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chemical-structure

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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/C13H18N2O/c1-2-12-9(8-16)3-4-13(14-12)15-6-10-5-11(10)7-15/h3-4,10-11,16H,2,5-8H2,1H3
BVRCYNDZFMKMQV-UHFFFAOYSA-N
CCC1=C(C=CC(=N1)N2CC3CC3C2)CO
C13H18N2O
CCC1=C(C=CC(=N1)N2CC3CC3C2)CO
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridin-3-yl]methanol
(6-{3-azabicyclo[3.1.0]hexan-3-yl}-2-ethylpyridin-3-yl)methanol
null
null
null
InChI=1S/C14H18O4/c1-14(2,3)18-13(17)11-7-4-10(5-8-11)6-9-12(15)16/h4-5,7-8H,6,9H2,1-3H3,(H,15,16)
BVRFVGOIELRZBU-UHFFFAOYSA-N
CC(C)(C)OC(=O)C1=CC=C(CCC(O)=O)C=C1
C14H18O4
CC(C)(C)OC(=O)C1=CC=C(C=C1)CCC(=O)O
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
3-{4-[(tert-butoxy)carbonyl]phenyl}propanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0000321","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["3-phenylpropanoic-acid","Benzoate ester","Benzoic acid or derivatives","Benzoyl","Monocyclic ben...
{"no":1,"jp":3,"wo":3,"cn":2,"ep":7,"ca":3,"us":10}
null
InChI=1S/C21H20Cl2O2S2/c1-4-11-9-14(22)13(16-5-6-17(23)27-16)10-12(11)18-19(24)15-7-8-21(2,25-15)20(18)26-3/h5-6,9-10,15H,4,7-8H2,1-3H3
BVRKPJWSHGYRSE-UHFFFAOYSA-N
CCC1=C(C=C(C2=CC=C(Cl)S2)C(Cl)=C1)C1=C(SC)C2(C)CCC(O2)C1=O
C21H20Cl2O2S2
null
null
3-[4-chloro-5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-methyl-4-(methylsulfanyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C24H16Cl2FN3O2/c25-20-8-4-7-17(24(20)27)18(10-23(31)32-14-15-5-2-1-3-6-15)19(11-28)16-9-21(26)22(12-29)30-13-16/h1-9,13,18-19H,10,14H2/t18-,19-/m1/s1
BVRMQQLKADDKDA-PVIFGLDDSA-N
FC1=C(C=CC=C1Cl)[C@@H](CC(=O)OCC1=CC=CC=C1)[C@H](C#N)C1=CN=C(C#N)C(Cl)=C1
C24H16Cl2FN3O2
null
null
benzyl (3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-6-cyanopyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C23H13F7N4O2/c24-16-12-13(7-8-18(16)34-19(9-11-32-34)36-23(28,29)30)14-4-1-2-6-17(14)33-21(35)20-15(22(25,26)27)5-3-10-31-20/h1-12H,(H,33,35)
BVROSQRJHBXXLS-UHFFFAOYSA-N
FC1=C(C=CC(=C1)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC=C1)N1N=CC=C1OC(F)(F)F
C23H13F7N4O2
FC1=C(C=CC(=C1)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC=C1)N1N=CC=C1OC(F)(F)F
null
N-{3'-fluoro-4'-[5-(trifluoromethoxy)-1H-pyrazol-1-yl]-[1,1'-biphenyl]-2-yl}-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C21H21F3N3S.C21H19N3O4.Cl.Ru/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;1-2-16(18-12-14(4-6-22-18)20-25-8-9-26-20)24-17(3-1)19-13-15(5-7-23-19)21-27-10-11-28-21;;/h7-14H,2-6H2,1H3;1-7,12-13,20-21H,8-11H2;;/q-1;;-1;+2
BVRQTNZGNBSSFZ-UHFFFAOYSA-N
CCCCCCC1=CC=C(S1)C=CC1=CC=[N]2C(=C1)C1=[N]([N-]C(=C1)C(F)(F)F)[Ru++]212([Cl-])[N]3=CC=C(C=C3C3=CC=CC(C4=CC(=CC=[N]14)C1OCCO1)=[N]23)C1OCCO1
C42H40ClF3N6O4RuS
null
null
null
null
null
null
InChI=1S/C18H11FIN5O/c19-13-9-21-18(22-10-13)26-17-7-6-14(20)8-16(17)25-11-15(23-24-25)12-4-2-1-3-5-12/h1-11H
BVRRAHHFJLHMAD-UHFFFAOYSA-N
FC1=CN=C(OC2=C(C=C(I)C=C2)N2C=C(N=N2)C2=CC=CC=C2)N=C1
C18H11FIN5O
null
null
5-fluoro-2-[4-iodo-2-(4-phenyl-1H-1,2,3-triazol-1-yl)phenoxy]pyrimidine
null
null
null
InChI=1S/C24H24ClNO4/c1-4-14-29-21-12-6-18(16-22(21)28-3)7-13-24(27)26-17-23(30-15-5-2)19-8-10-20(25)11-9-19/h1-2,6,8-12,16,23H,7,13-15,17H2,3H3,(H,26,27)
BVRUBMCYVASPMJ-UHFFFAOYSA-N
COC1=C(OCC#C)C=CC(CCC(=O)NCC(OCC#C)C2=CC=C(Cl)C=C2)=C1
C24H24ClNO4
null
null
N-[2-(4-chlorophenyl)-2-(prop-2-yn-1-yloxy)ethyl]-3-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]propanamide
null
null
null
InChI=1S/C49H32N4O/c1-49(2)38-17-9-6-14-31(38)35-27-37-36-26-29(20-22-42(36)52(44(37)28-39(35)49)30-12-4-3-5-13-30)40-24-25-50-48(51-40)53-41-18-10-7-16-34(41)46-43(53)23-21-33-32-15-8-11-19-45(32)54-47(33)46/h3-28H,1-2H3
BVRVYSLRZMPJQR-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC3=C(C=C12)N(C1=CC=C(C=C31)C1=NC(=NC=C1)N1C2=CC=CC=C2C2=C1C=CC1=C2OC2=CC=CC=C12)C1=CC=CC=C1
C49H32N4O
CC1(C2=CC=CC=C2C3=C1C=C4C(=C3)C5=C(N4C6=CC=CC=C6)C=CC(=C5)C7=NC(=NC=C7)N8C9=C(C1=CC=CC=C18)C1=C(C=C9)C2=CC=CC=C2O1)C
5-[4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)pyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole
9-(4-{7,7-dimethyl-5-phenyl-5H,7H-indeno[2,1-b]carbazol-2-yl}pyrimidin-2-yl)-20-oxa-9-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
{"alternativeParents":["CHEMONTID:0000020","CHEMONTID:0000210","CHEMONTID:0002334","CHEMONTID:0002497","CHEMONTID:0000075","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000015","...
{"wo":1}
null
InChI=1S/C20H23ClN2OS/c1-3-22(4-2)13-7-10-20(24)23-16-8-5-6-9-18(16)25-19-12-11-15(21)14-17(19)23/h5-6,8-9,11-12,14H,3-4,7,10,13H2,1-2H3
BVRWIJLLKORPHL-UHFFFAOYSA-N
CCN(CC)CCCC(=O)N1C2=CC=CC=C2SC2=CC=C(Cl)C=C12
C20H23ClN2OS
CCN(CC)CCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
1-(2-chlorophenothiazin-10-yl)-4-(diethylamino)butan-1-one
1-(2-chloro-10H-phenothiazin-10-yl)-4-(diethylamino)butan-1-one
{"alternativeParents":["CHEMONTID:0003864","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0001349","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000310","intermediateNodes":[...
null
null
InChI=1S/C30H23FN6O3S.ClH/c31-21-7-8-22(26(38)15-21)25-16-23(24(17-32)28(35-25)36-30(40)27-6-2-13-41-27)19-4-1-5-20(14-19)29(39)34-9-3-11-37-12-10-33-18-37;/h1-2,4-8,10,12-16,18,38H,3,9,11H2,(H,34,39)(H,35,36,40);1H
BVRZCMWORDCDNI-UHFFFAOYSA-N
C1=CC(=CC(=C1)C(=O)NCCCN2C=CN=C2)C3=CC(=NC(=C3C#N)NC(=O)C4=CC=CS4)C5=C(C=C(C=C5)F)O.Cl
C30H24ClFN6O3S
C1=CC(=CC(=C1)C(=O)NCCCN2C=CN=C2)C3=CC(=NC(=C3C#N)NC(=O)C4=CC=CS4)C5=C(C=C(C=C5)F)O.Cl
N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]pyridin-2-yl]thiophene-2-carboxamide;hydrochloride
N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-(3-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}phenyl)pyridin-2-yl]thiophene-2-carboxamide hydrochloride
null
{"ep":1,"us":1}
null
InChI=1S/C25H24N12OS/c26-25-32-31-24(39-25)15-2-1-3-19(12-15)37-22(30-33-34-37)23(38)29-16-4-9-20(28-13-16)35-11-10-27-21(35)14-36(17-5-6-17)18-7-8-18/h1-4,9-13,17-18H,5-8,14H2,(H2,26,32)(H,29,38)
BVSBDPNMRXKQGJ-UHFFFAOYSA-N
NC1=NN=C(S1)C1=CC=CC(=C1)N1N=NN=C1C(=O)NC1=CC=C(N=C1)N1C=CN=C1CN(C1CC1)C1CC1
C25H24N12OS
null
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-(6-{2-[(dicyclopropylamino)methyl]-1H-imidazol-1-yl}pyridin-3-yl)-1H-1,2,3,4-tetrazole-5-carboxamide
null
null
null
InChI=1S/C13H21N5O3S/c1-13-7-10(9-5-4-6-11(9)21-13)18(12(16-13)15-8-14)22(19,20)17(2)3/h9-11H,4-7H2,1-3H3,(H,15,16)
BVSFZSXYYSWVMD-UHFFFAOYSA-N
[H]C12CCCC1([H])C1([H])CC(C)(N\C(=N/C#N)N1[S](=O)(=O)N(C)C)O2
C13H21N5O3S
null
null
(10E)-10-(cyanoimino)-N,N,8-trimethyl-7-oxa-9,11-diazatricyclo[6.3.1.0²,⁶]dodecane-11-sulfonamide
null
null
null
InChI=1S/C12H13ClF4N2O2S/c1-3-4-10-7-9(18-19(10)2)8-11(13,14)22(20,21)6-5-12(15,16)17/h1,7H,4-6,8H2,2H3
BVSGQHFZJXVXDD-UHFFFAOYSA-N
CN1N=C(CC(F)(Cl)[S](=O)(=O)CCC(F)(F)F)C=C1CC#C
C12H13ClF4N2O2S
null
null
3-[2-chloro-2-fluoro-2-(3,3,3-trifluoropropanesulfonyl)ethyl]-1-methyl-5-(prop-2-yn-1-yl)-1H-pyrazole
null
null
null
InChI=1S/C19H23FN2O/c1-22(2)11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(21)12-14(18)13-23-19/h4-9,12H,3,10-11,13,21H2,1-2H3/t19-/m0/s1
BVSMMUHIUOQJRY-IBGZPJMESA-N
CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)N)C3=CC=C(C=C3)F
C19H23FN2O
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)N)C3=CC=C(C=C3)F
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-amine
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-amine
{"alternativeParents":["CHEMONTID:0004191","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0001031","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000014","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":2}
null
InChI=1S/C21H21Br2N3O4/c1-12-5-7-16(26(28)21(27)29-4)15(9-12)11-30-17-8-6-14(10-13(17)2)19-18(22)20(23)25(3)24-19/h5-10,28H,11H2,1-4H3
BVSOQGPCQHRQCX-UHFFFAOYSA-N
COC(=O)N(O)C1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C(Br)=C2Br)C=C(C)C=C1
C21H21Br2N3O4
null
null
methyl N-(2-{[4-(4,5-dibromo-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-4-methylphenyl)-N-hydroxycarbamate
null
null
null
InChI=1S/C46H31BrN2/c47-39-27-37(43-31-48(45-21-10-8-19-42(43)45)41-18-11-17-35(29-41)33-14-5-2-6-15-33)26-38(28-39)46-30-36-16-7-9-20-44(36)49(46)40-24-22-34(23-25-40)32-12-3-1-4-13-32/h1-31H
BVSPENJFWZHVJU-UHFFFAOYSA-N
BrC1=CC(=CC(=C1)C1=CN(C2=CC=CC=C12)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC2=CC=CC=C2N1C1=CC=C(C=C1)C1=CC=CC=C1
C46H31BrN2
null
null
1-{[1,1'-biphenyl]-3-yl}-3-[3-(1-{[1,1'-biphenyl]-4-yl}-1H-indol-2-yl)-5-bromophenyl]-1H-indole
null
null
null
InChI=1S/C10H9IO4/c11-10-9(12-5-6-13-10)14-7-3-1-2-4-8(7)15-10/h1-4,9H,5-6H2
BVSPVDWIWWTAOK-UHFFFAOYSA-N
IC12OCCOC1OC1=CC=CC=C1O2
C10H9IO4
null
null
3-iodo-2,4,7,9-tetraoxatricyclo[8.4.0.0³,⁸]tetradeca-1(14),10,12-triene
null
null
null
InChI=1S/C83H118N22O23S2/c1-43(2)30-54-75(120)103-70(45(4)108)82(127)98-57(33-48-35-88-51-17-9-8-16-50(48)51)74(119)100-59(77(122)94-53(18-10-11-27-84)83(128)105-29-13-20-62(105)80(125)93-52(25-26-63(86)110)71(116)91-37-66(113)89-36-64(87)111)41-129-130-42-60(78(123)95-55(31-46-14-6-5-7-15-46)72(117)92-39-68(115)104-28...
BVSRNDWFQUROBN-YHQTWHFZSA-N
[H][C@@]12CCCN1C(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)CNC(=O)CN)[C@@H](C)O
C83H118N22O23S2
null
null
(2S)-2-{[(2S)-1-[(2S)-2-{[(3S,6S,9S,12R,17R,20S,28aS)-17-[(2S)-2-[(2S)-2-[(2S,3R)-2-[2-(2-aminoacetamido)acetamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-20-benzyl-6-[(1R)-1-hydroxyethyl]-9-[(1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10,18,21,24-heptaoxo-hexacosahydropyrrolo[2,...
null
null
null
InChI=1S/C9H19O5P/c1-5-12-9(10)8(4)15(11,13-6-2)14-7-3/h8H,5-7H2,1-4H3/i9+1
BVSRWCMAJISCTD-QBZHADDCSA-N
CCO[13C](=O)C(C)P(=O)(OCC)OCC
C9H19O5P
CCOC(=O)C(C)P(=O)(OCC)OCC
ethyl 2-diethoxyphosphoryl(113C)propanoate
ethyl 2-(diethoxyphosphoryl)(1-¹³C)propanoate
{"alternativeParents":["CHEMONTID:0001169","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000400","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004482","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMO...
null
null
InChI=1S/C13H18O3/c1-2-12(13(14)15)8-9-16-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,14,15)
BVSWDFLQJRKBPK-UHFFFAOYSA-N
CCC(CCOCC1=CC=CC=C1)C(=O)O
C13H18O3
CCC(CCOCC1=CC=CC=C1)C(=O)O
2-ethyl-4-phenylmethoxybutanoic acid
4-(benzyloxy)-2-ethylbutanoic acid
null
null
null
InChI=1S/C23H24F3N7O2S/c1-3-9-32(10-4-2)36(34,35)20-13-18(31-12-8-27-16-31)15-29-22(20)19-6-5-17(14-28-19)33-11-7-21(30-33)23(24,25)26/h5-8,11-16H,3-4,9-10H2,1-2H3
BVSZATVDFGNEMU-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=CC(=C1)N1C=CN=C1)C1=CC=C(C=N1)N1C=CC(=N1)C(F)(F)F
C23H24F3N7O2S
CCCN(CCC)S(=O)(=O)C1=C(N=CC(=C1)N1C=CN=C1)C1=CC=C(C=N1)N1C=CC(=N1)C(F)(F)F
null
5-(1H-imidazol-1-yl)-N,N-dipropyl-5'-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-[2,2'-bipyridine]-3-sulfonamide
null
null
null
InChI=1S/C19H20F2N4O2/c1-13(2)27-24-18(19(20,21)25-12-22-11-23-25)15-7-4-14(5-8-15)6-9-16-10-17(16)26-3/h4-5,7-8,11-13,16-17H,10H2,1-3H3
BVTBJJPPEFHOLW-UHFFFAOYSA-N
COC1CC1C#CC1=CC=C(C=C1)C(=NOC(C)C)C(F)(F)N1C=NC=N1
C19H20F2N4O2
null
null
(2,2-difluoro-1-{4-[2-(2-methoxycyclopropyl)ethynyl]phenyl}-2-(1H-1,2,4-triazol-1-yl)ethylidene)(propan-2-yloxy)amine
null
null
null
InChI=1S/C19H28N4/c1-4-5-6-7-8-12-15-23-17(3)19(16(2)22-23)21-20-18-13-10-9-11-14-18/h9-11,13-14H,4-8,12,15H2,1-3H3/b21-20+
BVTDGCWXAFSCQP-QZQOTICOSA-N
CCCCCCCCN1N=C(C)C(\N=N\C2=CC=CC=C2)=C1C
C19H28N4
null
null
3,5-dimethyl-1-octyl-4-[(E)-2-phenyldiazen-1-yl]-1H-pyrazole
null
null
null
InChI=1S/C27H22N2O2/c28-29-27(25(30)17-15-21-11-5-9-19-7-1-3-13-23(19)21)26(31)18-16-22-12-6-10-20-8-2-4-14-24(20)22/h1-14H,15-18H2
BVTMHVOTRKKTMO-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC=C2CCC(=O)C(=[N+]=[N-])C(=O)CCC3=CC=CC4=CC=CC=C43
C27H22N2O2
C1=CC=C2C(=C1)C=CC=C2CCC(=O)C(=[N+]=[N-])C(=O)CCC3=CC=CC4=CC=CC=C43
4-diazo-1,7-dinaphthalen-1-ylheptane-3,5-dione
4-diazo-1,7-bis(naphthalen-1-yl)heptane-3,5-dione
{"alternativeParents":["CHEMONTID:0003674","CHEMONTID:0003889","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0000118","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"de":1,"ep":2,"us":1}
null
InChI=1S/C22H19F6N7O2S/c1-12(2)14-5-4-6-16(35-20(36)33(3)31-32-35)15(14)11-37-18-7-8-34(30-18)17-9-13(38-22(26,27)28)10-29-19(17)21(23,24)25/h4-10,12H,11H2,1-3H3
BVTNIBXZGSBFAY-UHFFFAOYSA-N
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(N=CC(SC(F)(F)F)=C1)C(F)(F)F
C22H19F6N7O2S
null
null
1-methyl-4-[3-(propan-2-yl)-2-[({1-[2-(trifluoromethyl)-5-[(trifluoromethyl)sulfanyl]pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H14BrF4N5O4S/c1-29-19(31)30(28-27-29)13-4-3-5-14(34-20(23,24)25)11(13)9-33-15-7-6-10(8-12(15)22)18-26-17(32-2)16(21)35-18/h3-8H,9H2,1-2H3
BVUBWIDKYNLWOV-UHFFFAOYSA-N
COC1=C(Br)SC(=N1)C1=CC(F)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1
C20H14BrF4N5O4S
COC1=C(Br)SC(=N1)C1=CC(F)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1
null
1-(2-{[4-(5-bromo-4-methoxy-1,3-thiazol-2-yl)-2-fluorophenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H22ClN3O3/c1-12(2)11-25-15-7-5-6-14(8-15)20-23-19(24-27-20)18-16(21)9-22-10-17(18)26-13(3)4/h5-10,12-13H,11H2,1-4H3
BVUFIKZOTIJQHV-UHFFFAOYSA-N
CC(C)COC1=CC=CC(=C1)C1=NC(=NO1)C1=C(Cl)C=NC=C1OC(C)C
C20H22ClN3O3
null
null
3-chloro-4-{5-[3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazol-3-yl}-5-(propan-2-yloxy)pyridine
null
null
null
InChI=1S/C20H12F3N3O/c21-15-9-5-13(6-10-15)14-7-11-16(12-8-14)25-26-20(22,23)19-24-17-3-1-2-4-18(17)27-19/h1-12H/b26-25+
BVUMZYUKTVJLNS-OCEACIFDSA-N
FC1=CC=C(C=C1)C1=CC=C(C=C1)\N=N\C(F)(F)C1=NC2=CC=CC=C2O1
C20H12F3N3O
null
null
2-{difluoro[(E)-2-{4'-fluoro-[1,1'-biphenyl]-4-yl}diazen-1-yl]methyl}-1,3-benzoxazole
null
null
null
InChI=1S/C17H11F4IN2O2/c18-14-5-10(8-24-16(14)19)12(6-15(25)26-17(20)21)13(7-23)9-2-1-3-11(22)4-9/h1-5,8,12-13,17H,6H2/t12-,13+/m0/s1
BVUNGXOFNIKSMU-QWAQRTLVSA-N
FC(F)OC(=O)C[C@H]([C@H](C#N)C1=CC(I)=CC=C1)C1=CN=C(F)C(F)=C1
C17H11F4IN2O2
null
null
difluoromethyl (3R,4S)-4-cyano-3-(5,6-difluoropyridin-3-yl)-4-(3-iodophenyl)butanoate
null
null
null
InChI=1S/C16H26IN5O2Si/c1-16(2,3)25(4,5)23-7-11-10(17)6-12(24-11)22-9-21-13-14(18)19-8-20-15(13)22/h8-12H,6-7H2,1-5H3,(H2,18,19,20)/t10-,11-,12-/m1/s1
BVUNZMZWJUCNIV-IJLUTSLNSA-N
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](C[C@H]1I)N1C=NC2=C(N)N=CN=C12
C16H26IN5O2Si
CC(C)(C)[Si](C)(C)OCC1OC(CC1I)N1C=NC2=C(N)N=CN=C12
null
9-[(2R,4R,5R)-5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-iodooxolan-2-yl]-9H-purin-6-amine
null
null
null
InChI=1S/C14H20NO2.F2NO4S2/c1-4-14(16)17-11-10-15(2,3)12-13-8-6-5-7-9-13;1-8(4,5)3-9(2,6)7/h4-9H,1,10-12H2,2-3H3;/q+1;-1
BVUPJEPMNIJAEE-UHFFFAOYSA-N
F[S](=O)(=O)[N-][S](F)(=O)=O.C[N+](C)(CCOC(=O)C=C)CC1=CC=CC=C1
C14H20F2N2O6S2
null
null
benzyldimethyl[2-(prop-2-enoyloxy)ethyl]azanium; bis(fluorosulfonyl)azanide
null
null
null
InChI=1S/C54H39F2N3/c1-36-10-8-14-45(32-36)57(42-26-20-40(55)21-27-42)47-30-31-50-51(34-47)59(44-24-18-39(19-25-44)38-12-4-3-5-13-38)53-35-52(48-16-6-7-17-49(48)54(50)53)58(43-28-22-41(56)23-29-43)46-15-9-11-37(2)33-46/h3-35H,1-2H3
BVUQWVJLRCVECK-UHFFFAOYSA-N
CC1=CC=CC(=C1)N(C1=CC=C(F)C=C1)C1=CC=C2C(=C1)N(C1=C2C2=CC=CC=C2C(=C1)N(C1=CC=C(F)C=C1)C1=CC(C)=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C54H39F2N3
null
null
7-{[1,1'-biphenyl]-4-yl}-N5,N9-bis(4-fluorophenyl)-N5,N9-bis(3-methylphenyl)-7H-benzo[c]carbazole-5,9-diamine
null
null
null
InChI=1S/C20H25NO4S/c1-5-25-19(22)17-13-11-16(12-14-17)18(15-9-7-6-8-10-15)21-26(23,24)20(2,3)4/h6-14,18,21H,5H2,1-4H3/t18-/m0/s1
BVUTWCHUZDBYRU-SFHVURJKSA-N
CCOC(=O)C1=CC=C(C=C1)[C@@H](N[S](=O)(=O)C(C)(C)C)C1=CC=CC=C1
C20H25NO4S
null
null
ethyl 4-[(S)-(2-methylpropane-2-sulfonamido)(phenyl)methyl]benzoate
null
null
null
InChI=1S/C14H10ClFN6O3/c1-21-10(7-18-13(21)15)12-11(2-8(3-16)4-17-12)25-14-19-5-9(6-20-14)22(23)24/h2,4-7H,3H2,1H3
BVUULVNKAMVBEV-UHFFFAOYSA-N
CN1C(Cl)=NC=C1C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=C(CF)C=N1
C14H10ClFN6O3
null
null
2-{[2-(2-chloro-1-methyl-1H-imidazol-5-yl)-5-(fluoromethyl)pyridin-3-yl]oxy}-5-nitropyrimidine
null
null
null
InChI=1S/C10H6F10S/c11-7(12,9(15,16)17)6(8(13,14)10(18,19)20)4-1-2-5(3-4)21-6/h1-2,4-5H,3H2
BVUUWQFBODZXRR-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C1(SC2CC1C=C2)C(F)(F)C(F)(F)F
C10H6F10S
null
null
3,3-bis(1,1,2,2,2-pentafluoroethyl)-2-thiabicyclo[2.2.1]hept-5-ene
null
null
null
InChI=1S/C27H22O3/c1-2-29-27(21-9-4-3-5-10-21)18-25(20-12-15-22(28)16-13-20)30-26-23-11-7-6-8-19(23)14-17-24(26)27/h3-18,28H,2H2,1H3
BVUXRYQPOFPPNX-UHFFFAOYSA-N
CCOC1(C=C(OC2=C3C=CC=CC3=CC=C12)C1=CC=C(O)C=C1)C1=CC=CC=C1
C27H22O3
null
null
4-{4-ethoxy-4-phenyl-4H-benzo[h]chromen-2-yl}phenol
null
null
null
InChI=1S/C22H19NO5/c1-2-22(15-9-10-16-22)27-21(26)23(19(24)17-11-5-3-6-12-17)28-20(25)18-13-7-4-8-14-18/h1,3-8,11-14H,9-10,15-16H2
BVUZFGVGTHHMCT-UHFFFAOYSA-N
O=C(OC1(CCCC1)C#C)N(OC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1
C22H19NO5
null
null
N-{[(1-ethynylcyclopentyl)oxy]carbonyl}-1-phenylformamido benzoate
null
null
null
InChI=1S/C24H25N3OS/c1-15-7-3-4-8-18(15)22-19-9-5-6-12-28-24(19)27-23(26-22)21-14-17(29-2)13-20(25-21)16-10-11-16/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3
BVVIUBXPOHYXKY-UHFFFAOYSA-N
CSC1=CC(=NC(=C1)C1=NC(=C2CCCCOC2=N1)C1=C(C)C=CC=C1)C1CC1
C24H25N3OS
null
null
2-cyclopropyl-6-[4-(2-methylphenyl)-5H,6H,7H,8H-oxepino[2,3-d]pyrimidin-2-yl]-4-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C21H21ClF3N5O3/c22-15-10-14(33-21(23,24)25)5-6-17(15)30-9-1-2-13(11-30)27-19(32)16-7-8-26-20(28-16)29-18(31)12-3-4-12/h5-8,10,12-13H,1-4,9,11H2,(H,27,32)(H,26,28,29,31)/t13-/m1/s1
BVVKRKNXYGHHGT-CYBMUJFWSA-N
C1C[C@H](CN(C1)C2=C(C=C(C=C2)OC(F)(F)F)Cl)NC(=O)C3=NC(=NC=C3)NC(=O)C4CC4
C21H21ClF3N5O3
C1CC(CN(C1)C2=C(C=C(C=C2)OC(F)(F)F)Cl)NC(=O)C3=NC(=NC=C3)NC(=O)C4CC4
N-[(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide
N-[(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-2-cyclopropaneamidopyrimidine-4-carboxamide
null
null
null
InChI=1S/C21H28O3S/c1-12-7-13(2)20(14(3)8-12)21-18(22)10-16(11-19(21)23)9-15(4)25(24)17-5-6-17/h7-8,15-17,21H,5-6,9-11H2,1-4H3
BVVMFCFWDGYUAJ-UHFFFAOYSA-N
CC(CC1CC(=O)C(C(=O)C1)C1=C(C)C=C(C)C=C1C)[S](=O)C1CC1
C21H28O3S
null
null
5-[2-(cyclopropanesulfinyl)propyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
null
null
null
InChI=1S/C13H11NS.C6H3N3O6/c1-9-6-7-11-13(8-9)15-12-5-3-2-4-10(12)14-11;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2-8,14H,1H3;1-3H
BVVMXSGKXIXUSY-UHFFFAOYSA-N
CC1=CC=C2NC3=CC=CC=C3SC2=C1.O=[N](=O)C1=CC(=CC(=C1)[N](=O)=O)[N](=O)=O
C19H14N4O6S
null
null
1,3,5-trinitrobenzene; 3-methyl-10H-phenothiazine
null
null
null
InChI=1S/C55H45N/c1-35(38-13-4-2-5-14-38)53-48-19-9-8-17-45(48)46-28-27-44(34-50(46)53)56(43-25-23-40(24-26-43)39-15-6-3-7-16-39)52-22-12-20-49-47-18-10-11-21-51(47)55(54(49)52)41-30-36-29-37(32-41)33-42(55)31-36/h2-28,34,36-37,41-42H,29-33H2,1H3
BVVOHRUCUUGQKW-UHFFFAOYSA-N
CC(=C1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=C2C(=CC=C1)C1=CC=CC=C1C21C2CC3CC(C2)CC1C3)C1=CC=CC=C1
C55H45N
null
null
N-{[1,1'-biphenyl]-4-yl}-N-[9-(1-phenylethylidene)-9H-fluoren-2-yl]spiro[adamantane-2,9'-fluoren]-1'-amine
null
null
null
InChI=1S/C10H8ClF3N2O2S/c11-5-19-2-1-6-3-7(17-4-6)8-15-9(18-16-8)10(12,13)14/h3-4H,1-2,5H2
BVVQJEJDFBVWEU-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC(CCSCCl)=CO1
C10H8ClF3N2O2S
null
null
3-(4-{2-[(chloromethyl)sulfanyl]ethyl}furan-2-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C17H11F9N4O2/c1-6(8-5-31-11-7(8)3-2-4-9(11)32-17(24,25)26)28-14-29-12(16(21,22)23)10(13(27)30-14)15(18,19)20/h2-6H,1H3,(H3,27,28,29,30)
BVVQVIUCSAPDOS-UHFFFAOYSA-N
CC(NC1=NC(N)=C(C(=N1)C(F)(F)F)C(F)(F)F)C1=COC2=C(OC(F)(F)F)C=CC=C12
C17H11F9N4O2
null
null
N2-{1-[7-(trifluoromethoxy)-1-benzofuran-3-yl]ethyl}-5,6-bis(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C31H31NO4/c1-34-25-18-15-22(16-19-25)27(29-20-17-23-9-6-7-14-28(23)32-29)21-31(30(33)35-2,36-26-12-8-13-26)24-10-4-3-5-11-24/h3-7,9-11,14-20,26-27H,8,12-13,21H2,1-2H3
BVVSIWHOJPBRJQ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(CC(C2=CC=CC=C2)(C(=O)OC)OC3CCC3)C4=NC5=CC=CC=C5C=C4
C31H31NO4
COC1=CC=C(C=C1)C(CC(C2=CC=CC=C2)(C(=O)OC)OC3CCC3)C4=NC5=CC=CC=C5C=C4
methyl 2-cyclobutyloxy-4-(4-methoxyphenyl)-2-phenyl-4-quinolin-2-ylbutanoate
methyl 2-cyclobutoxy-4-(4-methoxyphenyl)-2-phenyl-4-(quinolin-2-yl)butanoate
null
null
null
InChI=1S/C18H17Br2F3N6O2/c1-9(24-17(30)12-8-28(2)25-14(12)18(21,22)23)6-10-4-5-11(7-13(10)31-3)29-26-15(19)16(20)27-29/h4-5,7-9H,6H2,1-3H3,(H,24,30)
BVVVOJZORYDATE-UHFFFAOYSA-N
COC1=C(CC(C)NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CC(=C1)N1N=C(Br)C(Br)=N1
C18H17Br2F3N6O2
null
null
N-{1-[4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)-2-methoxyphenyl]propan-2-yl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C12H18O2/c1-2-3-4-5-7-10-11(13)8-6-9-12(10)14/h2-3,13H,4-9H2,1H3/b3-2+
BVVWSMLNPQXEGB-NSCUHMNNSA-N
C\C=C\CCCC1=C(O)CCCC1=O
C12H18O2
null
null
2-[(4E)-hex-4-en-1-yl]-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C19H20F2N8OS2/c1-11-6-5-7-15(29-19(30)28(3)26-27-29)13(11)10-32-18(16(20)21)25-24-17(31-4)14-9-8-12(2)22-23-14/h5-9,16H,10H2,1-4H3
BVVWYFNTRKONIK-UHFFFAOYSA-N
CSC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C1=CC=C(C)N=N1
C19H20F2N8OS2
null
null
1-(2-{[(2,2-difluoro-1-{2-[(6-methylpyridazin-3-yl)(methylsulfanyl)methylidene]hydrazin-1-ylidene}ethyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H18ClN3O/c1-18(2,3)15-5-4-12(9-16(15)19)8-13-6-7-20-10-14(13)17-22-21-11-23-17/h4-7,9-11H,8H2,1-3H3
BVVXSKJCTUIFQZ-UHFFFAOYSA-N
CC(C)(C)C1=C(Cl)C=C(CC2=CC=NC=C2C2=NN=CO2)C=C1
C18H18ClN3O
null
null
4-[(4-tert-butyl-3-chlorophenyl)methyl]-3-(1,3,4-oxadiazol-2-yl)pyridine
null
null
null
InChI=1S/C35H29F2N5O4/c36-26-12-8-24(9-13-26)35(25-10-14-27(37)15-11-25)32(44)41(33(38)39-35)21-22-4-3-5-23(20-22)31(43)40-18-16-28(17-19-40)42-29-6-1-2-7-30(29)46-34(42)45/h1-15,20,28H,16-19,21H2,(H2,38,39)
BVVZLQNNHSCFCS-UHFFFAOYSA-N
C1CN(CCC1N2C3=CC=CC=C3OC2=O)C(=O)C4=CC=CC(=C4)CN5C(=O)C(N=C5N)(C6=CC=C(C=C6)F)C7=CC=C(C=C7)F
C35H29F2N5O4
C1CN(CCC1N2C3=CC=CC=C3OC2=O)C(=O)C4=CC=CC(=C4)CN5C(=O)C(N=C5N)(C6=CC=C(C=C6)F)C7=CC=C(C=C7)F
3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1,3-benzoxazol-2-one
3-[1-(3-{[2-amino-4,4-bis(4-fluorophenyl)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]methyl}benzoyl)piperidin-4-yl]-2,3-dihydro-1,3-benzoxazol-2-one
null
null
null
InChI=1S/C21H19BrO2/c1-2-24-20(23)19-18(14-8-10-17(22)11-9-14)15-12-21(19,13-15)16-6-4-3-5-7-16/h3-11,15H,2,12-13H2,1H3
BVWFCTJCUQQXOO-UHFFFAOYSA-N
CCOC(=O)C1=C(C2CC1(C2)C1=CC=CC=C1)C1=CC=C(Br)C=C1
C21H19BrO2
CCOC(=O)C1=C(C2CC1(C2)C1=CC=CC=C1)C1=CC=C(Br)C=C1
null
ethyl 3-(4-bromophenyl)-1-phenylbicyclo[2.1.1]hex-2-ene-2-carboxylate
null
null
null
InChI=1S/C30H26N2O3S3/c1-2-31-25-17-21-9-3-5-11-23(21)19-27(25)36-29(31)13-7-14-30-32(15-8-16-38(33,34)35)26-18-22-10-4-6-12-24(22)20-28(26)37-30/h3-7,9-14,17-20H,2,8,15-16H2,1H3
BVWHVAIURMBCAV-UHFFFAOYSA-N
CCN1C(SC2=CC3=CC=CC=C3C=C12)=CC=CC1=[N+](CCC[S]([O-])(=O)=O)C2=CC3=CC=CC=C3C=C2S1
C30H26N2O3S3
null
null
2-(3-{3-ethyl-2H,3H-naphtho[2,3-d][1,3]thiazol-2-ylidene}prop-1-en-1-yl)-3-(3-sulfonatopropyl)naphtho[2,3-d][1,3]thiazol-3-ium
null
null
null
InChI=1S/C21H19F7N8O4S/c1-4-41(38,39)15-13(32-18-31-12(5-6-34(15)18)35-9-30-17(23)33-35)11-7-29-19(36(10(2)3)14(11)37)40-8-20(24,25)16(22)21(26,27)28/h5-7,9-10,16H,4,8H2,1-3H3
BVWIVSKWHOXRGM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)N1C=NC(F)=N1)C1=CN=C(OCC(F)(F)C(F)C(F)(F)F)N(C(C)C)C1=O
C21H19F7N8O4S
null
null
5-[3-(ethanesulfonyl)-7-(3-fluoro-1H-1,2,4-triazol-1-yl)imidazo[1,2-a]pyrimidin-2-yl]-2-(2,2,3,4,4,4-hexafluorobutoxy)-3-(propan-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H41BO2/c1-20(2,3)17-13-18(21(4,5)6)15-19(14-17)22(7,8)16-25-26-23(9,10)24(11,12)27-25/h13-15H,16H2,1-12H3
BVWPUXVKMXINNI-UHFFFAOYSA-N
CC(C)(C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)CB1OC(C)(C)C(C)(C)O1
C24H41BO2
null
null
2-[2-(3,5-di-tert-butylphenyl)-2-methylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C49H44N6O/c1-4-17-46-50-36(3)45(33-38-19-16-18-35(2)32-38)48(51-46)56-34-37-28-30-39(31-29-37)43-26-14-15-27-44(43)47-52-54-55(53-47)49(40-20-8-5-9-21-40,41-22-10-6-11-23-41)42-24-12-7-13-25-42/h5-16,18-32H,4,17,33-34H2,1-3H3
BVWQHNRTTYKXRT-UHFFFAOYSA-N
CCCC1=NC(C)=C(CC2=CC(C)=CC=C2)C(OCC2=CC=C(C=C2)C2=C(C=CC=C2)C2=NN(N=N2)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=N1
C49H44N6O
CCCC1=NC(C)=C(CC2=CC(C)=CC=C2)C(OCC2=CC=C(C=C2)C2=C(C=CC=C2)C2=NN(N=N2)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=N1
null
4-methyl-5-[(3-methylphenyl)methyl]-2-propyl-6-({2'-[2-(triphenylmethyl)-2H-1,2,3,4-tetrazol-5-yl]-[1,1'-biphenyl]-4-yl}methoxy)pyrimidine
null
null
null
InChI=1S/C28H36N4O3S/c1-31-20-29-27-13-10-23(16-28(27)31)22-8-11-25(12-9-22)35-19-24-18-32(17-21-6-4-3-5-7-21)15-14-26(24)30-36(2,33)34/h3-8,10,13,16,20,24-26,30H,9,11-12,14-15,17-19H2,1-2H3/t24-,25?,26-/m0/s1
BVWULWDVARGKBH-OLHWJZIGSA-N
CN1C=NC2=CC=C(C=C12)C1=CCC(CC1)OC[C@@H]1CN(CC2=CC=CC=C2)CC[C@@H]1N[S](C)(=O)=O
C28H36N4O3S
CN1C=NC2=CC=C(C=C12)C1=CCC(CC1)OCC1CN(CC2=CC=CC=C2)CCC1NS(C)(=O)=O
null
N-[(3R,4S)-1-benzyl-3-({[4-(1-methyl-1H-1,3-benzodiazol-6-yl)cyclohex-3-en-1-yl]oxy}methyl)piperidin-4-yl]methanesulfonamide
null
null
null
InChI=1S/C45H68N12O17/c1-20(2)15-30(45(73)74)56-43(71)29(19-33(49)60)54-42(70)28(18-32(48)59)53-41(69)27(17-31(47)58)52-39(67)25(12-14-35(63)64)51-37(65)22(5)50-40(68)26(16-23-9-7-6-8-10-23)55-44(72)36(21(3)4)57-38(66)24(46)11-13-34(61)62/h6-10,20-22,24-30,36H,11-19,46H2,1-5H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,68)(H,...
BVWWHHNEJGBHIZ-INEAOIOCSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(O)=O
C45H68N12O17
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylbutanamido]-3-phenylpropanamido]propanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C22H28FNO3/c1-14(15-7-8-17(18(23)11-15)22(2,3)4)20-16(12-24-13-19(20)25-5)21-26-9-6-10-27-21/h7-8,11-14,21H,6,9-10H2,1-5H3
BVWWWTNIDQSMNP-UHFFFAOYSA-N
COC1=C(C(C)C2=CC(F)=C(C=C2)C(C)(C)C)C(=CN=C1)C1OCCCO1
C22H28FNO3
null
null
4-[1-(4-tert-butyl-3-fluorophenyl)ethyl]-3-(1,3-dioxan-2-yl)-5-methoxypyridine
null
null
null
InChI=1S/2C6H7N5O2.Cu.4H3N/c2*1-10-4-3(7-9-8-4)5(12)11(2)6(10)13;;;;;/h2*1-2H3,(H,7,9,12);;4*1H3/q;;+2;;;;/p-2
BVWYGIJYPUDIFV-UHFFFAOYSA-L
CN1C2=C([N-]N=[N]2[Cu++]([NH3])([NH3])([NH3])([NH3])[N]2=N[N-]C3=C2N(C)C(=O)N(C)C3=O)C(=O)N(C)C1=O
C12H24CuN14O4
null
null
null
null
null
null
InChI=1S/C45H41N/c1-28-16-22-41-39(24-28)45(37-14-10-8-12-35(37)36-13-9-11-15-38(36)45)40-25-29(2)17-23-42(40)46(41)43-30(3)26-33(27-31(43)4)32-18-20-34(21-19-32)44(5,6)7/h8-27H,1-7H3
BVWZQZDWSCSWFK-UHFFFAOYSA-N
CC1=CC=C2N(C3=CC=C(C)C=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=C(C)C=C(C=C1C)C1=CC=C(C=C1)C(C)(C)C
C45H41N
null
null
10-{4'-tert-butyl-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-2,7-dimethyl-10H-spiro[acridine-9,9'-fluorene]
null
null
null
InChI=1S/C24H23F3N2O4S/c1-4-29-23(33-14-19(30)15-9-7-6-8-10-15)17(13-28-29)20(31)16-11-12-18(24(25,26)27)22(34-3)21(16)32-5-2/h6-13H,4-5,14H2,1-3H3
BVXCDFVFZZNCGU-UHFFFAOYSA-N
CCOC1=C(C=CC(=C1SC)C(F)(F)F)C(=O)C1=C(OCC(=O)C2=CC=CC=C2)N(CC)N=C1
C24H23F3N2O4S
null
null
2-({4-[2-ethoxy-3-(methylsulfanyl)-4-(trifluoromethyl)benzoyl]-1-ethyl-1H-pyrazol-5-yl}oxy)-1-phenylethan-1-one
null
null
null
InChI=1S/C17H6F9N5OS/c18-15(19,20)9-4-28-14(29-5-9)32-13-11(16(21,22)23)2-1-8(3-27)12(13)31-7-10(6-30-31)33-17(24,25)26/h1-2,4-7H
BVXCELIHJYHQRC-UHFFFAOYSA-N
FC(F)(F)SC1=CN(N=C1)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C(=CC=C1C#N)C(F)(F)F
C17H6F9N5OS
null
null
4-(trifluoromethyl)-3-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-2-{4-[(trifluoromethyl)sulfanyl]-1H-pyrazol-1-yl}benzonitrile
null
null
null
InChI=1S/C7H10Cl2/c1-2-3-4-5-7(9)6-8/h2-3,5H,4,6H2,1H3
BVXFBRLQNUALEU-UHFFFAOYSA-N
CC=CCC=C(Cl)CCl
C7H10Cl2
null
null
1,2-dichlorohepta-2,5-diene
null
null
null
InChI=1S/C25H26N4O4/c1-4-17-10-5-6-11-18(17)24-26-16-19(23(32)22-20(30)12-9-13-21(22)31)25(33)29(24)15-8-7-14-27-28(2)3/h1,5-6,10-11,14,16,30H,7-9,12-13,15H2,2-3H3
BVXJDQDMZITPGU-UHFFFAOYSA-N
CN(C)N=CCCCN1C(=O)C(=CN=C1C1=C(C=CC=C1)C#C)C(=O)C1=C(O)CCCC1=O
C25H26N4O4
null
null
3-[4-(2,2-dimethylhydrazin-1-ylidene)butyl]-2-(2-ethynylphenyl)-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H40N4O/c1-25-16-18-27(19-17-25)14-5-11-24-21-22-7-9-23(10-8-22)28-20-6-15-26-12-3-2-4-13-26/h7-10,24H,2-6,11-21H2,1H3
BVXMUZRGVHKNDQ-UHFFFAOYSA-N
CN1CCN(CCCNCC2=CC=C(OCCCN3CCCCC3)C=C2)CC1
C23H40N4O
CN1CCN(CCCNCC2=CC=C(OCCCN3CCCCC3)C=C2)CC1
3-(4-methylpiperazin-1-yl)-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
[3-(4-methylpiperazin-1-yl)propyl]({4-[3-(piperidin-1-yl)propoxy]phenyl}methyl)amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002673","CHEMONTID:0003358","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Phenoxy compound","Benzylamine","Phe...
{"us":1}
null
InChI=1S/C18H17ClO2S/c1-10-7-11(2)14(8-13(10)16-5-4-6-22-16)17-15(20)9-21-12(3)18(17)19/h4-8,12H,9H2,1-3H3
BVXSNRTVJBVBSL-UHFFFAOYSA-N
CC1OCC(=O)C(=C1Cl)C1=CC(C2=CC=CS2)=C(C)C=C1C
C18H17ClO2S
null
null
5-chloro-4-[2,4-dimethyl-5-(thiophen-2-yl)phenyl]-6-methyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C25H30N2O5/c1-16(7-3-6-10-20(28)29)31-24-22-21(17-11-13-19(30-2)14-12-17)23(18-8-4-5-9-18)32-25(22)27-15-26-24/h11-16,18H,3-10H2,1-2H3,(H,28,29)/t16-/m1/s1
BVXVDGBIVLPQKQ-MRXNPFEDSA-N
C[C@H](CCCCC(=O)O)OC1=NC=NC2=C1C(=C(O2)C3CCCC3)C4=CC=C(C=C4)OC
C25H30N2O5
CC(CCCCC(=O)O)OC1=NC=NC2=C1C(=C(O2)C3CCCC3)C4=CC=C(C=C4)OC
(6R)-6-[6-cyclopentyl-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
(6R)-6-{[6-cyclopentyl-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxy}heptanoic acid
null
{"jp":1,"ca":1}
null
InChI=1S/C24H23ClIN5O3/c1-6-19-22(26)34-23(27-19)16-10-14(4)21(11-18(16)25)33-12-17-15(13(2)3)8-7-9-20(17)31-24(32)30(5)28-29-31/h7-11H,2,6,12H2,1,3-5H3
BVXXBJOQXJRNPR-UHFFFAOYSA-N
CCC1=C(I)OC(=N1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1Cl
C24H23ClIN5O3
null
null
1-(2-{[5-chloro-4-(4-ethyl-5-iodo-1,3-oxazol-2-yl)-2-methylphenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H43NO3/c1-21(2)12-10-13-22(3)14-11-15-23(4)18-19-26-24(5)28(32)30(34-6)27(29(26)33)31-20-25-16-8-7-9-17-25/h7-9,12,14,16-18,24,26,29,31,33H,10-11,13,15,19-20H2,1-6H3/b22-14+,23-18+/t24-,26-,29-/m0/s1
BVXZQXPUKPPEFR-YZAUJIAMSA-N
C[C@H]1[C@@H]([C@@H](C(=C(C1=O)OC)NCC2=CC=CC=C2)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
C30H43NO3
CC1C(C(C(=C(C1=O)OC)NCC2=CC=CC=C2)O)CC=C(C)CCC=C(C)CCC=C(C)C
(4S,5S,6S)-3-(benzylamino)-4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
(4S,5S,6S)-3-(benzylamino)-4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohex-2-en-1-one
null
null
null
InChI=1S/C25H19FN4O5S/c26-25-23(30(32)33)12-18(16-29-25)22(15-28)21(20-9-5-4-6-17(20)14-27)13-24(31)35-10-11-36(34)19-7-2-1-3-8-19/h1-9,12,16,21-22H,10-11,13H2/t21-,22+,36?/m1/s1
BVYBUYBRXIWZJZ-MVZMFNKUSA-N
FC1=NC=C(C=C1[N](=O)=O)[C@H](C#N)[C@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)C1=C(C=CC=C1)C#N
C25H19FN4O5S
null
null
2-(benzenesulfinyl)ethyl (3S,4R)-4-cyano-3-(2-cyanophenyl)-4-(6-fluoro-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C27H25FN6O4S/c1-15(35)30-16-2-5-21-24(10-16)39-27(31-21)29-14-32-6-8-33(9-7-32)23-12-22-18(11-20(23)28)25(36)19(26(37)38)13-34(22)17-3-4-17/h2,5,10-14,17H,3-4,6-9H2,1H3,(H,30,35)(H,37,38)
BVYCQOZHXGENDG-UHFFFAOYSA-N
CC(=O)NC1=CC=C2N=C(SC2=C1)N=CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O
C27H25FN6O4S
CC(=O)NC1=CC=C2N=C(SC2=C1)N=CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O
null
1-cyclopropyl-7-(4-{[(6-acetamido-1,3-benzothiazol-2-yl)imino]methyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
null
null
null
InChI=1S/C19H13ClF3N3O4/c1-29-15(27)9-26-8-12(18(28)10-3-2-4-24-7-10)17(25-26)11-5-13(21)16(20)14(6-11)30-19(22)23/h2-8,19H,9H2,1H3
BVYGVSYZAQWHNH-UHFFFAOYSA-N
COC(=O)CN1C=C(C(=O)C2=CN=CC=C2)C(=N1)C1=CC(OC(F)F)=C(Cl)C(F)=C1
C19H13ClF3N3O4
null
null
methyl 2-{3-[4-chloro-3-(difluoromethoxy)-5-fluorophenyl]-4-(pyridine-3-carbonyl)-1H-pyrazol-1-yl}acetate
null
null
null
InChI=1S/C26H31N/c1-18-14-22(16-23(15-18)26(2,3)4)25-24-17-21(19-8-6-5-7-9-19)11-10-20(24)12-13-27-25/h10-17,19H,5-9H2,1-4H3
BVYINUUBZJEEQW-UHFFFAOYSA-N
CC1=CC(=CC(=C1)C(C)(C)C)C1=NC=CC2=C1C=C(C=C2)C1CCCCC1
C26H31N
CC1=CC(=CC(=C1)C(C)(C)C)C1=NC=CC2=C1C=C(C=C2)C1CCCCC1
null
1-(3-tert-butyl-5-methylphenyl)-7-cyclohexylisoquinoline
null
null
null
InChI=1S/C24H23ClF4N4O4S/c1-12(2)30-21(35)22(38-4)31-15-7-5-6-8-17(15)37-18-10-16(14(26)9-13(18)25)33-20(34)11-19(24(27,28)29)32(3)23(33)36/h5-12,22,31H,1-4H3,(H,30,35)
BVYJQXWGZMAZEI-UHFFFAOYSA-N
CSC(NC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC=C1)C(=O)NC(C)C
C24H23ClF4N4O4S
null
null
2-[(2-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}phenyl)amino]-2-(methylsulfanyl)-N-(propan-2-yl)acetamide
null
null
null
InChI=1S/C29H25N5O/c30-26(35)21-9-4-8-20(18-21)24-14-15-25-28(32-24)34(27(33-25)19-6-2-1-3-7-19)23-12-10-22(11-13-23)29(31)16-5-17-29/h1-4,6-15,18H,5,16-17,31H2,(H2,30,35)
BVYMVXKJYKHHDL-UHFFFAOYSA-N
NC(=O)C1=CC=CC(=C1)C1=CC=C2N=C(N(C2=N1)C1=CC=C(C=C1)C1(N)CCC1)C1=CC=CC=C1
C29H25N5O
NC(=O)C1=CC=CC(=C1)C1=CC=C2N=C(N(C2=N1)C1=CC=C(C=C1)C1(N)CCC1)C1=CC=CC=C1
3-[3-[4-(1-aminocyclobutyl)phenyl]-2-phenylimidazo[4,5-b]pyridin-5-yl]benzamide
3-{3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-3H-imidazo[4,5-b]pyridin-5-yl}benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002327","CHEMONTID:0000328","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:000...
{"us":2}
null
InChI=1S/C24H27F4N5O5S/c1-12(2)7-18(21(35)31-15(22(36)37)5-4-6-29)39-17-9-16(14(25)8-13(17)11-30)33-20(34)10-19(24(26,27)28)32(3)23(33)38/h8-10,12,15,18H,4-7,29H2,1-3H3,(H,31,35)(H,36,37)/t15-,18?/m0/s1
BVYNCYOQSAJCTN-BUSXIPJBSA-N
CC(C)CC(SC1=C(C=C(F)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F)C#N)C(=O)N[C@@H](CCCN)C(O)=O
C24H27F4N5O5S
null
null
(2S)-5-amino-2-[2-({2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-4-methylpentanamido]pentanoic acid
null
null
null
InChI=1S/C28H25N5O3S/c1-18-17-19(2)31-28(30-18)33-37(35,36)23-13-11-22(12-14-23)32-25(20-7-4-3-5-8-20)24-15-10-21-9-6-16-29-26(21)27(24)34/h3-17,25,32,34H,1-2H3,(H,30,31,33)
BVYQGFPGSPGAAJ-UHFFFAOYSA-N
CC1=CC(C)=NC(N[S](=O)(=O)C2=CC=C(NC(C3=CC=CC=C3)C3=C(O)C4=C(C=CC=N4)C=C3)C=C2)=N1
C28H25N5O3S
null
null
N-(4,6-dimethylpyrimidin-2-yl)-4-{[(8-hydroxyquinolin-7-yl)(phenyl)methyl]amino}benzene-1-sulfonamide
null
null
null
InChI=1S/C25H29ClFN7O/c1-33-23(30-31-32-33)20-7-6-19(15-21(20)26)28-24(35)29-25(9-10-25)11-13-34-12-8-17(16-34)14-18-4-2-3-5-22(18)27/h2-7,15,17H,8-14,16H2,1H3,(H2,28,29,35)
BVYQNBAZMGZSPN-UHFFFAOYSA-N
CN1N=NN=C1C1=C(Cl)C=C(NC(=O)NC2(CCN3CCC(CC4=C(F)C=CC=C4)C3)CC2)C=C1
C25H29ClFN7O
null
null
1-[3-chloro-4-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[1-(2-{3-[(2-fluorophenyl)methyl]pyrrolidin-1-yl}ethyl)cyclopropyl]urea
null
null
null
InChI=1S/C22H14/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-10H,11-12H2
BVYRWLTYVGGCAH-UHFFFAOYSA-N
C1C2=C3C4=C(CC5=CC=CC(=C53)C=C2)C=CC6=C4C1=CC=C6
C22H14
C1C2=C3C4=C(CC5=CC=CC(=C53)C=C2)C=CC6=C4C1=CC=C6
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
hexacyclo[11.7.1.1⁴,²⁰.0²,¹¹.0³,⁸.0¹⁷,²¹]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
{"alternativeParents":["CHEMONTID:0000018","CHEMONTID:0004477","CHEMONTID:0004149","CHEMONTID:0004475"],"directParent":"CHEMONTID:0000025","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Phenanthrene","Anthracene","Aromatic hydrocarbon","Pol...
null
null
InChI=1S/C20H18F2N2O/c1-13-5-2-3-7-15(13)17-11-14-6-4-8-16-19(14)24(17)10-9-23(20(16)25)12-18(21)22/h2-8,11,18H,9-10,12H2,1H3
BVYSDICTRRGVFR-UHFFFAOYSA-N
CC1=C(C=CC=C1)C1=CC2=CC=CC3=C2N1CCN(CC(F)F)C3=O
C20H18F2N2O
null
null
10-(2,2-difluoroethyl)-2-(2-methylphenyl)-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C17H16N4O4S/c1-11-16(17(22)21(20-11)12-6-4-3-5-7-12)19-18-14-10-13(26(23)24)8-9-15(14)25-2/h3-10,16H,1-2H3,(H,23,24)
BVYVUBICIQJTAM-UHFFFAOYSA-N
COC1=C(C=C(C=C1)[S](O)=O)N=NC1C(C)=NN(C1=O)C1=CC=CC=C1
C17H16N4O4S
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)S(=O)O)OC)C3=CC=CC=C3
4-methoxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfinic acid
4-methoxy-3-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]benzene-1-sulfinic acid
{"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000205","CHEMONTID:0001269","CHEMONTID:0000410","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C31H33Cl2N5O2/c1-19(2)18-40-28-9-4-6-20(3)29(28)38-30(21-10-12-22(13-11-21)35-31(34)39)24-17-37(15-14-27(24)36-38)16-23-25(32)7-5-8-26(23)33/h4-13,19H,14-18H2,1-3H3,(H3,34,35,39)
BVYWJUMORJSZDC-UHFFFAOYSA-N
CC1=C(C(=CC=C1)OCC(C)C)N2C(=C3CN(CCC3=N2)CC4=C(C=CC=C4Cl)Cl)C5=CC=C(C=C5)NC(=O)N
C31H33Cl2N5O2
CC1=C(C(=CC=C1)OCC(C)C)N2C(=C3CN(CCC3=N2)CC4=C(C=CC=C4Cl)Cl)C5=CC=C(C=C5)NC(=O)N
[4-[5-[(2,6-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
(4-{5-[(2,6-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)urea
null
null
null
InChI=1S/C21H27N7Se/c1-12-6-20(28-27-12)26-19-8-14(21-22-13(2)11-29-21)7-18(25-19)24-17-9-15-4-3-5-16(10-17)23-15/h6-8,11,15-17,23H,3-5,9-10H2,1-2H3,(H3,24,25,26,27,28)/t15-,16+,17-
BVYXTECMSNWLOP-BJWYYQGGSA-N
[H][C@]12CCC[C@]([H])(C[C@H](C1)NC1=CC(=CC(NC3=NNC(C)=C3)=N1)C1=NC(C)=C[Se]1)N2
C21H27N7Se
null
null
4-(4-methyl-1,3-selenazol-2-yl)-N2-(5-methyl-1H-pyrazol-3-yl)-N6-[(1R,3s,5S)-9-azabicyclo[3.3.1]nonan-3-yl]pyridine-2,6-diamine
null
null
null
InChI=1S/C37H41N3O6/c1-22-20-36(2,18-16-30(22)46-35(43)27(38)19-24-21-39-28-12-8-7-11-26(24)28)17-15-23-13-14-29-31(32(23)41)37(44,25-9-5-4-6-10-25)33(45-3)34(42)40-29/h4-15,17,21-22,27,30,33,39,41,44H,16,18-20,38H2,1-3H3,(H,40,42)/b17-15+/t22-,27-,30+,33+,36+,37-/m0/s1
BVYZENDLDCESMW-LHFWRBIOSA-N
CO[C@@H]1C(=O)NC2=CC=C(\C=C\[C@]3(C)CC[C@@H](OC(=O)[C@@H](N)CC4=CNC5=CC=CC=C45)[C@@H](C)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1
C37H41N3O6
null
null
(1R,2S,4R)-4-[(E)-2-[(3S,4S)-4,5-dihydroxy-3-methoxy-2-oxo-4-phenyl-1,2,3,4-tetrahydroquinolin-6-yl]ethenyl]-2,4-dimethylcyclohexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
null
null
null
InChI=1S/C39H41N5OP.ClH/c40-38-42-37(43-39(44-38)41-28-27-31-15-5-1-6-16-31)32-23-25-33(26-24-32)45-29-13-14-30-46(34-17-7-2-8-18-34,35-19-9-3-10-20-35)36-21-11-4-12-22-36;/h1-12,15-26,37H,13-14,27-30H2,(H4,40,41,42,43,44);1H/q+1;/p-1
BVZADDVMDPWONY-UHFFFAOYSA-M
C1=CC=C(C=C1)CCN=C2NC(N=C(N2)N)C3=CC=C(C=C3)OCCCC[P+](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.[Cl-]
C39H41ClN5OP
C1=CC=C(C=C1)CCN=C2NC(N=C(N2)N)C3=CC=C(C=C3)OCCCC[P+](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.[Cl-]
4-[4-[4-amino-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-2-yl]phenoxy]butyl-triphenylphosphanium;chloride
[4-(4-{4-amino-6-[(2-phenylethyl)amino]-1,2-dihydro-1,3,5-triazin-2-yl}phenoxy)butyl]triphenylphosphanium chloride
null
null
null
InChI=1S/C10H14ClN3O/c1-14-4-2-8(3-5-14)15-9-6-12-10(11)13-7-9/h6-8H,2-5H2,1H3
BVZBDAUMHWIPCS-UHFFFAOYSA-N
CN1CCC(CC1)OC1=CN=C(Cl)N=C1
C10H14ClN3O
CN1CCC(CC1)OC2=CN=C(N=C2)Cl
2-chloro-5-(1-methylpiperidin-4-yl)oxypyrimidine
2-chloro-5-[(1-methylpiperidin-4-yl)oxy]pyrimidine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004531","CHEMONTID:0000195","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Alkyl aryl ether","2-halopyrimidine","Halopyrimidine","Aryl chloride","Aryl halide","Piperidine"...
{"tw":2,"sg":1,"jp":1,"cn":1,"ep":2,"ca":2,"us":4}
null
InChI=1S/C20H19ClN8O/c21-13-2-1-3-15(10-13)27-17-16-18(28-29-19(16)26-11-25-17)23-8-9-24-20(30)12-4-6-14(22)7-5-12/h1-7,10-11H,8-9,22H2,(H,24,30)(H3,23,25,26,27,28,29)
BVZCJAJXGKPIGP-UHFFFAOYSA-N
NC1=CC=C(C=C1)C(=O)NCCNC1=NNC2=NC=NC(NC3=CC(Cl)=CC=C3)=C12
C20H19ClN8O
C1=CC(=CC(=C1)Cl)NC2=NC=NC3=C2C(=NN3)NCCNC(=O)C4=CC=C(C=C4)N
4-amino-N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]ethyl]benzamide
4-amino-N-[2-({4-[(3-chlorophenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}amino)ethyl]benzamide
{"alternativeParents":["CHEMONTID:0004387","CHEMONTID:0000178","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0001262","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000394...
{"ca":1,"ep":1,"jp":2,"us":1,"wo":1}
null
InChI=1S/C23H25F3N2O2/c1-12-16(23(2,3)4)7-6-15(20(12)26)14-9-10-27-21(29)19(14)22(30)28-18-8-5-13(24)11-17(18)25/h5-8,11,14,19H,9-10H2,1-4H3,(H,27,29)(H,28,30)
BVZMFEDQCJACGO-UHFFFAOYSA-N
CC1=C(C=CC(C2CCNC(=O)C2C(=O)NC2=C(F)C=C(F)C=C2)=C1F)C(C)(C)C
C23H25F3N2O2
null
null
4-(4-tert-butyl-2-fluoro-3-methylphenyl)-N-(2,4-difluorophenyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C14H13Cl3N4O2S3/c15-7-5-8(16)11(18-10(7)6-9(17)12(22)23)21-13(24)19-1-3-26-4-2-20(19)14(21)25/h5,9H,1-4,6H2,(H,22,23)
BVZNBZILEMJRCS-UHFFFAOYSA-N
OC(=O)C(Cl)CC1=NC(N2C(=S)N3CCSCCN3C2=S)=C(Cl)C=C1Cl
C14H13Cl3N4O2S3
null
null
2-chloro-3-(3,5-dichloro-6-{1,3-disulfanylidene-hexahydro-1H-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepin-2-yl}pyridin-2-yl)propanoic acid
null
null
null
InChI=1S/C20H19N3O2/c1-13-18-19(25)15(11-14-7-9-17(24)10-8-14)12-21-20(18)23(22-13)16-5-3-2-4-6-16/h2-11,18,20-21,24H,12H2,1H3
BVZPQYGLMVYDLX-UHFFFAOYSA-N
CC1=NN(C2NCC(=CC3=CC=C(O)C=C3)C(=O)C12)C1=CC=CC=C1
C20H19N3O2
null
null
5-[(4-hydroxyphenyl)methylidene]-3-methyl-1-phenyl-1H,3aH,4H,5H,6H,7H,7aH-pyrazolo[3,4-b]pyridin-4-one
null
null
null
InChI=1S/C35H51N13O12S/c36-20(7-18-9-37-16-41-18)33(57)47-5-1-3-25(47)31(55)40-12-27(51)43-22(13-49)30(54)46-24(15-61)34(58)48-6-2-4-26(48)32(56)45-21(8-19-10-38-17-42-19)29(53)39-11-28(52)44-23(14-50)35(59)60/h9-10,16-17,20-26,49-50,61H,1-8,11-15,36H2,(H,37,41)(H,38,42)(H,39,53)(H,40,55)(H,43,51)(H,44,52)(H,45,56)(H,4...
BVZRMFWHEYSRQK-OLDNPOFQSA-N
N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CO)C(O)=O
C35H51N13O12S
null
null
(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxypropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]acetamido}-3-hydroxypropanoic acid
null
null
null
InChI=1S/C18H20N4S2/c1-20-8-10-22(11-9-20)17-16-14(19-18(23)21(17)2)12-15(24-16)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
BVZXSWXZAVODMA-UHFFFAOYSA-N
CN1CCN(CC1)C1=C2SC(=CC2=NC(=S)N1C)C1=CC=CC=C1
C18H20N4S2
null
null
3-methyl-4-(4-methylpiperazin-1-yl)-6-phenyl-2H,3H-thieno[3,2-d]pyrimidine-2-thione
null
null
null
InChI=1S/C26H27F3N4O4/c1-25(2,3)37-24(35)33-13-11-16(12-14-33)19-10-9-18(15-30-19)31-22(34)20-21(26(27,28)29)36-23(32-20)17-7-5-4-6-8-17/h4-10,15-16H,11-14H2,1-3H3,(H,31,34)
BWACYGKJNYYDRF-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)C2=NC=C(C=C2)NC(=O)C3=C(OC(=N3)C4=CC=CC=C4)C(F)(F)F
C26H27F3N4O4
CC(C)(C)OC(=O)N1CCC(CC1)C2=NC=C(C=C2)NC(=O)C3=C(OC(=N3)C4=CC=CC=C4)C(F)(F)F
tert-butyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyridin-2-yl]piperidine-1-carboxylate
tert-butyl 4-{5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-amido]pyridin-2-yl}piperidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0002641","CHEMONTID:0004817","CHEMONTID:0000089","CHEMONTID:0002279","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:0000278","CHEMONTID:0001027","CHEMONTID:000183...
{"us":7}
null
InChI=1S/C18H18FN5O/c1-9-2-5-13(19)12-6-14(25-16(9)12)15(10-3-4-10)23-18-22-8-11(7-20)17(21)24-18/h2,5,8,10,14-15H,3-4,6H2,1H3,(H3,21,22,23,24)
BWADNMWFWGCYBJ-UHFFFAOYSA-N
CC1=C2OC(CC2=C(F)C=C1)C(NC1=NC=C(C#N)C(N)=N1)C1CC1
C18H18FN5O
null
null
4-amino-2-{[cyclopropyl(4-fluoro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C45H27N3/c46-28-29-11-8-15-32(23-29)42-27-43(48-45(47-42)30-12-2-1-3-13-30)33-16-9-14-31(24-33)36-18-4-5-19-37(36)35-25-34-17-10-22-40-38-20-6-7-21-39(38)41(26-35)44(34)40/h1-27H
BWAGCJJIFXXKPW-UHFFFAOYSA-N
N#CC1=CC=CC(=C1)C1=CC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC(=C1)C1=C(C=CC=C1)C1=CC2=C3C(=CC=CC3=C1)C1=CC=CC=C21
C45H27N3
null
null
3-{6-[2'-(fluoranthen-2-yl)-[1,1'-biphenyl]-3-yl]-2-phenylpyrimidin-4-yl}benzonitrile
null
null
null
InChI=1S/C23H22Cl2N4O3S/c1-5-31-21-12-33-22(14(21)3)15-9-13(2)20(10-18(15)25)32-11-16-17(24)7-6-8-19(16)29-23(30)28(4)26-27-29/h6-10,12H,5,11H2,1-4H3
BWAGKKRPDAHLEV-UHFFFAOYSA-N
CCOC1=CSC(=C1C)C1=CC(C)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1Cl
C23H22Cl2N4O3S
null
null
1-(3-chloro-2-{[5-chloro-4-(4-ethoxy-3-methylthiophen-2-yl)-2-methylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H15ClF6N6O2S/c1-9-17(22)30-18(29-9)10-6-12(21(26,27)28)15(7-13(10)23)36-8-11-14(34-20(35)33(2)31-32-34)4-3-5-16(11)37-19(24)25/h3-7,19H,8H2,1-2H3,(H,29,30)
BWAHGQPZEIGGRI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=NC(Cl)=C(C)N3)C(F)=C2)C(F)(F)F)C(SC(F)F)=CC=C1
C21H15ClF6N6O2S
null
null
1-(2-{[4-(4-chloro-5-methyl-1H-imidazol-2-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H28N6O6/c1-5-23(32)26-18-12-20(29(6-2)7-3)22(36-9-8-35-4)13-19(18)27-28-24-17(14-25)10-16(15-31)11-21(24)30(33)34/h10-13,15H,5-9H2,1-4H3,(H,26,32)
BWAIBKVDRCNBTI-UHFFFAOYSA-N
CCN(CC)C1=C(OCCOC)C=C(N=NC2=C(C=C(C=O)C=C2C#N)[N](=O)=O)C(NC(=O)CC)=C1
C24H28N6O6
CCN(CC)C1=C(OCCOC)C=C(N=NC2=C(C=C(C=O)C=C2C#N)N(=O)=O)C(NC(=O)CC)=C1
null
N-{2-[2-(2-cyano-4-formyl-6-nitrophenyl)diazen-1-yl]-5-(diethylamino)-4-(2-methoxyethoxy)phenyl}propanamide
null
null
null
InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5?,8-7-
BWALZYVILRSXNY-DTYAYTLWSA-N
CCC(Br)C1C\C=C/CC(Cl)C(CC=CC#C)O1
C15H20BrClO
null
null
8-(1-bromopropyl)-3-chloro-2-(pent-2-en-4-yn-1-yl)-3,4,7,8-tetrahydro-2H-oxocine
null
null
null