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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/C26H25N5O4S/c1-35-22-7-4-14-28-25(22)30-15-17-31(18-16-30)26(32)20-9-11-21(12-10-20)29-36(33,34)23-8-2-5-19-6-3-13-27-24(19)23/h2-14,29H,15-18H2,1H3
BQRLTWOIHPPWFB-UHFFFAOYSA-N
COC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC=C(N[S](=O)(=O)C2=CC=CC3=C2N=CC=C3)C=C1
C26H25N5O4S
COC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC=C(NS(=O)(=O)C2=CC=CC3=C2N=CC=C3)C=C1
N-[4-[4-(3-methoxypyridin-2-yl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
N-{4-[4-(3-methoxypyridin-2-yl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide
null
{"jp":3,"wo":1,"ca":1,"us":2}
null
InChI=1S/C21H23N3O3S2/c1-21(2,20(26)22-3)24-17(25)15-13-16(18-23-10-12-28-18)29-19(15)27-11-9-14-7-5-4-6-8-14/h4-8,10,12-13H,9,11H2,1-3H3,(H,22,26)(H,24,25)
BQROJZVHGYGIAX-UHFFFAOYSA-N
CNC(=O)C(C)(C)NC(=O)C1=C(OCCC2=CC=CC=C2)SC(=C1)C1=NC=CS1
C21H23N3O3S2
null
null
N,2-dimethyl-2-{[2-(2-phenylethoxy)-5-(1,3-thiazol-2-yl)thiophen-3-yl]formamido}propanamide
null
null
null
InChI=1S/C31H43N3O4/c1-5-34(29(35)17-22(2)3)24-18-23(19-32-20-24)30(36)33-21-31(15-10-16-37-4)25-11-6-8-13-27(25)38-28-14-9-7-12-26(28)31/h6-9,11-14,22-24,32H,5,10,15-21H2,1-4H3,(H,33,36)/t23-,24+/m0/s1
BQRSDLMKTJXKRE-BJKOFHAPSA-N
CCN([C@H]1CNC[C@H](C1)C(=O)NCC1(CCCOC)C2=CC=CC=C2OC2=CC=CC=C12)C(=O)CC(C)C
C31H43N3O4
CCN(C1CNCC(C1)C(=O)NCC1(CCCOC)C2=CC=CC=C2OC2=CC=CC=C12)C(=O)CC(C)C
null
(3S,5R)-5-(N-ethyl-3-methylbutanamido)-N-{[9-(3-methoxypropyl)-9H-xanthen-9-yl]methyl}piperidine-3-carboxamide
null
null
null
InChI=1S/C18H16BrF2N3O.C15H8Cl2FNO/c1-10-16(12-8-7-11(25-3)9-15(12)21)18(24(2)23-10)22-17-13(19)5-4-6-14(17)20;16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h4-9,22H,1-3H3;1-8H
BQRSPJUFEQGCKX-UHFFFAOYSA-N
FC1=CC=C(OC2=CC=NC3=C2C(Cl)=CC(Cl)=C3)C=C1.COC1=CC(F)=C(C=C1)C1=C(NC2=C(Br)C=CC=C2F)N(C)N=C1C
C33H24BrCl2F3N4O2
FC1=CC=C(OC2=CC=NC3=C2C(Cl)=CC(Cl)=C3)C=C1.COC1=CC(F)=C(C=C1)C1=C(NC2=C(Br)C=CC=C2F)N(C)N=C1C
null
5,7-dichloro-4-(4-fluorophenoxy)quinoline; N-(2-bromo-6-fluorophenyl)-4-(2-fluoro-4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C21H20O7/c1-10(9-22)3-5-12-14(24)8-16-18(19(12)26-2)20-17(21(25)28-16)13-6-4-11(23)7-15(13)27-20/h4,6-8,10,22-24H,3,5,9H2,1-2H3
BQRUWLQCZHAACX-UHFFFAOYSA-N
COC1=C2C3=C(C4=CC=C(O)C=C4O3)C(=O)OC2=CC(O)=C1CCC(C)CO
C21H20O7
null
null
5,14-dihydroxy-4-(4-hydroxy-3-methylbutyl)-3-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
null
null
null
InChI=1S/C21H25N5O4/c1-5-18(21(27)28-4)19-8-6-7-9-20(19)30-26-16(3)15(2)25-24-10-11-29-17-12-22-14-23-13-17/h5-9,12-14,24H,10-11H2,1-4H3/b18-5+,25-15+,26-16+
BQRVUTBGZHHLEO-YPJBZIPESA-N
COC(=O)C(=C\C)\C1=C(O\N=C(/C)\C(\C)=N\NCCOC2=CN=CN=C2)C=CC=C1
C21H25N5O4
null
null
methyl (2E)-2-(2-{[(E)-[(3E)-3-{2-[2-(pyrimidin-5-yloxy)ethyl]hydrazin-1-ylidene}butan-2-ylidene]amino]oxy}phenyl)but-2-enoate
null
null
null
InChI=1S/C19H20O4/c1-12-6-4-5-7-15(12)18(23-13(2)20)16-11-22-19(3)9-8-14(21)10-17(16)19/h4-9,17H,10-11H2,1-3H3/b18-16+/t17-,19-/m1/s1
BQRWNWDGFFWUPL-COVYMDDLSA-N
[H][C@]12CC(=O)C=C[C@@]1(C)OC\C2=C(/OC(C)=O)C1=C(C)C=CC=C1
C19H20O4
null
null
[(3Z,3aR,7aR)-7a-methyl-5-oxo-2,3,3a,4,5,7a-hexahydro-1-benzofuran-3-ylidene](2-methylphenyl)methyl acetate
null
null
null
InChI=1S/C16H6N6O6S2/c1-29(23,24)13-9-12(28-15(21-9)7(3-17)4-18)14(30(2,25)26)10-11(13)27-16(22-10)8(5-19)6-20/h1-2H3
BQRWWVUFUMYKOM-UHFFFAOYSA-N
C[S](=O)(=O)C1=C2OC(N=C2C(=C2OC(N=C12)=C(C#N)C#N)[S](C)(=O)=O)=C(C#N)C#N
C16H6N6O6S2
null
null
2-[11-(dicyanomethylidene)-2,8-dimethanesulfonyl-4,10-dioxa-6,12-diazatricyclo[7.3.0.0³,⁷]dodeca-1(12),2,6,8-tetraen-5-ylidene]propanedinitrile
null
null
null
InChI=1S/C18H12N5.C8H16O2.C4H10O2.Co/c1-2-8-14-13(7-1)17(21-15-9-3-5-11-19-15)23-18(14)22-16-10-4-6-12-20-16;1-2-3-4-5-6-7-8(9)10;1-4(2,3)6-5;/h1-12H;2-7H2,1H3,(H,9,10);5H,1-3H3;/q-1;;;+3/p-2
BQRYMZNISGCUGF-UHFFFAOYSA-L
CCCCCCCC(=O)[O-][Co+3]12([O-]OC(C)(C)C)[N]3=C([N-]C4=CC=CC=[N]14)C1=CC=CC=C1C3=NC1=CC=CC=[N]21 |c:17,22,30,32,36,40,t:20,24,28,38,42,(19.06,3.03,;18.05,2.44,;17.03,3.03,;16.02,2.44,;15,3.03,;13.98,2.44,;12.97,3.03,;11.95,2.44,;11.95,1.27,;8.69,4.28,;6.66,3.1,;8.39,5.17,;9.41,4.59,;10.43,5.15,;11.45,4.57,;11.04,6.16,;9....
C30H36CoN5O4
null
null
null
null
null
null
InChI=1S/C32H44N2O7/c1-7-40-27-18-26(21(3)29(41-8-2)28(27)23(5)35)22(4)34(17-13-12-16-24-14-10-9-11-15-24)31(38)33-32(30(36)37)19-25(20-32)39-6/h9-11,14-15,18,22,25H,7-8,12-13,16-17,19-20H2,1-6H3,(H,33,38)(H,36,37)/t22-,25-,32-/m1/s1
BQRZAKVZTLVDNX-SHAZEOPZSA-N
CCOC1=CC([C@@H](C)N(CCCCC2=CC=CC=C2)C(=O)N[C@]2(C[C@@H](C2)OC)C(O)=O)=C(C)C(OCC)=C1C(C)=O
C32H44N2O7
CCOC1=CC(C(C)N(CCCCC2=CC=CC=C2)C(=O)NC2(CC(C2)OC)C(O)=O)=C(C)C(OCC)=C1C(C)=O
null
(1r,3r)-1-({[(1R)-1-(4-acetyl-3,5-diethoxy-2-methylphenyl)ethyl](4-phenylbutyl)carbamoyl}amino)-3-methoxycyclobutane-1-carboxylic acid
null
null
null
InChI=1S/C17H13N3O2S/c1-12-15(18-20-23-12)16(13-8-4-2-5-9-13)19-22-17(21)14-10-6-3-7-11-14/h2-11H,1H3/b19-16-
BQRZTRTULDLMHA-MNDPQUGUSA-N
CC1=C(N=NS1)C(=N/OC(=O)C1=CC=CC=C1)\C1=CC=CC=C1
C17H13N3O2S
null
null
(Z)-[(5-methyl-1,2,3-thiadiazol-4-yl)(phenyl)methylidene]amino benzoate
null
null
null
InChI=1S/C12H18NO/c1-4-8-13(3,9-5-2)11-12-7-6-10-14-12/h4-7,10H,1-2,8-9,11H2,3H3/q+1
BQSAQCYPNBPDPA-UHFFFAOYSA-N
C[N+](CC=C)(CC=C)CC1=CC=CO1
C12H18NO
null
null
[(furan-2-yl)methyl](methyl)bis(prop-2-en-1-yl)azanium
null
null
null
InChI=1S/C8H15BF3.K/c10-9(11,12)7-6-8-4-2-1-3-5-8;/h8H,1-7H2;/q-1;+1
BQSGIPZYTUJXCD-UHFFFAOYSA-N
[K+].[F-][B+3]([F-])([F-])[CH2-]CC1CCCCC1
C8H15BF3K
[B-](CCC1CCCCC1)(F)(F)F.[K+]
potassium;2-cyclohexylethyl(trifluoro)boranuide
potassium 2-cyclohexyl-1-[tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]ethanuide
{"alternativeParents":["CHEMONTID:0004571","CHEMONTID:0003998","CHEMONTID:0004491","CHEMONTID:0003927","CHEMONTID:0004573","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000498","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","substitue...
null
null
InChI=1S/C24H26O5/c1-5-15-17(12(2)28-23(15)13-6-8-14(27-4)9-7-13)19-21(25)18-16-10-11-24(3,29-16)20(18)22(19)26/h6-9,16,18,20,26H,5,10-11H2,1-4H3
BQSIAIZFTFIZCV-UHFFFAOYSA-N
CCC1=C(OC(C)=C1C1=C(O)C2C(C3CCC2(C)O3)C1=O)C1=CC=C(OC)C=C1
C24H26O5
null
null
4-[4-ethyl-5-(4-methoxyphenyl)-2-methylfuran-3-yl]-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C19H16ClIN6O3S/c1-10-7-12(22-15(21)8-10)16-17(20)31-18(23-16)30-9-11-13(5-4-6-14(11)29-3)27-19(28)26(2)24-25-27/h4-8H,9H2,1-3H3
BQSSCPOJZMMFSY-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(Cl)S1)C1=CC(C)=CC(I)=N1
C19H16ClIN6O3S
null
null
1-[2-({[5-chloro-4-(6-iodo-4-methylpyridin-2-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H19ClFN5O2/c1-3-13-5-4-6-19(28-21(29)27(2)25-26-28)16(13)12-30-24-20(14-7-8-14)15-9-10-18(23)17(22)11-15/h3-6,9-11,14H,1,7-8,12H2,2H3
BQSWPIVRQYSXOU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=C(C2CC2)C2=CC(Cl)=C(F)C=C2)C(C=C)=CC=C1
C21H19ClFN5O2
null
null
1-{2-[({[(3-chloro-4-fluorophenyl)(cyclopropyl)methylidene]amino}oxy)methyl]-3-ethenylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C48H39FN4O4/c49-41-43(57-48(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)40(56-46(41)53-33-52-42-44(53)50-32-51-45(42)54)31-55-47(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,32-33,40-41,43,46H,31H2,(H,50,51,54)/t40-,41+,43-,46-/m1/s1
BQSZUWYWYHEWEV-ZVHHMEDVSA-N
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4[C@H]([C@@H]([C@@H](O4)N5C=NC6=C5N=CNC6=O)F)OC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9
C48H39FN4O4
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC4C(C(C(O4)N5C=NC6=C5N=CNC6=O)F)OC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9
9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
9-[(2R,3S,4R,5R)-3-fluoro-4-(triphenylmethoxy)-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
{"alternativeParents":["CHEMONTID:0002177","CHEMONTID:0001505","CHEMONTID:0000246","CHEMONTID:0002542","CHEMONTID:0000291","CHEMONTID:0002311","CHEMONTID:0003890","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0001027","CHEMONTID:0000278","CHEMONTID:000151...
{"us":1}
null
InChI=1S/C52H30N4OS/c1-3-13-32(14-4-1)47-39-29-30-40-45-35(19-12-24-44(45)58-49(40)46(39)38-18-7-9-22-42(38)53-47)31-25-27-34(28-26-31)51-54-50(33-15-5-2-6-16-33)55-52(56-51)41-21-11-20-37-36-17-8-10-23-43(36)57-48(37)41/h1-30H
BQTJIRXAMNJRHN-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C4=C2C=CC5=C4SC6=CC=CC(=C56)C7=CC=C(C=C7)C8=NC(=NC(=N8)C9=CC=CC=C9)C1=CC=CC2=C1OC1=CC=CC=C21
C52H30N4OS
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C4=C2C=CC5=C4SC6=CC=CC(=C56)C7=CC=C(C=C7)C8=NC(=NC(=N8)C9=CC=CC=C9)C1=CC=CC2=C1OC1=CC=CC=C21
8-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
8-[4-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
null
null
null
InChI=1S/C43H53N3O8/c1-8-24-51-40(49)35(25-28-19-21-29(22-20-28)54-43(5,6)7)44-38(47)36(27-53-42(2,3)4)45-39(48)37-18-13-23-46(37)41(50)52-26-34-32-16-11-9-14-30(32)31-15-10-12-17-33(31)34/h8-12,14-17,19-22,34-37H,1,13,18,23-27H2,2-7H3,(H,44,47)(H,45,48)/t35-,36-,37-/m0/s1
BQTJOAJYUROQDC-FSEITFBQSA-N
CC(C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC(C)(C)C)C(=O)OCC=C)NC(=O)[C@@H]2CCCN2C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
C43H53N3O8
CC(C)(C)OCC(C(=O)NC(CC1=CC=C(C=C1)OC(C)(C)C)C(=O)OCC=C)NC(=O)C2CCCN2C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-prop-2-enoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
(9H-fluoren-9-yl)methyl (2S)-2-{[(1S)-2-(tert-butoxy)-1-{[(2S)-3-[4-(tert-butoxy)phenyl]-1-oxo-1-(prop-2-en-1-yloxy)propan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0004321","CHEMONTID:0004322","CHEMONTID:0000394","CHEMONTID:0001189","CHEMONTID:0000020","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:0002416","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000324","CHEMONTID:0001162","CHEMONTID:000123...
null
null
InChI=1S/C19H24N6O3/c1-14(2)21-19(26)27-12-11-25(10-4-9-20)17-7-5-16(6-8-17)22-23-18-13-15(3)28-24-18/h5-8,13-14H,4,10-12H2,1-3H3,(H,21,26)
BQTKAIDJUUKRLI-UHFFFAOYSA-N
CC(C)NC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC1=NOC(C)=C1
C19H24N6O3
null
null
2-[(2-cyanoethyl)({4-[2-(5-methyl-1,2-oxazol-3-yl)diazen-1-yl]phenyl})amino]ethyl N-(propan-2-yl)carbamate
null
null
null
InChI=1S/C44H27N3OS2/c1-2-8-28(9-3-1)31-18-24-35-36-25-23-34(27-40(36)48-39(35)26-31)47(32-19-14-29(15-20-32)43-45-37-10-4-6-12-41(37)49-43)33-21-16-30(17-22-33)44-46-38-11-5-7-13-42(38)50-44/h1-27H
BQTNKVGVTDCIMQ-UHFFFAOYSA-N
O1C2=CC(=CC=C2C2=CC=C(C=C12)C1=CC=CC=C1)N(C1=CC=C(C=C1)C1=NC2=CC=CC=C2S1)C1=CC=C(C=C1)C1=NC2=CC=CC=C2S1
C44H27N3OS2
O1C2=CC(=CC=C2C2=CC=C(C=C12)C1=CC=CC=C1)N(C1=CC=C(C=C1)C1=NC2=CC=CC=C2S1)C1=CC=C(C=C1)C1=NC2=CC=CC=C2S1
null
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-11-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C17H19ClF2N4O6/c1-3-28-8-29-16(26)9(2)22-12-6-10(4-5-11(12)18)30-24-14(25)7-13(15(19)20)23(21)17(24)27/h4-7,9,15,22H,3,8,21H2,1-2H3/t9-/m0/s1
BQTPEZYWUYDOCY-VIFPVBQESA-N
CCOCOC(=O)[C@H](C)NC1=C(Cl)C=CC(ON2C(=O)C=C(C(F)F)N(N)C2=O)=C1
C17H19ClF2N4O6
null
null
ethoxymethyl (2S)-2-[(5-{[3-amino-4-(difluoromethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]oxy}-2-chlorophenyl)amino]propanoate
null
null
null
InChI=1S/C16H11Cl2NO4S/c17-10-3-6-12(14(18)7-10)13-8-23-16(20)15(13)9-1-4-11(5-2-9)24(19,21)22/h1-7H,8H2,(H2,19,21,22)
BQTQJYZQMCTIBZ-UHFFFAOYSA-N
C1C(=C(C(=O)O1)C2=CC=C(C=C2)S(=O)(=O)N)C3=C(C=C(C=C3)Cl)Cl
C16H11Cl2NO4S
C1C(=C(C(=O)O1)C2=CC=C(C=C2)S(=O)(=O)N)C3=C(C=C(C=C3)Cl)Cl
4-[3-(2,4-dichlorophenyl)-5-oxo-2H-furan-4-yl]benzenesulfonamide
4-[4-(2,4-dichlorophenyl)-2-oxo-2,5-dihydrofuran-3-yl]benzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0002564","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0002223","CHEMONTID:0003137","CHEMONTID:0003626","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000...
{"jp":1,"us":3}
null
InChI=1S/C28H26N8O4/c1-39-16-17-2-5-23-22(12-17)24(36(34-23)20-4-3-18-6-7-30-25(29)21(18)13-20)27(37)33-19-14-31-26(32-15-19)28(38)35-8-10-40-11-9-35/h2-7,12-15H,8-11,16H2,1H3,(H2,29,30)(H,33,37)
BQTUMSMFZUZOKT-UHFFFAOYSA-N
COCC1=CC2=C(N(N=C2C=C1)C1=CC2=C(C=CN=C2N)C=C1)C(=O)NC1=CN=C(N=C1)C(=O)N1CCOCC1
C28H26N8O4
null
null
2-(1-aminoisoquinolin-7-yl)-5-(methoxymethyl)-N-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2H-indazole-3-carboxamide
null
null
null
InChI=1S/C43H29N3O/c1-43(2)33-19-9-11-21-35(33)46(40-38(43)30-16-6-5-15-29(30)37-32-18-8-12-22-36(32)47-41(37)40)42-44-34-20-10-7-17-31(34)39(45-42)28-24-23-26-13-3-4-14-27(26)25-28/h3-25H,1-2H3
BQTZMZGXFZKGRB-UHFFFAOYSA-N
CC1(C2=CC=CC=C2N(C3=C1C4=CC=CC=C4C5=C3OC6=CC=CC=C65)C7=NC8=CC=CC=C8C(=N7)C9=CC1=CC=CC=C1C=C9)C
C43H29N3O
CC1(C2=CC=CC=C2N(C3=C1C4=CC=CC=C4C5=C3OC6=CC=CC=C65)C7=NC8=CC=CC=C8C(=N7)C9=CC1=CC=CC=C1C=C9)C
18,18-dimethyl-25-(4-naphthalen-2-ylquinazolin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
18,18-dimethyl-25-[4-(naphthalen-2-yl)quinazolin-2-yl]-3-oxa-25-azahexacyclo[15.8.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁶.0¹⁹,²⁴]pentacosa-1,4,6,8,10,12,14,16,19,21,23-undecaene
null
null
null
InChI=1S/C62H55BN2/c1-59(2)32-33-60(3,4)50-37-54-51(36-49(50)59)61(5,6)48-24-17-25-52-57(48)64(54)58-55-45(43-22-15-16-23-47(43)62(55,7)8)35-46-44-31-28-41(39-20-13-10-14-21-39)34-53(44)65(63(52)56(46)58)42-29-26-40(27-30-42)38-18-11-9-12-19-38/h9-31,34-37H,32-33H2,1-8H3
BQTZYQJNUWUBTJ-UHFFFAOYSA-N
B12C3=C4C(=CC=C3)C(C5=C(N4C6=C1C(=CC7=C6C(C8=CC=CC=C87)(C)C)C9=C(N2C1=CC=C(C=C1)C1=CC=CC=C1)C=C(C=C9)C1=CC=CC=C1)C=C1C(=C5)C(CCC1(C)C)(C)C)(C)C
C62H55BN2
B12C3=C4C(=CC=C3)C(C5=C(N4C6=C1C(=CC7=C6C(C8=CC=CC=C87)(C)C)C9=C(N2C1=CC=C(C=C1)C1=CC=CC=C1)C=C(C=C9)C1=CC=CC=C1)C=C1C(=C5)C(CCC1(C)C)(C)C)(C)C
3,3,26,26,30,30,33,33-octamethyl-16-phenyl-19-(4-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2(10),4,6,8,11,13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene
19-{[1,1'-biphenyl]-4-yl}-3,3,26,26,30,30,33,33-octamethyl-16-phenyl-19,37-diaza-20-boradecacyclo[18.17.1.1²¹,²⁵.0²,¹⁰.0⁴,⁹.0¹²,³⁸.0¹³,¹⁸.0²⁷,³⁶.0²⁹,³⁴.0³⁷,³⁹]nonatriaconta-1,4,6,8,10,12(38),13,15,17,21,23,25(39),27,29(34),35-pentadecaene
null
null
null
InChI=1S/C14H10BrIN4OS/c1-2-10-4-12(22-20-10)13-11(3-9(16)7-17-13)21-14-18-5-8(15)6-19-14/h3-7H,2H2,1H3
BQUADAJPRQLTKD-UHFFFAOYSA-N
CCC1=NSC(=C1)C1=C(OC2=NC=C(Br)C=N2)C=C(I)C=N1
C14H10BrIN4OS
null
null
5-bromo-2-{[2-(3-ethyl-1,2-thiazol-5-yl)-5-iodopyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C23H14ClFN4/c1-13-8-9-26-20(10-13)23-28-19-12-16(25)4-5-17(19)22(29-23)15-2-6-18-14(11-15)3-7-21(24)27-18/h2-12H,1H3
BQUCYNSNOWUTFQ-UHFFFAOYSA-N
CC1=CC=NC(=C1)C1=NC2=C(C=CC(F)=C2)C(=N1)C1=CC2=C(C=C1)N=C(Cl)C=C2
C23H14ClFN4
null
null
4-(2-chloroquinolin-6-yl)-7-fluoro-2-(4-methylpyridin-2-yl)quinazoline
null
null
null
InChI=1S/C17H16BrNO/c1-11-7-8-12(2)19(11)17(20)15-10-9-13-5-3-4-6-14(13)16(15)18/h3-8H,9-10H2,1-2H3
BQUDEUQCMVDOES-UHFFFAOYSA-N
CC1=CC=C(C)N1C(=O)C1=C(Br)C2=CC=CC=C2CC1
C17H16BrNO
null
null
1-(1-bromo-3,4-dihydronaphthalene-2-carbonyl)-2,5-dimethyl-1H-pyrrole
null
null
null
InChI=1S/C20H22F3N3O3/c1-14-11-15(3-4-18(14)28-2)13-26(25-7-9-29-10-8-25)19(27)16-12-24-6-5-17(16)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3
BQUKPQRYMILQHV-UHFFFAOYSA-N
COC1=C(C)C=C(CN(N2CCOCC2)C(=O)C2=CN=CC=C2C(F)(F)F)C=C1
C20H22F3N3O3
COC1=C(C)C=C(CN(N2CCOCC2)C(=O)C2=CN=CC=C2C(F)(F)F)C=C1
null
N-[(4-methoxy-3-methylphenyl)methyl]-N-(morpholin-4-yl)-4-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C19H28N2O.2ClH/c1-6-15-12-11-14-9-8-10-16(17(14)20-15)19(22)18(13(3)4)21(5)7-2;;/h8-13,18-19,22H,6-7H2,1-5H3;2*1H/t18-,19?;;/m1../s1
BQUNUVVZINBLLX-HQDRINPVSA-N
CCN(C)[C@H](C(C)C)C(O)C1=CC=CC2=C1N=C(CC)C=C2.Cl.Cl
C19H30Cl2N2O
null
null
(2R)-2-[ethyl(methyl)amino]-1-(2-ethylquinolin-8-yl)-3-methylbutan-1-ol dihydrochloride
null
null
null
InChI=1S/C19H21F3N2O/c1-23(2)16(14-10-6-4-7-11-14)17(15-12-8-5-9-13-15)24(3)18(25)19(20,21)22/h4-13,16-17H,1-3H3/t16-,17-/m1/s1
BQUUEJGVPFAEJQ-IAGOWNOFSA-N
CN(C)[C@@H]([C@H](N(C)C(=O)C(F)(F)F)C1=CC=CC=C1)C1=CC=CC=C1
C19H21F3N2O
null
null
N-[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-2,2,2-trifluoro-N-methylacetamide
null
null
null
InChI=1S/C29H42N2O3S.Cl.Ni/c1-17(2)23-13-11-14-24(18(3)4)27(23)30-21(9)29(35(32,33)34)22(10)31-28-25(19(5)6)15-12-16-26(28)20(7)8;;/h11-20,29H,1-10H3,(H,32,33,34);;/q;-1;+2/p-1
BQUUXHKRWZZYCV-UHFFFAOYSA-M
CC(C)C1=CC=CC(C(C)C)=C1[N]1=C(C)C2C(C)=[N](C3=C(C=CC=C3C(C)C)C(C)C)[Ni++]1([Cl-])[O-][S]2(=O)=O |c:5,10,13,22,24,t:3,18,20,(14.09,7.4,;12.55,7.4,;11.78,6.07,;11.78,8.73,;12.55,10.07,;11.78,11.4,;10.24,11.4,;9.47,10.07,;6.39,10.07,;5.62,11.4,;5.62,8.73,;10.24,8.73,;7.93,4.73,;7.85,3.31,;9.18,2.53,;6.6,2.51,;5.05,2.94,;3...
C29H41ClN2NiO3S
null
null
null
null
null
null
InChI=1S/C35H26O2/c1-23-11-13-24(14-12-23)19-26-21-34(32-10-6-5-8-29(26)32)33-17-15-25-7-3-4-9-30(25)35(33)31-18-16-28(37-2)20-27(31)22-36/h3-22H,1-2H3/b26-19+
BQUZQODNNWVSSB-LGUFXXKBSA-N
COC1=CC(C=O)=C(C=C1)C1=C(C=CC2=C1C=CC=C2)C1=C\C(=C/C2=CC=C(C)C=C2)C2=CC=CC=C12
C35H26O2
null
null
5-methoxy-2-{2-[(1E)-1-[(4-methylphenyl)methylidene]-1H-inden-3-yl]naphthalen-1-yl}benzaldehyde
null
null
null
InChI=1S/C33H31N11O/c34-33-38-31(39-40-33)21-5-3-6-25(16-21)44-30-27(28(41-44)19-42-15-13-35-20-42)12-14-43(32(30)45)29-11-8-23(18-37-29)26-7-2-1-4-22(26)17-36-24-9-10-24/h1-8,11,13,15-16,18,20,24,36H,9-10,12,14,17,19H2,(H3,34,38,39,40)
BQVAOPULNZMZQC-UHFFFAOYSA-N
NC1=NN=C(N1)C1=CC=CC(=C1)N1N=C(CN2C=CN=C2)C2=C1C(=O)N(CC2)C1=CC=C(C=N1)C1=C(CNC2CC2)C=CC=C1
C33H31N11O
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(5-{2-[(cyclopropylamino)methyl]phenyl}pyridin-2-yl)-3-[(1H-imidazol-1-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
null
null
null
InChI=1S/C20H31NO3/c1-4-5-6-7-8-9-10-11-15(2)19(22)21-18-13-12-17(20(23)24)14-16(18)3/h12-15H,4-11H2,1-3H3,(H,21,22)(H,23,24)
BQVDYJAOFKATMV-UHFFFAOYSA-N
CCCCCCCCCC(C)C(=O)NC1=C(C)C=C(C=C1)C(O)=O
C20H31NO3
CCCCCCCCCC(C)C(=O)NC1=C(C=C(C=C1)C(=O)O)C
3-methyl-4-(2-methylundecanoylamino)benzoic acid
3-methyl-4-(2-methylundecanamido)benzoic acid
{"alternativeparents":["CHEMONTID:0002565","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0000331","CHEMONTID:0001663","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0004361","intermediate...
{"ca":1,"fi":1,"gb":2,"sg":1,"us":1}
null
InChI=1S/C19H15ClF9NO/c1-10(2)31-14-9-30-8-13(20)15(14)16(21,22)7-11-4-3-5-12(6-11)17(23,18(24,25)26)19(27,28)29/h3-6,8-10H,7H2,1-2H3
BQVFJYRXVIUVGL-UHFFFAOYSA-N
CC(C)OC1=CN=CC(Cl)=C1C(F)(F)CC1=CC(=CC=C1)C(F)(C(F)(F)F)C(F)(F)F
C19H15ClF9NO
null
null
3-chloro-4-{1,1-difluoro-2-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethyl}-5-(propan-2-yloxy)pyridine
null
null
null
InChI=1S/C18H19F4NOS2/c1-11-7-12(17(2,3)4)5-6-14(11)25-16-13(19)8-23-9-15(16)26(24)10-18(20,21)22/h5-9H,10H2,1-4H3
BQVKDGZOOZCMRC-UHFFFAOYSA-N
CC1=C(SC2=C(F)C=NC=C2[S](=O)CC(F)(F)F)C=CC(=C1)C(C)(C)C
C18H19F4NOS2
null
null
4-[(4-tert-butyl-2-methylphenyl)sulfanyl]-3-fluoro-5-(2,2,2-trifluoroethanesulfinyl)pyridine
null
null
null
InChI=1S/C12H18ClFN4O4/c1-7(2)22-9(5-16-11(20)15-4-3-13)18-6-8(14)10(19)17-12(18)21/h6-7,9H,3-5H2,1-2H3,(H2,15,16,20)(H,17,19,21)
BQVKLSNUZZHZNB-UHFFFAOYSA-N
CC(C)OC(CNC(=O)NCCCl)N1C=C(F)C(=O)NC1=O
C12H18ClFN4O4
null
null
3-(2-chloroethyl)-1-[2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-(propan-2-yloxy)ethyl]urea
null
null
null
InChI=1S/C27H33F2N3O2/c1-18(33)22-13-23(20-4-5-20)15-25(14-22)31-27(34)30-9-2-3-10-32-11-8-19(17-32)12-21-6-7-24(28)16-26(21)29/h6-7,13-16,19-20H,2-5,8-12,17H2,1H3,(H2,30,31,34)
BQVKPHOWQOZTOA-UHFFFAOYSA-N
CC(=O)C1=CC(=CC(NC(=O)NCCCCN2CCC(CC3=C(F)C=C(F)C=C3)C2)=C1)C1CC1
C27H33F2N3O2
null
null
1-(3-acetyl-5-cyclopropylphenyl)-3-(4-{3-[(2,4-difluorophenyl)methyl]pyrrolidin-1-yl}butyl)urea
null
null
null
InChI=1S/C18H17ClF2N2O2/c1-11-9-22-17(23-10-11)25-16-6-13(19)3-4-14(16)15(24)5-2-12-7-18(20,21)8-12/h3-4,6,9-10,12H,2,5,7-8H2,1H3
BQVLLUXTLSQHTM-UHFFFAOYSA-N
CC1=CN=C(OC2=C(C=CC(Cl)=C2)C(=O)CCC2CC(F)(F)C2)N=C1
C18H17ClF2N2O2
null
null
1-{4-chloro-2-[(5-methylpyrimidin-2-yl)oxy]phenyl}-3-(3,3-difluorocyclobutyl)propan-1-one
null
null
null
InChI=1S/C23H40O/c1-3-4-19-7-11-21(12-8-19)22-13-9-20(10-14-22)17-24-23-15-5-18(2)6-16-23/h3-4,18-23H,5-17H2,1-2H3/b4-3+/t18-,19-,20-,21-,22-,23-
BQVLWECCKOTYEH-KDGCWMEOSA-N
[H][C@@]1(CC[C@H](CO[C@H]2CC[C@H](C)CC2)CC1)[C@@]1([H])CC[C@@H](CC1)\C=C\C
C23H40O
null
null
(1r,1'r,4r,4'r)-4-[(1E)-prop-1-en-1-yl]-4'-({[(1r,4r)-4-methylcyclohexyl]oxy}methyl)-1,1'-bi(cyclohexane)
null
null
null
InChI=1S/C28H30FN3O5/c1-5-36-31-27(22-12-16-25(17-13-22)35-18-21-10-14-24(29)15-11-21)20(2)30-37-19-23-8-6-7-9-26(23)32(3)28(33)34-4/h6-17H,5,18-19H2,1-4H3/b30-20+,31-27-
BQVNDOGEOIBQAV-UWWHSDERSA-N
CCO\N=C(\C(\C)=N\OCC1=C(C=CC=C1)N(C)C(=O)OC)/C1=CC=C(OCC2=CC=C(F)C=C2)C=C1
C28H30FN3O5
null
null
methyl N-{2-[(3E,5E)-5-{4-[(4-fluorophenyl)methoxy]phenyl}-4-methyl-2,7-dioxa-3,6-diazanona-3,5-dien-1-yl]phenyl}-N-methylcarbamate
null
null
null
InChI=1S/C52H31N3O/c1-2-12-32(13-3-1)33-16-10-17-36(28-33)51-52(54-45-22-8-7-21-44(45)53-51)42-26-27-48-50-40(19-11-20-41(42)50)39-25-24-37(31-49(39)56-48)55-46-23-9-6-18-38(46)43-29-34-14-4-5-15-35(34)30-47(43)55/h1-31H
BQVODIZQULXDPB-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC4=CC=CC=C4N=C3C5=C6C=CC=C7C6=C(C=C5)OC8=C7C=CC(=C8)N9C1=CC=CC=C1C1=CC2=CC=CC=C2C=C19
C52H31N3O
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC4=CC=CC=C4N=C3C5=C6C=CC=C7C6=C(C=C5)OC8=C7C=CC(=C8)N9C1=CC=CC=C1C1=CC2=CC=CC=C2C=C19
5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole
2-(5-{5H-benzo[b]carbazol-5-yl}-8-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-yl)-3-{[1,1'-biphenyl]-3-yl}quinoxaline
null
null
null
InChI=1S/C23H39NO2/c1-7-8-9-10-11-12-14-17(2)15-13-16-22-20(5)24-19(4)18(3)23(22)26-21(6)25/h17H,7-16H2,1-6H3
BQVQKYUQSRJFEJ-UHFFFAOYSA-N
CCCCCCCCC(C)CCCC1=C(C)N=C(C)C(C)=C1OC(C)=O
C23H39NO2
null
null
2,3,6-trimethyl-5-(4-methyldodecyl)pyridin-4-yl acetate
null
null
null
InChI=1S/C63H39N5O/c1-3-14-40(15-4-1)42-26-30-44(31-27-42)61-64-62(45-32-28-43(29-33-45)41-16-5-2-6-17-41)66-63(65-61)46-34-36-48(37-35-46)67-54-22-9-7-18-50(54)52-21-13-20-49(59(52)67)47-38-53-51-19-8-10-23-55(51)68-56-24-11-12-25-57(56)69-58(39-47)60(53)68/h1-39H
BQVQKYWTAOOIGU-UHFFFAOYSA-N
O1C2=C3N(C4=CC=CC=C4C3=CC(=C2)C2=C3N(C4=CC=CC=C4C3=CC=C2)C2=CC=C(C=C2)C2=NC(=NC(=N2)C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=CC=C12
C63H39N5O
null
null
10-(9-{4-[4,6-bis({[1,1'-biphenyl]-4-yl})-1,3,5-triazin-2-yl]phenyl}-9H-carbazol-1-yl)-13-oxa-1-azapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
null
null
null
InChI=1S/C19H18BrF2IN4O4S/c1-4-32(29,30)17-15(25-19-24-8-11(23)9-26(17)19)27(10(2)3)16(28)13-7-12(31-18(21)22)5-6-14(13)20/h5-10,18H,4H2,1-3H3
BQVQOUAWDRZELM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(I)=CN12)N(C(C)C)C(=O)C1=CC(OC(F)F)=CC=C1Br
C19H18BrF2IN4O4S
null
null
2-bromo-5-(difluoromethoxy)-N-[3-(ethanesulfonyl)-6-iodoimidazo[1,2-a]pyrimidin-2-yl]-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C21H32OSi/c1-4-23(5-2,6-3)22-21(20-15-11-8-12-16-20)18-17-19-13-9-7-10-14-19/h8,11-13,15-18,21H,4-7,9-10,14H2,1-3H3/b18-17+
BQVQVZSNJVHCPT-ISLYRVAYSA-N
CC[Si](CC)(CC)OC(\C=C\C1=CCCCC1)C1=CC=CC=C1
C21H32OSi
null
null
{[(2E)-3-(cyclohex-1-en-1-yl)-1-phenylprop-2-en-1-yl]oxy}triethylsilane
null
null
null
InChI=1S/C16H14IN3OS/c1-3-10-6-11(8-12(17)7-10)16-19-15(20-21-16)13-4-5-18-9-14(13)22-2/h4-9H,3H2,1-2H3
BQVWAKBMMNKFSN-UHFFFAOYSA-N
CCC1=CC(I)=CC(=C1)C1=NC(=NO1)C1=CC=NC=C1SC
C16H14IN3OS
null
null
4-[5-(3-ethyl-5-iodophenyl)-1,2,4-oxadiazol-3-yl]-3-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C11H11Cl2N3O4S/c12-7-2-1-6(5-8(7)13)21(19,20)16-9(11(18)15-14)3-4-10(16)17/h1-2,5,9H,3-4,14H2,(H,15,18)/t9-/m0/s1
BQVXAISIUZDLNV-VIFPVBQESA-N
NNC(=O)[C@@H]1CCC(=O)N1[S](=O)(=O)C1=CC(Cl)=C(Cl)C=C1
C11H11Cl2N3O4S
NNC(=O)C1CCC(=O)N1S(=O)(=O)C1=CC(Cl)=C(Cl)C=C1
null
(2S)-1-(3,4-dichlorobenzenesulfonyl)-5-oxopyrrolidine-2-carbohydrazide
null
null
null
InChI=1S/C8H10BrN3O3S.Na/c1-12(2)8-4-3-6(5-7(8)9)10-11-16(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/b11-10+;
BQWHRWXDNATUFK-ASTDGNLGSA-N
[Na].CN(C)C1=C(Br)C=C(C=C1)\N=N\[S](O)(=O)=O
C8H10BrN3NaO3S
null
null
(E)-N-{[3-bromo-4-(dimethylamino)phenyl]imino}sulfamic acid sodium
null
null
null
InChI=1S/C54H34O/c1-2-14-35(15-3-1)36-28-30-37(31-29-36)39-18-12-19-40(34-39)51-43-21-6-8-23-45(43)52(46-24-9-7-22-44(46)51)49-33-32-47(42-26-13-17-38-16-4-5-20-41(38)42)54-53(49)48-25-10-11-27-50(48)55-54/h1-34H/i6D,7D,8D,9D,21D,22D,23D,24D
BQWLYWCKVNWIHT-VGMJBJEXSA-N
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(C1=C3C(OC4=CC=CC=C34)=C(C=C1)C1=CC=CC3=C1C=CC=C3)=C1C([2H])=C([2H])C([2H])=C([2H])C1=C2C1=CC(=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C54H34O
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(C1=C3C(OC4=CC=CC=C34)=C(C=C1)C1=CC=CC3=C1C=CC=C3)=C1C([2H])=C([2H])C([2H])=C([2H])C1=C2C1=CC(=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
null
3-[10-(3-{[1,1'-biphenyl]-4-yl}phenyl)(1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl]-6-(naphthalen-1-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C25H19F9N4O4S/c1-3-37-11-15(18(39)10-20(37)42-12-23(28,29)24(30,31)25(32,33)34)21-22(43(40,41)4-2)38-19(35-21)8-7-17(36-38)14-6-5-13(26)9-16(14)27/h5-11H,3-4,12H2,1-2H3
BQWMAVJATJZUIZ-UHFFFAOYSA-N
CCN1C=C(C2=C(N3N=C(C=CC3=N2)C2=C(F)C=C(F)C=C2)[S](=O)(=O)CC)C(=O)C=C1OCC(F)(F)C(F)(F)C(F)(F)F
C25H19F9N4O4S
null
null
5-[6-(2,4-difluorophenyl)-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-1-ethyl-2-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C14H4BrClF3N3S/c15-14-21-13(16)12(22(14)7-2-11(19)23-5-7)8-1-6(4-20)9(17)3-10(8)18/h1-3,5H
BQWMCPBQTVIFQO-UHFFFAOYSA-N
FC1=CC(=CS1)N1C(Br)=NC(Cl)=C1C1=CC(C#N)=C(F)C=C1F
C14H4BrClF3N3S
null
null
5-[2-bromo-4-chloro-1-(5-fluorothiophen-3-yl)-1H-imidazol-5-yl]-2,4-difluorobenzonitrile
null
null
null
InChI=1S/C14H8BrN3S2/c15-13-17-18-8-10(16-14(18)20-13)12-7-6-11(19-12)9-4-2-1-3-5-9/h1-8H
BQWOOBZUNLCARD-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(S2)C3=CN4C(=N3)SC(=N4)Br
C14H8BrN3S2
C1=CC=C(C=C1)C2=CC=C(S2)C3=CN4C(=N3)SC(=N4)Br
2-bromo-6-(5-phenylthiophen-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
2-bromo-6-(5-phenylthiophen-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
null
null
null
InChI=1S/C25H21F5N4O2/c1-24(2)11-31-10-13-7-14(26)3-4-18(13)33-12-34(19-5-6-21(35)32-22(19)24)23(36)15-8-17(27)16(9-20(15)33)25(28,29)30/h3-9,31H,10-12H2,1-2H3,(H,32,35)
BQWRWEPJBOCZCK-UHFFFAOYSA-N
CC1(CNCC2=C(C=CC(=C2)F)N3CN(C4=C1NC(=O)C=C4)C(=O)C5=CC(=C(C=C53)C(F)(F)F)F)C
C25H21F5N4O2
CC1(CNCC2=C(C=CC(=C2)F)N3CN(C4=C1NC(=O)C=C4)C(=O)C5=CC(=C(C=C53)C(F)(F)F)F)C
14,22-difluoro-8,8-dimethyl-21-(trifluoromethyl)-1,6,10,18-tetrazapentacyclo[16.7.1.02,7.012,17.019,24]hexacosa-2(7),3,12(17),13,15,19,21,23-octaene-5,25-dione
14,22-difluoro-8,8-dimethyl-21-(trifluoromethyl)-1,6,10,18-tetraazapentacyclo[16.7.1.0²,⁷.0¹²,¹⁷.0¹⁹,²⁴]hexacosa-2(7),3,12,14,16,19,21,23-octaene-5,25-dione
null
null
null
InChI=1S/C19H20FN3O3/c20-15-5-3-13(4-6-15)17-9-7-16(8-10-18(24)25)23(17)22-19(26)14-2-1-11-21-12-14/h1-6,11-12,16-17H,7-10H2,(H,22,26)(H,24,25)
BQWVOHBGBYKGDJ-UHFFFAOYSA-N
OC(=O)CCC1CCC(N1NC(=O)C1=CN=CC=C1)C1=CC=C(F)C=C1
C19H20FN3O3
null
null
3-[5-(4-fluorophenyl)-1-(pyridine-3-amido)pyrrolidin-2-yl]propanoic acid
null
null
null
InChI=1S/C18H13NS/c1-12-6-2-3-7-13(12)16-10-15-14-8-4-5-9-17(14)20-18(15)11-19-16/h2-11H,1H3
BQXAJDDMCFXVCC-UHFFFAOYSA-N
CC1=C(C=CC=C1)C1=NC=C2SC3=CC=CC=C3C2=C1
C18H13NS
null
null
4-(2-methylphenyl)-8-thia-5-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C22H19ClN4OS/c1-15-13-16(9-11-24-22(28)20-18(23)10-12-29-20)7-8-19(15)27-14-25-21(26-27)17-5-3-2-4-6-17/h2-8,10,12-14H,9,11H2,1H3,(H,24,28)
BQXATAOBGBNRGJ-UHFFFAOYSA-N
CC1=C(C=CC(CCNC(=O)C2=C(Cl)C=CS2)=C1)N1C=NC(=N1)C1=CC=CC=C1
C22H19ClN4OS
null
null
3-chloro-N-{2-[3-methyl-4-(3-phenyl-1H-1,2,4-triazol-1-yl)phenyl]ethyl}thiophene-2-carboxamide
null
null
null
InChI=1S/C14H16F2N2O3S/c1-7-3-8(6-22-7)11-10(13(20)21-18(11)2)12(19)17-9-4-14(15,16)5-9/h3,6,9-11H,4-5H2,1-2H3,(H,17,19)
BQXDJMKDCHIWRW-UHFFFAOYSA-N
CN1OC(=O)C(C1C1=CSC(C)=C1)C(=O)NC1CC(F)(F)C1
C14H16F2N2O3S
null
null
N-(3,3-difluorocyclobutyl)-2-methyl-3-(5-methylthiophen-3-yl)-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C20H11Br2N3/c21-13-10-14-18(15(22)11-13)24-19(12-6-2-1-3-7-12)25-17-9-5-4-8-16(17)23-20(14)25/h1-11H
BQXMDRGJVCOIFH-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3Br)Br)C4=NC5=CC=CC=C5N24
C20H11Br2N3
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3Br)Br)C4=NC5=CC=CC=C5N24
2,4-dibromo-6-phenylbenzimidazolo[1,2-c]quinazoline
4,6-dibromo-9-phenyl-8,10,17-triazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(17),2,4,6,8,11,13,15-octaene
{"alternativeParents":["CHEMONTID:0001797","CHEMONTID:0000294","CHEMONTID:0000075","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000485","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C8H6BrFO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,1H3
BQXROZQUDCJBBY-UHFFFAOYSA-N
CC(=O)C1=C(C=CC(=C1)F)Br
C8H6BrFO
CC(=O)C1=C(C=CC(=C1)F)Br
1-(2-bromo-5-fluorophenyl)ethanone
1-(2-bromo-5-fluorophenyl)ethan-1-one
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0000119","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001100","CHEMONTID:0001098","CHEMONTID:0001031","CHEMONTID:0001029","CHEMONTID:0003888","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0003...
{"no":1,"uy":1,"in":1,"jp":6,"wo":7,"cn":1,"ep":8,"co":1,"ca":7,"us":19}
null
InChI=1S/C16H12ClF3N4O2/c17-11-5-4-10(7-21-11)8-24-12-3-1-2-6-23(12)13(15(24)26)14(25)22-9-16(18,19)20/h1-7H,8-9H2,(H-,22,25,26)
BQXWTORYKHXRIU-UHFFFAOYSA-N
[O-]C1=C(N2C=CC=CC2=[N+]1CC1=CN=C(Cl)C=C1)C(=O)NCC(F)(F)F
C16H12ClF3N4O2
[O-]C1=C(N2C=CC=CC2=[N+]1CC1=CN=C(Cl)C=C1)C(=O)NCC(F)(F)F
null
1-[(6-chloropyridin-3-yl)methyl]-3-[(2,2,2-trifluoroethyl)carbamoyl]imidazo[1,2-a]pyridin-1-ium-2-olate
null
null
null
InChI=1S/C18H19ClN2O3/c1-4-6-14-16(22)15(18(23)21(5-2)20-14)11-7-8-13(19)12-9-10(3)24-17(11)12/h7-9,22H,4-6H2,1-3H3
BQXYUDYSTUFQBH-UHFFFAOYSA-N
CCCC1=NN(CC)C(=O)C(=C1O)C1=C2OC(C)=CC2=C(Cl)C=C1
C18H19ClN2O3
null
null
4-(4-chloro-2-methyl-1-benzofuran-7-yl)-2-ethyl-5-hydroxy-6-propyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C29H27BN2O2/c1-28(2)29(3,4)34-30(33-28)22-16-17-31-27(19-22)32-25-13-9-8-12-23(25)24-18-21(14-15-26(24)32)20-10-6-5-7-11-20/h5-19H,1-4H3
BQYHXEUGUJCXKU-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC=NC(=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=CC=C1
C29H27BN2O2
null
null
3-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]-9H-carbazole
null
null
null
InChI=1S/C20H19Cl2F3N2O/c21-17-8-5-9-18(22)15(17)10-13-27(26-11-3-4-12-26)19(28)14-6-1-2-7-16(14)20(23,24)25/h1-2,5-9H,3-4,10-13H2
BQYIHWXGRWACCL-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC=C1)C(=O)N(CCC1=C(Cl)C=CC=C1Cl)N1CCCC1
C20H19Cl2F3N2O
null
null
N-[2-(2,6-dichlorophenyl)ethyl]-N-(pyrrolidin-1-yl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C14H9ClF3N5S/c15-11-7-19-8-12(23-4-3-21-22-23)13(11)24-10-1-2-20-9(5-10)6-14(16,17)18/h1-5,7-8H,6H2
BQYMOLXWKHHMDI-UHFFFAOYSA-N
FC(F)(F)CC1=CC(SC2=C(Cl)C=NC=C2N2C=CN=N2)=CC=N1
C14H9ClF3N5S
FC(F)(F)CC1=CC(SC2=C(Cl)C=NC=C2N2C=CN=N2)=CC=N1
null
3-chloro-5-(1H-1,2,3-triazol-1-yl)-4-{[2-(2,2,2-trifluoroethyl)pyridin-4-yl]sulfanyl}pyridine
null
null
null
InChI=1S/C35H39N7O7/c1-2-3-4-8-17-36-35(46)40-29-25-30(38-19-37-29)42(20-39-25)32-28-26(27(47-32)31(43)41-18-9-12-24(41)33(44)45)48-34(49-28)23-15-13-22(14-16-23)21-10-6-5-7-11-21/h5-7,10-11,13-16,19-20,24,26-28,32,34H,2-4,8-9,12,17-18H2,1H3,(H,44,45)(H2,36,37,38,40,46)/t24-,26+,27-,28+,32+,34?/m0/s1
BQYMXAMKOGKFOK-QYBPIVKQSA-N
[H][C@@]12OC(O[C@]1([H])[C@H](O[C@H]2N1C=NC2=C(NC(=O)NCCCCCC)N=CN=C12)C(=O)N1CCC[C@H]1C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1
C35H39N7O7
[H]C12OC(OC1([H])C(OC2N1C=NC2=C(NC(=O)NCCCCCC)N=CN=C12)C(=O)N1CCCC1C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1
null
(2S)-1-[(3aS,4S,6R,6aR)-2-{[1,1'-biphenyl]-4-yl}-6-{6-[(hexylcarbamoyl)amino]-9H-purin-9-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carbonyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C16H10F6N2O4S3/c1-2-31(27,28)13-10-5-8(15(17,18)19)3-4-11(10)29-14(13)24-12(25)6-9(7-23-24)30(26)16(20,21)22/h3-7H,2H2,1H3
BQYNPFDLFQHTMR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(SC2=CC=C(C=C12)C(F)(F)F)N1N=CC(=CC1=O)[S](=O)C(F)(F)F
C16H10F6N2O4S3
null
null
2-[3-(ethanesulfonyl)-5-(trifluoromethyl)-1-benzothiophen-2-yl]-5-trifluoromethanesulfinyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C17H14F10N4O3S/c1-3-5-31-13(14(18,19)16(23,24)17(25,26)27)29-12(32)11(30-31)10-9(35(33,34)4-2)6-8(7-28-10)15(20,21)22/h6-7H,3-5H2,1-2H3
BQYYLVVRDTWUNG-UHFFFAOYSA-N
CCCN1N=C(C(=O)N=C1C(F)(F)C(F)(F)C(F)(F)F)C1=C(C=C(C=N1)C(F)(F)F)[S](=O)(=O)CC
C17H14F10N4O3S
null
null
6-[3-(ethanesulfonyl)-5-(trifluoromethyl)pyridin-2-yl]-3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-propyl-2,5-dihydro-1,2,4-triazin-5-one
null
null
null
InChI=1S/C27H36ClN3O4S/c1-3-29-15-16-30(21(2)18-29)27(32)35-20-25-12-9-23(17-22-7-5-4-6-8-22)19-31(25)36(33,34)26-13-10-24(28)11-14-26/h4-8,10-11,13-14,21,23,25H,3,9,12,15-20H2,1-2H3/t21-,23-,25+/m0/s1
BQYZCIVOUJQUAW-SSXFQGCISA-N
CCN1CCN([C@@H](C)C1)C(=O)OC[C@H]1CC[C@@H](CC2=CC=CC=C2)CN1[S](=O)(=O)C1=CC=C(Cl)C=C1
C27H36ClN3O4S
CCN1CCN(C(C)C1)C(=O)OCC1CCC(CC2=CC=CC=C2)CN1S(=O)(=O)C1=CC=C(Cl)C=C1
[(2R,5S)-5-benzyl-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
[(2R,5S)-5-benzyl-1-(4-chlorobenzenesulfonyl)piperidin-2-yl]methyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0002410","CHEMONTID:0004233","CHEMONTID:0003357","CHEMONTID:0001099","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0001157","CHEMONTID:0001162","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"us":1}
null
InChI=1S/C21H14Cl2F3N3O2/c1-12-4-14(2-3-18(12)29-11-13(9-27)10-28-29)19(30)8-20(31,21(24,25)26)15-5-16(22)7-17(23)6-15/h2-7,10-11,31H,8H2,1H3
BQZBBCPDWMUIEN-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C(=O)CC(O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)N1C=C(C=N1)C#N
C21H14Cl2F3N3O2
null
null
1-{4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylphenyl}-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C12H14O2/c1-2-6-12-8-10(13)7-9(12)4-3-5-11(12)14/h2,7H,1,3-6,8H2/t12-/m0/s1
BQZKMIARBWHOIH-LBPRGKRZSA-N
C=CC[C@]12CC(=O)C=C1CCCC2=O
C12H14O2
null
null
(7aS)-7a-(prop-2-en-1-yl)-2,4,5,6,7,7a-hexahydro-1H-indene-2,7-dione
null
null
null
InChI=1S/C18H19N3O3/c1-4-16(23)24-18-14(13-8-6-5-7-9-13)10-15(22)21(18)17-12(2)11-20(3)19-17/h5-11,18H,4H2,1-3H3
BQZKZBJREJEBGI-UHFFFAOYSA-N
CCC(=O)OC1N(C(=O)C=C1C1=CC=CC=C1)C1=NN(C)C=C1C
C18H19N3O3
null
null
1-(1,4-dimethyl-1H-pyrazol-3-yl)-5-oxo-3-phenyl-2,5-dihydro-1H-pyrrol-2-yl propanoate
null
null
null
InChI=1S/C13H17NOS/c1-4-15-12-7-5-11(6-8-12)13(16)9-10-14(2)3/h5-10H,4H2,1-3H3
BQZNBBYHYQSMFB-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C(=S)C=CN(C)C
C13H17NOS
null
null
[3-(4-ethoxyphenyl)-3-sulfanylideneprop-1-en-1-yl]dimethylamine
null
null
null
InChI=1S/C17H18N4O6S/c1-5-28(24,25)21-9-12(16(22)26-4)14-11(6-7-18-15(14)21)17(23)27-13-8-10(2)19-20(13)3/h6-9H,5H2,1-4H3
BQZODGOHMPOUBD-UHFFFAOYSA-N
CC[S](=O)(=O)N1C=C(C(=O)OC)C2=C(C=CN=C12)C(=O)OC1=CC(C)=NN1C
C17H18N4O6S
null
null
4-(1,3-dimethyl-1H-pyrazol-5-yl) 3-methyl 1-(ethanesulfonyl)-1H-pyrrolo[2,3-b]pyridine-3,4-dicarboxylate
null
null
null
InChI=1S/C38H41F5N10O2/c1-17-26(38(41,42)43)30(47-33(45)27(17)39)31-28(40)29-25-34(48-31)51(2)22-13-23(22)53(21-6-3-5-18-7-10-46-32(44)24(18)21)35(25)50-36(49-29)55-16-37-9-4-11-52(37)20-8-12-54-15-19(20)14-37/h7,10,19-23H,3-6,8-9,11-16H2,1-2H3,(H2,44,46)(H2,45,47)
BQZRZEGXTMKXCR-UHFFFAOYSA-N
CN1C2CC2N(C2CCCC3=CC=NC(N)=C23)C2=C3C1=NC(=C(F)C3=NC(OCC13CCCN1C1CCOCC1C3)=N2)C1=C(C(C)=C(F)C(N)=N1)C(F)(F)F
C38H41F5N10O2
null
null
8-{7-[6-amino-5-fluoro-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-3-({decahydropyrano[3,4-b]pyrrolizin-8a-yl}methoxy)-6-fluoro-10-methyl-2,4,8,10,14-pentaazatetracyclo[7.5.1.0⁵,¹⁵.0¹¹,¹³]pentadeca-1(15),2,4,6,8-pentaen-14-yl}-5,6,7,8-tetrahydroisoquinolin-1-amine
null
null
null
InChI=1S/C19H19N3O3/c1-25-17-16-13(7-9-20-17)8-12-21(16)10-4-11-22-18(23)14-5-2-3-6-15(14)19(22)24/h2-3,5-7,9H,4,8,10-12H2,1H3
BQZSJYKDNSLSKS-UHFFFAOYSA-N
COC1=NC=CC2=C1N(CC2)CCCN3C(=O)C4=CC=CC=C4C3=O
C19H19N3O3
COC1=NC=CC2=C1N(CC2)CCCN3C(=O)C4=CC=CC=C4C3=O
2-[3-(7-methoxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)propyl]isoindole-1,3-dione
2-(3-{7-methoxy-1H,2H,3H-pyrrolo[2,3-c]pyridin-1-yl}propyl)-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C15H22N4O5/c1-9(2)6-11-16-17-14(18(11)8-22-4)19-12(20)7-10(3)13(19)24-15(21)23-5/h7,9,13H,6,8H2,1-5H3
BQZZXZVEENSMDV-UHFFFAOYSA-N
COCN1C(CC(C)C)=NN=C1N1C(OC(=O)OC)C(C)=CC1=O
C15H22N4O5
null
null
1-[4-(methoxymethyl)-5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl methyl carbonate
null
null
null
InChI=1S/ClH.Mo.H3N.H2N.HN.O/h1H;;1H3;1H2;1H;/q;+2;;-1;;/p-1
BRACXTWUDRIGTN-UHFFFAOYSA-M
N.N[Mo](Cl)(=N)=O
ClH6MoN3O
null
null
chloro(imino)molybdenumoylamine amine
null
null
null
InChI=1S/C19H21ClN2O2/c1-3-18(24-22-12-15-8-6-7-14(2)11-15)19(23)21-13-16-9-4-5-10-17(16)20/h4-12,18H,3,13H2,1-2H3,(H,21,23)
BRAHYSKGJCWCPN-UHFFFAOYSA-N
CCC(ON=CC1=CC(C)=CC=C1)C(=O)NCC1=C(Cl)C=CC=C1
C19H21ClN2O2
CCC(C(=O)NCC1=CC=CC=C1Cl)ON=CC2=CC(=CC=C2)C
N-[(2-chlorophenyl)methyl]-2-[(3-methylphenyl)methylideneamino]oxybutanamide
N-[(2-chlorophenyl)methyl]-2-({[(3-methylphenyl)methylidene]amino}oxy)butanamide
{"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0001096","CHEMONTID:0001030","CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ep":2}
null
InChI=1S/C25H32N4O6/c1-34-27-12-3-2-7-23-26-15-20(24(31)29(23)19-6-4-5-18(28-33)10-11-19)25(32)35-22-14-21(30)16-8-9-17(22)13-16/h12,14-17,19,33H,2-11,13H2,1H3
BRAIZHVCZHKQTK-UHFFFAOYSA-N
CON=CCCCC1=NC=C(C(=O)OC2=CC(=O)C3CCC2C3)C(=O)N1C1CCCC(CC1)=NO
C25H32N4O6
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 1-[4-(hydroxyimino)cycloheptyl]-2-[4-(methoxyimino)butyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C28H31F8NS2/c1-4-10-20(16-15-19(3)5-2)39-25(37-23-13-8-6-11-21(23)27(31,32)33)17-18-38-24-14-9-7-12-22(24)26(29,30)28(34,35)36/h6-9,11-14,17-20H,4-5,10,15-16H2,1-3H3/b18-17+,37-25?
BRAUSAACWIXEHZ-VJFAJRRQSA-N
CCCC(CCC(C)CC)SC(\C=C\SC1=C(C=CC=C1)C(F)(F)C(F)(F)F)=NC1=C(C=CC=C1)C(F)(F)F
C28H31F8NS2
null
null
(2E)-1-[(7-methylnonan-4-yl)sulfanyl]-3-{[2-(1,1,2,2,2-pentafluoroethyl)phenyl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C17H18ClNO2S/c1-11-9-12-10-19(8-7-15(12)22-11)16(17(20)21-2)13-5-3-4-6-14(13)18/h3-6,9,16H,7-8,10H2,1-2H3/t16-/m1/s1
BRAWSKJPUOPQIK-MRXNPFEDSA-N
COC(=O)[C@H](N1CCC2=C(C1)C=C(C)S2)C1=C(Cl)C=CC=C1
C17H18ClNO2S
null
null
methyl (2R)-2-(2-chlorophenyl)-2-{2-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate
null
null
null
InChI=1S/C26H22ClF3N2O3/c1-14(33)35-25-5-3-4-24(34)26(25)23(32-2)12-17(18-11-16(28)7-9-21(18)29)19(13-31)15-6-8-22(30)20(27)10-15/h6-11,17,19H,3-5,12H2,1-2H3
BRBBFQQQZDJQCV-UHFFFAOYSA-N
CN=C(CC(C(C#N)C1=CC(Cl)=C(F)C=C1)C1=C(F)C=CC(F)=C1)C1=C(CCCC1=O)OC(C)=O
C26H22ClF3N2O3
null
null
2-[4-(3-chloro-4-fluorophenyl)-4-cyano-3-(2,5-difluorophenyl)-1-(methylimino)butyl]-3-oxocyclohex-1-en-1-yl acetate
null
null
null
InChI=1S/C15H21F3N4O/c1-2-14(8-22-10-19-9-20-22)12(11-6-4-3-5-7-11)21-23-13(14)15(16,17)18/h9-11,13H,2-8H2,1H3
BRBBZAPUGLPPPE-UHFFFAOYSA-N
CCC1(CN2C=NC=N2)C(ON=C1C1CCCCC1)C(F)(F)F
C15H21F3N4O
null
null
1-{[3-cyclohexyl-4-ethyl-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-4-yl]methyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C22H28NO3.C5H5.Fe/c1-25-21-14-18-11-13-23(16-19(18)15-22(21)26-2)12-7-3-4-10-20(24)17-8-5-6-9-17;1-2-4-5-3-1;/h5-6,8-9,14-15H,3-4,7,10-13,16H2,1-2H3;1-5H;/q2*-1;+2
BRBCYJZOSQQGPF-UHFFFAOYSA-N
[Fe++]123456789[CH]%10=[CH]1[C-]2([CH]3=[CH]4%10)C(CCCCCN1CCC2=CC(OC)=C(OC)C=C2C1)=O.[CH-]51[CH]6=[CH]7[CH]8=[CH]91 |c:1,7,28,36,40,t:20,24,(3.43,7.38,;.08,12.65,;3.43,14.83,;6.85,12.65,;4.7,11.41,;2.22,11.41,;8.07,13.36,;8.07,14.77,;9.3,15.48,;9.3,16.89,;10.52,17.6,;10.52,19.01,;11.74,19.72,;11.74,21.26,;13.06,22.03,;...
C27H33FeNO3
[Fe++]123456789[CH]%10=[CH]1[C-]2([CH]3=[CH]4%10)C(CCCCCN1CCC2=CC(OC)=C(OC)C=C2C1)=O.[CH-]51[CH]6=[CH]7[CH]8=[CH]91
null
6-[6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)hexanoyl]-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C21H19N5O6/c1-12-6-4-8-15(10-12)22-17-19(24(27)28)14(3)20(25(29)30)18(21(17)26(31)32)23-16-9-5-7-13(2)11-16/h4-11,22-23H,1-3H3
BRBGPMOIFKUAPD-UHFFFAOYSA-N
CC1=CC=CC(NC2=C(C(NC3=CC(C)=CC=C3)=C(C(C)=C2[N](=O)=O)[N](=O)=O)[N](=O)=O)=C1
C21H19N5O6
CC1=CC=CC(NC2=C(C(NC3=CC(C)=CC=C3)=C(C(C)=C2N(=O)=O)N(=O)=O)N(=O)=O)=C1
null
5-methyl-N1,N3-bis(3-methylphenyl)-2,4,6-trinitrobenzene-1,3-diamine
null
null
null
InChI=1S/C32H46N2O4/c35-24-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-26-20-18-21-27-28(26)25-34(32(27)38)29-22-23-30(36)33-31(29)37/h18,20-21,29,35H,1-15,17,22-25H2,(H,33,36,37)
BRBJRXRJNLIVCB-UHFFFAOYSA-N
OCCCCCCCCCCCCCCCCCC#CC1=C2CN(C3CCC(=O)NC3=O)C(=O)C2=CC=C1
C32H46N2O4
null
null
3-[4-(19-hydroxynonadec-1-yn-1-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C42H50N4O9/c1-28(47)43-25-24-42(22-6-7-23-42)41(54)44-34(40(52)53)26-30-10-15-32(16-11-30)45-36(19-14-29-8-4-3-5-9-29)46(37(48)20-21-38(49)50)35(39(45)51)27-31-12-17-33(55-2)18-13-31/h3-5,8-13,15-18,34-36H,6-7,14,19-27H2,1-2H3,(H,43,47)(H,44,54)(H,49,50)(H,52,53)/t34-,35+,36?/m0/s1
BRBLVOYXFJQIBG-XZAMRLFESA-N
COC1=CC=C(C[C@H]2N(C(CCC3=CC=CC=C3)N(C2=O)C2=CC=C(C[C@H](NC(=O)C3(CCNC(C)=O)CCCC3)C(O)=O)C=C2)C(=O)CCC(O)=O)C=C1
C42H50N4O9
null
null
4-[(5R)-3-{4-[(2S)-2-carboxy-2-{[1-(2-acetamidoethyl)cyclopentyl]formamido}ethyl]phenyl}-5-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)imidazolidin-1-yl]-4-oxobutanoic acid
null
null
null
InChI=1S/C21H14ClF5N6O3/c1-32-20(34)33(31-30-32)16-4-2-3-13(19(23)24)15(16)10-35-18-7-11(9-28-29-18)14-8-12(22)5-6-17(14)36-21(25,26)27/h2-9,19H,10H2,1H3
BRBRQPNIFZWNMB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(=CN=N2)C2=C(OC(F)(F)F)C=CC(Cl)=C2)C(=CC=C1)C(F)F
C21H14ClF5N6O3
CN1N=NN(C1=O)C1=C(COC2=CC(=CN=N2)C2=C(OC(F)(F)F)C=CC(Cl)=C2)C(=CC=C1)C(F)F
null
1-{2-[({5-[5-chloro-2-(trifluoromethoxy)phenyl]pyridazin-3-yl}oxy)methyl]-3-(difluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H25ClN2O2/c1-3-24-22(26)21(25-27-4-2)14-19-13-18(11-12-20(19)23)17-9-7-16(8-10-17)15-5-6-15/h7-13,15H,3-6,14H2,1-2H3,(H,24,26)/b25-21+
BRBSQTQFADDKKF-NJNXFGOHSA-N
CCNC(=O)C(\CC1=C(Cl)C=CC(=C1)C1=CC=C(C=C1)C1CC1)=N\OCC
C22H25ClN2O2
null
null
(2E)-3-{4-chloro-4'-cyclopropyl-[1,1'-biphenyl]-3-yl}-2-(ethoxyimino)-N-ethylpropanamide
null
null
null
InChI=1S/C11H8Cl2N4O/c12-9-8-10(16-11(13)15-9)17(6-14-8)3-1-7-2-4-18-5-7/h2,4-6H,1,3H2
BRBZRBJBFMQIPD-UHFFFAOYSA-N
ClC1=NC(Cl)=C2N=CN(CCC3=COC=C3)C2=N1
C11H8Cl2N4O
ClC1=NC(Cl)=C2N=CN(CCC3=COC=C3)C2=N1
null
2,6-dichloro-9-[2-(furan-3-yl)ethyl]-9H-purine
null
null
null
InChI=1S/C19H31NO2/c1-8-9-10-11-16-14-15(18(2,3)4)12-13-20(16)17(21)22-19(5,6)7/h8,12-14,16H,1,9-11H2,2-7H3
BRCFLGCELDJKPJ-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C=CC(=CC1CCCC=C)C(C)(C)C
C19H31NO2
CC(C)(C)OC(=O)N1C=CC(=CC1CCCC=C)C(C)(C)C
null
tert-butyl 4-tert-butyl-2-(pent-4-en-1-yl)-1,2-dihydropyridine-1-carboxylate
null
null
null
InChI=1S/C20H21N2P.CO.Cl.Ru.H/c1-3-10-19(11-4-1)23(20-12-5-2-6-13-20)16-15-21-17-18-9-7-8-14-22-18;1-2;;;/h1-14,21H,15-17H2;;;;/q;;-1;+1;
BRCGQPSYGFEYEZ-UHFFFAOYSA-N
[H-][Ru++]12([Cl-])(C#[O])[NH](CC[P]1(C1=CC=CC=C1)C1=CC=CC=C1)CC1=CC=CC=[N]21 |c:12,14,19,21,27,t:10,17,25,29,(6.41,8.03,;6.41,10.87,;5.26,8.28,;3.96,9.45,;2.54,9.45,;6.41,12.72,;9.61,12.72,;9.61,10.87,;8.01,9.94,;8.26,8.55,;6.93,7.78,;6.93,6.24,;8.26,5.48,;9.59,6.25,;9.59,7.78,;4.19,2.3,;4.18,.77,;5.52,,;6.84,.77,;6.8...
C21H22ClN2OPRu
null
null
null
null
null
null
InChI=1S/C25H27N9O4/c26-22-19-7-6-18(14-20(19)38-30-22)34-24(27-23(28-34)16-4-3-10-32(37)15-16)25(36)29-31-12-8-17(9-13-31)33-11-2-1-5-21(33)35/h3-4,6-7,10,14-15,17H,1-2,5,8-9,11-13H2,(H2,26,30)(H,29,36)
BRCHFAUCXLAQAH-UHFFFAOYSA-N
NC1=NOC2=CC(=CC=C12)N1N=C(N=C1C(=O)NN1CCC(CC1)N1CCCCC1=O)C1=C[N](=O)=CC=C1
C25H27N9O4
null
null
1-(3-amino-1,2-benzoxazol-6-yl)-3-(1-oxo-1λ⁵-pyridin-3-yl)-N-{2-oxo-[1,4'-bipiperidin]-1'-yl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C23H27FN8O2/c1-12(2)17-9-20(31-30-17)28-21-15-4-3-5-16(15)27-23(29-21)32-11-14(33)8-18(32)22(34)26-13-6-7-19(24)25-10-13/h6-7,9-10,12,14,18,33H,3-5,8,11H2,1-2H3,(H,26,34)(H2,27,28,29,30,31)/t14-,18-/m0/s1
BRCHXBSYVICLJE-KSSFIOAISA-N
CC(C)C1=CC(=NN1)NC2=NC(=NC3=C2CCC3)N4C[C@H](C[C@H]4C(=O)NC5=CN=C(C=C5)F)O
C23H27FN8O2
CC(C)C1=CC(=NN1)NC2=NC(=NC3=C2CCC3)N4CC(CC4C(=O)NC5=CN=C(C=C5)F)O
(2S,4S)-N-(6-fluoro-3-pyridinyl)-4-hydroxy-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
(2S,4S)-N-(6-fluoropyridin-3-yl)-4-hydroxy-1-(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002256","CHEMONTID:0003282","CHEMONTID:0003901","CHEMONTID:0004532","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:000415...
{"us":3}
null
InChI=1S/C25H23FN6O2S/c1-30-22-4-2-3-5-23(22)35-16-24(30)32(19-8-6-17(26)7-9-19)20-12-10-18(11-13-20)31-15-21(14-28-29-27)34-25(31)33/h2-13,21,24H,14-16H2,1H3
BRCIMNWCQLRZIS-UHFFFAOYSA-N
CN1C(CSC2=CC=CC=C12)N(C1=CC=C(F)C=C1)C1=CC=C(C=C1)N1CC(CN=[N+]=[N-])OC1=O
C25H23FN6O2S
null
null
5-(azidomethyl)-3-{4-[(4-fluorophenyl)(4-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)amino]phenyl}-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C25H18Cl3F3N6O4/c1-3-18(40-23(38)20-14(26)4-5-17(28)34-20)41-24(39)35-22-19(12-6-11(2)7-12)16(9-32)36-37(22)21-15(27)8-13(10-33-21)25(29,30)31/h4-5,8,10,12,18H,2-3,6-7H2,1H3,(H,35,39)
BRCMUYVKAWADPQ-UHFFFAOYSA-N
CCC(OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)OC(=O)C1=C(Cl)C=CC(Cl)=N1
C25H18Cl3F3N6O4
null
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl}carbamoyl)oxy]propyl 3,6-dichloropyridine-2-carboxylate
null
null
null
InChI=1S/C24H17N3O/c1-17-8-7-13-23(26-17)19-14-22(21-12-6-5-9-18(21)15-25)24(28)27(16-19)20-10-3-2-4-11-20/h2-14,16H,1H3
BRCNPMJCWOUFRG-UHFFFAOYSA-N
CC1=NC(=CC=C1)C2=CN(C(=O)C(=C2)C3=CC=CC=C3C#N)C4=CC=CC=C4
C24H17N3O
CC1=NC(=CC=C1)C2=CN(C(=O)C(=C2)C3=CC=CC=C3C#N)C4=CC=CC=C4
2-[5-(6-methyl-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
2-{6-methyl-6'-oxo-1'-phenyl-1',6'-dihydro-[2,3'-bipyridin]-5'-yl}benzonitrile
{"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0001530","CHEMONTID:0001160","CHEMONTID:0004152","CHEMONTID:0000367","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000326","intermediateNodes":[...
{"ca":5,"cn":2,"ep":17,"il":2,"in":3,"jp":16,"no":4,"tw":3,"us":17,"wo":16}
null