smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C[C@@]2(CCN(c3cc[nH+]c4cc(Cl)ccc43)C2)OC1=O ZINC000072411890 277201311 /nfs/dbraw/zinc/20/13/11/277201311.db2.gz HDYRDXPWIHHGSP-MRXNPFEDSA-N 1 1 317.776 2.919 30 0 DFACMO CC(C)CCN1C[C@]2(CCC[N@H+](Cc3c[nH]cn3)C2)CCC1=O ZINC000082096589 192354901 /nfs/dbraw/zinc/35/49/01/192354901.db2.gz BRCXEXOZXNXNID-GOSISDBHSA-N 1 1 318.465 2.660 30 0 DFACMO CC(C)CCN1C[C@]2(CCC[N@@H+](Cc3c[nH]cn3)C2)CCC1=O ZINC000082096589 192354904 /nfs/dbraw/zinc/35/49/04/192354904.db2.gz BRCXEXOZXNXNID-GOSISDBHSA-N 1 1 318.465 2.660 30 0 DFACMO CC(C)CCN1C[C@]2(CCC[N@H+](Cc3cnc[nH]3)C2)CCC1=O ZINC000082096589 192354905 /nfs/dbraw/zinc/35/49/05/192354905.db2.gz BRCXEXOZXNXNID-GOSISDBHSA-N 1 1 318.465 2.660 30 0 DFACMO CC(C)CCN1C[C@]2(CCC[N@@H+](Cc3cnc[nH]3)C2)CCC1=O ZINC000082096589 192354908 /nfs/dbraw/zinc/35/49/08/192354908.db2.gz BRCXEXOZXNXNID-GOSISDBHSA-N 1 1 318.465 2.660 30 0 DFACMO O=C1CCCN1[C@@H]1CCC[N@@H+](CCc2c[nH]c3ccccc23)C1 ZINC000071712126 191010829 /nfs/dbraw/zinc/01/08/29/191010829.db2.gz HJXUGNWNIASPBA-MRXNPFEDSA-N 1 1 311.429 2.797 30 0 DFACMO c1c(C[N@H+]2CCC[C@@H](c3ccccc3)CC2)nn2c1CNCC2 ZINC000072171716 191069100 /nfs/dbraw/zinc/06/91/00/191069100.db2.gz KGUCVGHVBPIMSR-QGZVFWFLSA-N 1 1 310.445 2.756 30 0 DFACMO NC(=O)C[C@@H]1CCC[N@@H+](Cc2cccc(-c3ccccn3)c2)C1 ZINC000093809008 193309739 /nfs/dbraw/zinc/30/97/39/193309739.db2.gz WOVXDSBRFIGFFW-INIZCTEOSA-N 1 1 309.413 2.836 30 0 DFACMO Cc1[nH+]ccn1C[C@@H](C)CNC(=O)N1CCS[C@@H](C(C)C)C1 ZINC000073950060 426035368 /nfs/dbraw/zinc/03/53/68/426035368.db2.gz OKLMIQGKVNWKKV-DZGCQCFKSA-N 1 1 324.494 2.611 30 0 DFACMO Cc1cccc([C@@H](C(=O)N2CC(c3ccncc3)C2)[NH+](C)C)c1 ZINC000072165367 191065650 /nfs/dbraw/zinc/06/56/50/191065650.db2.gz HHTGBMHXDAZDMT-SFHVURJKSA-N 1 1 309.413 2.619 30 0 DFACMO C[N@@H+](Cc1noc2c1CCCC2)[C@@H]1CCOC2(CCOCC2)C1 ZINC000082138581 192360748 /nfs/dbraw/zinc/36/07/48/192360748.db2.gz PDPTXPJOBIZVSH-CQSZACIVSA-N 1 1 320.433 2.713 30 0 DFACMO CCc1cccc(NC(=O)CN2CC[C@@H]3[C@@H](CCC[N@H+]3C)C2)c1 ZINC000229957752 542891617 /nfs/dbraw/zinc/89/16/17/542891617.db2.gz VQTGMRNKIKUBTB-FUHWJXTLSA-N 1 1 315.461 2.604 30 0 DFACMO C[C@@H]1CC[N@@H+](CC(=O)NCc2cccnc2)[C@H]2CCCC[C@H]12 ZINC000071908301 426003459 /nfs/dbraw/zinc/00/34/59/426003459.db2.gz UNXYUBGYNSAACF-OIISXLGYSA-N 1 1 301.434 2.598 30 0 DFACMO CC(C)[N@H+](C)Cc1ccccc1CNC(=O)[C@@H]1CCCCN1C ZINC000069871877 425961701 /nfs/dbraw/zinc/96/17/01/425961701.db2.gz HCVIHECLXOPIEH-SFHVURJKSA-N 1 1 317.477 2.627 30 0 DFACMO CC(C)[N@@H+](C)Cc1ccccc1CNC(=O)[C@@H]1CCCCN1C ZINC000069871877 425961705 /nfs/dbraw/zinc/96/17/05/425961705.db2.gz HCVIHECLXOPIEH-SFHVURJKSA-N 1 1 317.477 2.627 30 0 DFACMO O[C@@H](C[NH+]1CCOCC1)c1ccc(-c2ccnc3[nH]ccc32)cc1 ZINC000072152574 191057312 /nfs/dbraw/zinc/05/73/12/191057312.db2.gz AHHRGXORQVZYDC-SFHVURJKSA-N 1 1 323.396 2.596 30 0 DFACMO Cc1cc2nc(-c3ccccc3)cc(N3CCC[N@H+](C)CC3)n2n1 ZINC000072453671 191171070 /nfs/dbraw/zinc/17/10/70/191171070.db2.gz YWGJECANYZFBMS-UHFFFAOYSA-N 1 1 321.428 2.847 30 0 DFACMO O=c1cc(C[NH+]2CC(c3cccnc3)C2)[nH]c2c(F)cccc12 ZINC000091757766 193102876 /nfs/dbraw/zinc/10/28/76/193102876.db2.gz QAOYHRVEVQPVAY-UHFFFAOYSA-N 1 1 309.344 2.662 30 0 DFACMO CC[N@@H+](CC(=O)N1CCCCC[C@@H]1c1c(C)n[nH]c1C)C1CC1 ZINC000097233752 426460308 /nfs/dbraw/zinc/46/03/08/426460308.db2.gz RCGTXIFPXWULKX-MRXNPFEDSA-N 1 1 318.465 2.955 30 0 DFACMO O=C1CCCN1[C@H]1CCC[N@@H+](CCc2c[nH]c3ccccc23)C1 ZINC000071712125 191010561 /nfs/dbraw/zinc/01/05/61/191010561.db2.gz HJXUGNWNIASPBA-INIZCTEOSA-N 1 1 311.429 2.797 30 0 DFACMO O=C(CCCc1cn[nH]c1)N1CCC[N@H+](C2CCCCC2)CC1 ZINC000077437459 191714414 /nfs/dbraw/zinc/71/44/14/191714414.db2.gz OAICEKIQKBMWGV-UHFFFAOYSA-N 1 1 318.465 2.599 30 0 DFACMO Cc1nnc2sc(C3=CC[N@@H+](Cc4ccccc4)CC3)nn12 ZINC000226250536 426618495 /nfs/dbraw/zinc/61/84/95/426618495.db2.gz HBAIJLOXXLTWIF-UHFFFAOYSA-N 1 1 311.414 2.784 30 0 DFACMO CN1C[C@]2(CCN(c3cc[nH+]c4cc(Cl)ccc43)C2)OC1=O ZINC000072411891 277207763 /nfs/dbraw/zinc/20/77/63/277207763.db2.gz HDYRDXPWIHHGSP-INIZCTEOSA-N 1 1 317.776 2.919 30 0 DFACMO c1cn(CC2CC2)c([C@H]2CCCN(c3ncnc4c3CCC4)C2)[nH+]1 ZINC000082108115 192356790 /nfs/dbraw/zinc/35/67/90/192356790.db2.gz OAKUFMVTSFURMR-HNNXBMFYSA-N 1 1 323.444 2.956 30 0 DFACMO C[C@@H]1CC[N@@H+](CC(=O)NCc2cccnc2)[C@@H]2CCCC[C@H]12 ZINC000252475143 257258780 /nfs/dbraw/zinc/25/87/80/257258780.db2.gz UNXYUBGYNSAACF-DJIMGWMZSA-N 1 1 301.434 2.598 30 0 DFACMO Cc1nnc(NC2CC[NH+](Cc3cc(F)cc(F)c3)CC2)o1 ZINC000095381310 426370673 /nfs/dbraw/zinc/37/06/73/426370673.db2.gz GJIBEHYYFZZAMX-UHFFFAOYSA-N 1 1 308.332 2.733 30 0 DFACMO COc1ccc([C@@H](C)C(=O)NCCC2=CC[N@@H+](C)CC2)cc1 ZINC000095450928 185368959 /nfs/dbraw/zinc/36/89/59/185368959.db2.gz PLSPVVIHSCQGRT-CQSZACIVSA-N 1 1 302.418 2.567 30 0 DFACMO O=C(Nc1ccc2nc[nH]c2c1)c1ccccc1[C@H]1CC[NH2+]C1 ZINC000072152337 191057729 /nfs/dbraw/zinc/05/77/29/191057729.db2.gz MTVWTAVGEPANMV-LBPRGKRZSA-N 1 1 306.369 2.892 30 0 DFACMO COc1ccc(-n2nc(C)nc2C[C@H]2CCCC[N@H+]2C)cc1 ZINC000065531921 184361647 /nfs/dbraw/zinc/36/16/47/184361647.db2.gz ZXOGELINRYVIAI-OAHLLOKOSA-N 1 1 300.406 2.611 30 0 DFACMO C[C@@H]1CC[N@@H+](CC(=O)NCc2cccnc2)[C@H]2CCCC[C@@H]12 ZINC000252475144 257258921 /nfs/dbraw/zinc/25/89/21/257258921.db2.gz UNXYUBGYNSAACF-PVAVHDDUSA-N 1 1 301.434 2.598 30 0 DFACMO Cc1cc(C)n([C@H](C)CC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)n1 ZINC000089591683 426297972 /nfs/dbraw/zinc/29/79/72/426297972.db2.gz PHXNLNCWTROHTM-IAGOWNOFSA-N 1 1 320.481 2.688 30 0 DFACMO Cc1ccc(C[N@@H+](C)Cc2cnn(C)c2C)n1-c1cccnc1 ZINC000071738608 191019585 /nfs/dbraw/zinc/01/95/85/191019585.db2.gz XZSFNPSDVUUPLA-UHFFFAOYSA-N 1 1 309.417 2.855 30 0 DFACMO Cc1ccc(C[N@H+](C)Cc2cnn(C)c2C)n1-c1cccnc1 ZINC000071738608 191019588 /nfs/dbraw/zinc/01/95/88/191019588.db2.gz XZSFNPSDVUUPLA-UHFFFAOYSA-N 1 1 309.417 2.855 30 0 DFACMO Cc1cccc([C@H](C(=O)N2CC(c3ccncc3)C2)[NH+](C)C)c1 ZINC000072165368 191065899 /nfs/dbraw/zinc/06/58/99/191065899.db2.gz HHTGBMHXDAZDMT-GOSISDBHSA-N 1 1 309.413 2.619 30 0 DFACMO NC(=O)C[C@H]1CCC[N@@H+](Cc2cccc(-c3ccccn3)c2)C1 ZINC000093809007 193310744 /nfs/dbraw/zinc/31/07/44/193310744.db2.gz WOVXDSBRFIGFFW-MRXNPFEDSA-N 1 1 309.413 2.836 30 0 DFACMO CC[N@@H+](CC(=O)N1CCCCC[C@H]1c1c(C)n[nH]c1C)C1CC1 ZINC000097233754 284387081 /nfs/dbraw/zinc/38/70/81/284387081.db2.gz RCGTXIFPXWULKX-INIZCTEOSA-N 1 1 318.465 2.955 30 0 DFACMO Cc1cc(C)n([C@@H](C)CC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)n1 ZINC000089591680 301247888 /nfs/dbraw/zinc/24/78/88/301247888.db2.gz PHXNLNCWTROHTM-DLBZAZTESA-N 1 1 320.481 2.688 30 0 DFACMO CC(C)CCN1C[C@@]2(CCC[N@H+](Cc3c[nH]cn3)C2)CCC1=O ZINC000082096588 192355126 /nfs/dbraw/zinc/35/51/26/192355126.db2.gz BRCXEXOZXNXNID-SFHVURJKSA-N 1 1 318.465 2.660 30 0 DFACMO CC(C)CCN1C[C@@]2(CCC[N@@H+](Cc3c[nH]cn3)C2)CCC1=O ZINC000082096588 192355129 /nfs/dbraw/zinc/35/51/29/192355129.db2.gz BRCXEXOZXNXNID-SFHVURJKSA-N 1 1 318.465 2.660 30 0 DFACMO CC(C)CCN1C[C@@]2(CCC[N@H+](Cc3cnc[nH]3)C2)CCC1=O ZINC000082096588 192355131 /nfs/dbraw/zinc/35/51/31/192355131.db2.gz BRCXEXOZXNXNID-SFHVURJKSA-N 1 1 318.465 2.660 30 0 DFACMO CC(C)CCN1C[C@@]2(CCC[N@@H+](Cc3cnc[nH]3)C2)CCC1=O ZINC000082096588 192355133 /nfs/dbraw/zinc/35/51/33/192355133.db2.gz BRCXEXOZXNXNID-SFHVURJKSA-N 1 1 318.465 2.660 30 0 DFACMO Cc1ccc(C[NH+]2CCN(c3ncnc4ccccc43)CC2)o1 ZINC000072147983 191054645 /nfs/dbraw/zinc/05/46/45/191054645.db2.gz GFUQLDAOCJMHHY-UHFFFAOYSA-N 1 1 308.385 2.853 30 0 DFACMO COc1ccc2c(c1)C=C(C[N@@H+]1CCCn3cncc3C1)CO2 ZINC000072167703 191066558 /nfs/dbraw/zinc/06/65/58/191066558.db2.gz AEPAPXOEAFSBJM-UHFFFAOYSA-N 1 1 311.385 2.573 30 0 DFACMO COc1ccc2c(c1)C=C(C[N@H+]1CCCn3cncc3C1)CO2 ZINC000072167703 191066561 /nfs/dbraw/zinc/06/65/61/191066561.db2.gz AEPAPXOEAFSBJM-UHFFFAOYSA-N 1 1 311.385 2.573 30 0 DFACMO Cc1cccn2c(C[N@H+]3CC[C@H](Oc4ccncc4)C3)cnc12 ZINC000093866065 193320897 /nfs/dbraw/zinc/32/08/97/193320897.db2.gz XBJTZVPLQCBHRM-KRWDZBQOSA-N 1 1 308.385 2.691 30 0 DFACMO CC[N@@H+]1CC=C(c2nn3c(nnc3-c3ccccc3)s2)CC1 ZINC000226250135 426618352 /nfs/dbraw/zinc/61/83/52/426618352.db2.gz NETUCRGLWSBSIJ-UHFFFAOYSA-N 1 1 311.414 2.962 30 0 DFACMO O=C(Nc1ccc2nc[nH]c2c1)c1ccccc1[C@@H]1CC[NH2+]C1 ZINC000072152336 191058304 /nfs/dbraw/zinc/05/83/04/191058304.db2.gz MTVWTAVGEPANMV-GFCCVEGCSA-N 1 1 306.369 2.892 30 0 DFACMO Cc1cccc(-c2nnc3sc(C4=CC[N@H+](C)CC4)nn32)c1 ZINC000226250260 426617525 /nfs/dbraw/zinc/61/75/25/426617525.db2.gz ZUJMGPMFJQMYPN-UHFFFAOYSA-N 1 1 311.414 2.880 30 0 DFACMO Cc1cccc(-c2nnc3sc(C4=CC[N@@H+](C)CC4)nn32)c1 ZINC000226250260 426617530 /nfs/dbraw/zinc/61/75/30/426617530.db2.gz ZUJMGPMFJQMYPN-UHFFFAOYSA-N 1 1 311.414 2.880 30 0 DFACMO c1c(C[N@H+]2CCC[C@H](c3ccccc3)CC2)nn2c1CNCC2 ZINC000072171717 191069964 /nfs/dbraw/zinc/06/99/64/191069964.db2.gz KGUCVGHVBPIMSR-KRWDZBQOSA-N 1 1 310.445 2.756 30 0 DFACMO NC(=O)C[C@H]1CCC[N@@H+](Cc2c(F)cccc2N2CCCC2)C1 ZINC000093809322 193309759 /nfs/dbraw/zinc/30/97/59/193309759.db2.gz BLHUPBZHHQIGND-CQSZACIVSA-N 1 1 319.424 2.513 30 0 DFACMO Cc1cccn2c(C[N@H+]3CC[C@@H](Oc4ccncc4)C3)cnc12 ZINC000093866066 193320816 /nfs/dbraw/zinc/32/08/16/193320816.db2.gz XBJTZVPLQCBHRM-QGZVFWFLSA-N 1 1 308.385 2.691 30 0 DFACMO COc1cccc(C[N@H+]2CCOC[C@H](Oc3ccccc3)C2)c1 ZINC000096113203 426398445 /nfs/dbraw/zinc/39/84/45/426398445.db2.gz JFDBHZWJHNPADY-LJQANCHMSA-N 1 1 313.397 2.975 30 0 DFACMO Cc1ccsc1-c1nccn1CC[N@H+]1CCCC[C@H]1CO ZINC000072167858 191066053 /nfs/dbraw/zinc/06/60/53/191066053.db2.gz VPQGAUDZQZQZRM-AWEZNQCLSA-N 1 1 305.447 2.767 30 0 DFACMO COc1ccc(-n2nc(C)nc2C[C@@H]2CCCC[N@H+]2C)cc1 ZINC000065531918 184361605 /nfs/dbraw/zinc/36/16/05/184361605.db2.gz ZXOGELINRYVIAI-HNNXBMFYSA-N 1 1 300.406 2.611 30 0 DFACMO Cc1cc(F)ccc1N1CCC([N@H+]2C[C@@H](C)[C@@](C)(O)C2)CC1 ZINC000091943858 193129757 /nfs/dbraw/zinc/12/97/57/193129757.db2.gz ATYVHAROSMGTAD-KDOFPFPSSA-N 1 1 306.425 2.806 30 0 DFACMO CCc1cccc(NC(=O)CN2CC[C@H]3[C@@H](CCC[N@H+]3C)C2)c1 ZINC000229957767 542891750 /nfs/dbraw/zinc/89/17/50/542891750.db2.gz VQTGMRNKIKUBTB-WMZOPIPTSA-N 1 1 315.461 2.604 30 0 DFACMO COCC[N@H+]1CCC[C@]2(CCN(Cc3cc(F)cc(F)c3)C2)C1 ZINC000067818337 425913761 /nfs/dbraw/zinc/91/37/61/425913761.db2.gz XYDNVPKFLXSAHT-SFHVURJKSA-N 1 1 324.415 2.899 30 0 DFACMO C[C@@H](c1cccc(S(N)(=O)=O)c1)[N@H+](C)Cc1ccccc1F ZINC000069772756 425956479 /nfs/dbraw/zinc/95/64/79/425956479.db2.gz BXORYXNYAXKIOB-LBPRGKRZSA-N 1 1 322.405 2.666 30 0 DFACMO C[C@@H](c1cccc(S(N)(=O)=O)c1)[N@@H+](C)Cc1ccccc1F ZINC000069772756 425956481 /nfs/dbraw/zinc/95/64/81/425956481.db2.gz BXORYXNYAXKIOB-LBPRGKRZSA-N 1 1 322.405 2.666 30 0 DFACMO Cc1ccccc1[C@H]1CC[N@@H+](CCn2cc3[nH]cccc-3c2=O)C1 ZINC000065532143 281391826 /nfs/dbraw/zinc/39/18/26/281391826.db2.gz GDYPQDJTRDREHF-INIZCTEOSA-N 1 1 321.424 2.835 30 0 DFACMO c1cn(CC2CC2)c([C@@H]2CCCN(c3ncnc4c3CCC4)C2)[nH+]1 ZINC000082108114 192356105 /nfs/dbraw/zinc/35/61/05/192356105.db2.gz OAKUFMVTSFURMR-OAHLLOKOSA-N 1 1 323.444 2.956 30 0 DFACMO Cc1ccsc1-c1nccn1CC[N@H+]1CCCC[C@@H]1CO ZINC000072167857 191066745 /nfs/dbraw/zinc/06/67/45/191066745.db2.gz VPQGAUDZQZQZRM-CQSZACIVSA-N 1 1 305.447 2.767 30 0 DFACMO NC(=O)C[C@@H]1CCC[N@@H+](Cc2c(F)cccc2N2CCCC2)C1 ZINC000093809323 193310959 /nfs/dbraw/zinc/31/09/59/193310959.db2.gz BLHUPBZHHQIGND-AWEZNQCLSA-N 1 1 319.424 2.513 30 0 DFACMO Cc1csc([C@H](NC(=O)NC[C@@H](C)[N@@H+](C)C2CC2)C2CC2)n1 ZINC000074100139 426040005 /nfs/dbraw/zinc/04/00/05/426040005.db2.gz ZVWNQTUPVVLTNS-BXUZGUMPSA-N 1 1 322.478 2.685 30 0 DFACMO Cn1cnc2cc(C(=O)N3CC[N@H+](C)Cc4ccccc43)ccc21 ZINC000097229591 426460625 /nfs/dbraw/zinc/46/06/25/426460625.db2.gz OASXFYOQNSBHHE-UHFFFAOYSA-N 1 1 320.396 2.666 30 0 DFACMO Cn1cnc2cc(C(=O)N3CC[N@@H+](C)Cc4ccccc43)ccc21 ZINC000097229591 426460628 /nfs/dbraw/zinc/46/06/28/426460628.db2.gz OASXFYOQNSBHHE-UHFFFAOYSA-N 1 1 320.396 2.666 30 0 DFACMO C[C@@H]1CC[N@@H+](CC(=O)NCc2cccnc2)[C@@H]2CCCC[C@@H]12 ZINC000229690961 426639429 /nfs/dbraw/zinc/63/94/29/426639429.db2.gz UNXYUBGYNSAACF-HYVNUMGLSA-N 1 1 301.434 2.598 30 0 DFACMO C[C@H]1CCCC[N@H+]1C1CN(C(=O)c2ccc(-c3cc[nH]n3)cc2)C1 ZINC000067675747 278331247 /nfs/dbraw/zinc/33/12/47/278331247.db2.gz ZQOOVXAXEWLOOH-AWEZNQCLSA-N 1 1 324.428 2.776 30 0 DFACMO O[C@@H]1C[N@@H+](Cc2cccc(N3CCOCC3)c2)Cc2ccccc21 ZINC000082136988 192360694 /nfs/dbraw/zinc/36/06/94/192360694.db2.gz FKZBXYNNWZTKRE-HXUWFJFHSA-N 1 1 324.424 2.572 30 0 DFACMO COc1ccc2cc(C[N@@H+](C)Cc3ccncc3C)c(=O)[nH]c2c1 ZINC000067513872 425911126 /nfs/dbraw/zinc/91/11/26/425911126.db2.gz VZEOYJQZPXLWJB-UHFFFAOYSA-N 1 1 323.396 2.872 30 0 DFACMO CC[C@@H](Nc1nc(N)[nH+]cc1C)c1ccc(OC)c(OC)c1 ZINC000091664547 193087068 /nfs/dbraw/zinc/08/70/68/193087068.db2.gz AFBYWSWFUQAROI-GFCCVEGCSA-N 1 1 302.378 2.948 30 0 DFACMO Cc1[nH+]ccn1C[C@H](C)CNC(=O)N1CCS[C@@H](C(C)C)C1 ZINC000073950062 426035534 /nfs/dbraw/zinc/03/55/34/426035534.db2.gz OKLMIQGKVNWKKV-UKRRQHHQSA-N 1 1 324.494 2.611 30 0 DFACMO Cc1csc([C@@H](NC(=O)NC[C@H](C)[N@@H+](C)C2CC2)C2CC2)n1 ZINC000074100148 426039832 /nfs/dbraw/zinc/03/98/32/426039832.db2.gz ZVWNQTUPVVLTNS-FZMZJTMJSA-N 1 1 322.478 2.685 30 0 DFACMO COCCC(=O)N1CCC(Nc2cc[nH+]c3ccsc32)CC1 ZINC000089410003 426289334 /nfs/dbraw/zinc/28/93/34/426289334.db2.gz HVKMPGFXDMBQHV-UHFFFAOYSA-N 1 1 319.430 2.736 30 0 DFACMO Cc1[nH+]ccn1-c1ccccc1Cn1cc2[nH]cccc-2c1=O ZINC000065535451 184362278 /nfs/dbraw/zinc/36/22/78/184362278.db2.gz ZYEFSTJHVJFUQK-UHFFFAOYSA-N 1 1 304.353 2.732 30 0 DFACMO Cc1csc([C@H](NC(=O)NC[C@H](C)[N@@H+](C)C2CC2)C2CC2)n1 ZINC000074100146 426040148 /nfs/dbraw/zinc/04/01/48/426040148.db2.gz ZVWNQTUPVVLTNS-SMDDNHRTSA-N 1 1 322.478 2.685 30 0 DFACMO O[C@H]1C[N@@H+](Cc2cccc(N3CCOCC3)c2)Cc2ccccc21 ZINC000082136986 192360372 /nfs/dbraw/zinc/36/03/72/192360372.db2.gz FKZBXYNNWZTKRE-FQEVSTJZSA-N 1 1 324.424 2.572 30 0 DFACMO COc1ccc(N[C@H]2CCC[N@H+](Cc3c[nH]cn3)C2)cc1OC ZINC000064044298 184292069 /nfs/dbraw/zinc/29/20/69/184292069.db2.gz WBZRQGVGVAMBEP-AWEZNQCLSA-N 1 1 316.405 2.503 30 0 DFACMO COc1ccc(N[C@H]2CCC[N@@H+](Cc3c[nH]cn3)C2)cc1OC ZINC000064044298 184292070 /nfs/dbraw/zinc/29/20/70/184292070.db2.gz WBZRQGVGVAMBEP-AWEZNQCLSA-N 1 1 316.405 2.503 30 0 DFACMO COc1ccc(N[C@H]2CCC[N@H+](Cc3cnc[nH]3)C2)cc1OC ZINC000064044298 184292071 /nfs/dbraw/zinc/29/20/71/184292071.db2.gz WBZRQGVGVAMBEP-AWEZNQCLSA-N 1 1 316.405 2.503 30 0 DFACMO COc1ccc(N[C@H]2CCC[N@@H+](Cc3cnc[nH]3)C2)cc1OC ZINC000064044298 184292072 /nfs/dbraw/zinc/29/20/72/184292072.db2.gz WBZRQGVGVAMBEP-AWEZNQCLSA-N 1 1 316.405 2.503 30 0 DFACMO CCN(CCc1nccs1)C(=O)[C@H](C)[N@@H+]1[C@H](C)CC[C@@H]1C ZINC000095979517 426381078 /nfs/dbraw/zinc/38/10/78/426381078.db2.gz WQJZIQDDYDEKIX-MJBXVCDLSA-N 1 1 309.479 2.795 30 0 DFACMO COc1ccc([C@H](C)C(=O)NCCC2=CC[N@@H+](C)CC2)cc1 ZINC000095450927 185369011 /nfs/dbraw/zinc/36/90/11/185369011.db2.gz PLSPVVIHSCQGRT-AWEZNQCLSA-N 1 1 302.418 2.567 30 0 DFACMO CC[C@H](Nc1nc(N)[nH+]cc1C)c1ccc(OC)c(OC)c1 ZINC000091664546 193086935 /nfs/dbraw/zinc/08/69/35/193086935.db2.gz AFBYWSWFUQAROI-LBPRGKRZSA-N 1 1 302.378 2.948 30 0 DFACMO COc1ccc(CN2CC[N@@H+](C)CC23CCCCC3)cc1O ZINC000093872003 193321703 /nfs/dbraw/zinc/32/17/03/193321703.db2.gz QALSXDWKPICJCL-UHFFFAOYSA-N 1 1 304.434 2.851 30 0 DFACMO COc1ccc(N[C@@H]2CCC[N@H+](Cc3c[nH]cn3)C2)cc1OC ZINC000064044297 184291907 /nfs/dbraw/zinc/29/19/07/184291907.db2.gz WBZRQGVGVAMBEP-CQSZACIVSA-N 1 1 316.405 2.503 30 0 DFACMO COc1ccc(N[C@@H]2CCC[N@@H+](Cc3c[nH]cn3)C2)cc1OC ZINC000064044297 184291909 /nfs/dbraw/zinc/29/19/09/184291909.db2.gz WBZRQGVGVAMBEP-CQSZACIVSA-N 1 1 316.405 2.503 30 0 DFACMO COc1ccc(N[C@@H]2CCC[N@H+](Cc3cnc[nH]3)C2)cc1OC ZINC000064044297 184291912 /nfs/dbraw/zinc/29/19/12/184291912.db2.gz WBZRQGVGVAMBEP-CQSZACIVSA-N 1 1 316.405 2.503 30 0 DFACMO COc1ccc(N[C@@H]2CCC[N@@H+](Cc3cnc[nH]3)C2)cc1OC ZINC000064044297 184291914 /nfs/dbraw/zinc/29/19/14/184291914.db2.gz WBZRQGVGVAMBEP-CQSZACIVSA-N 1 1 316.405 2.503 30 0 DFACMO CCc1cccc(NC(=O)CN2CC[C@H]3[C@H](CCC[N@H+]3C)C2)c1 ZINC000089289531 542528352 /nfs/dbraw/zinc/52/83/52/542528352.db2.gz VQTGMRNKIKUBTB-AEFFLSMTSA-N 1 1 315.461 2.604 30 0 DFACMO Cc1ccccc1-c1nnc2sc(C3=CC[N@H+](C)CC3)nn21 ZINC000226250272 426618727 /nfs/dbraw/zinc/61/87/27/426618727.db2.gz WEAFEZNSPPSBGK-UHFFFAOYSA-N 1 1 311.414 2.880 30 0 DFACMO Cc1ccccc1-c1nnc2sc(C3=CC[N@@H+](C)CC3)nn21 ZINC000226250272 426618730 /nfs/dbraw/zinc/61/87/30/426618730.db2.gz WEAFEZNSPPSBGK-UHFFFAOYSA-N 1 1 311.414 2.880 30 0 DFACMO CCC[N@@H+]1CC=C(c2nn3c(nnc3C(F)(F)F)s2)CC1 ZINC000073636309 191334516 /nfs/dbraw/zinc/33/45/16/191334516.db2.gz BCYQTMAPFPDBHF-UHFFFAOYSA-N 1 1 317.340 2.704 30 0 DFACMO Cc1nc2c(nc(C)nc2N(C)CC[N@@H+]2CCCC[C@@H]2C)o1 ZINC000055269573 183975486 /nfs/dbraw/zinc/97/54/86/183975486.db2.gz PMTLFRRVPBAOJN-NSHDSACASA-N 1 1 303.410 2.545 30 0 DFACMO C[N@@H+](Cc1noc2c1CCCC2)[C@H]1CCOC2(CCOCC2)C1 ZINC000082138582 192360298 /nfs/dbraw/zinc/36/02/98/192360298.db2.gz PDPTXPJOBIZVSH-AWEZNQCLSA-N 1 1 320.433 2.713 30 0 DFACMO COCC[N@H+]1CCC[C@@]2(CCN(Cc3cc(F)cc(F)c3)C2)C1 ZINC000067818339 425913655 /nfs/dbraw/zinc/91/36/55/425913655.db2.gz XYDNVPKFLXSAHT-GOSISDBHSA-N 1 1 324.415 2.899 30 0 DFACMO CCN(CCc1nccs1)C(=O)[C@@H](C)[N@@H+]1[C@H](C)CC[C@@H]1C ZINC000095979516 426381102 /nfs/dbraw/zinc/38/11/02/426381102.db2.gz WQJZIQDDYDEKIX-HZSPNIEDSA-N 1 1 309.479 2.795 30 0 DFACMO Cc1ccccc1[C@@H]1CC[N@@H+](CCn2cc3[nH]cccc-3c2=O)C1 ZINC000065532139 281366287 /nfs/dbraw/zinc/36/62/87/281366287.db2.gz GDYPQDJTRDREHF-MRXNPFEDSA-N 1 1 321.424 2.835 30 0 DFACMO C[N@@H+](CCNC(=O)/C=C\c1ccc(Cl)nc1)C1CCCC1 ZINC000221989367 542882707 /nfs/dbraw/zinc/88/27/07/542882707.db2.gz XCBNOOLAYCHZRJ-CLFYSBASSA-N 1 1 307.825 2.739 30 0 DFACMO Cc1ccc(-c2nnc3sc(C4=CC[N@H+](C)CC4)nn32)cc1 ZINC000226250171 426617839 /nfs/dbraw/zinc/61/78/39/426617839.db2.gz GADAKIHWUMMZAZ-UHFFFAOYSA-N 1 1 311.414 2.880 30 0 DFACMO Cc1ccc(-c2nnc3sc(C4=CC[N@@H+](C)CC4)nn32)cc1 ZINC000226250171 426617841 /nfs/dbraw/zinc/61/78/41/426617841.db2.gz GADAKIHWUMMZAZ-UHFFFAOYSA-N 1 1 311.414 2.880 30 0 DFACMO Cc1n[nH]c(C)c1CC[N@H+](C)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000072137079 191045869 /nfs/dbraw/zinc/04/58/69/191045869.db2.gz BWMAATQNLNXFFU-FUHWJXTLSA-N 1 1 304.482 2.765 30 0 DFACMO c1nc2c([nH]1)[C@H](c1ccccn1)[N@H+](CCc1ccccc1)CC2 ZINC000067921505 275075744 /nfs/dbraw/zinc/07/57/44/275075744.db2.gz GKBHONHOMUPVNT-IBGZPJMESA-N 1 1 304.397 2.995 30 0 DFACMO c1nc2c([nH]1)[C@H](c1ccccn1)[N@@H+](CCc1ccccc1)CC2 ZINC000067921505 275075745 /nfs/dbraw/zinc/07/57/45/275075745.db2.gz GKBHONHOMUPVNT-IBGZPJMESA-N 1 1 304.397 2.995 30 0 DFACMO O=C1O[C@@H]2C[N@H+](C3Cc4ccccc4C3)C[C@@H]2N1C1CCCC1 ZINC000067690853 280311541 /nfs/dbraw/zinc/31/15/41/280311541.db2.gz JIXHTDUVCNOVEL-ZWKOTPCHSA-N 1 1 312.413 2.601 30 0 DFACMO C[N@@H+](CCNC(=O)/C=C/c1ccc(Cl)nc1)C1CCCC1 ZINC000095442829 185366845 /nfs/dbraw/zinc/36/68/45/185366845.db2.gz XCBNOOLAYCHZRJ-VQHVLOKHSA-N 1 1 307.825 2.739 30 0 DFACMO O[C@H](C[NH+]1CCOCC1)c1ccc(-c2ccnc3[nH]ccc32)cc1 ZINC000072152573 191057334 /nfs/dbraw/zinc/05/73/34/191057334.db2.gz AHHRGXORQVZYDC-GOSISDBHSA-N 1 1 323.396 2.596 30 0 DFACMO C[C@H](c1cccc(S(N)(=O)=O)c1)[N@H+](C)Cc1ccccc1F ZINC000069772758 425956799 /nfs/dbraw/zinc/95/67/99/425956799.db2.gz BXORYXNYAXKIOB-GFCCVEGCSA-N 1 1 322.405 2.666 30 0 DFACMO C[C@H](c1cccc(S(N)(=O)=O)c1)[N@@H+](C)Cc1ccccc1F ZINC000069772758 425956802 /nfs/dbraw/zinc/95/68/02/425956802.db2.gz BXORYXNYAXKIOB-GFCCVEGCSA-N 1 1 322.405 2.666 30 0 DFACMO CC(C)[N@H+](C)Cc1ccccc1CNC(=O)[C@H]1CCCCN1C ZINC000069871882 425961005 /nfs/dbraw/zinc/96/10/05/425961005.db2.gz HCVIHECLXOPIEH-GOSISDBHSA-N 1 1 317.477 2.627 30 0 DFACMO CC(C)[N@@H+](C)Cc1ccccc1CNC(=O)[C@H]1CCCCN1C ZINC000069871882 425961008 /nfs/dbraw/zinc/96/10/08/425961008.db2.gz HCVIHECLXOPIEH-GOSISDBHSA-N 1 1 317.477 2.627 30 0 DFACMO Cc1[nH+]ccn1C[C@H](C)CNC(=O)N1CCS[C@H](C(C)C)C1 ZINC000073950057 426035377 /nfs/dbraw/zinc/03/53/77/426035377.db2.gz OKLMIQGKVNWKKV-HIFRSBDPSA-N 1 1 324.494 2.611 30 0 DFACMO c1cc(CN2CC[N@H+](Cc3ccno3)C3(CCCCC3)C2)on1 ZINC000081526869 426223248 /nfs/dbraw/zinc/22/32/48/426223248.db2.gz YEOGFFMELYNZBE-UHFFFAOYSA-N 1 1 316.405 2.683 30 0 DFACMO c1cc(CN2CC[N@@H+](Cc3ccno3)C3(CCCCC3)C2)on1 ZINC000081526869 426223251 /nfs/dbraw/zinc/22/32/51/426223251.db2.gz YEOGFFMELYNZBE-UHFFFAOYSA-N 1 1 316.405 2.683 30 0 DFACMO C/C(=C/c1ccccc1)C[NH2+]CC(C)(C)N1CCN(C)CC1 ZINC000096297193 426413071 /nfs/dbraw/zinc/41/30/71/426413071.db2.gz YTAAHHXUXJEHBU-VKAVYKQESA-N 1 1 301.478 2.706 30 0 DFACMO CCc1ccc(C[N@@H+](C)C2CCN(c3ncccn3)CC2)nc1 ZINC000095498778 185374279 /nfs/dbraw/zinc/37/42/79/185374279.db2.gz IRNWYLMCQONLAP-UHFFFAOYSA-N 1 1 311.433 2.535 30 0 DFACMO CCc1cccc(NC(=O)CN2CC[C@@H]3[C@H](CCC[N@H+]3C)C2)c1 ZINC000089289530 542529008 /nfs/dbraw/zinc/52/90/08/542529008.db2.gz VQTGMRNKIKUBTB-SJLPKXTDSA-N 1 1 315.461 2.604 30 0 DFACMO Cc1csc([C@@H](NC(=O)NC[C@@H](C)[N@@H+](C)C2CC2)C2CC2)n1 ZINC000074100143 426039755 /nfs/dbraw/zinc/03/97/55/426039755.db2.gz ZVWNQTUPVVLTNS-RISCZKNCSA-N 1 1 322.478 2.685 30 0 DFACMO c1cc2ccc(N3CCC[N@H+](Cc4ccncc4)CC3)nc2[nH]1 ZINC000072130780 191045257 /nfs/dbraw/zinc/04/52/57/191045257.db2.gz HTFYAPNUJFSRLC-UHFFFAOYSA-N 1 1 307.401 2.670 30 0 DFACMO Cc1[nH+]ccn1C[C@@H](C)CNC(=O)N1CCS[C@H](C(C)C)C1 ZINC000073950055 426034987 /nfs/dbraw/zinc/03/49/87/426034987.db2.gz OKLMIQGKVNWKKV-ZFWWWQNUSA-N 1 1 324.494 2.611 30 0 DFACMO