SMILES for DNA topoisomerase 2-beta

70 SMILES Strings for DNA topoisomerase 2-beta

Compound Name

SMILES String

CC(=O)N[C@H]1CC[C@@H](CC1)n1nc2c(cn(C3CC3)c3c(F)c(c(F)cc23)-c2cc(C)nc(C)c2)c1=O |wU:4.3,wD:7.10,(17.78,3.27,;17.01,1.94,;17.78,.61,;15.47,1.94,;14.7,.61,;15.47,-.73,;14.7,-2.05,;13.17,-2.05,;12.37,-.73,;13.16,.61,;12.4,-3.39,;10.88,-3.55,;10.55,-5.06,;11.88,-5.83,;11.88,-7.37,;10.55,-8.14,;10.55,-9.68,;9.78,-11.02,;11.32,-11.01,;9.22,-7.37,;7.89,-8.14,;7.89,-9.68,;6.56,-7.37,;6.56,-5.83,;5.21,-5.06,;7.89,-5.06,;9.22,-5.83,;5.23,-8.14,;5.23,-9.68,;3.9,-10.45,;3.9,-11.99,;2.55,-9.68,;2.55,-8.14,;1.2,-7.35,;3.88,-7.37,;13.04,-4.78,;14.54,-5.09,)|

BDBM50286498

CC(=O)N[C@H]1CC[C@H](CC1)n1nc2c(cn(C3CC3)c3c(F)c(c(F)cc23)-c2cc(C)nc(C)c2)c1=O |wU:7.10,4.3,(17.78,3.27,;17.01,1.94,;17.78,.61,;15.47,1.94,;14.7,.61,;15.47,-.73,;14.7,-2.05,;13.17,-2.05,;12.37,-.73,;13.16,.61,;12.4,-3.39,;10.88,-3.55,;10.55,-5.06,;11.88,-5.83,;11.88,-7.37,;10.55,-8.14,;10.55,-9.68,;9.78,-11.02,;11.32,-11.01,;9.22,-7.37,;7.89,-8.14,;7.89,-9.68,;6.56,-7.37,;6.56,-5.83,;5.21,-5.06,;7.89,-5.06,;9.22,-5.83,;5.23,-8.14,;5.23,-9.68,;3.9,-10.45,;3.9,-11.99,;2.55,-9.68,;2.55,-8.14,;1.2,-7.35,;3.88,-7.37,;13.04,-4.78,;14.54,-5.09,)|

BDBM50586361

CC(C(C)N1CC(=O)NC(=O)C1)N1CCNC(=O)C1

BDBM50471428

CC(N(O)C(=O)c1ccccc1-c1ccccc1C(O)=O)c1ccc(cc1)N1CCN(CC1)c1ccccc1

BDBM50471423

CC(N(O)C(=O)c1ccccc1-c1ccccc1C(O)=O)c1ccc2Sc3ccccc3Nc2c1

BDBM50471426

CC(N(O)C(=O)c1ccccc1-c1ccccc1C(O)=O)c1ccc2c(ccc3ccccc23)c1

BDBM50471425

CC(N(O)C(=O)c1ccccc1-c1ccccc1C(O)=O)c1ccc2oc(cc2c1)-c1ccccc1

BDBM50471427

CC(N(O)C(=O)c1ccccc1-c1ccccc1C(O)=O)c1ccccc1

BDBM50286489

CC1CCC(CC1)n1nc2c(cn(C3CC3)c3c(F)c(c(F)cc23)-c2cc(C)nc(C)c2)c1=O |(16.12,-2.01,;15.35,-3.34,;13.81,-3.34,;13.03,-4.69,;13.82,-6,;15.35,-6,;16.12,-4.69,;13.05,-7.35,;11.53,-7.5,;11.21,-9.01,;12.54,-9.78,;12.54,-11.32,;11.21,-12.09,;11.21,-13.63,;10.44,-14.98,;11.98,-14.96,;9.88,-11.32,;8.55,-12.09,;8.55,-13.63,;7.21,-11.32,;7.21,-9.78,;5.86,-9.01,;8.55,-9.01,;9.88,-9.78,;5.88,-12.09,;5.88,-13.63,;4.55,-14.4,;4.56,-15.94,;3.2,-13.63,;3.2,-12.09,;1.85,-11.3,;4.53,-11.32,;13.7,-8.73,;15.2,-9.05,)|

BDBM50229970

CC1CN(CCN1)c1c(F)cc2c3c1OCc1csc(c(C(O)=O)c2=O)n31

BDBM50045004

CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O

BDBM50229966

CC1COc2c(N3CCNCC3)c(F)cc3c2n1cc(C(O)=O)c3=O

BDBM50286487

CCOC(=O)Cn1nc2c(cn(C3CC3)c3c(F)c(c(F)cc23)-c2cc(C)nc(C)c2)c1=O

BDBM50135927

CCOC(=O)c1cn(CC)c2cc(N3CCN(CC3)C(=O)c3ccc(cc3F)N3C[C@H](CNC(C)=O)OC3=O)c(F)cc2c1=O

BDBM50045000

CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1

BDBM21691

CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12

BDBM50520633

CN(C)CCCNc1ccc(NCCCN(C)C)c2C(=O)c3cc(ccc3C(=O)c12)C(=O)Nc1ccc(cc1)S(C)(=O)=O

BDBM50286501

CN(C)CCCn1nc2c(cn(C3CC3)c3c(F)c(c(F)cc23)-c2cc(C)nc(C)c2)c1=O

BDBM50520636

CN(C)CCNc1ccc(NCCN(C)C)c2C(=O)c3cc(ccc3C(=O)c12)C(=O)Nc1ccc(cc1)S(C)(=O)=O

BDBM50286486

CN(C)CCn1nc2c(cn(C3CC3)c3c(F)c(c(F)cc23)-c2cc(C)nc(C)c2)c1=O

BDBM50286488

CN(C)[C@H]1CC[C@@H](CC1)n1nc2c(cn(C3CC3)c3c(F)c(c(F)cc23)-c2cc(C)nc(C)c2)c1=O |wU:6.9,wD:3.2,(17.41,1.96,;15.87,1.96,;15.1,3.29,;15.1,.63,;13.56,.63,;12.79,-.71,;13.58,-2.03,;15.1,-2.03,;15.87,-.71,;12.81,-3.37,;11.29,-3.52,;10.97,-5.04,;12.3,-5.81,;12.3,-7.35,;10.97,-8.12,;10.97,-9.66,;10.2,-11,;11.74,-10.99,;9.64,-7.35,;8.31,-8.12,;8.31,-9.66,;6.96,-7.35,;6.96,-5.81,;5.62,-5.04,;8.31,-5.04,;9.64,-5.81,;5.63,-8.12,;4.29,-7.35,;2.96,-8.12,;1.61,-7.33,;2.96,-9.66,;4.3,-10.43,;4.32,-11.97,;5.63,-9.66,;13.45,-4.76,;14.96,-5.07,)|

BDBM50286494

CN(C)[C@H]1CC[C@H](CC1)n1nc2c(cn(C3CC3)c3c(F)c(c(F)cc23)-c2cc(C)nc(C)c2)c1=O |wU:6.9,3.2,(17.41,1.96,;15.87,1.96,;15.1,3.29,;15.1,.63,;15.87,-.71,;15.1,-2.03,;13.58,-2.03,;12.79,-.71,;13.56,.63,;12.81,-3.37,;11.29,-3.52,;10.97,-5.04,;12.3,-5.81,;12.3,-7.35,;10.97,-8.12,;10.97,-9.66,;10.2,-11,;11.74,-10.99,;9.64,-7.35,;8.31,-8.12,;8.31,-9.66,;6.96,-7.35,;6.96,-5.81,;5.62,-5.04,;8.31,-5.04,;9.64,-5.81,;5.63,-8.12,;4.29,-7.35,;2.96,-8.12,;1.61,-7.33,;2.96,-9.66,;4.3,-10.43,;4.32,-11.97,;5.63,-9.66,;13.45,-4.76,;14.96,-5.07,)|

BDBM50554356

CN(C)c1ccc(Nc2nc(nc3CCC(N)Cc23)-c2ccncc2)cc1

BDBM50286491

CN1CCC(CC1)n1nc2c(cn(C3CC3)c3c(F)c(c(F)cc23)-c2cc(C)nc(C)c2)c1=O

BDBM50227628

CN1CCN(CC1)c1c(F)cc2c3c1OCC1(CC1)n3cc(C(O)=O)c2=O

BDBM50473499

COC(=O)[C@H](CSCc1c(O)cc(OC)c(Br)c1C(=O)OC)Nc1nc(cs1)-c1ccc(cc1)[N+]([O-])=O |r|

BDBM50473500

COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@@H](Nc1nc(cs1)-c1ccc(cc1)[N+]([O-])=O)C1=NOCCO1 |t:36|

BDBM50473497

COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@H](Nc1nc(cs1)-c1ccc(cc1)[N+]([O-])=O)C1=NOCCO1 |r,t:36|

BDBM50473498

COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@H](Nc1nc(cs1)-c1ccc(cc1)[N+]([O-])=O)c1nc(C)no1 |r|

BDBM87351

COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12

BDBM50127140

COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 |r|

BDBM50449888

COc1cc(cc(OC)c1OC)C(=O)N\C(=C\c1cc(Br)cc(Br)c1OC(C)=O)C(=O)NNC(N)=S

BDBM50471424

COc1cc(cc(OC)c1OC)C(C)N(O)C(=O)c1ccccc1-c1ccccc1C(O)=O

BDBM50449889

COc1cc(cc(OC)c1OC)C1=N\C(=C/c2cc(Br)cc(Br)c2OC(C)=O)C(=O)NN1C(N)=S |t:13|

BDBM50449891

COc1cc(cc(OC)c1OC)C1=N\C(=C/c2cc(Br)cc(Br)c2OC(C)=O)C(=O)NN1c1ccccc1 |t:13|

BDBM50449890

COc1cc(cc(OC)c1OC)C1=N\C(=C/c2cc(Br)cc(Br)c2OC(C)=O)C(=O)NN1c1ncc(s1)-c1ccccc1 |t:13|

BDBM50449887

COc1cc(cc(OC)c1OC)C1=N\C(=C/c2cc(Br)cc(Br)c2OC(C)=O)C(=O)n2c(C)nc(=S)n12 |t:13|

BDBM50520632

COc1cc(ccc1NC(=O)c1ccc2C(=O)c3c(NCCCN(C)C)ccc(NCCCN(C)C)c3C(=O)c2c1)S(C)(=O)=O

BDBM50520634

COc1cc(ccc1Nc1c2ccccc2nc2ccccc12)S(C)(=O)=O

BDBM22984

COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|

BDBM50586360

C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1

BDBM50586362

C[C@@H]([C@@H](C)N1CC(=O)NC(=O)C1)N1CCNC(=O)C1 |r|

BDBM50226409

C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O |r|

BDBM50366826

C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O |r|

BDBM50547613

Cc1cc(NC2=NC(=O)\C(S2)=C/c2c3ccccc3cc3ccccc23)no1 |t:5|

BDBM50045698

Cc1cc(cc(C)n1)-c1c(F)cc2c(c1F)n(cc(C(O)=O)c2=O)C1CC1

BDBM50045706

Cc1cc(cc(C)n1)-c1c(F)cc2c(c1F)n(ccc2=O)C1CC1

BDBM50286490

Cc1cc(cc(C)n1)-c1c(F)cc2c3n[nH]c(=O)c3cn(C3CC3)c2c1F

BDBM50286474

Cc1cc(cc(C)n1)-c1c(F)cc2c3nn(-c4ccccc4)c(=O)c3cn(C3CC3)c2c1F

BDBM50286499

Cc1cc(cc(C)n1)-c1c(F)cc2c3nn(C)c(=O)c3cn(C3CC3)c2c1F

BDBM50286484

Cc1cc(cc(C)n1)-c1c(F)cc2c3nn(C4CCCCC4)c(=O)c3cn(C3CC3)c2c1F

BDBM50286485

Cc1cc(cc(C)n1)-c1c(F)cc2c3nn(C4CCOCC4)c(=O)c3cn(C3CC3)c2c1F

BDBM50286493

Cc1cc(cc(C)n1)-c1c(F)cc2c3nn(CC(O)=O)c(=O)c3cn(C3CC3)c2c1F

BDBM50286495

Cc1cc(cc(C)n1)-c1c(F)cc2c3nn(CCNCCO)c(=O)c3cn(C3CC3)c2c1F

BDBM50286500

Cc1cc(cc(C)n1)-c1c(F)cc2c3nn(CCO)c(=O)c3cn(C3CC3)c2c1F

BDBM50286492

Cc1cc(cc(C)n1)-c1c(F)cc2c3nn([C@@H]4CC[C@H](N)CC4)c(=O)c3cn(C3CC3)c2c1F |wU:16.16,19.20,(1.59,-7.35,;2.95,-8.14,;4.28,-7.37,;5.63,-8.14,;5.63,-9.68,;4.3,-10.45,;4.3,-11.99,;2.95,-9.68,;6.96,-7.37,;6.96,-5.83,;5.61,-5.06,;8.29,-5.06,;9.62,-5.83,;10.95,-5.06,;11.28,-3.55,;12.79,-3.39,;13.56,-2.05,;15.1,-2.05,;15.87,-.73,;15.1,.61,;15.87,1.94,;13.56,.61,;12.77,-.73,;13.45,-4.78,;14.94,-5.09,;12.28,-5.83,;12.28,-7.37,;10.95,-8.14,;10.95,-9.68,;10.18,-11.02,;11.72,-11.01,;9.62,-7.37,;8.29,-8.14,;8.29,-9.68,)|

BDBM50286496

Cc1cc(cc(C)n1)-c1c(F)cc2c3nn([C@H]4CC[C@H](N)CC4)c(=O)c3cn(C3CC3)c2c1F |wU:16.16,wD:19.20,(1.59,-7.35,;2.95,-8.14,;4.28,-7.37,;5.63,-8.14,;5.63,-9.68,;4.3,-10.45,;4.3,-11.99,;2.95,-9.68,;6.96,-7.37,;6.96,-5.83,;5.61,-5.06,;8.29,-5.06,;9.62,-5.83,;10.95,-5.06,;11.28,-3.55,;12.79,-3.39,;13.56,-2.05,;12.77,-.73,;13.56,.61,;15.1,.61,;15.87,1.94,;15.87,-.73,;15.1,-2.05,;13.45,-4.78,;14.94,-5.09,;12.28,-5.83,;12.28,-7.37,;10.95,-8.14,;10.95,-9.68,;10.18,-11.02,;11.72,-11.01,;9.62,-7.37,;8.29,-8.14,;8.29,-9.68,)|

BDBM50410828

Cc1ccc2c(c1)nc(SCc1cn(nn1)-c1ccc(cc1)C(O)=O)n(Cc1ccccc1)c2=O

BDBM50229969

Cl.CN1CCN(CC1)c1c(F)cc2c3c1OCc1csc(c(C(O)=O)c2=O)n31

BDBM50464488

FC(F)(F)c1cc(NC(=O)Nc2ccc(Nc3ncnc4sc5CCCCc5c34)cc2)ccc1Cl

BDBM50229967

NC1CCN(C1)c1c(F)cc2c3c1OCc1csc(c(C(O)=O)c2=O)n31

BDBM50474309

N[C@H]1CCCN(C1)c1c(F)cc2c(c1F)n(cc(C(O)=O)c2=O)C1CC1

BDBM50229965

OC(=O)c1c2scc3COc4c(N5CCCC5)c(F)cc(c4n23)c1=O

BDBM50229974

OC(=O)c1c2scc3COc4c(N5CCNCC5)c(F)cc(c4n23)c1=O

BDBM50458475

OC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)N\N=C\c4cc5ccccc5[nH]4)CC3)c(F)cc2c1=O

BDBM50458474

OC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)N\N=C\c4ccccc4O)CC3)c(F)cc2c1=O

BDBM21690

OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O

BDBM50229972

OC1CCN(C1)c1c(F)cc2c3c1OCc1csc(c(C(O)=O)c2=O)n31

BDBM50520631

OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3ccccc3C(=O)c12

BDBM50366305

[#6]\[#6](-[#6])=[#6]\[#6]-[#6@H](-[#6][C@]12[#6]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])C([#6])([#6])[C@]([#6]\[#6]=[#6](\[#6])-[#6])([#6](=O)-[#6](-[#6](=O)-c3ccc(-[#8])c(-[#8])c3)=[#6]1-[#8])[#6]2=O)-[#6](-[#6])=[#6] |r,c:37,TLB:40:39:26.37.24:15.8.9|