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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/C21H16F3N5O3/c1-28-20(30)29(19(27-28)31-2)16-5-3-4-6-17(16)32-18-12-25-11-15(26-18)13-7-9-14(10-8-13)21(22,23)24/h3-12H,1-2H3
BLTZCDYYIPYTQX-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1C1=C(OC2=NC(=CN=C2)C2=CC=C(C=C2)C(F)(F)F)C=CC=C1
C21H16F3N5O3
CN1C(=O)N(C(=N1)OC)C2=CC=CC=C2OC3=NC(=CN=C3)C4=CC=C(C=C4)C(F)(F)F
5-methoxy-2-methyl-4-[2-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyphenyl]-1,2,4-triazol-3-one
3-methoxy-1-methyl-4-[2-({6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl}oxy)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
null
{"cn":1,"ep":1,"wo":2}
null
InChI=1S/C13H11Cl5N4/c1-7-21-11(13(16,17)18)10(15)12(22-7)20-6-4-9-8(14)3-2-5-19-9/h2-3,5H,4,6H2,1H3,(H,20,21,22)
BLUDZLASJYEHSY-UHFFFAOYSA-N
CC1=NC(=C(Cl)C(NCCC2=C(Cl)C=CC=N2)=N1)C(Cl)(Cl)Cl
C13H11Cl5N4
null
null
5-chloro-N-[2-(3-chloropyridin-2-yl)ethyl]-2-methyl-6-(trichloromethyl)pyrimidin-4-amine
null
null
null
InChI=1S/C19H17ClFN3O3/c1-11(2)5-6-19(9-22)10-26-17(25)13-3-4-14(21)16(15(13)19)27-18-23-7-12(20)8-24-18/h3-4,7-8,11H,5-6,10H2,1-2H3
BLUGQBQNEKIUNQ-UHFFFAOYSA-N
CC(C)CCC1(COC(=O)C2=CC=C(F)C(OC3=NC=C(Cl)C=N3)=C12)C#N
C19H17ClFN3O3
null
null
5-[(5-chloropyrimidin-2-yl)oxy]-6-fluoro-4-(3-methylbutyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-carbonitrile
null
null
null
InChI=1S/C20H23N3O10/c1-7-22-17(24)15(14(10-21-22)33-20(27)32-6)18(25)23(19(26)31-5)12-8-11(28-2)9-13(29-3)16(12)30-4/h8-10H,7H2,1-6H3
BLUIUQQPQOUGSV-UHFFFAOYSA-N
CCN1N=CC(OC(=O)OC)=C(C(=O)N(C(=O)OC)C2=C(OC)C(OC)=CC(OC)=C2)C1=O
C20H23N3O10
null
null
1-ethyl-5-{[(methoxycarbonyl)(2,3,5-trimethoxyphenyl)amino]carbonyl}-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C19H14BrCl2F4N3O4S2/c1-33-10-29(17-14(21)7-13(8-15(17)22)35(2,31)32)28-16(9-27)11-3-5-12(6-4-11)34(30)19(25,26)18(20,23)24/h3-8H,10H2,1-2H3/b28-16+
BLUIZQUELHABSW-LQKURTRISA-N
COCN(\N=C(/C#N)C1=CC=C(C=C1)[S](=O)C(F)(F)C(F)(F)Br)C1=C(Cl)C=C(C=C1Cl)[S](C)(=O)=O
C19H14BrCl2F4N3O4S2
COCN(N=C(C#N)C1=CC=C(C=C1)S(=O)C(F)(F)C(F)(F)Br)C1=C(Cl)C=C(C=C1Cl)S(C)(=O)=O
null
(Z)-4-(2-bromo-1,1,2,2-tetrafluoroethanesulfinyl)-N-(2,6-dichloro-4-methanesulfonylphenyl)benzene-1-carbohydrazonoyl cyanide
null
null
null
InChI=1S/C36H30FN5O/c37-31-18-17-29(23-35(31)43-30-11-5-2-6-12-30)34-20-19-33(28-15-13-26(25-38)14-16-28)42(34)22-8-7-21-39-36-24-32(40-41-36)27-9-3-1-4-10-27/h1-6,9-20,23-24H,7-8,21-22H2,(H2,39,40,41)
BLUJVRQRHCELKX-UHFFFAOYSA-N
FC1=C(OC2=CC=CC=C2)C=C(C=C1)C1=CC=C(N1CCCCNC1=NNC(=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C#N
C36H30FN5O
FC1=C(OC2=CC=CC=C2)C=C(C=C1)C1=CC=C(N1CCCCNC1=NNC(=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C#N
null
4-[5-(4-fluoro-3-phenoxyphenyl)-1-{4-[(5-phenyl-1H-pyrazol-3-yl)amino]butyl}-1H-pyrrol-2-yl]benzonitrile
null
null
null
InChI=1S/C20H19N11O3/c1-3-23-10-16(32)30(2)12-8-24-20(25-9-12)27-19(33)18-26-15(7-21)28-31(18)11-4-5-14-13(6-11)17(22)29-34-14/h4-6,8-9,23H,3,10H2,1-2H3,(H2,22,29)(H,24,25,27,33)
BLUKFMSWMQSUJW-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CN=C(NC(=O)C2=NC(=NN2C2=CC=C3ON=C(N)C3=C2)C#N)N=C1
C20H19N11O3
null
null
1-(3-amino-1,2-benzoxazol-5-yl)-3-cyano-N-{5-[2-(ethylamino)-N-methylacetamido]pyrimidin-2-yl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C45H78N10O16S/c1-10-24(8)35(47)43(68)55-36(23(6)7)44(69)53-29(18-22(4)5)40(65)52-30(19-34(60)61)41(66)54-31(20-56)42(67)49-26(15-16-72-9)38(63)51-28(17-21(2)3)39(64)48-25(11-13-32(46)57)37(62)50-27(45(70)71)12-14-33(58)59/h21-31,35-36,56H,10-20,47H2,1-9H3,(H2,46,57)(H,48,64)(H,49,67)(H,50,62)(H,51,63)(H,52,65)...
BLULKKUEBSBBAH-GWONSAOZSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C45H78N10O16S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-4-carbamoylbutanamido]pentanedioic acid
null
null
null
InChI=1S/C29H23ClF4N2O6/c1-16(27(38)40-3)41-22-12-8-7-11-18(22)26(17-9-5-4-6-10-17)42-23-14-21(20(31)13-19(23)30)36-25(37)15-24(29(32,33)34)35(2)28(36)39/h4-16,26H,1-3H3
BLUQAZDCIQFPKK-UHFFFAOYSA-N
COC(=O)C(C)OC1=C(C=CC=C1)C(OC1=CC(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)=C(F)C=C1Cl)C1=CC=CC=C1
C29H23ClF4N2O6
null
null
methyl 2-[2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}(phenyl)methyl)phenoxy]propanoate
null
null
null
InChI=1S/C21H22N2O/c1-21(2,3)20-16(14-23-18-9-5-4-8-17(18)20)10-11-19(24)15-7-6-12-22-13-15/h4-14,20,23H,1-3H3/b11-10+
BLURYTRRKCSPLN-ZHACJKMWSA-N
CC(C)(C)C1C(\C=C\C(=O)C2=CN=CC=C2)=CNC2=CC=CC=C12
C21H22N2O
CC(C)(C)C1C(C=CC(=O)C2=CN=CC=C2)=CNC2=CC=CC=C12
null
(2E)-3-(4-tert-butyl-1,4-dihydroquinolin-3-yl)-1-(pyridin-3-yl)prop-2-en-1-one
null
null
null
InChI=1S/C31H36FN5O4S/c1-42(40,41)37-18-6-11-28(35-31(39)34-26-14-12-24(13-15-26)27-10-2-3-16-33-27)29(37)30(38)36-17-5-8-23(21-36)19-22-7-4-9-25(32)20-22/h2-4,7,9-10,12-16,20,23,28-29H,5-6,8,11,17-19,21H2,1H3,(H2,34,35,39)
BLUVGFSJMOOIJX-UHFFFAOYSA-N
C[S](=O)(=O)N1CCCC(NC(=O)NC2=CC=C(C=C2)C2=CC=CC=N2)C1C(=O)N1CCCC(CC2=CC(F)=CC=C2)C1
C31H36FN5O4S
CS(=O)(=O)N1CCCC(NC(=O)NC2=CC=C(C=C2)C2=CC=CC=N2)C1C(=O)N1CCCC(CC2=CC(F)=CC=C2)C1
null
3-(2-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methanesulfonylpiperidin-3-yl)-1-[4-(pyridin-2-yl)phenyl]urea
null
null
null
InChI=1S/C7H12F2O4/c1-2-12-7(3-6(10)11)13-4-5(8)9/h5,7H,2-4H2,1H3,(H,10,11)
BLVAIKSRVJSMHN-UHFFFAOYSA-N
CCOC(CC(O)=O)OCC(F)F
C7H12F2O4
CCOC(CC(O)=O)OCC(F)F
null
3-(2,2-difluoroethoxy)-3-ethoxypropanoic acid
null
null
null
InChI=1S/C11H5F15N2/c1-3-2-4(28-27-3)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1H3,(H,27,28)
BLVFNKZGJWBJTC-UHFFFAOYSA-N
CC1=NNC(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C11H5F15N2
null
null
3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrazole
null
null
null
InChI=1S/C18H17N5O/c1-11-5-6-14-22-15(13(7-19)16(24)23(14)10-11)12-8-20-17(21-9-12)18(2,3)4/h5-6,8-10H,1-4H3
BLVKNQSFRWONHN-UHFFFAOYSA-N
CC1=CN2C(=NC(=C(C2=O)C#N)C3=CN=C(N=C3)C(C)(C)C)C=C1
C18H17N5O
CC1=CN2C(=NC(=C(C2=O)C#N)C3=CN=C(N=C3)C(C)(C)C)C=C1
2-(2-tert-butylpyrimidin-5-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
2-(2-tert-butylpyrimidin-5-yl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonitrile
null
null
null
InChI=1S/C43H74N14O18/c1-18(2)32(41(72)50-21(6)43(74)75)56-38(69)25(14-31(63)64)53-37(68)24(13-29(47)61)52-39(70)26(16-58)55-42(73)33(19(3)4)57-40(71)27(17-59)54-36(67)23(10-11-28(46)60)51-30(62)15-48-34(65)20(5)49-35(66)22(45)9-7-8-12-44/h18-27,32-33,58-59H,7-17,44-45H2,1-6H3,(H2,46,60)(H2,47,61)(H,48,65)(H,49,66)(H,5...
BLVLFMIJGWDXQC-CVQZGMFGSA-N
CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C)C(O)=O
C43H74N14O18
null
null
(3S)-3-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{2-[(2S)-2-[(2S)-2,6-diaminohexanamido]propanamido]acetamido}butanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxypropanamido]propanamido]-3-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C19H13ClF6N4O2/c1-29(2)14-9-16(31)30(13-4-3-10(7-12(13)21)19(24,25)26)28-17(14)32-11-5-6-27-15(8-11)18(20,22)23/h3-9H,1-2H3
BLVMABXQLCWJMT-UHFFFAOYSA-N
CN(C)C1=CC(=O)N(N=C1OC1=CC=NC(=C1)C(F)(F)Cl)C1=C(F)C=C(C=C1)C(F)(F)F
C19H13ClF6N4O2
null
null
6-{[2-(chlorodifluoromethyl)pyridin-4-yl]oxy}-5-(dimethylamino)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C45H78N14O18/c1-19(2)16-27(39(71)52-25(10-13-31(48)63)38(70)54-26(44(76)77)11-14-32(64)65)56-37(69)24(8-7-15-51-45(49)50)53-42(74)34(21(5)60)59-43(75)35(22(6)61)58-41(73)28(17-20(3)4)57-40(72)29(18-33(66)67)55-36(68)23(46)9-12-30(47)62/h19-29,34-35,60-61H,7-18,46H2,1-6H3,(H2,47,62)(H2,48,63)(H,52,71)(H,53,74)(...
BLVMKDQVILUJKX-ZVDCVJERSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C45H78N14O18
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-carbamoylbutanamido]pentanedioic acid
null
null
null
InChI=1S/C23H25ClN2O4/c1-6-8-18-21(30-23(28)29-5)20(22(27)26(7-2)25-18)19-16-12-13(3)11-14(4)15(16)9-10-17(19)24/h9-12H,6-8H2,1-5H3
BLVOEOAIGCBPKA-UHFFFAOYSA-N
CCCC1=NN(CC)C(=O)C(=C1OC(=O)OC)C1=C(Cl)C=CC2=C1C=C(C)C=C2C
C23H25ClN2O4
null
null
5-(2-chloro-5,7-dimethylnaphthalen-1-yl)-1-ethyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C47H69NO11S/c1-10-12-26(2)42-29(5)19-20-46(59-42)24-34-22-33(58-46)16-15-28(4)41(57-38-23-37(53-9)39(31(7)55-38)48(8)45(51)60-35-17-18-35)27(3)13-11-14-32-25-54-43-40(49)30(6)21-36(44(50)56-34)47(32,43)52/h11,13-15,19-21,26-27,29,31,33-43,49,52H,10,12,16-18,22-25H2,1-9H3/b13-11+,28-15+,32-14+/t26?,27-,29-,31-,...
BLVPSULEGOVTMV-KPMOPQSESA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@H]([C@H](C)O4)N(C)C(=O)SC4CC4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@@]5(O[C@H](C(C)CCC)[C@@H](C)C=C5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C47H69NO11S
null
null
1-(cyclopropylsulfanyl)-N-[(2S,3S,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(pentan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl]-N...
null
null
null
InChI=1S/C4H13B10Cl/c15-2-1-14-9-4-3-5(4,9)7(3)8(3)6(3,4)10(4,9,14)12(6,8,14)13(7,8,14)11(5,7,9)14/h1-13H/b2-1+
BLVQXSPVWSNOKV-OWOJBTEDSA-N
Cl\C=C\[B]1234[BH]567[BH]89%10[BH]55%11[BH]161[BH]556[BH]211[BH]323[BH]478[BH]922[CH]%10%115[CH]6132
C4H13B10Cl
ClC=C[B]1234[BH]567[BH]89%10[BH]55%11[BH]161[BH]556[BH]211[BH]323[BH]478[BH]922[CH]%10%115[CH]6132
null
6-[(E)-2-chloroethenyl]-1λ⁶,2λ⁶,3λ⁶,4λ⁶,5λ⁶-pentabora-6λ⁶-bora-7λ⁶,8λ⁶,9λ⁶,10λ⁶-tetraboranonadecacyclo[5.4.1.0¹,³.0¹,⁴.0²,⁶.0²,⁷.0²,¹².0³,⁵.0³,⁶.0⁴,⁹.0⁴,¹¹.0⁵,⁸.0⁵,⁹.0⁶,⁸.0⁷,¹⁰.0⁸,¹⁰.0⁹,¹¹.0¹⁰,¹².0¹¹,¹²]dodecane
null
null
null
InChI=1S/C16H18N3O7P/c1-3-24-27(23,25-4-2)26-16-11-9-14(10-12-16)18(20)17-13-5-7-15(8-6-13)19(21)22/h5-12H,3-4H2,1-2H3
BLVVYGNMDLSHBU-UHFFFAOYSA-N
CCO[P](=O)(OCC)OC1=CC=C(C=C1)[N](=O)=NC1=CC=C(C=C1)[N](=O)=O
C16H18N3O7P
null
null
4-[(diethoxyphosphoryl)oxy]-N-[(4-nitrophenyl)imino]benzen-1-imine oxide
null
null
null
InChI=1S/C63H42N4/c1-63(2)52-34-41(66-55-29-15-11-25-46(55)51-36-58-50(37-59(51)66)45-24-10-14-28-54(45)64(58)39-18-5-3-6-19-39)32-33-42(52)47-26-17-31-57(62(47)63)67-56-30-16-12-23-44(56)49-35-48-43-22-9-13-27-53(43)65(60(48)38-61(49)67)40-20-7-4-8-21-40/h3-38H,1-2H3
BLVWKAZHIMIQMS-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=CC=CC(N3C4=CC=CC=C4C4=CC5=C(C=C34)N(C3=CC=CC=C53)C3=CC=CC=C3)=C12)N1C2=CC=CC=C2C2=CC3=C(C=C12)C1=CC=CC=C1N3C1=CC=CC=C1
C63H42N4
null
null
5-(9,9-dimethyl-7-{11-phenyl-5H,11H-indolo[3,2-b]carbazol-5-yl}-9H-fluoren-1-yl)-7-phenyl-5H,7H-indolo[2,3-b]carbazole
null
null
null
InChI=1S/C36H61N11O11S/c1-16(2)9-22(32(53)45-25(14-59)36(57)58)43-35(56)28(18(5)6)46-26(49)12-39-34(55)27(17(3)4)47-30(51)20(8)41-31(52)23(10-21-11-38-15-40-21)42-33(54)24(13-48)44-29(50)19(7)37/h11,15-20,22-25,27-28,48,59H,9-10,12-14,37H2,1-8H3,(H,38,40)(H,39,55)(H,41,52)(H,42,54)(H,43,56)(H,44,50)(H,45,53)(H,46,49)(H...
BLVZAULECOIAQI-MXCOTKAPSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)N[C@@H](CS)C(O)=O
C36H61N11O11S
null
null
(2R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]propanamido]-3-methylbutanamido]acetamido}-3-methylbutanamido]-4-methylpentanamido]-3-sulfanylpropanoic acid
null
null
null
InChI=1S/C51H30Br3N6.Ir/c52-49-31-37(58-25-7-22-55-58)16-19-46(49)43-13-4-1-10-40(43)34-28-35(41-11-2-5-14-44(41)47-20-17-38(32-50(47)53)59-26-8-23-56-59)30-36(29-34)42-12-3-6-15-45(42)48-21-18-39(33-51(48)54)60-27-9-24-57-60;/h1-15,19-33H;/q-3;+3
BLVZITMWMBXZGW-UHFFFAOYSA-N
C1=CC=C(C(=C1)C2=C(C=C([C-]=C2)N3C=CC=N3)Br)C4=CC(=CC(=C4)C5=CC=CC=C5C6=C(C=C([C-]=C6)N7C=CC=N7)Br)C8=CC=CC=C8C9=C(C=C([C-]=C9)N1C=CC=N1)Br.[Ir+3]
C51H30Br3IrN6
C1=CC=C(C(=C1)C2=C(C=C([C-]=C2)N3C=CC=N3)Br)C4=CC(=CC(=C4)C5=CC=CC=C5C6=C(C=C([C-]=C6)N7C=CC=N7)Br)C8=CC=CC=C8C9=C(C=C([C-]=C9)N1C=CC=N1)Br.[Ir+3]
1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyrazole;iridium(3+)
iridium(3+) 6-bromo-2'-{5-[6'-bromo-4'-(1H-pyrazol-1-yl)-[1,1'-biphenyl]-3'-id-2-yl]-2'-[6-bromo-4-(1H-pyrazol-1-yl)benzen-3-id-1-yl]-[1,1'-biphenyl]-3-yl}-4-(1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-ide
null
null
null
InChI=1S/C18H16F6N8O2S2/c1-10-5-4-6-12(31-16(33)30(2)28-29-31)11(10)9-36-15(35-3)27-26-14(17(19,20)21)32-13(7-8-25-32)34-18(22,23)24/h4-8H,9H2,1-3H3
BLWBINWXLDJHQB-UHFFFAOYSA-N
CSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(N1N=CC=C1OC(F)(F)F)C(F)(F)F
C18H16F6N8O2S2
null
null
1-methyl-4-[3-methyl-2-({[(methylsulfanyl)(2-{2,2,2-trifluoro-1-[5-(trifluoromethoxy)-1H-pyrazol-1-yl]ethylidene}hydrazin-1-ylidene)methyl]sulfanyl}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C3H9P.Al.4Cl/c1-3(2)4;;;;;/h3H,4H2,1-2H3;;;;;/q;+3;4*-1/p+1
BLWBLPFAAATQGG-UHFFFAOYSA-O
[H+].CC(C)P.[Cl-][Al+3]([Cl-])([Cl-])[Cl-]
C3H10AlCl4P
[H+].CC(C)P.[Cl-][Al+3]([Cl-])([Cl-])[Cl-]
null
null
null
null
null
InChI=1S/C14H12F6O10S2/c1-27-9(21)11-3-7(29-31(23,24)13(15,16)17)5-12(11,10(22)28-2)6-8(4-11)30-32(25,26)14(18,19)20/h3,6H,4-5H2,1-2H3/t11-,12+/m0/s1
BLWLFLMMAZLIHV-WEUYFXHZSA-N
COC(=O)[C@]12CC(O[S](=O)(=O)C(F)(F)F)=C[C@]1(CC(O[S](=O)(=O)C(F)(F)F)=C2)C(=O)OC
C14H12F6O10S2
COC(=O)C12CC(OS(=O)(=O)C(F)(F)F)=CC1(CC(OS(=O)(=O)C(F)(F)F)=C2)C(=O)OC
null
3a,6a-dimethyl (3aS,6aS)-2,5-bis(trifluoromethanesulfonyloxy)-1,3a,4,6a-tetrahydropentalene-3a,6a-dicarboxylate
null
null
null
InChI=1S/C20H25N3O7S/c1-2-8-23-20(28)22(9-4-10-31(29)11-7-13-12-30-13)19(27)17(21-23)18(26)16-14(24)5-3-6-15(16)25/h2,13,24H,1,3-12H2
BLWPUMFINXJHLQ-UHFFFAOYSA-N
OC1=C(C(=O)C2=NN(CC=C)C(=O)N(CCC[S](=O)CCC3CO3)C2=O)C(=O)CCC1
C20H25N3O7S
null
null
6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-4-{3-[2-(oxiran-2-yl)ethanesulfinyl]propyl}-2-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C29H35F2N5O/c1-35-18-27(32-20-35)23-6-5-7-25(15-23)33-28(37)34-29(11-3-2-4-12-29)19-36-13-10-21(17-36)14-22-8-9-24(30)16-26(22)31/h5-9,15-16,18,20-21H,2-4,10-14,17,19H2,1H3,(H2,33,34,37)
BLWUSBYCEQGDIQ-UHFFFAOYSA-N
CN1C=NC(=C1)C1=CC=CC(NC(=O)NC2(CN3CCC(CC4=C(F)C=C(F)C=C4)C3)CCCCC2)=C1
C29H35F2N5O
null
null
1-[1-({3-[(2,4-difluorophenyl)methyl]pyrrolidin-1-yl}methyl)cyclohexyl]-3-[3-(1-methyl-1H-imidazol-4-yl)phenyl]urea
null
null
null
InChI=1S/C8H7F3N2O4S.Li/c1-12-18(16,17)4-2-5(7(14)15)13-6(3-4)8(9,10)11;/h2-3,12H,1H3,(H,14,15);
BLWXAHSGXPBPOC-UHFFFAOYSA-N
[Li].CNS(=O)(=O)C1=CC(=NC(=C1)C(F)(F)F)C(=O)O
C8H7F3LiN2O4S
[Li].CNS(=O)(=O)C1=CC(=NC(=C1)C(F)(F)F)C(=O)O
null
4-(methylsulfamoyl)-6-(trifluoromethyl)pyridine-2-carboxylic acid lithium
null
null
null
InChI=1S/C12H22O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h9-11,13H,3-8H2,1-2H3/t9?,10-,11?,12+/m0/s1
BLWZCYSWLRGLHU-BYWKCROPSA-N
[H][C@@]12CCCC(C)[C@@]1(C)CCC(O)C2
C12H22O
[H]C12CCCC(C)C1(C)CCC(O)C2
null
(4aR,8aS)-4a,5-dimethyl-decahydronaphthalen-2-ol
null
null
null
InChI=1S/C26H24N2O5S/c1-16-7-13-19(14-8-16)34(31,32)28-21-6-4-3-5-20(21)24-23(29)15-22(28)25(24)27-18-11-9-17(10-12-18)26(30)33-2/h3-14,22,24-25,27H,15H2,1-2H3/t22-,24+,25+/m0/s1
BLXBDTXDOJZFED-QTJDAJECSA-N
[H][C@]12CC(=O)[C@]([H])([C@@H]1NC1=CC=C(C=C1)C(=O)OC)C1=CC=CC=C1N2[S](=O)(=O)C1=CC=C(C)C=C1
C26H24N2O5S
null
null
methyl 4-{[(1S,9S,12S)-8-(4-methylbenzenesulfonyl)-11-oxo-8-azatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-12-yl]amino}benzoate
null
null
null
InChI=1S/C16H20F3N3O4/c1-10-5-6-12(26-15(24)22(3)9-16(17,18)19)7-11(10)8-13(21-25-4)14(23)20-2/h5-7H,8-9H2,1-4H3,(H,20,23)/b21-13+
BLXFZZUNNOVIRA-FYJGNVAPSA-N
CNC(=O)C(\CC1=CC(OC(=O)N(C)CC(F)(F)F)=CC=C1C)=N\OC
C16H20F3N3O4
null
null
3-[(2E)-2-(methoxyimino)-2-(methylcarbamoyl)ethyl]-4-methylphenyl N-methyl-N-(2,2,2-trifluoroethyl)carbamate
null
null
null
InChI=1S/C11H4ClF3N4O4S/c12-5-3-1-2-4-6(5)24(20,21)10-17-8(22-19-10)7-16-9(23-18-7)11(13,14)15/h1-4H
BLXGQBXCQAYLHX-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NC(=NO1)[S](=O)(=O)C1=C(Cl)C=CC=C1
C11H4ClF3N4O4S
null
null
3-[3-(2-chlorobenzenesulfonyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C22H19BrF4N6OS/c1-11-6-5-7-16(33-21(34)32(4)29-30-33)14(11)10-35-17-8-12(2)13(9-15(17)23)19-18(24)20(22(25,26)27)31(3)28-19/h5-9H,10H2,1-4H3
BLXHHVAXTGARRV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=CC(C)=C(C=C2Br)C2=NN(C)C(=C2F)C(F)(F)F)C(C)=CC=C1
C22H19BrF4N6OS
null
null
1-{2-[({2-bromo-4-[4-fluoro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-methylphenyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C5H8N2O/c1-8-5-2-3-7(6)4-5/h2-4H,6H2,1H3
BLXISTWJZKGDBF-UHFFFAOYSA-N
COC1=CN(N)C=C1
C5H8N2O
COC1=CN(C=C1)N
3-methoxypyrrol-1-amine
3-methoxy-1H-pyrrol-1-amine
null
{"cn":1,"ep":1,"wo":2}
null
InChI=1S/C24H21ClFN5O3S/c1-28-14-16-12-17(25)8-11-20(16)31-21(13-23(26)30-31)24(32)29-18-9-6-15(7-10-18)19-4-2-3-5-22(19)35(27,33)34/h2-13,28H,14H2,1H3,(H,29,32)(H2,27,33,34)
BLXIWBMUUJLYRN-UHFFFAOYSA-N
CNCC1=C(C=CC(Cl)=C1)N1N=C(F)C=C1C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C24H21ClFN5O3S
CNCC1=C(C=CC(Cl)=C1)N1N=C(F)C=C1C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)S(N)(=O)=O
null
1-{4-chloro-2-[(methylamino)methyl]phenyl}-3-fluoro-N-{2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C13H13NOS/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10,14H,1H3/t16-/m0/s1
BLXLPQBWFCCMGH-INIZCTEOSA-N
C[S@](=N)(=O)C1=CC=C(C=C1)C1=CC=CC=C1
C13H13NOS
CS(=N)(=O)C1=CC=C(C=C1)C1=CC=CC=C1
null
(S)-{[1,1'-biphenyl]-4-yl}(imino)methyl-λ⁶-sulfanone
null
null
null
InChI=1S/C27H27NO5Se/c1-29-22-11-10-20(15-23(22)33-16-18-8-6-5-7-9-18)21-17-34-26(28-21)14-19-12-24(30-2)27(32-4)25(13-19)31-3/h5-13,15,17H,14,16H2,1-4H3
BLXONHAXPVFWGU-UHFFFAOYSA-N
COC1=CC(CC2=NC(=C[Se]2)C2=CC(OCC3=CC=CC=C3)=C(OC)C=C2)=CC(OC)=C1OC
C27H27NO5Se
null
null
4-[3-(benzyloxy)-4-methoxyphenyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3-selenazole
null
null
null
InChI=1S/C24H25ClFN9O3/c1-33(22(37)12-28-7-9-36)15-3-5-20(18(26)10-15)30-24(38)23-31-21(13-34-8-6-29-14-34)32-35(23)16-2-4-17(25)19(27)11-16/h2-6,8,10-11,14,28,36H,7,9,12-13,27H2,1H3,(H,30,38)
BLXQDYBOAFIMFL-UHFFFAOYSA-N
CN(C(=O)CNCCO)C1=CC(F)=C(NC(=O)C2=NC(CN3C=CN=C3)=NN2C2=CC(N)=C(Cl)C=C2)C=C1
C24H25ClFN9O3
CN(C(=O)CNCCO)C1=CC(F)=C(NC(=O)C2=NC(CN3C=CN=C3)=NN2C2=CC(N)=C(Cl)C=C2)C=C1
null
1-(3-amino-4-chlorophenyl)-N-(2-fluoro-4-{2-[(2-hydroxyethyl)amino]-N-methylacetamido}phenyl)-3-[(1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C18H18ClNO2S/c1-9-4-10(2)16(14(19)5-9)17-15(21)7-12(18(17)22)6-13-8-23-11(3)20-13/h4-5,8,12,17H,6-7H2,1-3H3
BLXRZDQLRHRRMR-UHFFFAOYSA-N
CC1=NC(CC2CC(=O)C(C2=O)C2=C(C)C=C(C)C=C2Cl)=CS1
C18H18ClNO2S
null
null
2-(2-chloro-4,6-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/2C12H27N.C10H9IO5/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-16-8-5(3-2-4-6(8)11)7(9(12)13)10(14)15/h2*4-12H2,1-3H3;2-4,7H,1H3,(H,12,13)(H,14,15)
BLXVBQQAYSFHFS-UHFFFAOYSA-N
CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.COC1=C(C=CC=C1I)C(C(O)=O)C(O)=O
C34H63IN2O5
null
null
2-(3-iodo-2-methoxyphenyl)propanedioic acid; bis(tributylamine)
null
null
null
InChI=1S/C23H28N2O3.BrH/c1-3-10-25(11-4-2)12-9-23-16-7-8-18(26)21(23)28-20-15(22(24)27)6-5-14(19(20)23)13-17(16)25;/h3,5-8,16-18,21,26H,1,4,9-13H2,2H3,(H-,24,27);1H/t16-,17+,18-,21-,23-,25+;/m0./s1
BLXWAKNIKHYOAU-IDQDFTKTSA-N
[Br-].[H][C@@]12OC3=C(C=CC4=C3[C@@]11CC[N@+](CCC)(CC=C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O)C(N)=O
C23H29BrN2O3
null
null
(1S,4R,5R,13R,14S,17R)-10-carbamoyl-14-hydroxy-4-(prop-2-en-1-yl)-4-propyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-4-ium bromide
null
null
null
InChI=1S/C31H46N2O3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23-32-31(35)27-36-29-21-19-28(20-22-29)30(34)26-33-24-17-15-18-25-33;/h15,17-22,24-25H,2-14,16,23,26-27H2,1H3;1H
BLXXEHYFVDUBKD-UHFFFAOYSA-N
[Br-].CCCCCCCCCCCCCCCCNC(=O)COC1=CC=C(C=C1)C(=O)C[N+]1=CC=CC=C1
C31H47BrN2O3
null
null
1-(2-{4-[(hexadecylcarbamoyl)methoxy]phenyl}-2-oxoethyl)pyridin-1-ium bromide
null
null
null
InChI=1S/C10H20O.Na/c1-7(2)9-5-4-8(3)6-10(9)11;/h7-11H,4-6H2,1-3H3;/t8-,9+,10+;/m1./s1
BLYDRBMKPZHWDI-RDTSDOJCSA-N
[Na].CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O
C10H20NaO
null
null
(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol sodium
null
null
null
InChI=1S/C48H27NO3S/c1-4-15-39-31(9-1)32-24-21-29(27-44(32)52-39)28-19-22-30(23-20-28)49(37-13-8-18-42-45(37)35-10-2-5-16-40(35)50-42)38-14-7-12-33-34-25-26-43-46(48(34)53-47(33)38)36-11-3-6-17-41(36)51-43/h1-27H
BLYGSUTYPYFGCG-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)C4=CC=C(C=C4)N(C5=C6C7=CC=CC=C7OC6=CC=C5)C8=CC=CC9=C8SC1=C9C=CC2=C1C1=CC=CC=C1O2
C48H27NO3S
C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)C4=CC=C(C=C4)N(C5=C6C7=CC=CC=C7OC6=CC=C5)C8=CC=CC9=C8SC1=C9C=CC2=C1C1=CC=CC=C1O2
N-dibenzofuran-1-yl-N-(4-dibenzofuran-3-ylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-N-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}phenyl)-9-oxa-20-thiapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-18-amine
null
null
null
InChI=1S/C18H16NO2PS2/c1-12-16-11-24-22(23,14-9-7-13(20-2)8-10-14)21-18(16)15-5-3-4-6-17(15)19-12/h3-10H,11H2,1-2H3
BLYGYNYBRCVBKY-UHFFFAOYSA-N
COC1=CC=C(C=C1)[P]1(=S)OC2=C3C=CC=CC3=NC(C)=C2CS1
C18H16NO2PS2
null
null
2-(4-methoxyphenyl)-5-methyl-2H,4H-2λ⁵-[1,3,2]oxathiaphosphinino[5,6-c]quinoline-2-thione
null
null
null
InChI=1S/3C7H4N2O6.2Eu/c3*10-6(11)3-1-8-2-4(7(12)13)5(3)9(14)15;;/h3*1-2H,(H,10,11)(H,12,13);;
BLYJLIOMFAIKJG-UHFFFAOYSA-N
[Eu].[Eu].OC(=O)C1=CN=CC(C(O)=O)=C1[N](=O)=O.OC(=O)C1=CN=CC(C(O)=O)=C1[N](=O)=O.OC(=O)C1=CN=CC(C(O)=O)=C1[N](=O)=O
C21H12Eu2N6O18
null
null
tris(4-nitropyridine-3,5-dicarboxylic acid) dieuropium
null
null
null
InChI=1S/C26H27ClN8O5/c1-33(26(38)40-3)14-34-22-16(13-30-34)8-9-18(21(22)25(37)29-12-15-6-7-15)31-24(36)19-11-20(39-2)32-35(19)23-17(27)5-4-10-28-23/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3,(H,29,37)(H,31,36)
BLYKJKDODVNHAF-UHFFFAOYSA-N
COC(=O)N(C)CN1N=CC2=CC=C(NC(=O)C3=CC(OC)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NCC3CC3)=C12
C26H27ClN8O5
null
null
methyl N-({6-[1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-amido]-7-[(cyclopropylmethyl)carbamoyl]-1H-indazol-1-yl}methyl)-N-methylcarbamate
null
null
null
InChI=1S/C53H32N4O2/c1-2-11-43-41(36-30-37(52-55-46-14-4-7-17-49(46)58-52)32-38(31-36)53-56-47-15-5-8-18-50(47)59-53)28-27-40(42(43)10-1)35-21-19-33(20-22-35)34-23-25-39(26-24-34)57-48-16-6-3-12-44(48)45-13-9-29-54-51(45)57/h1-32H
BLYKMFVRGBVBQS-UHFFFAOYSA-N
O1C2=CC=CC=C2N=C1C1=CC(=CC(=C1)C1=NC2=CC=CC=C2O1)C1=CC=C(C2=CC=C(C=C2)C2=CC=C(C=C2)N2C3=CC=CC=C3C3=CC=CN=C23)C2=C1C=CC=C2
C53H32N4O2
O1C2=CC=CC=C2N=C1C1=CC(=CC(=C1)C1=NC2=CC=CC=C2O1)C1=CC=C(C2=CC=C(C=C2)C2=CC=C(C=C2)N2C3=CC=CC=C3C3=CC=CN=C23)C2=C1C=CC=C2
null
2-[3-(1,3-benzoxazol-2-yl)-5-[4-(4'-{9H-pyrido[2,3-b]indol-9-yl}-[1,1'-biphenyl]-4-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
null
null
null
InChI=1S/C20H22ClN3S2/c1-3-25-15-5-7-18-16(13-15)20(24-10-8-23(2)9-11-24)22-17-12-14(21)4-6-19(17)26-18/h4-7,12-13H,3,8-11H2,1-2H3
BLYWPOARSVYYNT-UHFFFAOYSA-N
CCSC1=CC=C2SC3=CC=C(Cl)C=C3N=C(N3CCN(C)CC3)C2=C1
C20H22ClN3S2
null
null
6-chloro-13-(ethylsulfanyl)-10-(4-methylpiperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene
null
null
null
InChI=1S/C49H41NSi/c1-51(2)43-21-9-8-18-39(43)46-42(20-10-22-44(46)51)50(36-25-23-33(24-26-36)32-13-4-3-5-14-32)41-28-27-40-45-37-17-7-6-15-34(37)31-35-16-11-29-49(47(35)45)30-12-19-38(41)48(40)49/h3-10,13-15,17-18,20-28,31H,11-12,16,19,29-30H2,1-2H3
BLYYDECKJLJBGO-UHFFFAOYSA-N
C[Si]1(C)C2=CC=CC=C2C2=C(C=CC=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2C3=C4C=CC=CC4=CC4=C3C3(CCC4)CCCC1=C23
C49H41NSi
null
null
N-{[1,1'-biphenyl]-4-yl}-N-{hexacyclo[11.8.1.1¹,¹⁴.0⁵,²².0⁷,¹².0¹⁸,²³]tricosa-5(22),6,8,10,12,14,16,18(23)-octaen-17-yl}-8,8-dimethyl-8-silatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-amine
null
null
null
InChI=1S/C11H8ClN3O3/c12-7-11-14-13-10(18-11)6-3-8-1-4-9(5-2-8)15(16)17/h1-6H,7H2/b6-3+
BLYZIHNJECZUEK-ZZXKWVIFSA-N
C1=CC(=CC=C1/C=C/C2=NN=C(O2)CCl)[N+](=O)[O-]
C11H8ClN3O3
C1=CC(=CC=C1C=CC2=NN=C(O2)CCl)[N+](=O)[O-]
2-(chloromethyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole
2-(chloromethyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole
null
null
null
InChI=1S/C35H29N7O16S2/c1-13(43)56-21-8-19-26(49)20(10-55-27(19)29(58-15(3)45)28(21)57-14(2)44)30(50)36-23(16-4-6-18(46)7-5-16)31(51)37-24-32(52)42-25(34(53)54)17(11-59-33(24)42)12-60-35-38-39-40-41(35)9-22(47)48/h4-8,10,23-24,33,46H,9,11-12H2,1-3H3,(H,36,50)(H,37,51)(H,47,48)(H,53,54)/t23-,24-,33-/m1/s1
BLZDKGVBANZFGB-NJQVLOCASA-N
[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)C1=COC2=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C=C2C1=O)C1=CC=C(O)C=C1)C(O)=O
C35H29N7O16S2
[H]C12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)C2NC(=O)C(NC(=O)C1=COC2=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C=C2C1=O)C1=CC=C(O)C=C1)C(O)=O
null
(6R,7R)-3-({[1-(carboxymethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-[(2R)-2-(4-hydroxyphenyl)-2-{[6,7,8-tris(acetyloxy)-4-oxo-4H-chromen-3-yl]formamido}acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C21H17O2S.K/c1-14-13-15(24(2,22)23)11-12-16(14)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;/h3-13H,1-2H3;/q-1;+1
BLZDWBRVTYOPPS-UHFFFAOYSA-N
[K+].CC1=C(C=CC(=C1)[S](C)(=O)=O)[C-]1C2=CC=CC=C2C2=CC=CC=C12
C21H17KO2S
null
null
potassium 9-(4-methanesulfonyl-2-methylphenyl)-9H-fluoren-9-ide
null
null
null
InChI=1S/C16H14N4O3S/c1-4-10-5-6-12(23-16-17-7-11(21-2)8-18-16)14(19-10)15-20-13(22-3)9-24-15/h4-9H,1H2,2-3H3
BLZDYEIXGMVYTH-UHFFFAOYSA-N
COC1=CSC(=N1)C1=C(OC2=NC=C(OC)C=N2)C=CC(C=C)=N1
C16H14N4O3S
null
null
2-{[6-ethenyl-2-(4-methoxy-1,3-thiazol-2-yl)pyridin-3-yl]oxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C12H11ClO/c1-8-10(7-14)3-2-9-4-5-11(13)6-12(8)9/h2-6,14H,7H2,1H3
BLZHQIFAOJLKBD-UHFFFAOYSA-N
CC1=C(CO)C=CC2=C1C=C(Cl)C=C2
C12H11ClO
null
null
(7-chloro-1-methylnaphthalen-2-yl)methanol
null
null
null
InChI=1S/C17H17N3OS2/c18-14-13-12(11-7-4-8-22-11)9-5-2-1-3-6-10(9)20-17(13)23-15(14)16(19)21/h4,7-8H,1-3,5-6,18H2,(H2,19,21)
BLZQQVKNGJZWIC-UHFFFAOYSA-N
C1CCC2=C(CC1)N=C3C(=C2C4=CC=CS4)C(=C(S3)C(=O)N)N
C17H17N3OS2
C1CCC2=C(CC1)N=C3C(=C2C4=CC=CS4)C(=C(S3)C(=O)N)N
6-amino-8-thiophen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
6-amino-8-(thiophen-2-yl)-4-thia-2-azatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002018","CHEMONTID:0004817","CHEMONTID:0000089","CHEMONTID:0001936","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:000...
null
null
InChI=1S/C21H28N2O2S/c1-5-21(18-14-10-7-11-15-18,23-26(25)20(2,3)4)19(24)22-16-17-12-8-6-9-13-17/h6-15,23H,5,16H2,1-4H3,(H,22,24)/t21-,26+/m1/s1
BLZUIVLIPJHNRB-RLWLMLJZSA-N
CC[C@](N[S@@](=O)C(C)(C)C)(C(=O)NCC1=CC=CC=C1)C1=CC=CC=C1
C21H28N2O2S
null
null
(2R)-N-benzyl-2-{[(S)-2-methylpropane-2-sulfinyl]amino}-2-phenylbutanamide
null
null
null
InChI=1S/C26H19N9O2S/c27-24-20-13-22(28-14-21(20)38-31-24)35-25(30-32-33-35)26(37)29-18-10-8-16(9-11-18)19-6-2-1-5-17(19)15-34-12-4-3-7-23(34)36/h1-14H,15H2,(H2,27,31)(H,29,37)
BLZWIEMXJQZZHU-UHFFFAOYSA-N
NC1=NSC2=CN=C(C=C12)N1N=NN=C1C(=O)NC1=CC=C(C=C1)C1=C(CN2C=CC=CC2=O)C=CC=C1
C26H19N9O2S
null
null
1-{3-amino-[1,2]thiazolo[5,4-c]pyridin-5-yl}-N-{2'-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-[1,1'-biphenyl]-4-yl}-1H-1,2,3,4-tetrazole-5-carboxamide
null
null
null
InChI=1S/C48H70N10O12S/c1-28(2)40(57-43(64)32(19-20-39(60)61)53-42(63)33(21-24-71-3)52-41(62)31(50)27-38(51)59)46(67)55-35(25-29-13-6-4-7-14-29)44(65)56-36(26-30-15-8-5-9-16-30)47(68)58-23-12-18-37(58)45(66)54-34(48(69)70)17-10-11-22-49/h4-9,13-16,28,31-37,40H,10-12,17-27,49-50H2,1-3H3,(H2,51,59)(H,52,62)(H,53,63)(H,54...
BLZXANKDAYCBAN-YXZKUAHMSA-N
CSCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(O)=O
C48H70N10O12S
null
null
(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-4-carboxybutanamido]-3-methylbutanamido]-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}hexanoic acid
null
null
null
InChI=1S/C22H21ClF2N2O4/c1-12(2)27-20(31-22(24)25)13(3)19(26-27)14-8-9-18(17(23)10-14)30-11-15-6-4-5-7-16(15)21(28)29/h4-10,12,22H,11H2,1-3H3,(H,28,29)
BLZXKTUBHGFPRK-UHFFFAOYSA-N
CC(C)N1N=C(C(C)=C1OC(F)F)C1=CC(Cl)=C(OCC2=C(C=CC=C2)C(O)=O)C=C1
C22H21ClF2N2O4
null
null
2-({2-chloro-4-[5-(difluoromethoxy)-4-methyl-1-(propan-2-yl)-1H-pyrazol-3-yl]phenoxy}methyl)benzoic acid
null
null
null
InChI=1S/C19H18F3N5OS/c1-3-13(25-18-26-14(9-28-2)12(8-23)17(24)27-18)16-6-10-4-5-11(19(20,21)22)7-15(10)29-16/h4-7,13H,3,9H2,1-2H3,(H3,24,25,26,27)
BLZZZBACTRCERW-UHFFFAOYSA-N
CCC(NC1=NC(N)=C(C#N)C(COC)=N1)C1=CC2=CC=C(C=C2S1)C(F)(F)F
C19H18F3N5OS
null
null
4-amino-6-(methoxymethyl)-2-({1-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl}amino)pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C12H15Cl3N2.ClH/c1-16(8-17-4-2-3-5-17)12-10(14)6-9(13)7-11(12)15;/h6-7H,2-5,8H2,1H3;1H
BMACBALOEQPDJK-UHFFFAOYSA-N
Cl.CN(CN1CCCC1)C1=C(Cl)C=C(Cl)C=C1Cl
C12H16Cl4N2
null
null
2,4,6-trichloro-N-methyl-N-[(pyrrolidin-1-yl)methyl]aniline hydrochloride
null
null
null
InChI=1S/C56H44N2O3S/c59-40-41-23-29-48(30-24-41)58(47-21-11-4-12-22-47)49-31-25-46(26-32-49)56-57-52-36-35-51(39-53(52)62-56)61-38-14-13-37-60-50-33-27-45(28-34-50)55(44-19-9-3-10-20-44)54(42-15-5-1-6-16-42)43-17-7-2-8-18-43/h1-12,15-36,39-40H,13-14,37-38H2
BMAFFNDMKLFFCI-UHFFFAOYSA-N
O=CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC2=CC=C(OCCCCOC3=CC=C(C=C3)C(=C(C3=CC=CC=C3)C3=CC=CC=C3)C3=CC=CC=C3)C=C2S1
C56H44N2O3S
C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCCCOC4=CC5=C(C=C4)N=C(S5)C6=CC=C(C=C6)N(C7=CC=CC=C7)C8=CC=C(C=C8)C=O)C9=CC=CC=C9
4-(N-[4-[6-[4-[4-(1,2,2-triphenylethenyl)phenoxy]butoxy]-1,3-benzothiazol-2-yl]phenyl]anilino)benzaldehyde
4-{phenyl[4-(6-{4-[4-(1,2,2-triphenylethenyl)phenoxy]butoxy}-1,3-benzothiazol-2-yl)phenyl]amino}benzaldehyde
null
null
null
InChI=1S/C23H17FIN7O3S/c1-2-36(34,35)23-21(29-20-4-3-14(11-31(20)23)18-5-7-27-12-28-18)32-13-30(8-6-26)19-10-17(25)16(24)9-15(19)22(32)33/h3-5,7,9-12H,2,8,13H2,1H3
BMAGPSDUGZPEMW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=NC=NC=C1)N1CN(CC#N)C2=CC(I)=C(F)C=C2C1=O
C23H17FIN7O3S
null
null
2-{3-[3-(ethanesulfonyl)-6-(pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-6-fluoro-7-iodo-4-oxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetonitrile
null
null
null
InChI=1S/C58H41NO/c1-57(49-23-9-3-16-42(49)43-17-4-10-24-50(43)57)38-30-34-40(35-31-38)59(53-27-13-7-20-46(53)47-22-15-29-55-56(47)48-21-8-14-28-54(48)60-55)41-36-32-39(33-37-41)58(2)51-25-11-5-18-44(51)45-19-6-12-26-52(45)58/h3-37H,1-2H3
BMAICHNNEXHMKH-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1(C)C2=CC=CC=C2C2=CC=CC=C12)C1=C(C=CC=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
C58H41NO
null
null
4-(9-methyl-9H-fluoren-9-yl)-N-[4-(9-methyl-9H-fluoren-9-yl)phenyl]-N-(2-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)aniline
null
null
null
InChI=1S/C20H16ClF4NO2/c1-2-19(27)28-6-5-13(14-4-3-12(21)9-16(14)22)15(10-26)11-7-17(23)20(25)18(24)8-11/h3-4,7-9,13,15H,2,5-6H2,1H3/t13-,15-/m1/s1
BMANQWVEGSNUMN-UKRRQHHQSA-N
CCC(=O)OCC[C@@H]([C@H](C#N)C1=CC(F)=C(F)C(F)=C1)C1=C(F)C=C(Cl)C=C1
C20H16ClF4NO2
null
null
(3S,4S)-3-(4-chloro-2-fluorophenyl)-4-cyano-4-(3,4,5-trifluorophenyl)butyl propanoate
null
null
null
InChI=1S/C13H15N3O3/c1-7-2-5-9-11(12(7)16(18)19)14-6-10(8-3-4-8)15-13(9)17/h2,5,8,10,14H,3-4,6H2,1H3,(H,15,17)
BMANRWUKHCPCNX-UHFFFAOYSA-N
CC1=CC=C2C(NCC(NC2=O)C2CC2)=C1[N](=O)=O
C13H15N3O3
null
null
3-cyclopropyl-8-methyl-9-nitro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
null
null
null
InChI=1S/C26H32N4O2/c31-23-7-5-21(6-8-23)28-25(32)29-26(11-2-12-26)13-16-30-15-1-3-22(30)18-19-4-9-24-20(17-19)10-14-27-24/h4-10,14,17,22,27,31H,1-3,11-13,15-16,18H2,(H2,28,29,32)
BMARHYQRNIZFIJ-UHFFFAOYSA-N
OC1=CC=C(NC(=O)NC2(CCN3CCCC3CC3=CC=C4NC=CC4=C3)CCC2)C=C1
C26H32N4O2
null
null
1-(4-hydroxyphenyl)-3-[1-(2-{2-[(1H-indol-5-yl)methyl]pyrrolidin-1-yl}ethyl)cyclobutyl]urea
null
null
null
InChI=1S/C12H12Cl2FN3/c1-3-16-12-10(11(14)17-18(12)2)8-5-4-7(15)6-9(8)13/h4-6,16H,3H2,1-2H3
BMAVJNABHSMJEE-UHFFFAOYSA-N
CCNC1=C(C(Cl)=NN1C)C1=C(Cl)C=C(F)C=C1
C12H12Cl2FN3
null
null
3-chloro-4-(2-chloro-4-fluorophenyl)-N-ethyl-1-methyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C10H9Cl7/c11-4-2-3(5(12)6(4)13)10(17)1-9(2,16)7(14)8(10)15/h2-8H,1H2
BMAXSGZQSOMFQV-UHFFFAOYSA-N
ClC1C(Cl)C2C(C1Cl)C1(Cl)CC2(Cl)C(Cl)C1Cl
C10H9Cl7
null
null
1,3,4,5,7,8,9-heptachlorotricyclo[5.2.1.0²,⁶]decane
null
null
null
InChI=1S/C8H9Cl2NO/c1-11(2,12)8-6(9)4-3-5-7(8)10/h3-5H,1-2H3
BMAYKVJVTQVBJS-UHFFFAOYSA-N
C[N](C)(=O)C1=C(Cl)C=CC=C1Cl
C8H9Cl2NO
null
null
N-(2,6-dichlorophenyl)-N-methylmethanamine oxide
null
null
null
InChI=1S/C18H22N2O4/c21-15(11-12-8-9-12)19-16(13-5-2-1-3-6-13)17(22)20-10-4-7-14(20)18(23)24/h1-3,5-6,12,14,16H,4,7-11H2,(H,19,21)(H,23,24)/t14-,16+/m0/s1
BMAYLZTZJSFFAK-GOEBONIOSA-N
OC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)CC1CC1)C1=CC=CC=C1
C18H22N2O4
null
null
(2S)-1-[(2R)-2-(2-cyclopropylacetamido)-2-phenylacetyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C28H36N2O7S/c1-5-12-30(38(33,34)6-2)14-13-29-18-22(19-7-9-23-20(16-19)11-15-37-23)26(28(31)32)27(29)21-8-10-24(35-3)25(17-21)36-4/h7-11,15-17,22,26-27H,5-6,12-14,18H2,1-4H3,(H,31,32)/t22-,26-,27+/m1/s1
BMBCNLBBSNOERS-XCRWMPKNSA-N
CCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC(OC)=C(OC)C=C1)C(O)=O)C1=CC=C2OC=CC2=C1)[S](=O)(=O)CC
C28H36N2O7S
null
null
(2R,3R,4S)-4-(1-benzofuran-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-(N-propylethanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C17H14BrN5OS/c1-10-14(16(24)22-12-5-2-4-11(18)8-12)15(13-6-3-7-25-13)23-17(21-10)19-9-20-23/h2-9,15H,1H3,(H,22,24)(H,19,20,21)
BMBCZSCJQGEZHU-UHFFFAOYSA-N
CC1=C(C(N2N=CNC2=N1)C1=CC=CS1)C(=O)NC1=CC(Br)=CC=C1
C17H14BrN5OS
null
null
N-(3-bromophenyl)-5-methyl-7-(thiophen-2-yl)-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
null
null
null
InChI=1S/6C16H36N.O4Si.2H2O.30O.10W/c6*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*5-16H2,1-4H3;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q6*+1;-4;;;;;;;;;;;;;;;;;16*-2;4*+2;6*+4/p-2
BMBDKXHOWPJFGO-UHFFFAOYSA-L
O=[W++]123(=O)[OH-][W+4]456(=O)[O--][W+4]78(=O)([O--][W+4]9%10(=O)([O--]4)[O--][W++]4(=O)(=O)([O--][W++]%11%12(=O)(=O)[OH-][W+4]%13%14(=O)([O--][W+4]%15%16(=O)([O--][W+4]%17(=O)([O--]%13)([O--][W++](=O)(=O)([O--]1)([O--]%15)[O-]2[Si]([O-]4%11)([O-]579)[O-]%14%16%17)[O--]6)[O--]%12)[O--]%10)[O--]8)[O--]3.CCCC[N+](CCCC)(...
C96H218N6O36SiW10
null
null
1,3,5,7,9,9,11,11,15,15,17,17,19,22-tetradecaoxo-2λ³,4,6λ³,8,10,12,14,16,18,20,21,23,24,25,26,27,28,29,30,31,32,33-docosaoxa-13-sila-1,3,5,7,9,11,15,17,19,22-decatungstaoctadecacyclo[9.9.3.1¹,³.1¹,¹⁵.1³,¹¹.1³,²².1⁵,⁷.1⁵,⁹.1⁵,¹⁹.1⁷,¹⁷.1⁷,¹⁹.1¹⁵,²².0²,¹³.0²,²².0⁶,¹³.0⁶,¹⁹.0⁹,¹².0¹⁴,¹⁷]tritriacontane-1,1,1,1,3,3,3,3,5,5,5...
null
null
null
InChI=1S/C50H56N8O8/c1-32(2)25-41-50(64)58-24-23-57(49(63)40-29-51-21-22-52-40)30-42(58)47(61)54-36(26-33-11-6-5-7-12-33)31-66-43-18-17-35-14-8-9-16-38(35)45(43)48(62)55-39(28-44(59)56(41)3)46(60)53-20-19-34-13-10-15-37(27-34)65-4/h5-18,21-22,27,29,32,36,39,41-42H,19-20,23-26,28,30-31H2,1-4H3,(H,53,60)(H,54,61)(H,55,62...
BMBKTNKYKALGFS-CMJHXFNCSA-N
[H][C@]12CN(CCN1C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](NC(=O)C1=C3C=CC=CC3=CC=C1OC[C@@H](CC1=CC=CC=C1)NC2=O)C(=O)NCCC1=CC(OC)=CC=C1)C(=O)C1=NC=CN=C1
C50H56N8O8
null
null
(4R,7R,14S,18S)-4-benzyl-N-[2-(3-methoxyphenyl)ethyl]-15-methyl-14-(2-methylpropyl)-6,13,16,20-tetraoxo-9-(pyrazine-2-carbonyl)-2-oxa-5,9,12,15,19-pentaazatetracyclo[19.8.0.0⁷,¹².0²²,²⁷]nonacosa-1(29),21,23,25,27-pentaene-18-carboxamide
null
null
null
InChI=1S/C19H13Cl3N4O/c1-10-7-15(24-14-6-4-3-5-12(10)14)16-17(21)25-19(22)26(16)18-13(20)8-11(27-2)9-23-18/h3-9H,1-2H3
BMBMYKVSWBGFLD-UHFFFAOYSA-N
COC1=CC(Cl)=C(N=C1)N1C(Cl)=NC(Cl)=C1C1=NC2=C(C=CC=C2)C(C)=C1
C19H13Cl3N4O
null
null
2-[2,4-dichloro-1-(3-chloro-5-methoxypyridin-2-yl)-1H-imidazol-5-yl]-4-methylquinoline
null
null
null
InChI=1S/C26H18F4N6O5S/c1-40-24-15-3-5-22(37)36-23(15)16(11-32-24)14-2-4-21(41-26(28,29)30)20(10-14)35-25-33-12-17-18(27)8-13(9-19(17)34-25)6-7-42(31,38)39/h2-12H,1H3,(H,36,37)(H2,31,38,39)(H,33,34,35)/b7-6+
BMBOIBKDNXGDIR-VOTSOKGWSA-N
COC1=NC=C(C2=C1C=CC(=O)N2)C3=CC(=C(C=C3)OC(F)(F)F)NC4=NC=C5C(=CC(=CC5=N4)/C=C/S(=O)(=O)N)F
C26H18F4N6O5S
COC1=NC=C(C2=C1C=CC(=O)N2)C3=CC(=C(C=C3)OC(F)(F)F)NC4=NC=C5C(=CC(=CC5=N4)C=CS(=O)(=O)N)F
(E)-2-[5-fluoro-2-[5-(5-methoxy-2-oxo-1H-1,6-naphthyridin-8-yl)-2-(trifluoromethoxy)anilino]quinazolin-7-yl]ethenesulfonamide
(E)-2-(5-fluoro-2-{[5-(5-methoxy-2-oxo-1,2-dihydro-1,6-naphthyridin-8-yl)-2-(trifluoromethoxy)phenyl]amino}quinazolin-7-yl)ethene-1-sulfonamide
null
null
null
InChI=1S/C12H18O/c1-5-8-12(3,4)11-10(6-2)7-9-13-11/h5,11H,1-2,7-9H2,3-4H3
BMBPSVGGGCCWHF-UHFFFAOYSA-N
CC(C)(CC=C)C1OCCC1=C=C
C12H18O
null
null
3-ethenylidene-2-(2-methylpent-4-en-2-yl)oxolane
null
null
null
InChI=1S/C21H18F4N4O6S/c1-9(2)17(18(32)27-12(8-30)19(33)34)36-14-5-13(11(22)4-10(14)7-26)29-16(31)6-15(21(23,24)25)28(3)20(29)35/h4-6,12,30H,8H2,1-3H3,(H,27,32)(H,33,34)/t12-/m0/s1
BMBRVGRFWZCNHO-LBPRGKRZSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SC(=C(C)C)C(=O)N[C@@H](CO)C(O)=O)=C(C=C1F)C#N
C21H18F4N4O6S
null
null
(2S)-2-[2-({2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-3-methylbut-2-enamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C20H17F3N8O2S2/c1-13-5-3-7-16(30-19(32)29(2)27-28-30)15(13)12-34-18(35-14-6-4-9-24-11-14)26-31-17(8-10-25-31)33-20(21,22)23/h3-11H,12H2,1-2H3
BMBWYRGWNUGLDD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(SC2=CN=CC=C2)=NN2N=CC=C2OC(F)(F)F)C(C)=CC=C1
C20H17F3N8O2S2
null
null
1-methyl-4-[3-methyl-2-({[(pyridin-3-ylsulfanyl)({[5-(trifluoromethoxy)-1H-pyrazol-1-yl]imino})methyl]sulfanyl}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C53H87N15O18/c1-23(2)18-32(44(77)63-35(21-38(56)73)48(81)67-41(26(7)69)50(83)65-36(22-39(74)75)46(79)60-31(52(85)86)10-9-17-59-53(57)58)62-45(78)34(20-28-11-13-29(71)14-12-28)64-51(84)42(27(8)70)68-49(82)40(25(5)6)66-47(80)33(19-24(3)4)61-43(76)30(54)15-16-37(55)72/h11-14,23-27,30-36,40-42,69-71H,9-10,15-22,54...
BMBXDYJKKTYOBA-LYEUPSOFSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C53H87N15O18
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]-3-carboxypropanamido]-5-carbamimidamidopentano...
null
null
null
InChI=1S/C30H38N4O4/c1-3-5-7-8-11-25-28(30(35)36)24(22-12-13-26-27(18-22)38-21-37-26)20-34(25)17-16-33(15-6-4-2)29-23(19-31)10-9-14-32-29/h3,5,9-10,12-14,18,24-25,28H,4,6-8,11,15-17,20-21H2,1-2H3,(H,35,36)/b5-3+/t24-,25+,28-/m1/s1
BMBXEXHCZIMVOJ-AYTFGJCDSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1CCC\C=C\C)C(O)=O)C1=CC=C2OCOC2=C1)C1=C(C=CC=N1)C#N
C30H38N4O4
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[butyl(3-cyanopyridin-2-yl)amino]ethyl}-2-[(4E)-hex-4-en-1-yl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C33H26F2N2O3S/c1-18-12-19(2)14-22(13-18)32-36-17-25(33(40)37(32)27-11-10-23(34)16-26(27)35)30(39)28-29(38)20-8-9-21(15-20)31(28)41-24-6-4-3-5-7-24/h3-7,10-14,16-17,20-21H,8-9,15H2,1-2H3
BMBZOIKQAVNGAK-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1)C1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=C(F)C=C(F)C=C1
C33H26F2N2O3S
null
null
3-(2,4-difluorophenyl)-2-(3,5-dimethylphenyl)-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H26N6O2/c1-28(2)16-24(32)29(3)20-9-7-17(8-10-20)12-23(31)22-13-19(15-26)27-30(22)21-6-4-5-18(11-21)14-25/h4-11,13H,12,14,16,25H2,1-3H3
BMCAAACIFKQHPO-UHFFFAOYSA-N
CN(C)CC(=O)N(C)C1=CC=C(CC(=O)C2=CC(=NN2C2=CC(CN)=CC=C2)C#N)C=C1
C24H26N6O2
CN(C)CC(=O)N(C)C1=CC=C(CC(=O)C2=CC(=NN2C2=CC(CN)=CC=C2)C#N)C=C1
null
N-[4-(2-{1-[3-(aminomethyl)phenyl]-3-cyano-1H-pyrazol-5-yl}-2-oxoethyl)phenyl]-2-(dimethylamino)-N-methylacetamide
null
null
null
InChI=1S/C18H15F4N5O3S/c1-9(18(20,21)22)26-31(29,30)17-14-12(5-6-24-14)15(27(17)2)16(28)25-11-3-4-13(19)10(7-11)8-23/h3-7,9,24,26H,1-2H3,(H,25,28)/t9-/m1/s1
BMCAGYSUPWSFIN-SECBINFHSA-N
C[C@@H](N[S](=O)(=O)C1=C2NC=CC2=C(N1C)C(=O)NC1=CC(C#N)=C(F)C=C1)C(F)(F)F
C18H15F4N5O3S
null
null
N-(3-cyano-4-fluorophenyl)-5-methyl-6-{[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl}-1H,5H-pyrrolo[3,4-b]pyrrole-4-carboxamide
null
null
null
InChI=1S/C19H19Br2O3P/c1-3-23-25(22,24-4-2)12-13-9-10-16-17(11-13)19(21)15-8-6-5-7-14(15)18(16)20/h5-11H,3-4,12H2,1-2H3
BMCBTVJYQDADBQ-UHFFFAOYSA-N
CCO[P](=O)(CC1=CC2=C(C=C1)C(Br)=C1C=CC=CC1=C2Br)OCC
C19H19Br2O3P
null
null
diethyl [(9,10-dibromoanthracen-2-yl)methyl]phosphonate
null
null
null
InChI=1S/C24H18ClFN2O4/c1-32-20-7-3-6-19(29)21(20)22(30)18-13-27-23(14-8-10-15(25)11-9-14)28(24(18)31)17-5-2-4-16(26)12-17/h2,4-5,8-13H,3,6-7H2,1H3
BMCCHKUQCDJEAB-UHFFFAOYSA-N
COC1=C(C(=O)C2=CN=C(N(C3=CC(F)=CC=C3)C2=O)C2=CC=C(Cl)C=C2)C(=O)CCC1
C24H18ClFN2O4
null
null
2-(4-chlorophenyl)-3-(3-fluorophenyl)-5-(2-methoxy-6-oxocyclohex-1-ene-1-carbonyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C16H19N5O3S/c1-2-17-16(24)21-8-10-11(9-21)19-20-15(10)18-14(23)6-5-12(22)13-4-3-7-25-13/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,24)(H2,18,19,20,23)
BMCCSFVSCSMBTP-UHFFFAOYSA-N
CCNC(=O)N1CC2=C(C1)NN=C2NC(=O)CCC(=O)C3=CC=CS3
C16H19N5O3S
CCNC(=O)N1CC2=C(C1)NN=C2NC(=O)CCC(=O)C3=CC=CS3
N-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxamide
N-ethyl-3-[4-oxo-4-(thiophen-2-yl)butanamido]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
null
{"ca":1,"cn":1,"ep":2,"jp":4,"us":4,"wo":2}
null
InChI=1S/C55H35N5/c1-4-17-36(18-5-1)41-31-42(37-19-6-2-7-20-37)33-43(32-41)55-57-53(38-21-8-3-9-22-38)56-54(58-55)40-24-16-25-44(34-40)59-48-29-14-15-30-49(48)60-47-28-13-12-27-46(47)51-45-26-11-10-23-39(45)35-50(59)52(51)60/h1-35H
BMCLNLDEMFQILL-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC(=C1)N1C2=C3N(C4=CC=CC=C4C3=C3C=CC=CC3=C2)C2=CC=CC=C12
C55H35N5
null
null
17-[3-(4-phenyl-6-{5-phenyl-[1,1'-biphenyl]-3-yl}-1,3,5-triazin-2-yl)phenyl]-1,17-diazahexacyclo[14.7.1.0²,⁷.0⁸,²⁴.0⁹,¹⁴.0¹⁸,²³]tetracosa-2,4,6,8,10,12,14,16(24),18,20,22-undecaene
null
null
null
InChI=1S/C21H17ClFIN2O2/c1-5-17-18(14-7-6-12(22)8-11(14)2)20(26(3)25-17)21(27)19-15(23)9-13(28-4)10-16(19)24/h1,6-10,21,27H,2-4H3
BMCRMYWPJWRBTE-UHFFFAOYSA-N
COC1=CC(F)=C(C(O)C2=C(C(=NN2C)C#C)C2=C(C)C=C(Cl)C=C2)C(I)=C1
C21H17ClFIN2O2
null
null
[4-(4-chloro-2-methylphenyl)-3-ethynyl-1-methyl-1H-pyrazol-5-yl](2-fluoro-6-iodo-4-methoxyphenyl)methanol
null
null
null
InChI=1S/C20H17BrN2O2S/c1-12-5-7-14(8-6-12)26(24,25)23-11-13-9-15(13)16-10-17-18(21)3-2-4-19(17)22-20(16)23/h2-8,10,13,15H,9,11H2,1H3
BMCVMCBTCSXOKS-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1CC2CC2C2=CC3=C(Br)C=CC=C3N=C12
C20H17BrN2O2S
null
null
7-bromo-15-(4-methylbenzenesulfonyl)-2,15-diazatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1,3,5,7,9-pentaene
null
null
null
InChI=1S/C24H33N5O5/c1-24(2)12-18(30)21(19(31)13-24)22(32)17-14-26-20(8-5-11-27-34-3)29(23(17)33)16-7-4-6-15(28-25)9-10-16/h11,14,16,30H,4-10,12-13,25H2,1-3H3
BMCVMLPHUZGBRS-UHFFFAOYSA-N
CON=CCCC1=NC=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C(=O)N1C1CCCC(CC1)=NN
C24H33N5O5
null
null
3-(4-hydrazinylidenecycloheptyl)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-2-[3-(methoxyimino)propyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H31N3O2S/c1-3-24-17-7-5-13-25(22(26)15-17)18-8-4-9-19(16-18)27-20(11-12-23-2)21-10-6-14-28-21/h4,6,8-10,14,16-17,20,23-24H,3,5,7,11-13,15H2,1-2H3/t17-,20+/m1/s1
BMCYIIKWVAAGTB-XLIONFOSSA-N
CCN[C@@H]1CCCN(C(=O)C1)C2=CC(=CC=C2)O[C@@H](CCNC)C3=CC=CS3
C22H31N3O2S
CCNC1CCCN(C(=O)C1)C2=CC(=CC=C2)OC(CCNC)C3=CC=CS3
(4R)-4-(ethylamino)-1-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]azepan-2-one
(4R)-4-(ethylamino)-1-{3-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]phenyl}azepan-2-one
null
null
null
InChI=1S/C19H20O5/c1-14(2)24-19(21)16-5-9-18(10-6-16)23-12-11-22-17-7-3-15(13-20)4-8-17/h3-10,13-14H,11-12H2,1-2H3
BMCZYNIRQPJZRO-UHFFFAOYSA-N
CC(C)OC(=O)C1=CC=C(OCCOC2=CC=C(C=O)C=C2)C=C1
C19H20O5
null
null
propan-2-yl 4-[2-(4-formylphenoxy)ethoxy]benzoate
null
null
null
InChI=1S/C25H25Cl2FO4/c1-3-14-4-5-15(17-6-7-19(26)21(27)22(17)28)12-18(14)20-23(29)25(13-32-24(20)30)10-8-16(31-2)9-11-25/h4-7,12,16,29H,3,8-11,13H2,1-2H3
BMDBJHJMDBZWHL-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=C(F)C(Cl)=C(Cl)C=C1)C1=C(O)C2(CCC(CC2)OC)COC1=O
C25H25Cl2FO4
null
null
4-{3',4'-dichloro-4-ethyl-2'-fluoro-[1,1'-biphenyl]-3-yl}-5-hydroxy-9-methoxy-2-oxaspiro[5.5]undec-4-en-3-one
null
null
null
InChI=1S/C16H29N3O2/c1-4-6-7-8-9-10-11-12-13-19-14(3)15(17-18-19)16(20)21-5-2/h4-13H2,1-3H3
BMDCHZQPEXVQGZ-UHFFFAOYSA-N
CCCCCCCCCCN1N=NC(C(=O)OCC)=C1C
C16H29N3O2
CCCCCCCCCCN1C(=C(N=N1)C(=O)OCC)C
ethyl 1-decyl-5-methyltriazole-4-carboxylate
ethyl 1-decyl-5-methyl-1H-1,2,3-triazole-4-carboxylate
{"alternativeParents":["CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C21H21N5O3/c27-20(7-6-15-4-2-1-3-5-15)25-11-9-17(13-25)26-14-19(23-24-26)18-12-16(21(28)29)8-10-22-18/h1-5,8,10,12,14,17H,6-7,9,11,13H2,(H,28,29)
BMDGMELYSLPYAP-UHFFFAOYSA-N
OC(=O)C1=CC=NC(=C1)C1=CN(N=N1)C1CCN(C1)C(=O)CCC1=CC=CC=C1
C21H21N5O3
O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)C3)nn2)c1
2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
2-{1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}pyridine-4-carboxylic acid
{"alternativeParents":["CHEMONTID:0002414","CHEMONTID:0003023","CHEMONTID:0002279","CHEMONTID:0000099","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
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