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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C42H65N9O13/c1-8-21(5)33(43)40(61)45-23(7)35(56)49-30(18-52)39(60)50-31(19-53)38(59)47-28(16-32(54)55)36(57)46-27(14-20(3)4)37(58)51-34(22(6)9-2)41(62)48-29(42(63)64)15-24-17-44-26-13-11-10-12-25(24)26/h10-13,17,20-23,27-31,33-34,44,52-53H,8-9,14-16,18-19,43H2,1-7H3,(H,45,61)(H,46,57)(H,47,59)(H,48,62)(H,49,56...
BLPMHOVHYPOLPP-ARQABKDVSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C42H65N9O13
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C22H19Cl2F3N6O2S/c1-4-35-21-18(24)19(28-31(21)2)11-8-12(20(26)27)17(9-14(11)23)36-10-13-15(25)6-5-7-16(13)33-22(34)32(3)29-30-33/h5-9,20H,4,10H2,1-3H3
BLPNELSBOXURPJ-UHFFFAOYSA-N
CCOC1=C(Cl)C(=NN1C)C1=CC(C(F)F)=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1Cl
C22H19Cl2F3N6O2S
null
null
1-[2-({[5-chloro-4-(4-chloro-5-ethoxy-1-methyl-1H-pyrazol-3-yl)-2-(difluoromethyl)phenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H15F5N2O2.C12H13N5O6S2/c20-13-6-5-10(9-14(13)21)11-7-8-25-17(27)16(11)18(28)26-15-4-2-1-3-12(15)19(22,23)24;1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h1-6,9,11,16H,7-8H2,(H,25,27)(H,26,28);4-5H,1-3H3,(H2,13,14,15,16,17,19)
BLPPNPGWIWTNLL-UHFFFAOYSA-N
COC(=O)C1=C(C=CS1)[S](=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1.FC1=C(F)C=C(C=C1)C1CCNC(=O)C1C(=O)NC1=C(C=CC=C1)C(F)(F)F
C31H28F5N7O8S2
null
null
4-(3,4-difluorophenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide; methyl 3-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]amino}sulfonyl)thiophene-2-carboxylate
null
null
null
InChI=1S/C15H17NO3/c1-4-19-15(17)10(2)7-11-9-16-14-8-12(18-3)5-6-13(11)14/h5-9,16H,4H2,1-3H3/b10-7+
BLPRZKVFAVZAMI-JXMROGBWSA-N
CCOC(=O)/C(=C/C1=CNC2=C1C=CC(=C2)OC)/C
C15H17NO3
CCOC(=O)C(=CC1=CNC2=C1C=CC(=C2)OC)C
ethyl (E)-3-(6-methoxy-1H-indol-3-yl)-2-methylprop-2-enoate
ethyl (2E)-3-(6-methoxy-1H-indol-3-yl)-2-methylprop-2-enoate
{"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002497","intermediateNodes":[...
null
null
InChI=1S/C44H56N2O2/c1-33-7-5-8-34(2)43(33)47-29-23-37-19-25-45(26-20-37)31-39-11-15-41(16-12-39)42-17-13-40(14-18-42)32-46-27-21-38(22-28-46)24-30-48-44-35(3)9-6-10-36(44)4/h5-18,37-38H,19-32H2,1-4H3
BLPSSYGTWQVNCT-UHFFFAOYSA-N
CC1=CC=CC(C)=C1OCCC1CCN(CC2=CC=C(C=C2)C2=CC=C(CN3CCC(CCOC4=C(C)C=CC=C4C)CC3)C=C2)CC1
C44H56N2O2
CC1=CC=CC(C)=C1OCCC1CCN(CC2=CC=C(C=C2)C2=CC=C(CN3CCC(CCOC4=C(C)C=CC=C4C)CC3)C=C2)CC1
null
4-[2-(2,6-dimethylphenoxy)ethyl]-1-{[4'-({4-[2-(2,6-dimethylphenoxy)ethyl]piperidin-1-yl}methyl)-[1,1'-biphenyl]-4-yl]methyl}piperidine
null
null
null
InChI=1S/C12H11BrClN3/c1-8(9-3-2-4-10(13)5-9)16-12-7-15-6-11(14)17-12/h2-8H,1H3,(H,16,17)
BLPZPSNUAWWFBB-UHFFFAOYSA-N
CC(C1=CC(=CC=C1)Br)NC2=CN=CC(=N2)Cl
C12H11BrClN3
CC(C1=CC(=CC=C1)Br)NC2=CN=CC(=N2)Cl
N-[1-(3-bromophenyl)ethyl]-6-chloropyrazin-2-amine
N-[1-(3-bromophenyl)ethyl]-6-chloropyrazin-2-amine
null
{"ca":1,"ep":4,"jp":5,"us":4,"wo":1}
null
InChI=1S/C20H14N6OS/c21-14-13-15(22)17(19(27)23-10-6-2-1-3-7-10)28-20(13)26-18-16(14)24-11-8-4-5-9-12(11)25-18/h1-9H,22H2,(H,23,27)(H2,21,25,26)
BLQGBCITOAKWAC-UHFFFAOYSA-N
NC1=C(SC2=NC3=C(N=C4C=CC=CC4=N3)C(N)=C12)C(=O)NC1=CC=CC=C1
C20H14N6OS
C1=CC=C(C=C1)NC(=O)C2=C(C3=C(C4=NC5=CC=CC=C5N=C4N=C3S2)N)N
null
15,17-diamino-N-phenyl-13-thia-2,9,11-triazatetracyclo[8.7.0.0³,⁸.0¹²,¹⁶]heptadeca-1(10),2,4,6,8,11,14,16-octaene-14-carboxamide
{"alternativeParents":["CHEMONTID:0000486","CHEMONTID:0004405","CHEMONTID:0000344","CHEMONTID:0002018","CHEMONTID:0004817","CHEMONTID:0000283","CHEMONTID:0000067","CHEMONTID:0001936","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C12H17NO3.ClH/c1-4-16-12(13)11(14)9-6-5-8(2)10(7-9)15-3;/h5-7,11,13-14H,4H2,1-3H3;1H
BLQIHUKJOFZZCW-UHFFFAOYSA-N
Cl.CCOC(=N)C(O)C1=CC(OC)=C(C)C=C1
C12H18ClNO3
null
null
ethyl 2-hydroxy-2-(3-methoxy-4-methylphenyl)ethanimidate hydrochloride
null
null
null
InChI=1S/C2H2.Ta/c1-2;/h1-2H;/q;+2
BLQONLDIZLGRMI-UHFFFAOYSA-N
[Ta++]1[CH]#[CH]1
C2H2Ta
null
null
1-tantalacycloprop-2-yne-1,1-bis(ylium)
null
null
null
InChI=1S/C22H17F3N6O2/c1-4-15-8-5-7-14(2)20(15)30-12-11-19(26-30)33-13-16-17(22(23,24)25)9-6-10-18(16)31-21(32)29(3)27-28-31/h1,5-12H,13H2,2-3H3
BLQOOQSWSVMKNV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(C=CC=C2C)C#C)C(=CC=C1)C(F)(F)F
C22H17F3N6O2
null
null
1-[2-({[1-(2-ethynyl-6-methylphenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H41N3O5S2/c1-17(2)15-38-23-22(24(35)30-29-11-18-8-19(12-29)10-20(9-18)13-29)32-39-25(23)37-16-27(6-7-27)26(36)31-28(4-3-5-28)14-21(33)34/h17-20H,3-16H2,1-2H3,(H,30,35)(H,31,36)(H,33,34)
BLQPYVBVRQILRC-UHFFFAOYSA-N
CC(C)CSC1=C(OCC2(CC2)C(=O)NC2(CC(O)=O)CCC2)SN=C1C(=O)NC12CC3CC(CC(C3)C1)C2
C29H41N3O5S2
null
null
2-(1-{1-[({3-[(adamantan-1-yl)carbamoyl]-4-[(2-methylpropyl)sulfanyl]-1,2-thiazol-5-yl}oxy)methyl]cyclopropaneamido}cyclobutyl)acetic acid
null
null
null
InChI=1S/C31H32N6O4S/c1-19-17-22(41-21-8-4-3-5-9-21)10-11-23(19)37-24-12-15-33-30-26(24)27(35-31(37)40)28(42-30)29(39)34-20-7-6-16-36(18-20)25(38)13-14-32-2/h3-5,8-12,15,17,20,32H,6-7,13-14,16,18H2,1-2H3,(H,34,39)(H,35,40)/t20-/m1/s1
BLQULDBVTJCWRC-HXUWFJFHSA-N
CNCCC(=O)N1CCC[C@H](C1)NC(=O)C1=C2NC(=O)N(C3=C2C(S1)=NC=C3)C1=C(C)C=C(OC2=CC=CC=C2)C=C1
C31H32N6O4S
CC1=C(C=CC(=C1)OC2=CC=CC=C2)N3C4=C5C(=C(SC5=NC=C4)C(=O)NC6CCCN(C6)C(=O)CCNC)NC3=O
null
7-(2-methyl-4-phenoxyphenyl)-N-[(3R)-1-[3-(methylamino)propanoyl]piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
null
null
null
InChI=1S/C20H22N2O3/c1-2-24-19(23)18-12-16-11-14(3-4-17(16)22(18)9-8-21)15-5-10-25-20(13-15)6-7-20/h3-4,11-12,15H,2,5-7,9-10,13H2,1H3
BLQUQOWHUIAYBH-UHFFFAOYSA-N
CCOC(=O)C1=CC2=C(N1CC#N)C=CC(=C2)C3CCOC4(C3)CC4
C20H22N2O3
CCOC(=O)C1=CC2=C(N1CC#N)C=CC(=C2)C3CCOC4(C3)CC4
ethyl 1-(cyanomethyl)-5-(4-oxaspiro[2.5]octan-7-yl)indole-2-carboxylate
ethyl 1-(cyanomethyl)-5-{4-oxaspiro[2.5]octan-7-yl}-1H-indole-2-carboxylate
null
null
null
InChI=1S/C11H15N3O2S2/c15-18(16,11-5-3-7-17-11)14-6-2-1-4-10-8-12-9-13-10/h3,5,7-9,14H,1-2,4,6H2,(H,12,13)
BLQYDUGKYDYGQP-UHFFFAOYSA-N
C1=CSC(=C1)S(=O)(=O)NCCCCC2=CN=CN2
C11H15N3O2S2
C1=CSC(=C1)S(=O)(=O)NCCCCC2=CN=CN2
N-[4-(1H-imidazol-5-yl)butyl]thiophene-2-sulfonamide
N-[4-(1H-imidazol-5-yl)butyl]thiophene-2-sulfonamide
{"alternativeParents":["CHEMONTID:0000097","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001585","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C45H83NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)49-42-39-43(41(4)46-40(42)3)50-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h46H,5-39H2,1-4H3
BLRFXGCAJMHZHV-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCC(=O)OC1=C(C)NC(C)=C(C1)OC(=O)CCCCCCCCCCCCCCCCCC
C45H83NO4
null
null
2,6-dimethyl-5-(nonadecanoyloxy)-1,4-dihydropyridin-3-yl nonadecanoate
null
null
null
InChI=1S/C54H42/c1-2-10-38(11-3-1)52-47-16-8-9-17-48(47)53(40-21-24-46-44-14-5-4-12-42(44)43-13-6-7-15-45(43)50(46)30-40)49-25-20-39(29-51(49)52)37-18-22-41(23-19-37)54-31-34-26-35(32-54)28-36(27-34)33-54/h1-25,29-30,34-36H,26-28,31-33H2
BLRIXZHEAGRXQB-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)(C3)C1=CC=C(C=C1)C1=CC2=C(C=C1)C(C1=CC3=C4C=CC=CC4=C4C=CC=CC4=C3C=C1)=C1C=CC=CC1=C2C1=CC=CC=C1
C54H42
null
null
2-{3-[4-(adamantan-1-yl)phenyl]-10-phenylanthracen-9-yl}triphenylene
null
null
null
InChI=1S/C24H29BrFN7O/c1-32-23(29-30-31-32)19-13-20(25)15-21(14-19)28-24(34)27-9-5-11-33-10-4-6-17(16-33)12-18-7-2-3-8-22(18)26/h2-3,7-8,13-15,17H,4-6,9-12,16H2,1H3,(H2,27,28,34)
BLRMGHAFBVDQCO-UHFFFAOYSA-N
CN1N=NN=C1C1=CC(NC(=O)NCCCN2CCCC(CC3=C(F)C=CC=C3)C2)=CC(Br)=C1
C24H29BrFN7O
null
null
3-[3-bromo-5-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-1-(3-{3-[(2-fluorophenyl)methyl]piperidin-1-yl}propyl)urea
null
null
null
InChI=1S/C10H8Br2F2O2/c11-9(12)1-2-16-10(9,15)6-3-7(13)5-8(14)4-6/h3-5,15H,1-2H2
BLRVYQCHRXJCGT-UHFFFAOYSA-N
OC1(OCCC1(Br)Br)C1=CC(F)=CC(F)=C1
C10H8Br2F2O2
null
null
3,3-dibromo-2-(3,5-difluorophenyl)oxolan-2-ol
null
null
null
InChI=1S/C24H22FN3O2/c1-4-18-12-19(9-7-15(18)2)21-23(29)27-11-5-6-16(3)22(27)28(24(21)30)14-17-8-10-20(25)26-13-17/h5-13H,4,14H2,1-3H3
BLRWCXCZIHRVRO-UHFFFAOYSA-N
CCC1=C(C)C=CC(=C1)[C-]1C(=O)N2C=CC=C(C)C2=[N+](CC2=CN=C(F)C=C2)C1=O
C24H22FN3O2
null
null
3-(3-ethyl-4-methylphenyl)-1-[(6-fluoropyridin-3-yl)methyl]-9-methyl-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C47H78N12O13S/c1-6-26(3)38(46(70)59-39(47(71)72)27(4)7-2)58-45(69)34(25-60)57-44(68)33(23-28-13-9-8-10-14-28)53-37(63)24-52-41(65)30(15-11-12-21-48)55-43(67)32(17-19-36(51)62)56-42(66)31(16-18-35(50)61)54-40(64)29(49)20-22-73-5/h8-10,13-14,26-27,29-34,38-39,60H,6-7,11-12,15-25,48-49H2,1-5H3,(H2,50,61)(H2,51,62...
BLRWPZDVJOILAV-MHIFUCQXSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)C(O)=O
C47H78N12O13S
null
null
(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]hexanamido]acetamido}-3-phenylpropanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C9H21O2P/c1-6-8(3)12(10,11-5)9(4)7-2/h8-9H,6-7H2,1-5H3
BLRXWLNMZIHUNA-UHFFFAOYSA-N
CCC(C)[P](=O)(OC)C(C)CC
C9H21O2P
null
null
methyl bis(butan-2-yl)phosphinate
null
null
null
InChI=1S/C10H9NO3S/c12-10(13)9-8(11-14)7-4-2-1-3-6(7)5-15-9/h1-4,11,14H,5H2,(H,12,13)
BLRYRFSAGYGVFQ-UHFFFAOYSA-N
ONC1=C(SCC2=CC=CC=C12)C(O)=O
C10H9NO3S
null
null
4-(hydroxyamino)-1H-isothiochromene-3-carboxylic acid
null
null
null
InChI=1S/C21H16F7N7O4/c1-10-7-16(12(20(23,24)25)8-14(10)35-29-17(22)18(30-35)37-3)38-9-11-13(34-19(36)33(2)31-32-34)5-4-6-15(11)39-21(26,27)28/h4-8H,9H2,1-3H3
BLRZCRBXFWRKGV-UHFFFAOYSA-N
COC1=NN(N=C1F)C1=CC(=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C21H16F7N7O4
null
null
1-(2-{[4-(4-fluoro-5-methoxy-2H-1,2,3-triazol-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H28N4O3/c1-3-5-6-10-23-19-31(26-25(28(34)35-4-2)17-30-32(26)27(23)33)18-20-12-14-21(15-13-20)24-11-8-7-9-22(24)16-29/h7-9,11-15,17,19H,3-6,10,18H2,1-2H3
BLRZSBUBVMLFSF-UHFFFAOYSA-N
CCCCCC1=CN(CC2=CC=C(C=C2)C2=C(C=CC=C2)C#N)C2=C(C=NN2C1=O)C(=O)OCC
C28H28N4O3
CCCCCC1=CN(CC2=CC=C(C=C2)C2=C(C=CC=C2)C#N)C2=C(C=NN2C1=O)C(=O)OCC
ethyl 4-[[4-(2-cyanophenyl)phenyl]methyl]-7-oxo-6-pentylpyrazolo[1,5-a]pyrimidine-3-carboxylate
ethyl 4-({2'-cyano-[1,1'-biphenyl]-4-yl}methyl)-7-oxo-6-pentyl-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
null
null
null
InChI=1S/C14H9BrIN5O/c1-8-18-4-9(5-19-8)12-13(11(16)2-3-17-12)22-14-20-6-10(15)7-21-14/h2-7H,1H3
BLSBRMQSODSPOD-UHFFFAOYSA-N
CC1=NC=C(C=N1)C1=C(OC2=NC=C(Br)C=N2)C(I)=CC=N1
C14H9BrIN5O
null
null
5-{3-[(5-bromopyrimidin-2-yl)oxy]-4-iodopyridin-2-yl}-2-methylpyrimidine
null
null
null
InChI=1S/C12H12N4S/c1-6-11(17-7(2)14-6)8-3-4-10-9(5-8)12(13)16-15-10/h3-5H,1-2H3,(H3,13,15,16)
BLSFBFJSSNCFOX-UHFFFAOYSA-N
CC1=C(SC(=N1)C)C2=CC3=C(C=C2)NN=C3N
C12H12N4S
CC1=C(SC(=N1)C)C2=CC3=C(C=C2)NN=C3N
5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-indazol-3-amine
5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-indazol-3-amine
{"alternativeParents":["CHEMONTID:0002637","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000080","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C21H20ClF3N2OS/c1-5-28-12-6-7-13(14(22)10-12)17-11(2)26-27(3)20(17)21(29-4)18-15(23)8-9-16(24)19(18)25/h6-10,21H,5H2,1-4H3
BLSLRDGFHHLCOX-UHFFFAOYSA-N
CCOC1=CC(Cl)=C(C=C1)C1=C(C(SC)C2=C(F)C(F)=CC=C2F)N(C)N=C1C
C21H20ClF3N2OS
null
null
4-(2-chloro-4-ethoxyphenyl)-1,3-dimethyl-5-[(methylsulfanyl)(2,3,6-trifluorophenyl)methyl]-1H-pyrazole
null
null
null
InChI=1S/C26H21Cl2N5/c27-18-14-19(28)16-20(15-18)31-26-32-24-10-4-3-9-22(24)25(33-26)30-13-12-29-23-11-5-7-17-6-1-2-8-21(17)23/h1-11,14-16,29H,12-13H2,(H2,30,31,32,33)
BLSRYENFKCFJKZ-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC=C2NCCNC3=NC(=NC4=CC=CC=C43)NC5=CC(=CC(=C5)Cl)Cl
C26H21Cl2N5
C1=CC=C2C(=C1)C=CC=C2NCCNC3=NC(=NC4=CC=CC=C43)NC5=CC(=CC(=C5)Cl)Cl
2-N-(3,5-dichlorophenyl)-4-N-[2-(naphthalen-1-ylamino)ethyl]quinazoline-2,4-diamine
N2-(3,5-dichlorophenyl)-N4-{2-[(naphthalen-1-yl)amino]ethyl}quinazoline-2,4-diamine
null
null
null
InChI=1S/C61H76N12O9S/c1-36(2)57(61(78)72-34-43(74)27-51(72)60(77)66-48(9-7-11-54(76)63-4)38-12-14-39(15-13-38)58-37(3)65-35-83-58)53-31-56(69-82-53)79-25-24-70-22-19-44(20-23-70)80-45-28-46(29-45)81-55-26-40(18-21-64-55)73-41-16-17-42(73)33-71(32-41)50-30-49(67-68-59(50)62)47-8-5-6-10-52(47)75/h5-6,8,10,12-15,18,21,26...
BLSVVTXBHQBHIQ-MTRGUCMPSA-N
CNC(=O)CCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)C1=CC(OCCN2CCC(CC2)O[C@H]2C[C@@H](C2)OC2=CC(=CC=N2)N2C3CCC2CN(C3)C2=C(N)N=NC(=C2)C2=C(O)C=CC=C2)=NO1)C1=CC=C(C=C1)C1=C(C)N=CS1
C61H76N12O9S
null
null
(5S)-5-{[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(2-{4-[(1r,3r)-3-[(4-{3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}pyridin-2-yl)oxy]cyclobutoxy]piperidin-1-yl}ethoxy)-1,2-oxazol-5-yl]butanoyl]pyrrolidin-2-yl]formamido}-N-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pentanamide
null
null
null
InChI=1S/C14H20Cl2N6O/c1-4-22(3)10-18-11-5-6-12(19-13(11)20-21-17)23-8-7-14(2,16)9-15/h5-6,10H,4,7-9H2,1-3H3
BLSWBVDJVRJMFF-UHFFFAOYSA-N
CCN(C)C=NC1=C(N=[N+]=[N-])N=C(OCCC(C)(Cl)CCl)C=C1
C14H20Cl2N6O
null
null
N'-[2-azido-6-(3,4-dichloro-3-methylbutoxy)pyridin-3-yl]-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C15H11N3/c16-9-12-5-6-13(10-18-8-7-17-11-18)15-4-2-1-3-14(12)15/h1-8,11H,10H2
BLSYBYJHHMRCSI-UHFFFAOYSA-N
N#CC1=CC=C(CN2C=CN=C2)C2=C1C=CC=C2
C15H11N3
N#Cc1ccc(Cn2ccnc2)c2ccccc12
4-(imidazol-1-ylmethyl)naphthalene-1-carbonitrile
4-[(1H-imidazol-1-yl)methyl]naphthalene-1-carbonitrile
{"alternativeParents":["CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substituents":["Naphthalene","N-substituted imid...
{"us":2}
null
InChI=1S/C33H52O10/c1-15(14-41-31-30(40)29(39)28(38)24(13-34)43-31)5-8-22-16(2)26-23(42-22)11-20-19-7-6-17-9-18(35)10-25(37)33(17,4)27(19)21(36)12-32(20,26)3/h6,15,18-21,23-31,34-40H,5,7-14H2,1-4H3/t15-,18-,19+,20+,21-,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1
BLSZBJFUJLZWTB-HQMWZPLKSA-N
CC1=C(O[C@@H]2[C@H]1[C@]3(C[C@H]([C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O)C)O)C)CC[C@@H](C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
C33H52O10
CC1=C(OC2C1C3(CC(C4C(C3C2)CC=C5C4(C(CC(C5)O)O)C)O)C)CCC(C)COC6C(C(C(C(O6)CO)O)O)O
(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-11,14,16-triol
(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol
null
null
null
InChI=1S/C44H23BO2/c1-2-8-25-19-26(14-13-24(25)7-1)29-22-38-42-39(23-29)47-37-18-16-33-31-12-6-4-10-28(31)21-35-34-20-27-9-3-5-11-30(27)32-15-17-36(46-38)43(40(32)34)45(42)44(37)41(33)35/h1-23H/i1D,2D,7D,8D,13D,14D,19D
BLTCIMXJTGVSOF-HMWDJCKCSA-N
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C([2H])=C(C([2H])=C2[2H])C1=CC2=C3B4C5=C(OC3=C1)C=CC1=C5C(=CC3=CC=CC=C13)C1=CC3=CC=CC=C3C3=C1C4=C(O2)C=C3
C44H23BO2
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C([2H])=C(C([2H])=C2[2H])C1=CC2=C3B4C5=C(OC3=C1)C=CC1=C5C(=CC3=CC=CC=C13)C1=CC3=CC=CC=C3C3=C1C4=C(O2)C=C3
null
19-[(1,3,4,5,6,7,8-²H₇)naphthalen-2-yl]-16,22-dioxa-1-boradecacyclo[19.15.1.0²,¹⁵.0³,¹².0⁴,³⁴.0⁶,¹¹.0¹⁷,³⁷.0²³,³⁶.0²⁶,³⁵.0²⁷,³²]heptatriaconta-2(15),3(12),4,6,8,10,13,17,19,21(37),23(36),24,26(35),27,29,31,33-heptadecaene
null
null
null
InChI=1S/C10H8O6S2.4O/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;;;;/h1-6H,(H,11,12,13)(H,14,15,16);;;;
BLTDFYUYYCXBBJ-UHFFFAOYSA-N
O[S](=O)(=O)C1=CC=CC2=C1C=CC=C2[S](O)(=O)=O.[O].[O].[O].[O]
C10H8O10S2
null
null
null
null
null
null
InChI=1S/C10H19O6PS2.C6H9ClNO2PS3/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4;1-9-11(12,10-2)13-4-6-8-3-5(7)14-6/h8H,5-7H2,1-4H3;3H,4H2,1-2H3
BLTGCVIYAASHMN-UHFFFAOYSA-N
CO[P](=S)(OC)SCC1=NC=C(Cl)S1.CCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC
C16H28ClNO8P2S5
null
null
1,4-diethyl 2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}butanedioate; O,O-dimethyl {[(5-chloro-1,3-thiazol-2-yl)methyl]sulfanyl}phosphonothioate
null
null
null
InChI=1S/C15H11N5O3S2/c1-9-5-12(20-24-9)14-13(4-3-10(6-16)19-14)23-15-17-7-11(8-18-15)25(2,21)22/h3-5,7-8H,1-2H3
BLTHZKDJTSBQJN-UHFFFAOYSA-N
CC1=CC(=NS1)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=CC(=N1)C#N
C15H11N5O3S2
null
null
5-[(5-methanesulfonylpyrimidin-2-yl)oxy]-6-(5-methyl-1,2-thiazol-3-yl)pyridine-2-carbonitrile
null
null
null
InChI=1S/C19H24O7S/c1-3-25-14(23)8-27-7-11-17-12(21)4-9(2)15-13(22)5-10(6-20)16(15)18(17)26-19(11)24/h5,11-12,16-18,20-21H,3-4,6-8H2,1-2H3/t11?,12-,16-,17+,18+/m0/s1
BLTIUSXDQMUMAB-SINVGJLYSA-N
[H][C@]12C(CSCC(=O)OCC)C(=O)O[C@]1([H])[C@@]1([H])C(CO)=CC(=O)C1=C(C)C[C@@H]2O
C19H24O7S
null
null
ethyl 2-({[(3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-3-yl]methyl}sulfanyl)acetate
null
null
null
InChI=1S/C22H27ClO6S/c1-2-27-21(26)14-10-22(28-16(11-24)17(12-25)29-22)9-8-18(14)30-19-7-6-13-4-3-5-15(23)20(13)19/h3-5,10,16-19,24-25H,2,6-9,11-12H2,1H3/t16-,17-,18-,19+/m0/s1
BLTJETOFFSNFPL-CADBVGFASA-N
CCOC(=O)C1=CC2(CC[C@@H]1S[C@@H]1CCC3=CC=CC(Cl)=C13)O[C@@H](CO)[C@H](CO)O2
C22H27ClO6S
null
null
ethyl (2S,3S,8S)-8-{[(1R)-7-chloro-2,3-dihydro-1H-inden-1-yl]sulfanyl}-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
null
null
null
InChI=1S/C20H30N2O3/c1-20(2,3)25-19(23)22-14-11-17(12-15-22)10-7-13-21-24-16-18-8-5-4-6-9-18/h4-6,8-9,13,17H,7,10-12,14-16H2,1-3H3/b21-13-
BLTJMXNUOQDLLF-BKUYFWCQSA-N
CC(C)(C)OC(=O)N1CCC(CC\C=N/OCC2=CC=CC=C2)CC1
C20H30N2O3
null
null
tert-butyl 4-[(3Z)-3-[(benzyloxy)imino]propyl]piperidine-1-carboxylate
null
null
null
InChI=1S/C22H25N3O6S/c1-3-24-20-9-8-18(14-19(20)22(21(24)26)10-12-31-13-11-22)23(2)32(29,30)15-16-4-6-17(7-5-16)25(27)28/h4-9,14H,3,10-13,15H2,1-2H3
BLTNYUFCQGRXAA-UHFFFAOYSA-N
CCN1C(=O)C2(CCOCC2)C2=CC(=CC=C12)N(C)[S](=O)(=O)CC1=CC=C(C=C1)[N](=O)=O
C22H25N3O6S
null
null
N-{1-ethyl-2-oxo-1,2-dihydrospiro[indole-3,4'-oxan]-5-yl}-N-methyl-1-(4-nitrophenyl)methanesulfonamide
null
null
null
InChI=1S/C16H24O3/c1-11(2)7-8-13-15(3,19-13)14-12(17-4)6-5-9-16(14)10-18-16/h5-7,12-14H,8-10H2,1-4H3
BLTRSPMTLLKPAV-UHFFFAOYSA-N
COC1C=CCC2(CO2)C1C1(C)OC1CC=C(C)C
C16H24O3
null
null
7-methoxy-8-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-5-ene
null
null
null
InChI=1S/C15H22N2O6S.Na/c18-14(12-24(20,21)22)10-16-6-8-17(9-7-16)15(19)23-11-13-4-2-1-3-5-13;/h1-5,14,18H,6-12H2,(H,20,21,22);
BLTSARHOKAPAPX-UHFFFAOYSA-N
[Na].OC(CN1CCN(CC1)C(=O)OCC1=CC=CC=C1)C[S](O)(=O)=O
C15H22N2NaO6S
null
null
3-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-2-hydroxypropane-1-sulfonic acid sodium
null
null
null
InChI=1S/C18H13BrFN3O4/c1-23-17(24)14(15(16(19)22-23)27-18(25)26-2)13-11-5-3-4-9(8-21)10(11)6-7-12(13)20/h3-5H,6-7H2,1-2H3
BLTSRWOTLVOUCH-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1Br)C1=C(F)CCC2=C(C=CC=C12)C#N
C18H13BrFN3O4
null
null
3-bromo-5-(5-cyano-2-fluoro-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C13H28N3O3Si.BrH/c1-5-15-12-14-16(13-15)10-9-11-20(17-6-2,18-7-3)19-8-4;/h12-13H,5-11H2,1-4H3;1H/q+1;/p-1
BLTSYRWOJMILDR-UHFFFAOYSA-M
[Br-].CCO[Si](CCCN1C=[N+](CC)C=N1)(OCC)OCC
C13H28BrN3O3Si
null
null
4-ethyl-1-[3-(triethoxysilyl)propyl]-1H-1,2,4-triazol-4-ium bromide
null
null
null
InChI=1S/C20H18F2O2S/c1-10-7-13(14-5-4-6-15(21)19(14)22)8-11(2)17(10)18-16(23)9-25-12(3)20(18)24/h4-8,12,24H,9H2,1-3H3
BLUAJQILMOWULM-UHFFFAOYSA-N
CC1SCC(=O)C(=C1O)C1=C(C)C=C(C=C1C)C1=C(F)C(F)=CC=C1
C20H18F2O2S
null
null
4-{2',3'-difluoro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-5-hydroxy-6-methyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C17H16.C6H3N3O7/c1-3-13-11-14-9-8-12(2)10-17(14)16-7-5-4-6-15(13)16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-11H,3H2,1-2H3;1-2,10H
BLUCXNWSNUNPFQ-UHFFFAOYSA-N
OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.CCC1=C2C=CC=CC2=C2C=C(C)C=CC2=C1
C23H19N3O7
null
null
2,4,6-trinitrophenol; 9-ethyl-3-methylphenanthrene
null
null
null
InChI=1S/C41H60O8/c1-7-13-19-30(10-4)26-46-38(42)34-24-36(40(44)48-28-32(12-6)21-15-9-3)37(41(45)49-29-33-22-17-16-18-23-33)25-35(34)39(43)47-27-31(11-5)20-14-8-2/h16-18,22-25,30-32H,7-15,19-21,26-29H2,1-6H3
BLUDABMZIXGNDB-UHFFFAOYSA-N
CCCCC(CC)COC(=O)C1=CC(C(=O)OCC(CC)CCCC)=C(C=C1C(=O)OCC1=CC=CC=C1)C(=O)OCC(CC)CCCC
C41H60O8
CCCCC(CC)COC(=O)C1=CC(C(=O)OCC(CC)CCCC)=C(C=C1C(=O)OCC1=CC=CC=C1)C(=O)OCC(CC)CCCC
null
1-benzyl 2,4,5-tris(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
null
null
null
InChI=1S/C13H17N.C10H15.CH3.Cl.Ta/c1-6-13(4,5)14-12-10(2)8-7-9-11(12)3;1-6-7(2)9(4)10(5)8(6)3;;;/h1,6-9H,2-5H3;1-5H3;1H3;;/q-2;3*-1;+5
BLUDXJVIYFQXDS-UHFFFAOYSA-N
C1=CC(=C(C(=C1)C)[N-]1[Ta+5]2345([CH-]=CC1(C)C)([Cl-])([C]1(C)=[C]2(C)[C]3(=[C]4(C)[C-]51C)C)[CH3-])C |c:0,2,4,10,(9.53,4.44,;8.19,5.21,;6.86,4.44,;6.86,2.9,;8.19,2.13,;9.53,2.9,;8.19,.71,;5.44,2.9,;3.72,6.22,;1.98,2.9,;2.85,1.4,;4.58,1.4,;4.33,,;5.9,.91,;.89,6.22,;4.61,9.02,;4.24,10.39,;2.88,9.02,;3.25,10.39,;1.39,9.8...
C24H35ClNTa
C1=CC(=C(C(=C1)C)[N-]1[Ta+5]2345([CH-]=CC1(C)C)([Cl-])([C]1(C)=[C]2(C)[C]3(=[C]4(C)[C-]51C)C)[CH3-])C
null
null
null
null
null
InChI=1S/C19H19F2N5O3/c1-11-16(17(21)25(2)24-11)18(27)22-8-6-12-4-5-14(13(20)10-12)26-15(7-9-23-26)19(28)29-3/h4-5,7,9-10H,6,8H2,1-3H3,(H,22,27)
BLUHZPUIXMPLCI-UHFFFAOYSA-N
COC(=O)C1=CC=NN1C1=C(F)C=C(CCNC(=O)C2=C(F)N(C)N=C2C)C=C1
C19H19F2N5O3
null
null
methyl 1-(2-fluoro-4-{2-[(5-fluoro-1,3-dimethyl-1H-pyrazol-4-yl)formamido]ethyl}phenyl)-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C22H19F6N3O2S/c1-3-34-17-9-14(16-8-13(2)4-6-29-16)11-30-19(17)31-7-5-15(10-18(31)32)33-12-21(24,25)20(23)22(26,27)28/h4-11,20H,3,12H2,1-2H3
BLUIIIISEAZHSB-UHFFFAOYSA-N
CCSC1=C(N=CC(=C1)C1=CC(C)=CC=N1)N1C=CC(OCC(F)(F)C(F)C(F)(F)F)=CC1=O
C22H19F6N3O2S
null
null
3'-(ethylsulfanyl)-4-(2,2,3,4,4,4-hexafluorobutoxy)-5'-(4-methylpyridin-2-yl)-2H-[1,2'-bipyridin]-2-one
null
null
null
InChI=1S/C29H29ClN6O3S/c1-33(26(37)18-34-12-3-4-13-34)25-10-9-23(17-31-25)35-14-11-24-27(29(35)38)36(32-28(24)40(2)39)22-8-6-19-15-21(30)7-5-20(19)16-22/h5-10,15-17H,3-4,11-14,18H2,1-2H3
BLUISLRJEZMZBL-UHFFFAOYSA-N
CN(C(=O)CN1CCCC1)C1=NC=C(C=C1)N1CCC2=C(N(N=C2[S](C)=O)C2=CC3=C(C=C2)C=C(Cl)C=C3)C1=O
C29H29ClN6O3S
null
null
N-{5-[1-(6-chloronaphthalen-2-yl)-3-methanesulfinyl-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-2-yl}-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C17H18ClN3O2/c1-11-10-12(18)4-5-13(11)14-15(16(22)20-6-2-7-20)19-21-8-3-9-23-17(14)21/h4-5,10H,2-3,6-9H2,1H3
BLUWLSQGJDRYLP-UHFFFAOYSA-N
CC1=C(C=CC(Cl)=C1)C1=C2OCCCN2N=C1C(=O)N1CCC1
C17H18ClN3O2
Cc1cc(Cl)ccc1-c1c(C(=O)N2CCC2)nn2c1OCCC2
azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
1-[3-(4-chloro-2-methylphenyl)-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl]azetidine
null
null
null
InChI=1S/C17H20N2O2/c1-10(2)13-14(16(20)11(3)4)18-19-15(13)17(21)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,18,19)
BLVCQSHLDAWBLQ-UHFFFAOYSA-N
CC(C)C(=O)C1=NNC(C(=O)C2=CC=CC=C2)=C1C(C)C
C17H20N2O2
CC(C)C(=O)C1=NNC(C(=O)C2=CC=CC=C2)=C1C(C)C
null
1-[5-benzoyl-4-(propan-2-yl)-1H-pyrazol-3-yl]-2-methylpropan-1-one
null
null
null
InChI=1S/C21H34N2O3/c1-10-26-18(24)20(7,8)21(9)12-11-17(16(6)13-21)22-19(25)23(14(2)3)15(4)5/h11-15H,10H2,1-9H3
BLVCRLLNJGHADC-UHFFFAOYSA-N
CCOC(=O)C(C)(C)C1(C)C=CC(=NC(=O)N(C(C)C)C(C)C)C(C)=C1
C21H34N2O3
CCOC(=O)C(C)(C)C1(C)C=CC(=NC(=O)N(C(C)C)C(C)C)C(C)=C1
null
ethyl 2-(4-{[bis(propan-2-yl)carbamoyl]imino}-1,3-dimethylcyclohexa-2,5-dien-1-yl)-2-methylpropanoate
null
null
null
InChI=1S/C19H15BrClF2N3O3/c1-26-18(21)16(20)17(25-26)10-6-7-15(13(23)8-10)29-9-11-12(22)4-3-5-14(11)24-19(27)28-2/h3-8H,9H2,1-2H3,(H,24,27)
BLVFVZNGUDDBJO-UHFFFAOYSA-N
COC(=O)NC1=C(COC2=C(F)C=C(C=C2)C2=NN(C)C(Cl)=C2Br)C(F)=CC=C1
C19H15BrClF2N3O3
null
null
methyl N-(2-{[4-(4-bromo-5-chloro-1-methyl-1H-pyrazol-3-yl)-2-fluorophenoxy]methyl}-3-fluorophenyl)carbamate
null
null
null
InChI=1S/C19H20ClF2N5O/c1-10(24-18(28)16-15(17(21)22)25-27(4)26-16)19(2,3)11-8-12-13(20)6-5-7-14(12)23-9-11/h5-10,17H,1-4H3,(H,24,28)
BLVGTRDTUAZMQW-UHFFFAOYSA-N
CC(NC(=O)C1=NN(C)N=C1C(F)F)C(C)(C)C1=CC2=C(C=CC=C2Cl)N=C1
C19H20ClF2N5O
null
null
N-[3-(5-chloroquinolin-3-yl)-3-methylbutan-2-yl]-5-(difluoromethyl)-2-methyl-2H-1,2,3-triazole-4-carboxamide
null
null
null
InChI=1S/C18H16ClF4NS/c1-10(2)25-13-6-4-12(5-7-13)16(17(20,21)18(16,22)23)15-11(3)8-24-9-14(15)19/h4-10H,1-3H3
BLVIZPIHMUOKPT-UHFFFAOYSA-N
CC(C)SC1=CC=C(C=C1)C1(C2=C(Cl)C=NC=C2C)C(F)(F)C1(F)F
C18H16ClF4NS
null
null
3-chloro-5-methyl-4-{2,2,3,3-tetrafluoro-1-[4-(propan-2-ylsulfanyl)phenyl]cyclopropyl}pyridine
null
null
null
InChI=1S/C22H23F3N2O4S/c23-22(24,25)19-6-2-1-4-16(19)14-32(29,30)26-17-8-9-20-15(12-17)7-10-21(28)27(20)13-18-5-3-11-31-18/h1-2,4,6,8-9,12,18,26H,3,5,7,10-11,13-14H2
BLVJUYXNRXHPDY-UHFFFAOYSA-N
FC(F)(F)C1=C(C[S](=O)(=O)NC2=CC=C3N(CC4CCCO4)C(=O)CCC3=C2)C=CC=C1
C22H23F3N2O4S
null
null
N-{2-oxo-1-[(oxolan-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
null
null
null
InChI=1S/C46H48N4O2/c1-44(2,3)31-21-30(22-32(23-31)45(4,5)6)42-39-19-15-35(49-39)24-33-13-17-37(47-33)41(38-18-14-34(48-38)25-36-16-20-40(42)50-36)28-9-11-29(12-10-28)43-51-26-46(7,8)27-52-43/h9-25,43,47,50H,26-27H2,1-8H3/b33-24-,34-25-,35-24?,36-25?,41-37-,41-38?,42-39-,42-40?
BLVOKNXVXNCWQC-DGKSNQTPSA-N
CC(C)(C)C1=CC(=CC(=C1)C1=C2\C=CC(\C=C3/N\C(\C=C3)=C(/C3=N/C(/C=C3)=C\C3=CC=C\1N3)C1=CC=C(C=C1)C1OCC(C)(C)CO1)=N2)C(C)(C)C
C46H48N4O2
null
null
2-(3,5-di-tert-butylphenyl)-12-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
null
null
null
InChI=1S/C23H18Cl2F2N4/c1-15(2)3-4-16-5-7-17(8-6-16)22(23(26,27)18-12-28-14-29-13-18)31-30-21-10-9-19(24)11-20(21)25/h5-15,30H,1-2H3
BLVSBWFSPRSTHE-UHFFFAOYSA-N
CC(C)C#CC1=CC=C(C=C1)C(=NNC1=C(Cl)C=C(Cl)C=C1)C(F)(F)C1=CN=CN=C1
C23H18Cl2F2N4
null
null
5-{2-[2-(2,4-dichlorophenyl)hydrazin-1-ylidene]-1,1-difluoro-2-[4-(3-methylbut-1-yn-1-yl)phenyl]ethyl}pyrimidine
null
null
null
InChI=1S/C23H15ClF7N5O2S/c1-3-5-11-6-4-7-16(36-21(37)35(2)33-34-36)13(11)10-38-17-9-15(25)12(8-14(17)24)18-19(22(26,27)28)39-20(32-18)23(29,30)31/h3-9H,10H2,1-2H3
BLVWCLBRBICPOK-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(F)=C(C=C1Cl)C1=C(SC(=N1)C(F)(F)F)C(F)(F)F
C23H15ClF7N5O2S
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(F)=C(C=C1Cl)C1=C(SC(=N1)C(F)(F)F)C(F)(F)F
null
1-[2-({4-[2,5-bis(trifluoromethyl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenoxy}methyl)-3-(prop-1-en-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H14Cl2N2S/c1-11-4-3-5-15(21)17(11)19-18(12(2)23-24-20(19)22)14-7-6-13-8-9-25-16(13)10-14/h3-10H,1-2H3
BLVXQKOEBDOZGP-UHFFFAOYSA-N
CC1=C(C(Cl)=CC=C1)C1=C(Cl)N=NC(C)=C1C1=CC=C2C=CSC2=C1
C20H14Cl2N2S
null
null
4-(1-benzothiophen-6-yl)-6-chloro-5-(2-chloro-6-methylphenyl)-3-methylpyridazine
null
null
null
InChI=1S/C17H24O4/c1-4-12-8-13-10-17(20-6-7-21-17)11-16(9-12,14(13)5-2)15(18)19-3/h5,8,13H,4,6-7,9-11H2,1-3H3/b14-5+
BLVXYBXFTRQLFM-LHHJGKSTSA-N
CCC1=CC\2CC3(CC(C1)(/C2=C/C)C(=O)OC)OCCO3
C17H24O4
CCC1=CC2CC3(CC(C1)(C2=CC)C(=O)OC)OCCO3
methyl (9'E)-3'-ethyl-9'-ethylidenespiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
methyl (9E)-7-ethyl-9-ethylidenespiro[bicyclo[3.3.1]nonane-3,2'-[1,3]dioxolan]-6-ene-1-carboxylate
{"alternativeParents":["CHEMONTID:0003416","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic ...
null
null
InChI=1S/C21H18BrN3O/c1-24-10-8-13-15(5-3-7-19(13)24)21(26)25-11-9-18-16(12-25)14-4-2-6-17(22)20(14)23-18/h2-8,10,23H,9,11-12H2,1H3
BLWALLMIHMSNGU-UHFFFAOYSA-N
CN1C=CC2=C(C=CC=C21)C(=O)N3CCC4=C(C3)C5=C(N4)C(=CC=C5)Br
C21H18BrN3O
CN1C=CC2=C(C=CC=C21)C(=O)N3CCC4=C(C3)C5=C(N4)C(=CC=C5)Br
(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone
4-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-indole
{"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0004196","CHEMONTID:0002809","CHEMONTID:0002448","CHEMONTID:0001029","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C16H21NO5/c1-16(2)21-10-12-14(22-16)13(18)8-17(12)15(19)20-9-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13-,14+/m1/s1
BLWAXKNMOSOLRQ-MCIONIFRSA-N
[H][C@@]12COC(C)(C)O[C@]1([H])[C@H](O)CN2C(=O)OCC1=CC=CC=C1
C16H21NO5
[H]C12COC(C)(C)OC1([H])C(O)CN2C(=O)OCC1=CC=CC=C1
null
benzyl (4aR,7R,7aS)-7-hydroxy-2,2-dimethyl-hexahydro-2H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
null
null
null
InChI=1S/C24H17F7N4O3/c1-11-6-19(15(24(29,30)31)7-13(11)20-17(25)10-38-21(20)26)37-9-14-12(16-8-23(16,27)28)4-3-5-18(14)35-22(36)34(2)32-33-35/h3-7,10,16H,8-9H2,1-2H3
BLWGSJUXCKOBFG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(C=C(C2=C(F)OC=C2F)C(C)=C1)C(F)(F)F
C24H17F7N4O3
null
null
1-[3-(2,2-difluorocyclopropyl)-2-{[4-(2,4-difluorofuran-3-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H20F5IN4O2S/c1-11-8-19(17(24(27,28)29)9-15(11)21-12(2)20(30)13(3)37-21)36-10-16-14(22(25)26)6-5-7-18(16)34-23(35)33(4)31-32-34/h5-9,22H,10H2,1-4H3
BLWHWISXVRATCU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(C)C(I)=C(C)S3)C(C)=C2)C(F)(F)F)C(=CC=C1)C(F)F
C24H20F5IN4O2S
null
null
1-[3-(difluoromethyl)-2-{[4-(4-iodo-3,5-dimethylthiophen-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H17ClN4O3/c1-11-5-4-6-12(9-11)26-13-7-8-14-15(10-13)23(21-16(14)19)17(22-25-3)18(24)20-2/h4-10H,1-3H3,(H,20,24)
BLWJIAUPNJAQIY-UHFFFAOYSA-N
CNC(=O)C(=NOC)N1N=C(Cl)C2=CC=C(OC3=CC(C)=CC=C3)C=C12
C18H17ClN4O3
null
null
2-[3-chloro-6-(3-methylphenoxy)-1H-indazol-1-yl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C18H12ClF4NO2S/c1-26-9-11-16(25)24-13-5-4-12(20)15(19)14(13)17(11,18(21,22)23)7-6-10-3-2-8-27-10/h2-5,8,11H,9H2,1H3,(H,24,25)
BLWJZEWOPGRIHH-UHFFFAOYSA-N
COCC1C(=O)NC2=CC=C(F)C(Cl)=C2C1(C#CC1=CC=CS1)C(F)(F)F
C18H12ClF4NO2S
null
null
5-chloro-6-fluoro-3-(methoxymethyl)-4-[2-(thiophen-2-yl)ethynyl]-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C22H26N2O8/c1-13(31-17-8-6-16(28-4)7-9-17)12-30-22(27)14(2)24-21(26)19-20(32-15(3)25)18(29-5)10-11-23-19/h6-11,13-14H,12H2,1-5H3,(H,24,26)/t13-,14-/m0/s1
BLWKBVCPFPLORI-KBPBESRZSA-N
C[C@@H](COC(=O)[C@H](C)NC(=O)C1=NC=CC(=C1OC(=O)C)OC)OC2=CC=C(C=C2)OC
C22H26N2O8
CC(COC(=O)C(C)NC(=O)C1=NC=CC(=C1OC(=O)C)OC)OC2=CC=C(C=C2)OC
[(2S)-2-(4-methoxyphenoxy)propyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
(2S)-2-(4-methoxyphenoxy)propyl (2S)-2-{[3-(acetyloxy)-4-methoxypyridin-2-yl]formamido}propanoate
null
{"wo":2}
null
InChI=1S/C61H54BN3O/c1-58(2,3)37-27-31-39(32-28-37)63-50-25-15-19-44-54(50)62-55-45(20-16-26-51(55)64(40-33-29-38(30-34-40)59(4,5)6)53-36-41(66-9)35-52(63)56(53)62)61(44)43-18-11-13-24-49(43)65-48-23-12-10-17-42(48)60(7,8)46-21-14-22-47(61)57(46)65/h10-36H,1-9H3
BLWKCJUCTQJTDX-UHFFFAOYSA-N
COC1=CC2=C3B4C5=C(C=CC=C5C5(C6=CC=CC=C6N6C7=CC=CC=C7C(C)(C)C7=C6C5=CC=C7)C5=CC=CC(N2C2=CC=C(C=C2)C(C)(C)C)=C45)N(C2=CC=C(C=C2)C(C)(C)C)C3=C1
C61H54BN3O
null
null
14,22-bis(4-tert-butylphenyl)-17-methoxy-14',14'-dimethyl-1',14,22-triaza-1-boraspiro[hexacyclo[11.7.1.1³,¹⁹.0²,⁷.0⁹,²¹.0¹⁵,²⁰]docosane-8,8'-pentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosan]-2,2',4,4',6,6',9,9',11,11',13(21),13'(21'),15,15',17,17',19,19'-octadecaene
null
null
null
InChI=1S/C17H15F5N2O4/c18-13(19)5-2-6-26-17(25)14-10(9-27-17)3-1-4-12(14)28-15-23-7-11(8-24-15)16(20,21)22/h1,3-4,7-8,13,25H,2,5-6,9H2
BLWKJTSCUSBYIR-UHFFFAOYSA-N
OC1(OCCCC(F)F)OCC2=CC=CC(OC3=NC=C(C=N3)C(F)(F)F)=C12
C17H15F5N2O4
OC1(OCCCC(F)F)OCC2=CC=CC(OC3=NC=C(C=N3)C(F)(F)F)=C12
null
1-(4,4-difluorobutoxy)-7-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-1,3-dihydro-2-benzofuran-1-ol
null
null
null
InChI=1S/C28H29N3O5/c1-5-18-11-9-10-12-24(18)31-27(19-13-20(35-7-3)15-21(14-19)36-8-4)30-17-23(28(31)34)26(33)22(16-29)25(32)6-2/h9-15,17,32H,5-8H2,1-4H3
BLWLBXXPJDTRFK-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1)C1=NC=C(C(=O)C(C#N)=C(O)CC)C(=O)N1C1=C(CC)C=CC=C1
C28H29N3O5
null
null
2-[2-(3,5-diethoxyphenyl)-1-(2-ethylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxypent-2-enenitrile
null
null
null
InChI=1S/C25H19NO4/c1-2-29-25(28)22-23(15-11-13-16(27)14-12-15)30-24-20-10-6-4-8-18(20)17-7-3-5-9-19(17)21(24)26-22/h3-14,23,27H,2H2,1H3
BLWLFJOCOQITET-UHFFFAOYSA-N
CCOC(=O)C1=NC2=C3C=CC=CC3=C3C=CC=CC3=C2OC1C1=CC=C(O)C=C1
C25H19NO4
null
null
ethyl 2-(4-hydroxyphenyl)-2H-1-oxa-4-azatriphenylene-3-carboxylate
null
null
null
InChI=1S/C19H18N2O4/c1-4-24-13-18(19(22)23-3)25-17-12-15(8-7-14(17)2)9-10-16-6-5-11-20-21-16/h5-8,11-13H,4H2,1-3H3/b18-13-
BLWLUIREQLEPRF-AQTBWJFISA-N
CCO\C=C(/OC1=CC(=CC=C1C)C#CC1=CC=CN=N1)C(=O)OC
C19H18N2O4
null
null
methyl (2Z)-3-ethoxy-2-{2-methyl-5-[2-(pyridazin-3-yl)ethynyl]phenoxy}prop-2-enoate
null
null
null
InChI=1S/C15H20ClN3O/c1-11-14(12-5-7-13(16)8-6-12)17-18-15(11)20-10-4-9-19(2)3/h5-8H,4,9-10H2,1-3H3,(H,17,18)
BLWRCXIJTMMGPQ-UHFFFAOYSA-N
CN(C)CCCOC1=NNC(=C1C)C1=CC=C(Cl)C=C1
C15H20ClN3O
CC1=C(NN=C1OCCCN(C)C)C2=CC=C(C=C2)Cl
3-[[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]oxy]-N,N-dimethylpropan-1-amine
(3-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]oxy}propyl)dimethylamine
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C25H21N3O2/c1-17-7-6-8-19(11-17)22(13-25(29)30-21-9-4-3-5-10-21)23(14-26)20-12-18(2)24(15-27)28-16-20/h3-12,16,22-23H,13H2,1-2H3/t22-,23+/m0/s1
BLWUJFBAPIEPJF-XZOQPEGZSA-N
CC1=CC=CC(=C1)[C@H](CC(=O)OC1=CC=CC=C1)[C@H](C#N)C1=CN=C(C#N)C(C)=C1
C25H21N3O2
null
null
phenyl (3R,4S)-4-cyano-4-(6-cyano-5-methylpyridin-3-yl)-3-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C25H19NO4/c1-17(27)30-24-14-8-6-12-20(24)23-15-21(19-11-5-7-13-22(19)26-23)25(28)29-16-18-9-3-2-4-10-18/h2-15H,16H2,1H3
BLWVGKPXFLSNNS-UHFFFAOYSA-N
CC(=O)OC1=C(C=CC=C1)C1=NC2=C(C=CC=C2)C(=C1)C(=O)OCC1=CC=CC=C1
C25H19NO4
CC(=O)OC1=CC=CC=C1C2=NC3=CC=CC=C3C(=C2)C(=O)OCC4=CC=CC=C4
benzyl 2-(2-acetyloxyphenyl)quinoline-4-carboxylate
benzyl 2-[2-(acetyloxy)phenyl]quinoline-4-carboxylate
null
{"ca":2,"ep":1,"jp":1,"us":2}
null
InChI=1S/C26H20Cl2F9N7O5S/c1-6-12-15(17-38-22(49-41-17)26(35,36)37)40-44(16-13(27)7-11(8-14(16)28)25(32,33)34)18(12)39-23(46)48-21(19(50)43(5)42(3)4)47-20(45)10(2)9-24(29,30)31/h1,7-8,10,21H,9H2,2-5H3,(H,39,46)
BLWWHZKWYXIQGU-UHFFFAOYSA-N
CC(CC(F)(F)F)C(=O)OC(OC(=O)NC1=C(C#C)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)C(=S)N(C)N(C)C
C26H20Cl2F9N7O5S
null
null
[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy][(dimethylamino)(methyl)carbamothioyl]methyl 4,4,4-trifluoro-2-methylbutanoate
null
null
null
InChI=1S/C22H18FN3/c1-13-10-15(3)24-20(11-13)22-25-19-7-5-4-6-17(19)21(26-22)16-8-9-18(23)14(2)12-16/h4-12H,1-3H3
BLWZAJGTJDDHTA-UHFFFAOYSA-N
CC1=CC(C)=NC(=C1)C1=NC2=C(C=CC=C2)C(=N1)C1=CC(C)=C(F)C=C1
C22H18FN3
null
null
2-(4,6-dimethylpyridin-2-yl)-4-(4-fluoro-3-methylphenyl)quinazoline
null
null
null
InChI=1S/C19H26N2O6S/c1-12-9-8-10-14(11-12)15(25-16(22)19(3,4)5)26-17(23)21(6)18(24)27-20-13(2)28-7/h8-11,15H,1-7H3/b20-13+
BLXAEAZAXWVMCX-DEDYPNTBSA-N
CS\C(C)=N\OC(=O)N(C)C(=O)OC(OC(=O)C(C)(C)C)C1=CC(C)=CC=C1
C19H26N2O6S
null
null
({[(3E)-3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl]carbonyl}oxy)(3-methylphenyl)methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C158H226N38O41/c1-86(2)73-113(186-132(213)91(9)173-134(215)104(53-34-70-168-156(162)163)178-146(227)114(74-87(3)4)188-135(216)102(51-30-32-68-159)175-133(214)100(161)84-197)147(228)193-118(78-94-41-20-12-21-42-94)148(229)183-108(57-63-125(201)202)140(221)181-111(60-66-128(207)208)143(224)192-121(81-97-47-26-15...
BLXAKEYBMWSYJA-JPRSIZTBSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[...
C158H226N38O41
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-hydroxypropanamido]hexanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]propanam...
null
null
null
InChI=1S/C18H17ClN2O7/c1-21-17(22)14(15(16(20-21)25-3)28-18(23)26-4)13-10-7-9(24-2)5-6-12(10)27-8-11(13)19/h5-7H,8H2,1-4H3
BLXDLEPENCFIJR-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1OC)C1=C(Cl)COC2=CC=C(OC)C=C12
C18H17ClN2O7
null
null
5-(3-chloro-6-methoxy-2H-chromen-4-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C13H12ClF2N5O/c1-13(2,21-6-17-12(14)20-21)11(19-18-7-22)8-4-3-5-9(15)10(8)16/h3-7H,1-2H3,(H,18,22)
BLXGTUUWVHSFFN-UHFFFAOYSA-N
CC(C)(N1C=NC(Cl)=N1)C(=NNC=O)C1=C(F)C(F)=CC=C1
C13H12ClF2N5O
CC(C)(N1C=NC(Cl)=N1)C(=NNC=O)C1=C(F)C(F)=CC=C1
null
N'-[2-(3-chloro-1H-1,2,4-triazol-1-yl)-1-(2,3-difluorophenyl)-2-methylpropylidene]carbohydrazide
null
null
null
InChI=1S/C21H15F7O3/c22-12-3-1-9(2-4-12)17-18-13(29)5-10(20(23,24)25)7-15(18)31-16-8-11(21(26,27)28)6-14(30)19(16)17/h1-4,10-11,17H,5-8H2
BLXIENZDFPGNDI-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1C2=C(CC(CC2=O)C(F)(F)F)OC2=C1C(=O)CC(C2)C(F)(F)F
C21H15F7O3
null
null
9-(4-fluorophenyl)-3,6-bis(trifluoromethyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione
null
null
null
InChI=1S/C25H27F4NOS2/c1-17(18-6-3-4-7-18)16-33-24(30-20-8-5-9-21(15-20)31-2)12-13-32-23-11-10-19(14-22(23)26)25(27,28)29/h5,8-15,17-18H,3-4,6-7,16H2,1-2H3/b13-12+,30-24?
BLXIUCSWRVJYAO-XYBNYWSFSA-N
COC1=CC=CC(=C1)N=C(SCC(C)C1CCCC1)\C=C\SC1=C(F)C=C(C=C1)C(F)(F)F
C25H27F4NOS2
null
null
(2E)-1-[(2-cyclopentylpropyl)sulfanyl]-3-{[2-fluoro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(3-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C31H36F3N2O3.ClHO4/c1-4-35(5-2)22-12-14-23-20(17-22)11-13-24-29(31(32,33)34)25-18-21-9-7-15-36(16-8-10-28(37)38-6-3)26(21)19-27(25)39-30(23)24;2-1(3,4)5/h12,14,17-19H,4-11,13,15-16H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
BLXLVIJSJLVOAR-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.CCOC(=O)CCCN1CCCC2=C1C=C1[O+]=C3C(CCC4=CC(=CC=C34)N(CC)CC)=C(C1=C2)C(F)(F)F
C31H36ClF3N2O7
null
null
7-(diethylamino)-20-(4-ethoxy-4-oxobutyl)-13-(trifluoromethyl)-2λ⁴-oxa-20-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),2,4,6,8,12,14,16(21)-octaen-2-ylium perchlorate
null
null
null
InChI=1S/C24H18F4N4O2S2/c1-5-14-7-6-8-18(32-23(33)31(3)29-30-32)16(14)12-34-19-9-13(2)15(10-17(19)24(26,27)28)22-20(35-4)11-21(25)36-22/h1,6-11H,12H2,2-4H3
BLXMJXOUKXBLCQ-UHFFFAOYSA-N
CSC1=C(SC(F)=C1)C1=CC(=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C24H18F4N4O2S2
null
null
1-[3-ethynyl-2-({4-[5-fluoro-3-(methylsulfanyl)thiophen-2-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H20N2O2/c22-19(23-15-6-5-14-21-12-3-4-13-21)20-18-11-7-9-16-8-1-2-10-17(16)18/h1-2,7-11H,3-4,12-15H2,(H,20,22)
BLXNLJYHGNDUKQ-UHFFFAOYSA-N
O=C(NC1=CC=CC2=C1C=CC=C2)OCC#CCN1CCCC1
C19H20N2O2
null
null
4-(pyrrolidin-1-yl)but-2-yn-1-yl N-(naphthalen-1-yl)carbamate
null
null
null
InChI=1S/C17H25NOSi/c1-16(2,3)20(5,6)19-17(4,14-18)13-12-15-10-8-7-9-11-15/h7-13H,1-6H3/b13-12+
BLXOGZFURSKYAR-OUKQBFOZSA-N
CC(C)(C)[Si](C)(C)OC(C)(\C=C\C1=CC=CC=C1)C#N
C17H25NOSi
CC(C)(C)[Si](C)(C)OC(C)(C=CC1=CC=CC=C1)C#N
(E)-2-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbut-3-enenitrile
(3E)-2-[(tert-butyldimethylsilyl)oxy]-2-methyl-4-phenylbut-3-enenitrile
{"alternativeParents":["CHEMONTID:0004479","CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0000362","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000037","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000037",...
null
null
InChI=1S/C22H17ClF2N6O2/c1-3-5-14-6-4-7-18(31-22(32)29(2)27-28-31)17(14)12-33-19-9-8-15(10-16(19)21(24)25)30-13-26-11-20(30)23/h4,6-11,13,21H,12H2,1-2H3
BLXPUDQYLFLAFR-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)N1C=NC=C1Cl)C(F)F
C22H17ClF2N6O2
null
null
1-(2-{[4-(5-chloro-1H-imidazol-1-yl)-2-(difluoromethyl)phenoxy]methyl}-3-(prop-1-yn-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H14I2N4O5S/c1-3-29(27,28)17-15(20-14-8-11(18)12(19)9-22(14)17)21(2)16(24)10-6-4-5-7-13(10)23(25)26/h4-9H,3H2,1-2H3
BLXQYFBVIDHBHH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)C(I)=CN12)N(C)C(=O)C1=C(C=CC=C1)[N](=O)=O
C17H14I2N4O5S
null
null
N-[3-(ethanesulfonyl)-6,7-diiodoimidazo[1,2-a]pyridin-2-yl]-N-methyl-2-nitrobenzamide
null
null
null
InChI=1S/C23H27ClF4N4O7S/c1-10(33)18(20(36)39-22(2,3)4)30-19(35)15(9-38-5)40-14-7-13(12(25)6-11(14)24)31-17(34)8-16(23(26,27)28)32(29)21(31)37/h6-8,10,15,18,33H,9,29H2,1-5H3,(H,30,35)/t10-,15?,18+/m1/s1
BLXYQRBDMXDAHV-WEFHFVICSA-N
COCC(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(=O)N[C@@H]([C@@H](C)O)C(=O)OC(C)(C)C
C23H27ClF4N4O7S
null
null
tert-butyl (2S,3R)-2-[2-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)-3-methoxypropanamido]-3-hydroxybutanoate
null
null
null
InChI=1S/C17H15ClN2O3S3/c1-8-14(23-17(21)22-3)13(15(24)20(2)19-8)12-10-7-9(18)5-6-11(10)26-16(12)25-4/h5-7H,1-4H3
BLYCUPBDQPGUQZ-UHFFFAOYSA-N
COC(=O)OC1=C(C2=C(SC)SC3=CC=C(Cl)C=C23)C(=S)N(C)N=C1C
C17H15ClN2O3S3
null
null
5-[5-chloro-2-(methylsulfanyl)-1-benzothiophen-3-yl]-1,3-dimethyl-6-sulfanylidene-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C25H30Cl2FNS2/c1-4-6-18(3)7-12-21(5-2)31-25(29-20-10-8-19(26)9-11-20)15-16-30-22-13-14-24(28)23(27)17-22/h8-11,13-18,21H,4-7,12H2,1-3H3/b16-15+,29-25?
BLYCZBAGHDJDKO-URDLGWEVSA-N
CCCC(C)CCC(CC)SC(\C=C\SC1=CC(Cl)=C(F)C=C1)=NC1=CC=C(Cl)C=C1
C25H30Cl2FNS2
null
null
(2E)-3-[(3-chloro-4-fluorophenyl)sulfanyl]-N-(4-chlorophenyl)-1-[(6-methylnonan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C66H86N14O15/c1-35(2)28-50(66(94)95)77-61(89)53-18-11-27-80(53)65(93)49(31-40-33-70-45-15-8-6-13-43(40)45)76-60(88)52-17-10-26-79(52)64(92)48(29-38-19-21-41(82)22-20-38)73-55(84)34-71-59(87)51-16-9-25-78(51)63(91)46(23-24-54(67)83)74-57(85)36(3)72-58(86)47(75-62(90)56(68)37(4)81)30-39-32-69-44-14-7-5-12-42(39)...
BLYDHLPZUXBONP-WEGWSRORSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O
C66H86N14O15
null
null
(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formami...
null
null
null
InChI=1S/C23H20F3N5O3S2/c1-4-36(33,34)22-16(13-18(35-22)14-5-7-15(8-6-14)21(32)30(2)3)17-9-10-20(28-27-17)31-12-11-19(29-31)23(24,25)26/h5-13H,4H2,1-3H3
BLYGMSLAOAPOKL-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(S1)C1=CC=C(C=C1)C(=O)N(C)C)C1=CC=C(N=N1)N1C=CC(=N1)C(F)(F)F
C23H20F3N5O3S2
null
null
4-[5-(ethanesulfonyl)-4-{6-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridazin-3-yl}thiophen-2-yl]-N,N-dimethylbenzamide
null
null
null
InChI=1S/C28H42O7/c1-15(7-8-22(34)35-6)16-11-21(33)28(5)24-17(30)12-19-25(2,10-9-20(32)26(19,3)14-29)23(24)18(31)13-27(16,28)4/h15-17,19-20,29-30,32H,7-14H2,1-6H3/t15-,16-,17+,19-,20+,25+,26+,27-,28+/m1/s1
BLYISEBTSCBMSM-IMZAKLINSA-N
C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)O)C)C
C28H42O7
CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)CO)O)C)O)C)C
methyl (4R)-4-[(3S,4R,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
methyl (4R)-4-[(1R,3aR,4S,5aR,6R,7S,9aS,11aR)-4,7-dihydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-3,10-dioxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoate
{"alternativeParents":["CHEMONTID:0001104","CHEMONTID:0003239","CHEMONTID:0003578","CHEMONTID:0003233","CHEMONTID:0004192","CHEMONTID:0003059","CHEMONTID:0003417","CHEMONTID:0004325","CHEMONTID:0003416","CHEMONTID:0001661","CHEMONTID:0001292","CHEMONTID:0001137","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C16H19F2NSi/c1-20(2,3)16(17,18)15(13-7-5-4-6-8-13)14-9-11-19-12-10-14/h4-12,15H,1-3H3
BLYIYWGFAWVGEA-UHFFFAOYSA-N
C[Si](C)(C)C(F)(F)C(C1=CC=CC=C1)C1=CC=NC=C1
C16H19F2NSi
null
null
4-[2,2-difluoro-1-phenyl-2-(trimethylsilyl)ethyl]pyridine
null
null
null
InChI=1S/C19H24FN3O/c1-13(16-11-21-12-22-18(16)19(2,3)4)23(5)17(24)10-14-6-8-15(20)9-7-14/h6-9,11-13H,10H2,1-5H3
BLYJCQABRPDZHY-UHFFFAOYSA-N
CC(N(C)C(=O)CC1=CC=C(F)C=C1)C1=CN=CN=C1C(C)(C)C
C19H24FN3O
null
null
N-[1-(4-tert-butylpyrimidin-5-yl)ethyl]-2-(4-fluorophenyl)-N-methylacetamide
null
null
null