Compound Name

SMILES String

OC1(CC(=O)\C=C\c2ccc3OCOc3c2)C(=O)Nc2ccccc12

CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1

COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|

CC(C)n1nc(-c2cccc(c2)C(=O)NC2=NCCS2)c2c(N)ncnc12 |t:16|

CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12

Nc1ccc(cn1)-c1ccc2ncc3ccc(=O)n(-c4cccc(c4)C(F)(F)F)c3c2c1

COC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(CC3)C(=O)OC)c2n1

Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1

Nc1cc(c(cn1)-c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F

[H][C@@]12Cc3c(nc(nc3N3CCOC[C@@H]3C)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCOC[C@H]3C)-c3cnc(N)nc3)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCOCC3)-c3ccc(N)nc3)N1CCOC2 |r|

Nc1cc(c(cn1)-c1nc2N3CCOC[C@@H]3Cc2c(n1)N1CCOCC1)C(F)(F)F |r|

Nc1cc(c(cn1)-c1nc2N3CCOC[C@H]3Cc2c(n1)N1CCOCC1)C(F)(F)F |r|

[H][C@]12Cc3c(nc(nc3N3CCOCC3)-c3cnc(N)cc3C(F)(F)F)N1CCCC2 |r|

[H][C@@]12Cc3c(nc(nc3N3CCCCC3)-c3cnc(N)cc3C(F)(F)F)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCOC[C@@H]3C)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCOC[C@H]3C)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CC4CCC(C3)O4)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3C4CCC3COC4)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCOC[C@H]3C)-c3cnc(N)cn3)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCOC[C@H]3C)-c3cnc(N)cc3OC)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCOC[C@H]3C)-c3cnc(N)cc3C(OC)OC)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCOC[C@H]3C)-c3cnc(N)nc3C(OC)OC)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCOCC3(C)C)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@@]12Cc3c(nc(nc3N3CCOCC3)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@@]12Cc3c(nc(nc3-c3ccc(N)nc3)N3CCOCC3)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCCCC3)-c3cnc(N)cc3C(F)(F)F)N1CCOC2 |r|

[H][C@@]12Cc3c(nc(nc3N3C4CCC3COC4)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@@]12Cc3c(nc(nc3N3CC4CCC(C3)O4)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3-c3ccc(N)nc3)N3CCOCC3)N1CCOC2 |r|

[H][C@@]12Cc3c(nc(nc3N3CCOCC3)-c3cnc(N)cc3C(F)(F)F)N1CCCC2 |r|

[H][C@@]12Cc3c(nc(nc3N3CCOC[C@H]3C)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@@]12Cc3c(nc(nc3N3CCOCC3(C)C)-c3ccc(N)nc3)N1CCOC2 |r|

[H][C@]12Cc3c(nc(nc3N3CCOC[C@H]3C)-c3cnc(N)cc3C)N1CCOC2 |r|

Nc1cc(C(F)F)c(cn1)-c1nc(nc(n1)N1C2CCC1COC2)N1C2CCC1COC2

[H][C@]12Cc3c(nc(nc3N3CCOC[C@H]3C)-c3cnc(N)c(C)c3)N1CCOC2 |r|

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cnc(N)nc12

CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc12

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc[nH]c2=O

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc(C)[nH]c2=O

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc(N)[nH]c2=O

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Br)nc(N)nc12

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc12

CCc1nc(N)nc2n(nc(-c3ccc4oc(N)nc4c3)c12)C(C)C

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc12

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12

COc1nc(N)nc2n(nc(-c3ccc4oc(N)nc4c3)c12)C(C)C

CNc1nc2n(nc(-c3ccc4oc(N)nc4c3)c2c(=O)[nH]1)C(C)C

CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc12

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12

CCNC(=O)Nc1ccc(cc1)-c1nc2c(CS(=O)(=O)C2(C)C)c(n1)N1CCOC[C@@H]1C |r|

Nc1ncc(-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)F

C[C@@H]1COCCN1c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|

[H][C@]12CC[C@]([H])(COC1)N2c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|

[H][C@]12CC[C@]([H])(CN(C1)c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1)O2 |r|

COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1

CC1(C)COCCN1c1nc(nc(n1)-c1cnc(N)cc1C(F)F)N1CCOCC1

CC1(C)COCCN1c1nc(nc(n1)-c1cnc(N)cc1C(F)F)N1CCOCC1(C)C

C[C@H]1COCCN1c1nc(nc(n1)-c1cnc(N)cc1C(F)F)N1CCOCC1 |r|

C[C@H]1COCCN1c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|

Nc1ncc(-c2nc(nc(n2)N2C3COCC2COC3)N2C3CCC2COC3)c(n1)C(F)F |THB:9:11:14.13.15:18.19.17|

Nc1ncc(cn1)-c1nc2N3CCOC[C@H]3Cc2c(n1)N1CCOCC1 |r|

Nc1ncc(cn1)-c1nc2N3CCOC[C@@H]3Cc2c(n1)N1CCOCC1 |r|

Nc1ncc(cn1)-c1nc(nc2N3CCOC[C@H]3Cc12)N1CCOCC1 |r|

Nc1ncc(cn1)-c1nc(nc2N3CCOC[C@@H]3Cc12)N1CCOCC1 |r|

O=c1[nH]c2ncc(nc2n1CCC1CCOCC1)-c1ccc(cc1)-c1nnc[nH]1

CC(C)(O)c1ccc(cn1)-c1cnc2[nH]c(=O)n(CC3CCOCC3)c2n1

O=C1CN(CCC2CCOCC2)c2nc(cnc2N1)-c1ccc(cc1)-c1nnc[nH]1

CC(C)(O)c1ccc(cn1)-c1cnc2NC(=O)CN(CC3CCOCC3)c2n1

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\C(C2)OCCO)[C@H](C)C[C@@H]1CC[C@@H](OC(=O)NCCc2ccccc2)[C@@H](C1)OC |r,c:32,51,t:47,49|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\C(C2)OCCO)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2CCOC[C@H]2C)[C@@H](C1)OC |r,c:31,50,t:46,48|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\C(C2)OCCO)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2CCOC[C@@H]2C)[C@@H](C1)OC |r,c:31,50,t:46,48|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\C(C2)OCCO)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2CCOC(C)(C)C2)[C@@H](C1)OC |r,c:31,50,t:46,48|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\C(C2)OCCO)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2C[C@H](C)O[C@H](C)C2)[C@@H](C1)OC |r,c:31,50,t:46,48|

CC(C)CC1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1

CC(C)CC1CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1

CSCC1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1

CCC1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1

CC1(Cn2nc(-c3ccc4oc(N)nc4c3F)c3c(N)nc(N)nc23)CCC1

CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc12

CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc12 |r|

CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc12

CC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12

CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc23)CCC1

CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 |r|

CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc23)CSC1

Cc1c(CN2CCN(CC2)c2ncccc2Cl)cc(C(=O)N2CCN(CC2)c2cc(F)c(F)cc2C#N)n1C

Cc1c(CN2CCN(CC2)c2ccccc2C#N)cc(C(=O)N2CCN(CC2)c2oc(nc2C#N)C2CC2)n1C

Cn1c(cc(CN2CCN(CC2)c2ccccc2Cl)c1C#N)C(=O)N1CCN(CC1)c1ccccc1

Cn1c(cc(CN2CCN(CC2)c2ccccc2C#N)c1C#N)C(=O)N1CCN(CC1)c1ccccc1

Cc1c(CN2C3CCC2CN(C3)c2ccccc2C#N)cc(C(=O)N2CCN(CC2)c2ccccn2)n1C

C[C@H]1CN(CCN1C(=O)c1cc(CN2CCN(CC2)c2ccccc2Cl)c(C)n1C)c1cccc(F)c1C#N |r|

Cc1cc(C)c(C(=O)N2CCN(CC2)c2cccnc2S(N)(=O)=O)c(C)c1NC1CCN(CC1)c1ccccc1C#N

Cc1cc(C)c(nc1NC1CCN(CC1)c1ccccc1C#N)C(=O)N1CCN(CC1)c1ncccc1S(N)(=O)=O

Cc1cc(C)c(nc1NC1CCN(CC1)c1ccccc1C#N)C(=O)N1CCN(CC1)c1cncc2cn[nH]c12

CNC(=O)c1cc(F)ccc1N1CCN(CC1)C(=O)c1cc(NC2CCN(CC2)c2ccccc2C#N)c(C)cc1C

Cc1cc(C)c(cc1NC1CCN(CC1)c1ccccc1C#N)C(=O)N1CCN(CC1)c1cccc(F)c1[S@](C)(=N)=O |r|

Cc1cc(C)c(cc1NC1CCN(CC1)c1ccccc1C#N)C(=O)N1CCN([C@H](CO)C1)c1ncccc1F |r|

Cc1cc(C)c(C(=O)N2CCN(C(C2)C(N)=O)c2ccccc2)c(C)c1NC1CCN(CC1)c1ccc(F)cc1C#N

Cc1cc(C)c(C(=O)N2CCN([C@H](CO)C2)c2ccc(F)cn2)c(C)c1NC1CCN(CC1)c1cccnn1 |r|

Cc1cc(C)c(cc1NC1CCN(CC1)c1ccccc1OC(F)F)C(=O)N1CCN([C@H](CO)C1)c1ccccn1 |r|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(C[C@@H](O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc45)ccc3C1)[C@H](C)C[C@H](C)C\C=C/C=C/C=C(C)/[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2CCOC(C)(C)C2)[C@@H](C1)OC |c:31,111,115,t:113|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(C[C@@H](O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(CC1)n1nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc13)[C@H](C)C[C@H](C)C\C=C/C=C/C=C(C)/[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2CCOC(C)(C)C2)[C@@H](C1)OC |c:31,105,109,t:107|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc45)ccc3C1)[C@H](C)C[C@H](C)C\C=C/C=C/C=C(C)/[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OCCCN2CCOC(C)(C)C2)[C@@H](C1)OC |c:30,110,114,t:112|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C\C=C/C=C/C=C(C)/[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OCCCCc2cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4cccc(c4)C(=O)NC4=NCCS4)c4c(N)ncnc34)nn2)[C@@H](C1)OC |c:31,47,51,t:49,114|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C\C=C/C=C/C=C(C)/[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OCc2cccc(c2)-c2cnc(nc2)N2CCN(CC2)C(=O)CCc2cn(CCOCCOCCC(=O)NCCCCn3nc(-c4ccc5nc(N)oc5c4)c4c(N)ncnc34)nn2)[C@@H](C1)OC |r,c:31,47,51,t:49|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(C[C@@H](OC)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C\C=C/C=C/C=C(C)/[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OCCCCc2cn(CCOCCOCCOCCOCCC(=O)NCCOCCOCCNC(=O)[C@H]3CC[C@@H](CC3)c3nc(-c4cc5cccc(OC)c5[nH]4)c4c(N)ncnn34)nn2)[C@@H](C1)OC |r,wU:18.20,57.60,60.62,129.140,22.24,35.37,40.42,1.0,4.4,6.6,25.27,103.106,wD:63.66,28.30,43.45,53.57,33.35,100.102,c:32,48,52,t:50,(-26.38,-7.52,;-27.6,-6.59,;-28.89,-5.74,;-28.77,-4.28,;-27.41,-3.59,;-27.33,-2.05,;-26.16,-4.36,;-25.96,-2.83,;-26.24,-5.9,;-24.88,-3.71,;-24.76,-2.25,;-23.59,-4.55,;-23.71,-6.01,;-22.31,-3.91,;-22.24,-2.37,;-20.87,-1.67,;-19.58,-2.52,;-19.7,-3.97,;-21.07,-4.67,;-19.85,-5.61,;-18.43,-5.02,;-20.05,-7.13,;-18.83,-8.07,;-17.61,-9.01,;-19.03,-9.6,;-17.81,-10.54,;-16.39,-9.95,;-15.17,-10.89,;-18.1,-12.05,;-16.93,-13.05,;-19.55,-12.56,;-19.83,-14.08,;-18.66,-15.08,;-21.29,-14.59,;-22.45,-13.58,;-21.57,-16.1,;-20.4,-17.1,;-20.69,-18.62,;-22.7,-17.7,;-22.12,-19.12,;-24.42,-17.77,;-25.01,-16.35,;-25.36,-18.99,;-26.89,-18.79,;-27.82,-20.01,;-27.47,-17.37,;-29,-17.16,;-29.59,-15.74,;-28.65,-14.52,;-29.24,-13.1,;-28.3,-11.87,;-28.89,-10.45,;-30.42,-10.25,;-27.95,-9.23,;-28.54,-7.81,;-26.42,-9.43,;-25.49,-8.21,;-17.41,-7.48,;-16.19,-8.42,;-17.2,-5.96,;-15.78,-5.37,;-14.56,-6.31,;-13.14,-5.72,;-12.93,-4.19,;-11.51,-3.6,;-10.29,-4.54,;-8.87,-3.95,;-7.64,-4.89,;-7.85,-6.42,;-6.63,-7.36,;-5.11,-6.86,;-4.24,-8.13,;-2.71,-8.32,;-1.78,-7.1,;-.25,-7.29,;.68,-6.07,;2.21,-6.26,;3.14,-5.04,;4.67,-5.23,;5.6,-4.01,;7.13,-4.2,;8.06,-2.98,;9.59,-3.17,;10.52,-1.95,;12.05,-2.14,;12.98,-.92,;14.51,-1.11,;15.11,-2.53,;15.44,.11,;16.97,-.08,;17.9,1.14,;19.43,.95,;20.36,2.18,;21.89,1.98,;22.82,3.21,;24.35,3.01,;25.28,4.24,;26.81,4.04,;27.74,5.27,;29.27,5.07,;27.15,6.69,;28.08,7.91,;27.49,9.33,;25.96,9.53,;25.03,8.3,;25.62,6.88,;25.36,10.95,;26.16,12.26,;25.16,13.43,;25.51,14.93,;24.51,16.1,;25.31,17.41,;24.86,18.89,;25.92,20.01,;27.42,19.66,;27.86,18.18,;29.36,17.83,;30.42,18.95,;26.81,17.06,;26.93,15.53,;23.74,12.84,;22.35,13.49,;22.08,15.01,;21.08,12.62,;21.21,11.08,;22.6,10.42,;23.86,11.3,;-5.17,-9.35,;-6.62,-8.84,;-14.16,-3.25,;-15.58,-3.84,;-13.95,-1.73,;-15.17,-.79,)|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C\C=C/C=C/C=C(C)/[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OCCCCc2cn(CCOCCOCCOCCOCCC(=O)NCCOCCOCCNC(=O)[C@H]3CC[C@@H](CC3)c3nc(-c4cc5cccc(OC)c5[nH]4)c4c(N)ncnn34)nn2)[C@@H](C1)OC |wU:1.0,59.61,128.139,56.59,18.20,22.24,34.36,39.41,4.4,6.6,102.108,wD:62.65,27.29,32.34,42.44,52.56,99.101,c:31,47,51,t:49,(-27.88,-14.45,;-29.37,-14.85,;-30.83,-15.36,;-31.91,-14.37,;-31.63,-12.87,;-32.81,-11.87,;-30.27,-12.35,;-31.36,-11.26,;-29.09,-13.35,;-30,-10.93,;-31.09,-9.95,;-28.55,-10.43,;-27.47,-11.41,;-28.28,-9.02,;-29.46,-8.02,;-29.18,-6.51,;-27.72,-6.01,;-26.64,-6.99,;-26.92,-8.5,;-25.44,-8.1,;-25.04,-6.61,;-24.35,-9.19,;-22.86,-8.79,;-21.37,-8.39,;-21.77,-9.88,;-20.28,-9.48,;-19.88,-7.99,;-19.25,-10.63,;-17.75,-10.31,;-19.73,-12.09,;-18.7,-13.24,;-17.2,-12.92,;-19.18,-14.7,;-20.69,-15.02,;-18.15,-15.85,;-16.65,-15.53,;-15.62,-16.68,;-17.57,-17.72,;-16.09,-18.12,;-18.56,-19.13,;-20.05,-18.73,;-18.16,-20.61,;-19.25,-21.7,;-18.85,-23.19,;-20.74,-21.3,;-21.83,-22.39,;-23.32,-21.99,;-23.71,-20.51,;-25.2,-20.11,;-25.6,-18.62,;-27.09,-18.22,;-28.18,-19.31,;-27.49,-16.73,;-28.97,-16.34,;-26.4,-15.65,;-26.8,-14.16,;-22.46,-7.3,;-20.97,-6.9,;-23.55,-6.21,;-23.15,-4.72,;-21.66,-4.33,;-21.26,-2.84,;-22.35,-1.75,;-21.95,-.26,;-20.47,.14,;-20.07,1.63,;-18.58,2.02,;-18.18,3.51,;-16.69,3.91,;-16.14,5.35,;-14.61,5.27,;-13.52,6.35,;-12.03,5.96,;-10.94,7.04,;-9.45,6.65,;-8.36,7.74,;-6.88,7.34,;-5.79,8.43,;-4.3,8.03,;-3.21,9.12,;-1.72,8.72,;-.64,9.81,;.85,9.41,;1.94,10.5,;3.43,10.1,;4.52,11.19,;4.12,12.67,;6,10.79,;7.09,11.88,;8.58,11.48,;9.67,12.57,;11.16,12.17,;12.25,13.26,;13.73,12.86,;14.82,13.95,;16.31,13.55,;17.4,14.64,;18.89,14.24,;19.28,12.75,;19.98,15.33,;21.46,14.93,;22.55,16.02,;22.15,17.51,;20.67,17.91,;19.58,16.82,;23.24,18.6,;24.76,18.35,;25.46,19.73,;26.95,20.12,;27.5,21.56,;29.04,21.48,;30.13,22.57,;31.61,22.17,;32.01,20.68,;30.92,19.6,;31.32,18.11,;32.81,17.71,;29.44,19.99,;28.14,19.16,;24.37,20.81,;24.45,22.35,;25.79,23.12,;23.16,23.19,;21.79,22.49,;21.71,20.95,;23,20.12,;-14.21,3.78,;-15.5,2.94,;-23.84,-2.15,;-24.24,-3.64,;-24.93,-1.06,;-26.42,-1.46,)|

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@]([H])(C[C@@H](O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)\C(=N/OCc1cn(nn1)-c1cnc(nc1)N1CCN(CC1)c1ncc(cn1)C(=O)NCCOCCC(=O)NCCCCn1nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc13)[C@H](C)C[C@H](C)C\C=C/C=C/C=C(C)/[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:31,115,119,t:117|

COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1 |r|

CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)\C(S1)=N\c1cccc(F)c1

CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)\C(S1)=N\c1ccc(F)cc1

C[C@@]12COCCN1c1nc(ncc1N(CC1CC1)C2=O)-c1ccc(NC(=O)NC2CC2)cc1 |r|

C[C@@]12COCCN1c1nc(ncc1N(C1CCOCC1)C2=O)-c1ccc(NC(=O)NC2CC2)cc1 |r|

C[C@@]12COCCN1c1nc(ncc1N(CC1CC1)C2=O)-c1cnc2[nH]ccc2c1 |r|

C[C@@]12COCCN1c1nc(ncc1N(C1CCOCC1)C2=O)-c1cnc2[nH]ccc2c1 |r|

C[C@@]12COCCN1c1nc(ncc1N(CC1CC1)C2=O)-c1cnc2cc[nH]c2c1 |r|

C[C@@]12COCCN1c1nc(ncc1N(C1CCOCC1)C2=O)-c1cnc2cc[nH]c2c1 |r|

C[C@@]12COCCN1c1nc(ncc1N(C1CCOCC1)C2=O)-c1c[nH]c2ccccc12 |r|

C[C@@]12COCCN1c1nc(ncc1N(C1CCOCC1)C2=O)-c1cccc2[nH]ccc12 |r|

C[C@@]12COCCN1c1nc(ncc1N(C1CCOCC1)C2=O)-c1cncc2[nH]ccc12 |r|

Cc1ccc(-c2ncc3N(C4CCOCC4)C(=O)[C@]4(C)COCCN4c3n2)c2cc[nH]c12 |r|

Cc1ncc(-c2ncc3N(C4CCOCC4)C(=O)[C@]4(C)COCCN4c3n2)c2cc[nH]c12 |r|

Cc1cccc2c(c[nH]c12)-c1ncc2N(C3CCOCC3)C(=O)[C@]3(C)COCCN3c2n1 |r|

C[C@@]12COCCN1c1nc(ncc1N(C1CCOC1)C2=O)-c1cnc2[nH]ccc2c1 |r|

COCCCN1C(=O)[C@]2(C)COCCN2c2nc(ncc12)-c1cnc2[nH]ccc2c1 |r|

C[C@@]12COCCN1c1nc(ncc1N(CCCO)C2=O)-c1cnc2[nH]ccc2c1 |r|

C[C@@]12COCCN1c1nc(ncc1N(C2=O)C1(CCO)CC1)-c1cnc2[nH]ccc2c1 |r|

C[C@@]12COCCN1c1nc(ncc1N(C1CCN(CC1)S(C)(=O)=O)C2=O)-c1cnc2[nH]ccc2c1 |r|

CC(=O)N1CCC(CC1)N1C(=O)[C@]2(C)COCCN2c2nc(ncc12)-c1cccc2[nH]ccc12 |r|

C[C@@]12COCCN1c1nc(ncc1N([C@@H]1CC[C@H](O)CC1)C2=O)-c1cccc2[nH]ccc12 |r,wU:1.0,wD:14.15,17.19,(-1.89,3.46,;-.56,2.69,;-.56,4.23,;.78,5,;2.11,4.23,;2.11,2.69,;.78,1.92,;.78,.38,;2.1,-.39,;2.11,-1.93,;.78,-2.7,;-.56,-1.93,;-.56,-.39,;-1.89,.38,;-3.23,-.39,;-3.23,-1.93,;-4.56,-2.7,;-5.89,-1.93,;-7.23,-2.7,;-5.89,-.39,;-4.56,.38,;-1.89,1.92,;-3.23,2.69,;3.44,-2.7,;3.44,-4.24,;4.78,-5,;6.1,-4.24,;6.1,-2.7,;7.23,-1.66,;6.61,-.25,;5.12,-.4,;4.77,-1.93,)|

C[C@@]12COCCN1c1nc(ncc1N([C@H]1CC[C@H](O)CC1)C2=O)-c1cccc2[nH]ccc12 |r,wU:1.0,17.19,wD:14.15,(-1.89,3.46,;-.56,2.69,;-.56,4.23,;.78,5,;2.11,4.23,;2.11,2.69,;.78,1.92,;.78,.38,;2.1,-.39,;2.11,-1.93,;.78,-2.7,;-.56,-1.93,;-.56,-.39,;-1.89,.38,;-3.23,-.39,;-4.56,.38,;-5.89,-.39,;-5.89,-1.93,;-7.23,-2.7,;-4.56,-2.7,;-3.23,-1.93,;-1.89,1.92,;-3.23,2.69,;3.44,-2.7,;3.44,-4.24,;4.78,-5,;6.1,-4.24,;6.1,-2.7,;7.23,-1.66,;6.61,-.25,;5.12,-.4,;4.77,-1.93,)|

Cc1ccc(-c2ncc3N([C@H]4CC[C@H](O)CC4)C(=O)[C@]4(C)COCCN4c3n2)c2cc[nH]c12 |r,wU:19.20,13.13,wD:10.9,(7.33,-5.01,;6,-4.23,;4.67,-5,;3.33,-4.24,;3.33,-2.7,;2,-1.93,;.68,-2.69,;-.66,-1.93,;-.66,-.39,;-2,.38,;-3.33,-.39,;-4.66,.38,;-6,-.39,;-6,-1.93,;-7.33,-2.7,;-4.66,-2.7,;-3.33,-1.93,;-2,1.92,;-3.33,2.69,;-.66,2.69,;-2,3.46,;-.66,4.23,;.67,5.01,;2.01,4.23,;2.01,2.69,;.67,1.92,;.67,.38,;2,-.38,;4.67,-1.93,;5.01,-.4,;6.51,-.25,;7.12,-1.66,;6,-2.69,)|

Cc1cccc2c(c[nH]c12)-c1ncc2N([C@H]3CC[C@H](O)CC3)C(=O)[C@]3(C)COCCN3c2n1 |r,wU:24.27,18.20,wD:15.16,(7.87,-3.93,;6.79,-2.84,;7.12,-1.31,;5.97,-.25,;4.47,-.72,;4.12,-2.25,;2.79,-3.02,;3.12,-4.51,;4.66,-4.68,;5.28,-3.31,;1.46,-2.25,;.13,-3.02,;-1.21,-2.25,;-1.21,-.71,;-2.54,.06,;-3.87,-.71,;-5.21,.06,;-6.54,-.71,;-6.54,-2.25,;-7.87,-3.02,;-5.21,-3.02,;-3.87,-2.25,;-2.54,1.6,;-3.87,2.37,;-1.21,2.37,;-2.54,3.14,;-1.21,3.91,;.13,4.68,;1.46,3.91,;1.46,2.37,;.13,1.6,;.13,.06,;1.46,-.71,)|

Cc1ccc(-c2ncc3N([C@@H]4CC[C@H](O)CC4)C(=O)[C@]4(C)COCCN4c3n2)c2cc[nH]c12 |r,wU:19.20,wD:10.9,13.13,(7.33,-5.01,;6,-4.23,;4.67,-5,;3.33,-4.24,;3.33,-2.7,;2,-1.93,;.68,-2.69,;-.66,-1.93,;-.66,-.39,;-2,.38,;-3.33,-.39,;-3.33,-1.93,;-4.66,-2.7,;-6,-1.93,;-7.33,-2.7,;-6,-.39,;-4.66,.38,;-2,1.92,;-3.33,2.69,;-.66,2.69,;-2,3.46,;-.66,4.23,;.67,5.01,;2.01,4.23,;2.01,2.69,;.67,1.92,;.67,.38,;2,-.38,;4.67,-1.93,;5.01,-.4,;6.51,-.25,;7.12,-1.66,;6,-2.69,)|

Cc1cccc2c(c[nH]c12)-c1ncc2N([C@@H]3CC[C@H](O)CC3)C(=O)[C@]3(C)COCCN3c2n1 |r,wU:24.27,wD:15.16,18.20,(7.87,-3.93,;6.79,-2.84,;7.12,-1.31,;5.97,-.25,;4.47,-.72,;4.12,-2.25,;2.79,-3.02,;3.12,-4.51,;4.66,-4.68,;5.28,-3.31,;1.46,-2.25,;.13,-3.02,;-1.21,-2.25,;-1.21,-.71,;-2.54,.06,;-3.87,-.71,;-3.87,-2.25,;-5.21,-3.02,;-6.54,-2.25,;-7.87,-3.02,;-6.54,-.71,;-5.21,.06,;-2.54,1.6,;-3.87,2.37,;-1.21,2.37,;-2.54,3.14,;-1.21,3.91,;.13,4.68,;1.46,3.91,;1.46,2.37,;.13,1.6,;.13,.06,;1.46,-.71,)|

Cc1cccc2c(c[nH]c12)-c1ncc2N(C(=O)[C@]3(C)COCCN3c2n1)C1(CCCO)CC1 |r|

CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(ncc12)-c1ccc(NC(=O)NC2CC2)cc1 |r|

COc1cccc2cc(-c3cc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12

COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12

Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1