smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N(C)C)cc1 ZINC000005340484 570701579 /nfs/dbraw/zinc/70/15/79/570701579.db2.gz IXVNACDFTKIYLX-SFHVURJKSA-N 0 3 390.434 2.388 50 10 GECAHN COc1cccc(CN2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c1O ZINC000012047745 204369183 /nfs/dbraw/zinc/36/91/83/204369183.db2.gz RJYYZHNSGOWQEE-QGZVFWFLSA-N 0 3 399.495 2.456 50 10 GECAHN CN(CCn1cnc2ccsc2c1=O)Cc1ccc(N2CCOCC2)cc1 ZINC000095962686 136182913 /nfs/dbraw/zinc/18/29/13/136182913.db2.gz NZJUHWRPMPQYFA-UHFFFAOYSA-N 0 3 384.505 2.427 50 10 GECAHN CC(C)N1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@@H]1CCO ZINC000022851236 570330889 /nfs/dbraw/zinc/33/08/89/570330889.db2.gz PZXGJDCODOHOAK-IBGZPJMESA-N 0 3 375.513 2.161 50 10 GECAHN COc1ccc(O)c(CN2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c1 ZINC000012079140 204370081 /nfs/dbraw/zinc/37/00/81/204370081.db2.gz IUXQDKIEIASSSG-QGZVFWFLSA-N 0 3 399.495 2.456 50 10 GECAHN COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(C)C(=O)N3CC(C)C)c([O-])c1 ZINC000014533652 570848191 /nfs/dbraw/zinc/84/81/91/570848191.db2.gz SJFIQXXQLNBHGR-UHFFFAOYSA-N 0 3 375.469 2.285 50 10 GECAHN CN(C)CCNC(=O)/C(=C\c1ccc(N(C)C)cc1)NC(=O)c1ccccc1 ZINC000023199948 570966269 /nfs/dbraw/zinc/96/62/69/570966269.db2.gz KFRIYRHTSZAUKK-CAPFRKAQSA-N 0 3 380.492 2.201 50 10 GECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])N(C)C)cc1 ZINC000005340568 205767474 /nfs/dbraw/zinc/76/74/74/205767474.db2.gz FQXDHMBPEMONEC-SFHVURJKSA-N 0 3 399.451 2.018 50 10 GECAHN COc1ccc(N2CCN([C@H]3CCCN(CC(=O)N(C)C(C)C)C3)CC2)cc1 ZINC000072171453 136167555 /nfs/dbraw/zinc/16/75/55/136167555.db2.gz WRHIDDKNGIQZNT-FQEVSTJZSA-N 0 3 388.556 2.148 50 10 GECAHN COc1ccc(C[N@@H+]2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c([O-])c1 ZINC000011881591 204360987 /nfs/dbraw/zinc/36/09/87/204360987.db2.gz NNVHJQAHOMSYHP-KRWDZBQOSA-N 0 3 399.495 2.456 50 10 GECAHN COc1ccc(C[N@H+]2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c([O-])c1 ZINC000011881591 204360992 /nfs/dbraw/zinc/36/09/92/204360992.db2.gz NNVHJQAHOMSYHP-KRWDZBQOSA-N 0 3 399.495 2.456 50 10 GECAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccccc1)c1ccc2c(c1)CCCN2C ZINC000013008685 536124187 /nfs/dbraw/zinc/12/41/87/536124187.db2.gz FRWUYKZQXGHCJB-FQEVSTJZSA-N 0 3 380.492 2.427 50 10 GECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCC2=CCCCC2)N(C)C)cc1 ZINC000005340334 570557177 /nfs/dbraw/zinc/55/71/77/570557177.db2.gz NOAUNWJTKASQKH-HXUWFJFHSA-N 0 3 386.540 2.478 50 10 GECAHN COc1ccc(N2CCN(c3cc(N4CCNCC4)ccc3[N+](=O)[O-])CC2)cc1 ZINC000004143429 204028631 /nfs/dbraw/zinc/02/86/31/204028631.db2.gz IDNYMKFSVHQMAI-UHFFFAOYSA-N 0 3 397.479 2.340 50 10 GECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N(C)C)cc1 ZINC000005340515 570557039 /nfs/dbraw/zinc/55/70/39/570557039.db2.gz MBJIOMQZBNOOLL-SFHVURJKSA-N 0 3 399.451 2.018 50 10 GECAHN CN(CCc1ccccc1)[C@@H]1CCCN(C(=O)CN2C(=O)CSC2=S)C1 ZINC000012091153 570607748 /nfs/dbraw/zinc/60/77/48/570607748.db2.gz XSPDZYDTGSKQBD-MRXNPFEDSA-N 0 3 391.562 2.012 50 10 GECAHN O=C(NCc1ccc(N2CCNCC2)c(F)c1)c1ncccc1OCC(F)F ZINC000170676645 571008535 /nfs/dbraw/zinc/00/85/35/571008535.db2.gz VAMOBWAFENDCDN-UHFFFAOYSA-N 0 3 394.397 2.204 50 10 GECAHN COc1ccc(O)c(CN2CCC[C@H](n3cc(C(=O)NCC(C)C)nn3)C2)c1 ZINC000012125877 221155553 /nfs/dbraw/zinc/15/55/53/221155553.db2.gz NPZUQKIHPQXRIO-INIZCTEOSA-N 0 3 387.484 2.215 50 10 GECAHN C[C@@H](NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C)c1ccccc1 ZINC000004330461 570908485 /nfs/dbraw/zinc/90/84/85/570908485.db2.gz JMJWPDGFZQQNNH-UZLBHIALSA-N 0 3 382.508 2.349 50 10 GECAHN CN(C)[C@@H](CNC(=O)C(=O)NC1CCCCC1)c1ccc2c(c1)CCCN2C ZINC000013008553 136200667 /nfs/dbraw/zinc/20/06/67/136200667.db2.gz ITOIXPDMWCEZGR-FQEVSTJZSA-N 0 3 386.540 2.237 50 10 GECAHN COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005340494 570557048 /nfs/dbraw/zinc/55/70/48/570557048.db2.gz OBVNTYWIGRAGAK-LJQANCHMSA-N 0 3 384.480 2.119 50 10 GECAHN CN(C)CCNC(=O)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S ZINC000008990882 531547236 /nfs/dbraw/zinc/54/72/36/531547236.db2.gz NTHTZNWWRBCTCW-UKTHLTGXSA-N 0 3 383.926 2.219 50 10 GECAHN CN(C)CCNC=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O ZINC000019996448 207173507 /nfs/dbraw/zinc/17/35/07/207173507.db2.gz RYOGNPIZHXOZMM-UHFFFAOYSA-N 0 3 394.500 2.386 50 10 GECAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccccc1)c1ccc2c(c1)CCCN2C ZINC000013008686 136200815 /nfs/dbraw/zinc/20/08/15/136200815.db2.gz FRWUYKZQXGHCJB-HXUWFJFHSA-N 0 3 380.492 2.427 50 10 GECAHN CN(C)[C@@H](CNC(=O)C(=O)NCc1ccccc1)c1ccc2c(c1)CCCN2C ZINC000013008511 536123649 /nfs/dbraw/zinc/12/36/49/536123649.db2.gz QTKFIQJZHFSDLI-NRFANRHFSA-N 0 3 394.519 2.104 50 10 GECAHN C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccccc1[O-])CC2 ZINC000011995424 570597481 /nfs/dbraw/zinc/59/74/81/570597481.db2.gz BZZMYRUQVPITOA-CQSZACIVSA-N 0 3 381.436 2.126 50 10 GECAHN C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@H+](Cc1ccccc1[O-])CC2 ZINC000011995424 570597482 /nfs/dbraw/zinc/59/74/82/570597482.db2.gz BZZMYRUQVPITOA-CQSZACIVSA-N 0 3 381.436 2.126 50 10 GECAHN COc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1Cn1cccn1 ZINC000012836994 570723601 /nfs/dbraw/zinc/72/36/01/570723601.db2.gz PFYKAUJGFPXWOR-IBGZPJMESA-N 0 3 378.480 2.489 50 10 GECAHN COc1ccc([O-])c(C[NH2+][C@@H]2CCN(c3ccc(C(=O)NC4CC4)cn3)C2)c1 ZINC000065256993 570755704 /nfs/dbraw/zinc/75/57/04/570755704.db2.gz OBCQKCYDWGDYFD-QGZVFWFLSA-N 0 3 382.464 2.057 50 10 GECAHN CN(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005340582 570557084 /nfs/dbraw/zinc/55/70/84/570557084.db2.gz HBZKJTLQZNUPQH-FQEVSTJZSA-N 0 3 397.523 2.176 50 10 GECAHN COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000004330393 570573451 /nfs/dbraw/zinc/57/34/51/570573451.db2.gz KZEFMNVBMFIVBH-GOSISDBHSA-N 0 3 384.480 2.119 50 10 GECAHN COC(=O)c1cn(-c2ccc([O-])c(C[NH+]3CCCCC3)c2)cc2c(=O)[nH]nc1-2 ZINC000253402459 209039953 /nfs/dbraw/zinc/03/99/53/209039953.db2.gz GKFYGWJMTAZJGB-UHFFFAOYSA-N 0 3 382.420 2.144 50 10 GECAHN CC(C)N1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1CCO ZINC000104625212 535196575 /nfs/dbraw/zinc/19/65/75/535196575.db2.gz PZXGJDCODOHOAK-LJQANCHMSA-N 0 3 375.513 2.161 50 10 GECAHN CN(C)CCNC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1ccccc1 ZINC000002678694 570294780 /nfs/dbraw/zinc/29/47/80/570294780.db2.gz KFRIYRHTSZAUKK-SILNSSARSA-N 0 3 380.492 2.201 50 10 GECAHN CN(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005340579 570556944 /nfs/dbraw/zinc/55/69/44/570556944.db2.gz HBZKJTLQZNUPQH-HXUWFJFHSA-N 0 3 397.523 2.176 50 10 GECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)N(C)C)cc1 ZINC000005340573 570557166 /nfs/dbraw/zinc/55/71/66/570557166.db2.gz LQKJEUJPKWXWBQ-GOSISDBHSA-N 0 3 399.451 2.018 50 10 GECAHN CN(C)CCNC(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S ZINC000009048001 531547460 /nfs/dbraw/zinc/54/74/60/531547460.db2.gz ZAEWMSHIXQOIID-UKTHLTGXSA-N 0 3 383.926 2.219 50 10 GECAHN COc1cc(CN2CCN(Cc3ccccc3O)C[C@@H]2CCO)cc(OC)c1 ZINC000019792524 207161064 /nfs/dbraw/zinc/16/10/64/207161064.db2.gz AONVYRFBVPQKKX-IBGZPJMESA-N 0 3 386.492 2.478 50 10 GECAHN COc1ccc(/C=C2/SC(=S)N(CCC(=O)OCCN(C)C)C2=O)cc1 ZINC000015412019 208793553 /nfs/dbraw/zinc/79/35/53/208793553.db2.gz UXRWDXOOYIKQTG-NTCAYCPXSA-N 0 3 394.518 2.391 50 10 GECAHN COc1ccc(N2CCN(Cc3cccc(C(=O)NCCN(C)C)c3)CC2)cc1 ZINC000034684237 570301403 /nfs/dbraw/zinc/30/14/03/570301403.db2.gz WBFRLYBVUSYEOA-UHFFFAOYSA-N 0 3 396.535 2.309 50 10 GECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N(C)C)cc1 ZINC000005340481 570557031 /nfs/dbraw/zinc/55/70/31/570557031.db2.gz IXVNACDFTKIYLX-GOSISDBHSA-N 0 3 390.434 2.388 50 10 GECAHN Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005340196 570557057 /nfs/dbraw/zinc/55/70/57/570557057.db2.gz BUYDZGDZJWFOOZ-HXUWFJFHSA-N 0 3 382.508 2.096 50 10 GECAHN COc1cc(CN2CCN(Cc3ccccc3O)C[C@H]2CCO)cc(OC)c1 ZINC000104461060 570258463 /nfs/dbraw/zinc/25/84/63/570258463.db2.gz AONVYRFBVPQKKX-LJQANCHMSA-N 0 3 386.492 2.478 50 10 GECAHN COc1ccc(C[NH2+][C@H]2CCN(c3ccc(C(=O)NC4CC4)cn3)C2)c([O-])c1 ZINC000065256992 570755645 /nfs/dbraw/zinc/75/56/45/570755645.db2.gz CJOBYMYDPGKDSD-KRWDZBQOSA-N 0 3 382.464 2.057 50 10 GECAHN COC(=O)c1cc2ccccc2c(CN2CCN(c3cnccn3)CC2)c1O ZINC000032899454 570895387 /nfs/dbraw/zinc/89/53/87/570895387.db2.gz HLIZFUXYDHILPS-UHFFFAOYSA-N 0 3 378.432 2.444 50 10 GECAHN COc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005340497 570556907 /nfs/dbraw/zinc/55/69/07/570556907.db2.gz OBVNTYWIGRAGAK-IBGZPJMESA-N 0 3 384.480 2.119 50 10 GECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N(C)C)cc1 ZINC000005340513 570557017 /nfs/dbraw/zinc/55/70/17/570557017.db2.gz MBJIOMQZBNOOLL-GOSISDBHSA-N 0 3 399.451 2.018 50 10 GECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])N(C)C)cc1 ZINC000005340565 570557221 /nfs/dbraw/zinc/55/72/21/570557221.db2.gz FQXDHMBPEMONEC-GOSISDBHSA-N 0 3 399.451 2.018 50 10 GECAHN COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000004330396 570573317 /nfs/dbraw/zinc/57/33/17/570573317.db2.gz KZEFMNVBMFIVBH-SFHVURJKSA-N 0 3 384.480 2.119 50 10 GECAHN COc1ccccc1/C=C1/SC(=S)N(CCC(=O)OCCN(C)C)C1=O ZINC000033395823 570526285 /nfs/dbraw/zinc/52/62/85/570526285.db2.gz LQYDIXBLSXXIQT-NTCAYCPXSA-N 0 3 394.518 2.391 50 10 GECAHN C[C@H](NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C)c1ccccc1 ZINC000004330464 570574793 /nfs/dbraw/zinc/57/47/93/570574793.db2.gz JMJWPDGFZQQNNH-OXJNMPFZSA-N 0 3 382.508 2.349 50 10 GECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N(C)C)cc1 ZINC000004330445 570574821 /nfs/dbraw/zinc/57/48/21/570574821.db2.gz HHNJLPDHBIIZKW-GOSISDBHSA-N 0 3 390.434 2.388 50 10 GECAHN CCN(CC)C(=O)c1cn([C@@H]2CCCN(Cc3cc(OC)ccc3O)C2)nn1 ZINC000015002439 210142355 /nfs/dbraw/zinc/14/23/55/210142355.db2.gz VYBHWFHSDMWINL-MRXNPFEDSA-N 0 3 387.484 2.311 50 10 GECAHN COc1ccc(N2CCN([C@@H]3CCCN(CC(=O)N(C)C(C)C)C3)CC2)cc1 ZINC000072171454 136167592 /nfs/dbraw/zinc/16/75/92/136167592.db2.gz WRHIDDKNGIQZNT-HXUWFJFHSA-N 0 3 388.556 2.148 50 10 GECAHN CCOC(=O)N1CCN([C@@H]2CCC[N@H+](Cc3cc(OC)ccc3[O-])C2)CC1 ZINC000019228097 210233918 /nfs/dbraw/zinc/23/39/18/210233918.db2.gz HDLNZEATEOOLQL-QGZVFWFLSA-N 0 3 377.485 2.139 50 10 GECAHN CCOC(=O)N1CCN([C@@H]2CCC[N@@H+](Cc3cc(OC)ccc3[O-])C2)CC1 ZINC000019228097 210233921 /nfs/dbraw/zinc/23/39/21/210233921.db2.gz HDLNZEATEOOLQL-QGZVFWFLSA-N 0 3 377.485 2.139 50 10 GECAHN CCOC(=O)N1CCN([C@@H]2CCCN(Cc3cc(OC)ccc3O)C2)CC1 ZINC000019228097 210233928 /nfs/dbraw/zinc/23/39/28/210233928.db2.gz HDLNZEATEOOLQL-QGZVFWFLSA-N 0 3 377.485 2.139 50 10 GECAHN CCOC(=O)N1CCN([C@H]2CCC[N@H+](Cc3cc(OC)ccc3[O-])C2)CC1 ZINC000019228100 210233950 /nfs/dbraw/zinc/23/39/50/210233950.db2.gz HDLNZEATEOOLQL-KRWDZBQOSA-N 0 3 377.485 2.139 50 10 GECAHN CCOC(=O)N1CCN([C@H]2CCC[N@@H+](Cc3cc(OC)ccc3[O-])C2)CC1 ZINC000019228100 210233952 /nfs/dbraw/zinc/23/39/52/210233952.db2.gz HDLNZEATEOOLQL-KRWDZBQOSA-N 0 3 377.485 2.139 50 10 GECAHN CCOC(=O)N1CCN([C@H]2CCCN(Cc3cc(OC)ccc3O)C2)CC1 ZINC000019228100 210233958 /nfs/dbraw/zinc/23/39/58/210233958.db2.gz HDLNZEATEOOLQL-KRWDZBQOSA-N 0 3 377.485 2.139 50 10 GECAHN CCN(CC)C(=O)c1cn([C@H]2CCC[N@@H+](Cc3ccc(OC)cc3[O-])C2)nn1 ZINC000015067591 210148425 /nfs/dbraw/zinc/14/84/25/210148425.db2.gz MRNZIEOABVBZHS-INIZCTEOSA-N 0 3 387.484 2.311 50 10 GECAHN CCN(CC)C(=O)c1cn([C@H]2CCC[N@H+](Cc3ccc(OC)cc3[O-])C2)nn1 ZINC000015067591 210148421 /nfs/dbraw/zinc/14/84/21/210148421.db2.gz MRNZIEOABVBZHS-INIZCTEOSA-N 0 3 387.484 2.311 50 10 GECAHN COc1ccc(/C=C2\SC(=S)N(CC(=O)OCCN(C)C)C2=O)cc1 ZINC000001215259 209314777 /nfs/dbraw/zinc/31/47/77/209314777.db2.gz JQLIPPHGBLEAJW-UVTDQMKNSA-N 0 3 380.491 2.001 50 10 GECAHN O=c1cc([C@@H]2CCC[N@@H+](C3CCN(c4ccc5c(c4)OCO5)CC3)C2)nc[n-]1 ZINC000023543046 209176790 /nfs/dbraw/zinc/17/67/90/209176790.db2.gz XMIKDRKGUXCGKC-OAHLLOKOSA-N 0 3 382.464 2.347 50 10 GECAHN O=c1cc([C@@H]2CCC[N@H+](C3CCN(c4ccc5c(c4)OCO5)CC3)C2)nc[n-]1 ZINC000023543046 209176794 /nfs/dbraw/zinc/17/67/94/209176794.db2.gz XMIKDRKGUXCGKC-OAHLLOKOSA-N 0 3 382.464 2.347 50 10 GECAHN C[C@@H](NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C)c1ccccc1 ZINC000004330467 570574752 /nfs/dbraw/zinc/57/47/52/570574752.db2.gz JMJWPDGFZQQNNH-OXQOHEQNSA-N 0 3 382.508 2.349 50 10 GECAHN C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccccc1[O-])CC2 ZINC000011995425 570597477 /nfs/dbraw/zinc/59/74/77/570597477.db2.gz BZZMYRUQVPITOA-AWEZNQCLSA-N 0 3 381.436 2.126 50 10 GECAHN C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@H+](Cc1ccccc1[O-])CC2 ZINC000011995425 570597478 /nfs/dbraw/zinc/59/74/78/570597478.db2.gz BZZMYRUQVPITOA-AWEZNQCLSA-N 0 3 381.436 2.126 50 10 GECAHN CN(C)[C@H](CNC(=O)C(=O)NCc1ccccc1)c1ccc2c(c1)CCCN2C ZINC000013008514 136200740 /nfs/dbraw/zinc/20/07/40/136200740.db2.gz QTKFIQJZHFSDLI-OAQYLSRUSA-N 0 3 394.519 2.104 50 10 GECAHN COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005340525 570557123 /nfs/dbraw/zinc/55/71/23/570557123.db2.gz KCZJHHHSZVSCRT-IBGZPJMESA-N 0 3 398.507 2.427 50 10 GECAHN COc1ccc(N2CCCN(CCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 ZINC000083947480 570981875 /nfs/dbraw/zinc/98/18/75/570981875.db2.gz ZTBQUWBITFNQBS-UHFFFAOYSA-N 0 3 386.496 2.072 50 10 GECAHN COc1ccc(/C=C2\SC(=S)N(CCC(=O)OCCN(C)C)C2=O)cc1 ZINC000001750261 209338762 /nfs/dbraw/zinc/33/87/62/209338762.db2.gz UXRWDXOOYIKQTG-QINSGFPZSA-N 0 3 394.518 2.391 50 10 GECAHN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000004330340 211542781 /nfs/dbraw/zinc/54/27/81/211542781.db2.gz VQHNXJFRMBCFQD-IBGZPJMESA-N 0 3 384.480 2.119 50 10 GECAHN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000004330336 570573347 /nfs/dbraw/zinc/57/33/47/570573347.db2.gz VQHNXJFRMBCFQD-LJQANCHMSA-N 0 3 384.480 2.119 50 10 GECAHN C[C@H](NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C)c1ccccc1 ZINC000004330456 570574704 /nfs/dbraw/zinc/57/47/04/570574704.db2.gz JMJWPDGFZQQNNH-JXFKEZNVSA-N 0 3 382.508 2.349 50 10 GECAHN COc1ccc(N2CCC(N3CC[C@@H](Nc4ncccn4)[C@H](O)C3)CC2)cc1 ZINC000299785509 570654192 /nfs/dbraw/zinc/65/41/92/570654192.db2.gz STQCSGLSHNXUPL-WOJBJXKFSA-N 0 3 383.496 2.001 50 10 GECAHN COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963988 221065492 /nfs/dbraw/zinc/06/54/92/221065492.db2.gz QYLONGKPEFLGOK-IBGZPJMESA-N 0 3 396.491 2.045 50 10 GECAHN COc1ccc(C[NH+]2CCC(n3cc(C(=O)NCC(C)C)nn3)CC2)c([O-])c1 ZINC000014879426 221316850 /nfs/dbraw/zinc/31/68/50/221316850.db2.gz GTHNPUUCZAHQPC-UHFFFAOYSA-N 0 3 387.484 2.215 50 10 GECAHN CN(Cc1ccc(N2CCCCC2)cc1)CN1C(=O)NC2(CCN(C)CC2)C1=O ZINC000008725907 136195546 /nfs/dbraw/zinc/19/55/46/136195546.db2.gz DIQICUCRWVDRMK-UHFFFAOYSA-N 0 3 399.539 2.082 50 10 GECAHN CN(C)[C@H](CNC(=O)C(=O)NC1CCCCC1)c1ccc2c(c1)CCCN2C ZINC000013008556 136200788 /nfs/dbraw/zinc/20/07/88/136200788.db2.gz ITOIXPDMWCEZGR-HXUWFJFHSA-N 0 3 386.540 2.237 50 10 GECAHN COc1ccc(C[NH2+][C@@H]2CCN(c3ccc(C(=O)NC4CC4)cn3)C2)c([O-])c1 ZINC000065256991 222117023 /nfs/dbraw/zinc/11/70/23/222117023.db2.gz CJOBYMYDPGKDSD-QGZVFWFLSA-N 0 3 382.464 2.057 50 10 GECAHN CCN1CCC(NC(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)CC1 ZINC000058168504 535468859 /nfs/dbraw/zinc/46/88/59/535468859.db2.gz CGMXFSBKBWHJDZ-UHFFFAOYSA-N 0 3 378.492 2.070 50 10 GECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)N(C)C)cc1 ZINC000005340576 570557304 /nfs/dbraw/zinc/55/73/04/570557304.db2.gz LQKJEUJPKWXWBQ-SFHVURJKSA-N 0 3 399.451 2.018 50 10 GECAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1F ZINC000008963926 221065251 /nfs/dbraw/zinc/06/52/51/221065251.db2.gz ZATBXHLQAANAMM-HXUWFJFHSA-N 0 3 398.482 2.484 50 10 GECAHN COc1ccc(N2CCN(Cc3coc([O-])c(C[NH+]4CCCC4)c3=O)CC2)cc1 ZINC000101374680 136189534 /nfs/dbraw/zinc/18/95/34/136189534.db2.gz MOZBBOBYYHEVDE-UHFFFAOYSA-N 0 3 399.491 2.272 50 10 GECAHN COc1cccc(C[NH2+][C@H]2CCN(c3ccc(C(=O)NC4CC4)cn3)C2)c1[O-] ZINC000065256986 222117801 /nfs/dbraw/zinc/11/78/01/222117801.db2.gz UVAVITDWRQBGDA-KRWDZBQOSA-N 0 3 382.464 2.057 50 10 GECAHN COC(=O)c1cc2ccccc2c(CN2CCN(c3ncccn3)CC2)c1O ZINC000025059938 570404762 /nfs/dbraw/zinc/40/47/62/570404762.db2.gz NBCRBGRQNWKHHU-UHFFFAOYSA-N 0 3 378.432 2.444 50 10 GECAHN COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005340527 570557296 /nfs/dbraw/zinc/55/72/96/570557296.db2.gz KCZJHHHSZVSCRT-LJQANCHMSA-N 0 3 398.507 2.427 50 10 GECAHN COc1ccc(/C=C2/SC(=S)N(CC(=O)OCCN(C)C)C2=O)cc1 ZINC000016873063 570915768 /nfs/dbraw/zinc/91/57/68/570915768.db2.gz JQLIPPHGBLEAJW-GXDHUFHOSA-N 0 3 380.491 2.001 50 10 GECAHN COc1ccc(O)c(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c1 ZINC000012079142 221148147 /nfs/dbraw/zinc/14/81/47/221148147.db2.gz IUXQDKIEIASSSG-KRWDZBQOSA-N 0 3 399.495 2.456 50 10 GECAHN COc1ccc(CN[C@@H]2CCCN(c3ncccn3)C2)cc1Cn1cccn1 ZINC000012836991 221237886 /nfs/dbraw/zinc/23/78/86/221237886.db2.gz PFYKAUJGFPXWOR-LJQANCHMSA-N 0 3 378.480 2.489 50 10 GECAHN CCN(CC)CCOC(=O)c1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1 ZINC000101268485 570818826 /nfs/dbraw/zinc/81/88/26/570818826.db2.gz ZKTJXJPFLFPBNM-UHFFFAOYSA-N 0 3 390.436 2.317 50 10 GECAHN COc1ccc([O-])c(C[NH2+][C@H]2CCN(c3ccc(C(=O)NC4CC4)cn3)C2)c1 ZINC000065256994 222117107 /nfs/dbraw/zinc/11/71/07/222117107.db2.gz OBCQKCYDWGDYFD-KRWDZBQOSA-N 0 3 382.464 2.057 50 10 GECAHN COc1cccc(/C=C2\SC(=S)N(CCC(=O)OCCN(C)C)C2=O)c1 ZINC000002901039 570317889 /nfs/dbraw/zinc/31/78/89/570317889.db2.gz ARTZAUFDEKMFJC-QINSGFPZSA-N 0 3 394.518 2.391 50 10 GECAHN Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005340194 570701701 /nfs/dbraw/zinc/70/17/01/570701701.db2.gz BUYDZGDZJWFOOZ-FQEVSTJZSA-N 0 3 382.508 2.096 50 10 GECAHN CCN(CC)C(=O)c1cn([C@@H]2CCC[N@H+](Cc3ccc(OC)cc3[O-])C2)nn1 ZINC000015067589 221329067 /nfs/dbraw/zinc/32/90/67/221329067.db2.gz MRNZIEOABVBZHS-MRXNPFEDSA-N 0 3 387.484 2.311 50 10 GECAHN CCN(CC)C(=O)c1cn([C@@H]2CCC[N@@H+](Cc3ccc(OC)cc3[O-])C2)nn1 ZINC000015067589 221329069 /nfs/dbraw/zinc/32/90/69/221329069.db2.gz MRNZIEOABVBZHS-MRXNPFEDSA-N 0 3 387.484 2.311 50 10 GECAHN O=C1NCCNC12CC[NH+](Cc1ccc(OCc3ccccc3)cc1[O-])CC2 ZINC000067758211 222157252 /nfs/dbraw/zinc/15/72/52/222157252.db2.gz ISUBWQMUMOWJCJ-UHFFFAOYSA-N 0 3 381.476 2.025 50 10 GECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCC2=CCCCC2)N(C)C)cc1 ZINC000005340340 570557091 /nfs/dbraw/zinc/55/70/91/570557091.db2.gz NOAUNWJTKASQKH-FQEVSTJZSA-N 0 3 386.540 2.478 50 10 GECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N(C)C)cc1 ZINC000004330448 570574799 /nfs/dbraw/zinc/57/47/99/570574799.db2.gz HHNJLPDHBIIZKW-SFHVURJKSA-N 0 3 390.434 2.388 50 10 GECAHN COc1ccc(C[N@@H+]2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c([O-])c1 ZINC000011881590 221134343 /nfs/dbraw/zinc/13/43/43/221134343.db2.gz NNVHJQAHOMSYHP-QGZVFWFLSA-N 0 3 399.495 2.456 50 10 GECAHN COc1ccc(C[N@H+]2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c([O-])c1 ZINC000011881590 221134348 /nfs/dbraw/zinc/13/43/48/221134348.db2.gz NNVHJQAHOMSYHP-QGZVFWFLSA-N 0 3 399.495 2.456 50 10 GECAHN COc1ccc(O)c(CN2CCC[C@@H](n3cc(C(=O)NCC(C)C)nn3)C2)c1 ZINC000012125868 221156292 /nfs/dbraw/zinc/15/62/92/221156292.db2.gz NPZUQKIHPQXRIO-MRXNPFEDSA-N 0 3 387.484 2.215 50 10 GECAHN COc1cccc(C[N@@H+]2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)c1[O-] ZINC000015067454 221329408 /nfs/dbraw/zinc/32/94/08/221329408.db2.gz HZHMUOGGNVYXTA-QGZVFWFLSA-N 0 3 399.495 2.329 50 10 GECAHN COc1cccc(C[N@H+]2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)c1[O-] ZINC000015067454 221329410 /nfs/dbraw/zinc/32/94/10/221329410.db2.gz HZHMUOGGNVYXTA-QGZVFWFLSA-N 0 3 399.495 2.329 50 10 GECAHN CN(C)c1ccc(CNCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000017317368 221384206 /nfs/dbraw/zinc/38/42/06/221384206.db2.gz CMOGHWDZLNJSRA-UHFFFAOYSA-N 0 3 389.521 2.063 50 10 GECAHN COc1cccc(C[NH2+][C@@H]2CCN(c3ccc(C(=O)NC4CC4)cn3)C2)c1[O-] ZINC000065256985 222117905 /nfs/dbraw/zinc/11/79/05/222117905.db2.gz UVAVITDWRQBGDA-QGZVFWFLSA-N 0 3 382.464 2.057 50 10 GECAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)cc1)c1ccc2c(c1)CCN2C ZINC000008963918 221065340 /nfs/dbraw/zinc/06/53/40/221065340.db2.gz LOOVQEXAVAFVEF-IBGZPJMESA-N 0 3 384.455 2.176 50 10 GECAHN Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1 ZINC000008963844 221065627 /nfs/dbraw/zinc/06/56/27/221065627.db2.gz BOFAGZWKMKCIGG-OAQYLSRUSA-N 0 3 394.519 2.023 50 10 GECAHN Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)cc1 ZINC000008963843 221065683 /nfs/dbraw/zinc/06/56/83/221065683.db2.gz BOFAGZWKMKCIGG-NRFANRHFSA-N 0 3 394.519 2.023 50 10 GECAHN COc1cccc(C[N@@H+]2CCCC[C@H]2CCn2cc(C(=O)NC3CC3)nn2)c1[O-] ZINC000015067456 221329904 /nfs/dbraw/zinc/32/99/04/221329904.db2.gz HZHMUOGGNVYXTA-KRWDZBQOSA-N 0 3 399.495 2.329 50 10 GECAHN COc1cccc(C[N@H+]2CCCC[C@H]2CCn2cc(C(=O)NC3CC3)nn2)c1[O-] ZINC000015067456 221329906 /nfs/dbraw/zinc/32/99/06/221329906.db2.gz HZHMUOGGNVYXTA-KRWDZBQOSA-N 0 3 399.495 2.329 50 10 GECAHN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)OCCN(C)C)C1=O ZINC000002229877 570279814 /nfs/dbraw/zinc/27/98/14/570279814.db2.gz LQYDIXBLSXXIQT-QINSGFPZSA-N 0 3 394.518 2.391 50 10 GECAHN CN(CCc1ccccc1)[C@H]1CCCN(C(=O)CN2C(=O)CSC2=S)C1 ZINC000012091157 570607660 /nfs/dbraw/zinc/60/76/60/570607660.db2.gz XSPDZYDTGSKQBD-INIZCTEOSA-N 0 3 391.562 2.012 50 10 GECAHN