyl-3,5-diphenylpenta-2,4-dienoate
{"alternativeParents":["CHEMONTID:0003480","CHEMONTID:0000037","CHEMONTID:0000324","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003467","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C27H42NO5.ClH/c1-21(2)12-13-27(3,4)22-8-10-23(11-9-22)32-17-16-31-15-14-28(5,6)19-24-18-25(29)26(30-7)20-33-24;/h8-11,18,20-21H,12-17,19H2,1-7H3;1H/q+1;/p-1
BKZHHKKINLGHMZ-UHFFFAOYSA-M
[Cl-].COC1=COC(C[N+](C)(C)CCOCCOC2=CC=C(C=C2)C(C)(C)CCC(C)C)=CC1=O
C27H42ClNO5
null
null
(2-{2-[4-(2,5-dimethylhexan-2-yl)phenoxy]ethoxy}ethyl)[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]dimethylazanium chloride
null
null
null
InChI=1S/C89H133N23O27/c1-47(2)37-53(93)87(136)111-35-15-24-67(111)85(134)102-59(28-31-72(121)122)78(127)104-61(38-49-17-5-4-6-18-49)79(128)101-57(26-29-70(117)118)76(125)100-58(27-30-71(119)120)77(126)105-62(39-50-42-96-54-20-8-7-19-52(50)54)80(129)98-56(22-10-13-33-91)75(124)108-65(44-113)83(132)109-66(45-114)84(133)...
BKZJUBRPUGPCRG-FDGPFJOOSA-N
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H...
C89H133N23O27
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-phenylpropanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]...
null
null
null
InChI=1S/C26H23BrCl3F3N6O4S/c1-23(2)25(5,24(3,4)44(23,43)38-22(42)26(31,32)33)36-20(40)13-9-12(27)10-15(29)18(13)35-21(41)16-11-17(30)37-39(16)19-14(28)7-6-8-34-19/h6-11H,1-5H3,(H,35,41)(H,36,40)
BKZKAVWMOXTCTO-UHFFFAOYSA-N
CC1(C)C(C)(NC(=O)C2=C(NC(=O)C3=CC(Cl)=NN3C3=C(Cl)C=CC=N3)C(Cl)=CC(Br)=C2)C(C)(C)[S]1(=O)=NC(=O)C(F)(F)F
C26H23BrCl3F3N6O4S
CC1(C)C(C)(NC(=O)C2=C(NC(=O)C3=CC(Cl)=NN3C3=C(Cl)C=CC=N3)C(Cl)=CC(Br)=C2)C(C)(C)S1(=O)=NC(=O)C(F)(F)F
null
N-[4-bromo-2-chloro-6-({2,2,3,4,4-pentamethyl-1-oxo-1-[(2,2,2-trifluoroacetyl)imino]-1λ⁶-thietan-3-yl}carbamoyl)phenyl]-3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C22H23N5O3/c1-25-19-18(20(29)26(2)22(25)30)27(13-15-9-5-3-6-10-15)21(24-19)23-17(14-28)16-11-7-4-8-12-16/h3-12,17,28H,13-14H2,1-2H3,(H,23,24)/t17-/m1/s1
BKZMDPHYQKUSCR-QGZVFWFLSA-N
CN1C2=C(N(CC3=CC=CC=C3)C(N[C@H](CO)C3=CC=CC=C3)=N2)C(=O)N(C)C1=O
C22H23N5O3
Cn1c(=O)c2c(nc(N[C@H](CO)c3ccccc3)n2Cc2ccccc2)n(C)c1=O
7-benzyl-8-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione
7-benzyl-8-{[(1S)-2-hydroxy-1-phenylethyl]amino}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
{"alternativeParents":["CHEMONTID:0001505","CHEMONTID:0000279","CHEMONTID:0000291","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0001225","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000244...
null
null
InChI=1S/C18H19NO2/c1-20-17-13-11-16(12-14-17)18(19-21-2)10-6-9-15-7-4-3-5-8-15/h3-9,11-14H,10H2,1-2H3
BKZWONDSTZMXTB-UHFFFAOYSA-N
CON=C(CC=CC1=CC=CC=C1)C1=CC=C(OC)C=C1
C18H19NO2
null
null
methoxy[1-(4-methoxyphenyl)-4-phenylbut-3-en-1-ylidene]amine
null
null
null
InChI=1S/C20H23N/c1-16-8-10-19(11-9-16)20-12-13-21(14-17(20)2)15-18-6-4-3-5-7-18/h3-12,17H,13-15H2,1-2H3
BLABIWVPVIPZBJ-UHFFFAOYSA-N
CC1CN(CC2=CC=CC=C2)CC=C1C1=CC=C(C)C=C1
C20H23N
null
null
1-benzyl-3-methyl-4-(4-methylphenyl)-1,2,3,6-tetrahydropyridine
null
null
null
InChI=1S/C42H33NSSi/c1-45(2,3)41-36(28-13-7-4-8-14-28)26-34(27-37(41)29-15-9-5-10-16-29)32-21-23-35-33(25-32)20-19-30-22-24-38-40(39(30)35)43-42(44-38)31-17-11-6-12-18-31/h4-27H,1-3H3
BLACKRVXCTVHPX-UHFFFAOYSA-N
C[Si](C)(C)C1=C(C=C(C=C1C1=CC=CC=C1)C1=CC=C2C(C=CC3=CC=C4SC(=NC4=C23)C2=CC=CC=C2)=C1)C1=CC=CC=C1
C42H33NSSi
null
null
2-phenyl-9-[5-phenyl-6-(trimethylsilyl)-[1,1'-biphenyl]-3-yl]phenanthro[4,3-d][1,3]thiazole
null
null
null
InChI=1S/C39H63N11O19/c1-6-16(4)30(49-26(54)14-43-33(62)22(12-28(57)58)45-32(61)18(40)10-27(55)56)38(67)48-23(13-29(59)60)37(66)46-20(9-15(2)3)35(64)47-21(11-25(42)53)36(65)44-19(7-8-24(41)52)34(63)50-31(17(5)51)39(68)69/h15-23,30-31,51H,6-14,40H2,1-5H3,(H2,41,52)(H2,42,53)(H,43,62)(H,44,65)(H,45,61)(H,46,66)(H,47,64)(...
BLADKSYJVPRPKZ-LMHUTILYSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C39H63N11O19
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-carboxypropanamido]acetamido}-3-methylpentanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-4-carbamoylbutanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C20H18BrClF3N7O2/c1-9(2)28-18(34)15-13(10(3)29-19(22)31-15)30-17(33)11-7-27-32(8-20(23,24)25)16(11)14-12(21)5-4-6-26-14/h4-7,9H,8H2,1-3H3,(H,28,34)(H,30,33)
BLAGJFBMRFJCEC-UHFFFAOYSA-N
CC(C)NC(=O)C1=NC(Cl)=NC(C)=C1NC(=O)C1=C(N(CC(F)(F)F)N=C1)C1=C(Br)C=CC=N1
C20H18BrClF3N7O2
null
null
5-[5-(3-bromopyridin-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-amido]-2-chloro-6-methyl-N-(propan-2-yl)pyrimidine-4-carboxamide
null
null
null
InChI=1S/C25H19FN10/c26-14-3-1-2-13(8-14)16-6-7-29-24-21(16)32-25(33-24)23-22-18(34-35-23)5-4-17(31-22)19-9-28-10-20(30-19)36-11-15(27)12-36/h1-10,15H,11-12,27H2,(H,34,35)(H,29,32,33)
BLAGZHXVXFTMGS-UHFFFAOYSA-N
C1C(CN1C2=NC(=CN=C2)C3=NC4=C(C=C3)NN=C4C5=NC6=NC=CC(=C6N5)C7=CC(=CC=C7)F)N
C25H19FN10
C1C(CN1C2=NC(=CN=C2)C3=NC4=C(C=C3)NN=C4C5=NC6=NC=CC(=C6N5)C7=CC(=CC=C7)F)N
1-[6-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
1-(6-{3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl}pyrazin-2-yl)azetidin-3-amine
null
null
null
InChI=1S/C10H11BrN2O/c1-7(2)12-13-10(14)8-5-3-4-6-9(8)11/h3-6H,1-2H3,(H,13,14)
BLAHXUFTMIBSPP-UHFFFAOYSA-N
CC(C)=NNC(=O)C1=C(Br)C=CC=C1
C10H11BrN2O
CC(=NNC(=O)C1=CC=CC=C1Br)C
2-bromo-N-(propan-2-ylideneamino)benzamide
2-bromo-N'-(propan-2-ylidene)benzohydrazide
{"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0003888","CHEMONTID:0000265","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003098","intermediateNodes":["CHEMONTID:0003096"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C19H26ClN3Si/c1-6-16-17(20)18(22-12-21-16)23-19(9-10-19)15-11-14(24(3,4)5)8-7-13(15)2/h7-8,11-12H,6,9-10H2,1-5H3,(H,21,22,23)
BLAKEZNGFYPWMT-UHFFFAOYSA-N
CCC1=C(Cl)C(NC2(CC2)C2=CC(=CC=C2C)[Si](C)(C)C)=NC=N1
C19H26ClN3Si
null
null
5-chloro-6-ethyl-N-{1-[2-methyl-5-(trimethylsilyl)phenyl]cyclopropyl}pyrimidin-4-amine
null
null
null
InChI=1S/C4H10.C2H2F4.Ar.F6S.He/c1-4(2)3;3-1-2(4,5)6;;1-7(2,3,4,5)6;/h4H,1-3H3;1H2;;;
BLARMHNDIQGDRX-UHFFFAOYSA-N
[He].[Ar].CC(C)C.FCC(F)(F)F.F[S](F)(F)(F)(F)F
C6H12ArF10HeS
[He].[Ar].CC(C)C.FCC(F)(F)F.FS(F)(F)(F)(F)F
null
1,1,1,2-tetrafluoroethane 2-methylpropane hexafluoro-λ⁶-sulfane argon helium
null
null
null
InChI=1S/C16H10Cl2N2O2S/c1-8(21)2-4-10-7-23-16(19-10)14-15(22)13(18)11-6-9(17)3-5-12(11)20-14/h2-7,22H,1H3
BLAUPTCORULDOG-UHFFFAOYSA-N
CC(=O)C=CC1=CSC(=N1)C1=NC2=C(C=C(Cl)C=C2)C(Cl)=C1O
C16H10Cl2N2O2S
CC(=O)C=CC1=CSC(=N1)C1=NC2=C(C=C(Cl)C=C2)C(Cl)=C1O
null
4-[2-(4,6-dichloro-3-hydroxyquinolin-2-yl)-1,3-thiazol-4-yl]but-3-en-2-one
null
null
null
InChI=1S/C21H18F4N2O4/c1-10-4-5-11(22)6-12(10)27-15(21(23,24)25)9-26-17(19(27)31)18(30)16-13(28)7-20(2,3)8-14(16)29/h4-6,9,28H,7-8H2,1-3H3
BLAZDWIQOXZPAW-UHFFFAOYSA-N
CC1=C(C=C(F)C=C1)N1C(=O)C(=NC=C1C(F)(F)F)C(=O)C1=C(O)CC(C)(C)CC1=O
C21H18F4N2O4
null
null
1-(5-fluoro-2-methylphenyl)-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-6-(trifluoromethyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/2C11H10N2O2.C2H2O4.Co/c2*14-11(15)7-12-5-8-6-13-10-4-2-1-3-9(8)10;3-1(4)2(5)6;/h2*1-6,13H,7H2,(H,14,15);(H,3,4)(H,5,6);/q;;;+2/p-2
BLBCUXDWOSKZNG-UHFFFAOYSA-L
[H+].[H+].O=C1C[N](=CC2=CNC3=CC=CC=C23)[Co++]234([O-]1)[O-]C(=O)C[N]2=CC1=CNC2=CC=CC=C12.O=C([O-]3)C(=O)[O-]4
C24H20CoN4O8
null
null
null
null
null
null
InChI=1S/C20H20F3NO2/c1-11-17(10-14-4-8-16(9-5-14)20(21,22)23)24-18(15-6-7-15)12(2)19(11)26-13(3)25/h4-5,8-9,15H,6-7,10H2,1-3H3
BLBJKPCEUILHMM-UHFFFAOYSA-N
CC(=O)OC1=C(C)C(CC2=CC=C(C=C2)C(F)(F)F)=NC(C2CC2)=C1C
C20H20F3NO2
null
null
2-cyclopropyl-3,5-dimethyl-6-{[4-(trifluoromethyl)phenyl]methyl}pyridin-4-yl acetate
null
null
null
InChI=1S/C21H20ClNO5S/c1-4-13-10-17(22)15(14-8-6-5-7-9-14)11-16(13)21(23(26)27)18(24)12-29(28)20(2,3)19(21)25/h5-11H,4,12H2,1-3H3
BLBJMNHUGRGKLM-UHFFFAOYSA-N
CCC1=C(C=C(C(Cl)=C1)C1=CC=CC=C1)C1(C(=O)C[S](=O)C(C)(C)C1=O)[N](=O)=O
C21H20ClNO5S
null
null
4-{6-chloro-4-ethyl-[1,1'-biphenyl]-3-yl}-2,2-dimethyl-4-nitro-1λ⁴-thiane-1,3,5-trione
null
null
null
InChI=1S/C19H18N6S2/c1-11-10-12(22-18(20)26)6-7-15(11)24-25-17-9-8-16(23-19(21)27)13-4-2-3-5-14(13)17/h2-10H,1H3,(H3,20,22,26)(H3,21,23,27)/b25-24+
BLBKQXOETMVDNC-OCOZRVBESA-N
CC1=C(C=CC(NC(N)=S)=C1)\N=N\C1=CC=C(NC(N)=S)C2=C1C=CC=C2
C19H18N6S2
null
null
{4-[(E)-2-[4-(carbamothioylamino)naphthalen-1-yl]diazen-1-yl]-3-methylphenyl}thiourea
null
null
null
InChI=1S/C28H22F4N4O2/c29-20-3-4-23-19(26(20)28(38)35-15-24(37)18-2-1-7-33-14-18)6-9-36(23)25-13-16(5-8-34-25)10-17-11-21(30)27(32)22(31)12-17/h1-5,7-8,11-14,24,37H,6,9-10,15H2,(H,35,38)
BLBPTXDFFNIRET-UHFFFAOYSA-N
C1CN(C2=C1C(=C(C=C2)F)C(=O)NCC(C3=CN=CC=C3)O)C4=NC=CC(=C4)CC5=CC(=C(C(=C5)F)F)F
C28H22F4N4O2
C1CN(C2=C1C(=C(C=C2)F)C(=O)NCC(C3=CN=CC=C3)O)C4=NC=CC(=C4)CC5=CC(=C(C(=C5)F)F)F
5-fluoro-N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
5-fluoro-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-1-{4-[(3,4,5-trifluorophenyl)methyl]pyridin-2-yl}-2,3-dihydro-1H-indole-4-carboxamide
null
null
null
InChI=1S/C10H7F5O/c1-16-7-4-2-6(3-5-7)8(9(11)12)10(13,14)15/h2-5H,1H3
BLBWTWVDWJVPKR-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=C(F)F)C(F)(F)F
C10H7F5O
COC1=CC=C(C=C1)C(=C(F)F)C(F)(F)F
1-methoxy-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)benzene
1-methoxy-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)benzene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001168","CHEMONTID:0002861","CHEMONTID:0003906","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Phenoxy compound","Anisole","Methoxybenzene","Alkyl aryl ether","Monocyclic ...
{"de":1,"ep":1,"us":2}
null
InChI=1S/C21H16F6N6O3S/c1-3-32-14(11-5-12(7-28-6-11)20(22,23)24)9-29-15(17(32)34)16-18(37(35,36)4-2)33-10-13(21(25,26)27)8-30-19(33)31-16/h5-10H,3-4H2,1-2H3
BLCCGCSQINJMMO-UHFFFAOYSA-N
CCN1C(=O)C(=NC=C1C1=CN=CC(=C1)C(F)(F)F)C1=C(N2C=C(C=NC2=N1)C(F)(F)F)[S](=O)(=O)CC
C21H16F6N6O3S
null
null
3-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-1-ethyl-6-[5-(trifluoromethyl)pyridin-3-yl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C26H32ClN5O3/c1-5-20-13-21(30-35-20)16-6-8-17(9-7-16)24-29-28-23-15-31(25(33)34-26(2,3)4)14-18-12-19(27)10-11-22(18)32(23)24/h10-13,16-17H,5-9,14-15H2,1-4H3/t16-,17+
BLCJTFDPSSHCMC-CALCHBBNSA-N
CCC1=CC(=NO1)[C@H]1CC[C@H](CC1)C1=NN=C2CN(CC3=CC(Cl)=CC=C3N12)C(=O)OC(C)(C)C
C26H32ClN5O3
null
null
tert-butyl 12-chloro-3-[(1s,4s)-4-(5-ethyl-1,2-oxazol-3-yl)cyclohexyl]-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaene-8-carboxylate
null
{"ep":1,"us":2}
null
InChI=1S/C26H32ClN5O3/c1-5-20-13-21(30-35-20)16-6-8-17(9-7-16)24-29-28-23-15-31(25(33)34-26(2,3)4)14-18-12-19(27)10-11-22(18)32(23)24/h10-13,16-17H,5-9,14-15H2,1-4H3/t16-,17-
BLCJTFDPSSHCMC-QAQDUYKDSA-N
CCC1=CC(=NO1)[C@H]1CC[C@@H](CC1)C1=NN=C2CN(CC3=CC(Cl)=CC=C3N12)C(=O)OC(C)(C)C
C26H32ClN5O3
null
null
tert-butyl 12-chloro-3-[(1r,4r)-4-(5-ethyl-1,2-oxazol-3-yl)cyclohexyl]-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaene-8-carboxylate
null
{"ep":1,"us":2}
null
InChI=1S/C18H17F4NO3/c19-14-8-6-12(7-9-14)10-15(16(24)18(20,21)22)23-17(25)26-11-13-4-2-1-3-5-13/h1-9,15-16,24H,10-11H2,(H,23,25)
BLCPGAPCAVEYPZ-UHFFFAOYSA-N
C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)F)C(C(F)(F)F)O
C18H17F4NO3
C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)F)C(C(F)(F)F)O
benzyl N-[4,4,4-trifluoro-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
benzyl N-[4,4,4-trifluoro-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
{"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001162","CHEMONTID:0001661","CHEMONTID:0002609","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000188","intermediateNodes":[...
null
null
InChI=1S/C20H15F6N7O2S2/c1-27-15-10(6-7-28-16(15)19(21,22)23)12-9-36-17(29-12)35-8-11-13(33-18(34)32(2)30-31-33)4-3-5-14(11)37-20(24,25)26/h3-7,9,27H,8H2,1-2H3
BLCQSKDGEUYYHU-UHFFFAOYSA-N
CNC1=C(N=CC=C1C1=CSC(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)=N1)C(F)(F)F
C20H15F6N7O2S2
null
null
1-methyl-4-{2-[({4-[3-(methylamino)-2-(trifluoromethyl)pyridin-4-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-[(trifluoromethyl)sulfanyl]phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H28N2O3S3/c1-5-30-23-14-10-9-13-22(23)24(27(30)29-36(32,33)21-17-15-19(2)16-18-21)25(28(34-3)35-4)26(31)20-11-7-6-8-12-20/h6-18,29H,5H2,1-4H3
BLCROVZAHNAVRN-UHFFFAOYSA-N
CCN1C(N[S](=O)(=O)C2=CC=C(C)C=C2)=C(C(=C(SC)SC)C(=O)C2=CC=CC=C2)C2=CC=CC=C12
C28H28N2O3S3
null
null
N-{3-[1,1-bis(methylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-1-ethyl-1H-indol-2-yl}-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C43H64N14O17/c1-19(59)33(55-31(64)14-44)40(70)53-26(13-30(46)63)36(66)48-16-32(65)50-28(17-58)39(69)57-34(20(2)60)41(71)51-24(9-10-29(45)62)37(67)56-35(21(3)61)42(72)52-25(12-23-15-47-18-49-23)38(68)54-27(43(73)74)11-22-7-5-4-6-8-22/h4-8,15,18-21,24-28,33-35,58-61H,9-14,16-17,44H2,1-3H3,(H2,45,62)(H2,46,63)(H,...
BLCRUWXDMYPURV-CRLFTHNHSA-N
C[C@@H](O)[C@H](NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C43H64N14O17
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-(2-aminoacetamido)-3-hydroxybutanamido]-3-carbamoylpropanamido]acetamido}-3-hydroxypropanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C23H24ClN7O2/c1-4-6-16-7-9-19(22(12-16)33-11-5-2)21-14-25-31(26-21)18-8-10-20(24)17(13-18)15-30-23(32)29(3)27-28-30/h4,7-10,12-14H,1,5-6,11,15H2,2-3H3
BLCUDJSCZUHNBS-UHFFFAOYSA-N
CCCOC1=C(C=CC(CC=C)=C1)C1=NN(N=C1)C1=CC(CN2N=NN(C)C2=O)=C(Cl)C=C1
C23H24ClN7O2
null
null
1-[(2-chloro-5-{4-[4-(prop-2-en-1-yl)-2-propoxyphenyl]-2H-1,2,3-triazol-2-yl}phenyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C97H143N25O31/c1-3-50(2)81(108-89(145)59-13-5-21-109(59)74(131)36-101-84(140)68-30-53(125)45-118(68)93(149)62-16-8-24-112(62)77(134)39-104-86(142)69-31-54(126)46-119(69)94(150)61-15-7-23-111(61)75(132)37-102-83(139)66-28-51(123)43-116(66)91(147)58-12-4-20-99-58)90(146)107-42-80(137)115-27-11-19-65(115)97(153)1...
BLCUGYLXBGUMFG-SZHNVHMASA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1...
C97H143N25O31
null
null
(2S,4R)-N-{2-[(2S)-2-{[(1S,2S)-1-({2-[(2S)-2-[(2S,4R)-2-({2-[(2S)-2-[(2S,4R)-2-({2-[(2S)-2-[(2S,4R)-2-({2-[(2S)-2-[(2S,4R)-2-[(carbamoylmethyl)carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)-4-hydroxypyrrolidine-1-c...
null
null
null
InChI=1S/C23H17ClN2/c24-19-12-10-17(11-13-19)16-23(18-6-2-1-3-7-18)21-9-5-4-8-20(21)22-25-14-15-26(22)23/h1-15H,16H2
BLCUJPZPVWNEGC-UHFFFAOYSA-N
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=NC=CN42)CC5=CC=C(C=C5)Cl
C23H17ClN2
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=NC=CN42)CC5=CC=C(C=C5)Cl
5-[(4-chlorophenyl)methyl]-5-phenylimidazo[2,1-a]isoindole
5-[(4-chlorophenyl)methyl]-5-phenyl-5H-imidazo[2,1-a]isoindole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0000127","CHEMONTID:0001099","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Stilbene","Amphetamine or derivatives","Isoindole","Isoi...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C20H17ClF4N6O3S/c1-2-28-35(32,33)18-16(17-26-8-14(9-27-17)34-11-20(24,25)19(22)23)29-15-7-13(4-6-31(15)18)30-5-3-12(21)10-30/h3-10,19,28H,2,11H2,1H3
BLCWPQNSXHLKBX-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=CC(Cl)=C1)C1=NC=C(OCC(F)(F)C(F)F)C=N1
C20H17ClF4N6O3S
null
null
7-(3-chloro-1H-pyrrol-1-yl)-N-ethyl-2-[5-(2,2,3,3-tetrafluoropropoxy)pyrimidin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C24H27ClN6O3/c1-29(24(33)16-30-10-4-3-5-11-30)18-14-26-23(27-15-18)13-21(32)20-12-22(25)28-31(20)17-6-8-19(34-2)9-7-17/h6-9,12,14-15H,3-5,10-11,13,16H2,1-2H3
BLCYVUMPYAIHTQ-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1N=C(Cl)C=C1C(=O)CC1=NC=C(C=N1)N(C)C(=O)CN1CCCCC1
C24H27ClN6O3
COC1=CC=C(C=C1)N1N=C(Cl)C=C1C(=O)CC1=NC=C(C=N1)N(C)C(=O)CN1CCCCC1
null
N-(2-{2-[3-chloro-1-(4-methoxyphenyl)-1H-pyrazol-5-yl]-2-oxoethyl}pyrimidin-5-yl)-N-methyl-2-(piperidin-1-yl)acetamide
null
null
null
InChI=1S/C3H2Br2O/c4-1-2(5)3(1)6/h1-2H/i1D
BLCZYVBYWAGEKK-MICDWDOJSA-N
[2H]C1(Br)C(Br)C1=O
C3H2Br2O
null
null
2,3-dibromo(2-²H)cyclopropan-1-one
null
null
null
InChI=1S/C53H71N12O20P/c1-26(45(56)73)57-46(74)27(2)58-53(81)44(28(3)85-86(82,83)84)65-52(80)40(25-42(55)70)64-51(79)38(22-30-8-6-5-7-9-30)62-47(75)35(18-20-41(54)69)60-50(78)39(24-32-12-16-34(68)17-13-32)63-48(76)36(19-21-43(71)72)61-49(77)37(59-29(4)66)23-31-10-14-33(67)15-11-31/h5-17,26-28,35-40,44,67-68H,18-25H2,1-...
BLDADKWSCUTEAC-IFPZEWPUSA-N
C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O
C53H71N12O20P
null
null
(4S)-4-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamoyl}-2-(phosphonooxy)propyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]bu...
null
null
null
InChI=1S/C29H28F2N6O4S/c1-29(2,3)41-28(38)36-26-15(8-32)21-24(33-10-19(30)25(21)42-26)20-18-13-39-12-17(18)16-9-34-27(35-23(16)22(20)31)40-11-14-6-5-7-37(14)4/h9-10,14H,5-7,11-13H2,1-4H3,(H,36,38)/t14-/m0/s1
BLDAKQUHQKAGGP-AWEZNQCLSA-N
CC(C)(C)OC(=O)NC1=C(C2=C(S1)C(=CN=C2C3=C(C4=NC(=NC=C4C5=C3COC5)OC[C@@H]6CCCN6C)F)F)C#N
C29H28F2N6O4S
CC(C)(C)OC(=O)NC1=C(C2=C(S1)C(=CN=C2C3=C(C4=NC(=NC=C4C5=C3COC5)OCC6CCCN6C)F)F)C#N
tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate
tert-butyl N-[3-cyano-7-fluoro-4-(5-fluoro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7H,9H-furo[3,4-f]quinazolin-6-yl)thieno[3,2-c]pyridin-2-yl]carbamate
null
null
null
InChI=1S/C37H21ClN2S/c38-25-19-29(24-9-6-18-39-21-24)37-30(20-25)28-12-5-11-27(36(28)41-37)26-10-1-2-13-31(26)40-32-14-3-7-22-16-17-23-8-4-15-33(40)35(23)34(22)32/h1-21H
BLDMDTYXSQKUII-UHFFFAOYSA-N
ClC1=CC(=C2SC3=C(C=CC=C3C2=C1)C1=C(C=CC=C1)N1C2=CC=CC3=CC=C4C=CC=C1C4=C23)C1=CN=CC=C1
C37H21ClN2S
ClC1=CC(=C2SC3=C(C=CC=C3C2=C1)C1=C(C=CC=C1)N1C2=CC=CC3=CC=C4C=CC=C1C4=C23)C1=CN=CC=C1
null
15-{2-[12-chloro-10-(pyridin-3-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl]phenyl}-15-azatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaene
null
null
null
InChI=1S/C15H12F5NO3S/c1-24-9-10-8-21-7-6-13(10)14(16,17)11-2-4-12(5-3-11)25(22,23)15(18,19)20/h2-8H,9H2,1H3
BLDPWCDPZOHFKR-UHFFFAOYSA-N
COCC1=CN=CC=C1C(F)(F)C1=CC=C(C=C1)[S](=O)(=O)C(F)(F)F
C15H12F5NO3S
null
null
4-[difluoro(4-trifluoromethanesulfonylphenyl)methyl]-3-(methoxymethyl)pyridine
null
null
null
InChI=1S/C16H18ClN/c1-16(2,12-7-5-4-6-8-12)13-9-10-15(18-3)14(17)11-13/h4-11,18H,1-3H3
BLDQTKPXAZUKJC-UHFFFAOYSA-N
CNC1=C(Cl)C=C(C=C1)C(C)(C)C1=CC=CC=C1
C16H18ClN
null
null
2-chloro-N-methyl-4-(2-phenylpropan-2-yl)aniline
null
null
null
InChI=1S/C24H22N4O/c1-24(2,3)18-9-11-19(12-10-18)28-22(13-8-17-14-25-16-26-15-17)27-21-7-5-4-6-20(21)23(28)29/h4-16H,1-3H3
BLDRTUWOBXEIKX-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N1C(C=CC2=CN=CN=C2)=NC2=CC=CC=C2C1=O
C24H22N4O
null
null
3-(4-tert-butylphenyl)-2-[2-(pyrimidin-5-yl)ethenyl]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C24H21F8N7O3S2/c1-44(33,41)20-10-37(19(40)9-39-18(24(30,31)32)8-17(35-39)23(27,28)29)5-6-38(20)22-34-15(11-43-22)14-7-16(42-36-14)21-12(25)3-2-4-13(21)26/h2-4,8,11,16,20,33H,5-7,9-10H2,1H3
BLDRZARJTQTVSO-UHFFFAOYSA-N
C[S](=N)(=O)C1CN(CCN1C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(=O)CN1N=C(C=C1C(F)(F)F)C(F)(F)F
C24H21F8N7O3S2
null
null
2-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}-3-[imino(methyl)oxo-λ⁶-sulfanyl]piperazin-1-yl)ethan-1-one
null
null
null
InChI=1S/C24H22BrClN6O2/c1-5-12-31-19(6-2)22(25)23(27-31)16-10-11-21(15(3)13-16)34-14-17-18(26)8-7-9-20(17)32-24(33)30(4)28-29-32/h1,7-11,13H,6,12,14H2,2-4H3
BLDSIVQXWJNOEQ-UHFFFAOYSA-N
CCC1=C(Br)C(=NN1CC#C)C1=CC(C)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C24H22BrClN6O2
null
null
1-[2-({4-[4-bromo-5-ethyl-1-(prop-2-yn-1-yl)-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)-3-chlorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H14INOTe/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)15-12/h4-7H,2-3,8H2,1H3,(H,13,14)
BLDUNOCHSHEMJN-UHFFFAOYSA-N
CCCCNC(=O)C1=C([Te]I)C=CC=C1
C11H14INOTe
null
null
N-butyl-2-(iodotellanyl)benzamide
null
null
null
InChI=1S/C20H18F8N8O3S/c1-4-38-16(36-14(20(26,27)28)12(8-29-36)19(23,24)25)30-31-17(39-15(21)22)40-9-11-10(2)6-5-7-13(11)35-18(37)34(3)32-33-35/h5-8,15H,4,9H2,1-3H3
BLDWCUFVZGMRHR-UHFFFAOYSA-N
CCOC(=NN=C(OC(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)N1N=CC(=C1C(F)(F)F)C(F)(F)F
C20H18F8N8O3S
null
null
1-{2-[({[({[4,5-bis(trifluoromethyl)-1H-pyrazol-1-yl](ethoxy)methylidene}amino)imino](difluoromethoxy)methyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/3C25H24N4O2.2Fe/c3*1-16-4-6-18-8-10-20(24(30)22(18)28-16)14-26-12-3-13-27-15-21-11-9-19-7-5-17(2)29-23(19)25(21)31;;/h3*4-11,14-15,30-31H,3,12-13H2,1-2H3;;/q;;;2*+3/p-6
BLDXBWRHMJUOHV-UHFFFAOYSA-H
CC1=CC=C2C=CC3=C([O-][Fe+3]4([O-]C5=C(C=CC6=CC=C(C)N=C56)C=[N]4CCC[N]4=CC5=C([O-][Fe+3]44[O-]C6=C(C=CC7=CC=C(C)N=C67)C=[N]4CCCN=CC4=C([O-])C6=C(C=CC(C)=N6)C=C4)C4=NC(C)=CC=C4C=C5)[N](CCCN=CC4=C([O-])C5=C(C=CC(C)=N5)C=C4)=C3)C2=N1
C75H66Fe2N12O6
null
null
null
null
null
null
InChI=1S/C20H27Cl2N2O10P/c1-4-16(25)24(12-6-7-13(21)14(22)10-12)18(34-20(29)33-11-32-5-2)17(26)23-15(19(27)28)8-9-35(3,30)31/h6-7,10,15,18H,4-5,8-9,11H2,1-3H3,(H,23,26)(H,27,28)(H,30,31)
BLEAGXMNWWPSCI-UHFFFAOYSA-N
CCOCOC(=O)OC(N(C(=O)CC)C1=CC(Cl)=C(Cl)C=C1)C(=O)NC(CC[P](C)(O)=O)C(O)=O
C20H27Cl2N2O10P
null
null
2-{2-[N-(3,4-dichlorophenyl)propanamido]-2-{[(ethoxymethoxy)carbonyl]oxy}acetamido}-4-[hydroxy(methyl)phosphoryl]butanoic acid
null
null
null
InChI=1S/C45H42N6O7/c1-2-36(29-6-4-3-5-7-29)41(30-8-12-32(52)13-9-30)31-10-14-33(15-11-31)57-25-24-49-20-22-50(23-21-49)45-46-27-35(28-47-45)58-34-16-17-37-38(26-34)44(56)51(43(37)55)39-18-19-40(53)48-42(39)54/h3-17,26-28,39,52H,2,18-25H2,1H3,(H,48,53,54)/b41-36-
BLEFUCUTYYAKFU-GYILVKINSA-N
CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN3CCN(CC3)C4=NC=C(C=N4)OC5=CC6=C(C=C5)C(=O)N(C6=O)C7CCC(=O)NC7=O)/C8=CC=CC=C8
C45H42N6O7
CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN3CCN(CC3)C4=NC=C(C=N4)OC5=CC6=C(C=C5)C(=O)N(C6=O)C7CCC(=O)NC7=O)C8=CC=CC=C8
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxyisoindole-1,3-dione
2-(2,6-dioxopiperidin-3-yl)-5-({2-[4-(2-{4-[1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)piperazin-1-yl]pyrimidin-5-yl}oxy)-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C26H37NO7/c1-25(2,3)33-23(30)20(24(31)34-26(4,5)6)19(13-12-18-10-8-7-9-11-18)21(28)22(29)27-14-16-32-17-15-27/h7-11,19-20H,12-17H2,1-6H3/t19-/m1/s1
BLEGWGGNGXYURV-LJQANCHMSA-N
CC(C)(C)OC(=O)C([C@@H](CCC1=CC=CC=C1)C(=O)C(=O)N1CCOCC1)C(=O)OC(C)(C)C
C26H37NO7
CC(C)(C)OC(=O)C(C(CCC1=CC=CC=C1)C(=O)C(=O)N1CCOCC1)C(=O)OC(C)(C)C
ditert-butyl 2-[(3R)-1-morpholin-4-yl-1,2-dioxo-5-phenylpentan-3-yl]propanedioate
1,3-di-tert-butyl 2-[(3R)-1-(morpholin-4-yl)-1,2-dioxo-5-phenylpentan-3-yl]propanedioate
null
null
null
InChI=1S/C28H25ClF2N8O/c1-15(2)33-13-17-6-3-4-9-20(17)18-11-21(30)23(22(31)12-18)35-27(40)24-25(29)34-14-39(24)19-8-5-7-16(10-19)26-36-28(32)38-37-26/h3-12,14-15,33H,13H2,1-2H3,(H,35,40)(H3,32,36,37,38)
BLEHRXGIBVIDTI-UHFFFAOYSA-N
CC(C)NCC1=C(C=CC=C1)C1=CC(F)=C(NC(=O)C2=C(Cl)N=CN2C2=CC(=CC=C2)C2=NN=C(N)N2)C(F)=C1
C28H25ClF2N8O
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-4-chloro-N-(3,5-difluoro-2'-{[(propan-2-yl)amino]methyl}-[1,1'-biphenyl]-4-yl)-1H-imidazole-5-carboxamide
null
null
null
InChI=1S/C55H39BN2OS/c1-54(2,3)30-18-20-31(21-19-30)58-46-25-40-33-13-7-10-16-48(33)59-49(40)27-38(46)35-22-23-36-39-28-51-41(34-14-8-11-17-50(34)60-51)26-45(39)57-47-24-37-32-12-6-9-15-42(32)55(4,5)43(37)29-44(47)56(58)52(35)53(36)57/h6-29H,1-5H3
BLELDCRFKPDAJL-UHFFFAOYSA-N
B12C3=CC4=C(C=C3N5C6=C(C=C7C(=C6)C8=CC=CC=C8S7)C9=C5C1=C(C=C9)C1=C(N2C2=CC=C(C=C2)C(C)(C)C)C=C2C3=CC=CC=C3OC2=C1)C1=CC=CC=C1C4(C)C
C55H39BN2OS
B12C3=CC4=C(C=C3N5C6=C(C=C7C(=C6)C8=CC=CC=C8S7)C9=C5C1=C(C=C9)C1=C(N2C2=CC=C(C=C2)C(C)(C)C)C=C2C3=CC=CC=C3OC2=C1)C1=CC=CC=C1C4(C)C
30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene
30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.0²,¹⁴.0⁴,¹².0⁶,¹¹.0¹⁵,⁴⁷.0¹⁶,²⁸.0¹⁸,²⁶.0¹⁹,²⁴.0³¹,⁴³.0³³,⁴¹.0³⁴,³⁹.0⁴⁴,⁴⁸]octatetraconta-1(47),2,4(12),6,8,10,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene
null
null
null
InChI=1S/C22H20IN3O3S/c1-13-18(14-9-5-7-11-16(14)23)24-21(30-13)29-17-12-8-6-10-15(17)22(2)19(28-4)25-26(3)20(22)27/h5-12H,1-4H3
BLENUVALUWPTCM-UHFFFAOYSA-N
COC1=NN(C)C(=O)C1(C)C1=C(OC2=NC(=C(C)S2)C2=C(I)C=CC=C2)C=CC=C1
C22H20IN3O3S
null
null
4-(2-{[4-(2-iodophenyl)-5-methyl-1,3-thiazol-2-yl]oxy}phenyl)-3-methoxy-1,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
null
null
null