smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(C[C@@H](C)CNC(NCCN2CCOCC2)=[NH+]C)CC1 ZINC000104174727 661624360 /nfs/dbraw/zinc/62/43/60/661624360.db2.gz XCCFSXFPHHPNMG-KRWDZBQOSA-N 1 3 354.543 -0.243 20 30 FBEDHO CCN1CCN(C[C@H](C)CNC(NCCN2CCOCC2)=[NH+]C)CC1 ZINC000104174730 661624408 /nfs/dbraw/zinc/62/44/08/661624408.db2.gz XCCFSXFPHHPNMG-QGZVFWFLSA-N 1 3 354.543 -0.243 20 30 FBEDHO CCN1CCC[C@@H]1CNC(=[NH2+])NCCNS(=O)(=O)c1cccnc1 ZINC000157379505 660103968 /nfs/dbraw/zinc/10/39/68/660103968.db2.gz UIJGJMNJCCWIJD-CYBMUJFWSA-N 1 3 354.480 -0.252 20 30 FBEDHO CCN1CCC[C@H]1CNC(=[NH2+])NCCNS(=O)(=O)c1cccnc1 ZINC000157379663 657751519 /nfs/dbraw/zinc/75/15/19/657751519.db2.gz UIJGJMNJCCWIJD-ZDUSSCGKSA-N 1 3 354.480 -0.252 20 30 FBEDHO C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCN(C[C@@H]2CCOC2)CC1 ZINC000261627747 658907578 /nfs/dbraw/zinc/90/75/78/658907578.db2.gz BZHMOWZMVWIBTD-DLBZAZTESA-N 1 3 350.511 -0.784 20 30 FBEDHO C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCN(C[C@H]2CCOC2)CC1 ZINC000261627751 658907796 /nfs/dbraw/zinc/90/77/96/658907796.db2.gz BZHMOWZMVWIBTD-IAGOWNOFSA-N 1 3 350.511 -0.784 20 30 FBEDHO C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCN(C[C@@H]2CCOC2)CC1 ZINC000261684906 658913742 /nfs/dbraw/zinc/91/37/42/658913742.db2.gz HZBFAHDLSJOFJF-DLBZAZTESA-N 1 3 352.527 -0.538 20 30 FBEDHO C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCN(C[C@H]2CCOC2)CC1 ZINC000261684910 658914285 /nfs/dbraw/zinc/91/42/85/658914285.db2.gz HZBFAHDLSJOFJF-IAGOWNOFSA-N 1 3 352.527 -0.538 20 30 FBEDHO CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccc(C(=O)NCC(N)=O)cc1 ZINC000264149541 484315273 /nfs/dbraw/zinc/31/52/73/484315273.db2.gz YVFDHVMCHRGDJY-HNNXBMFYSA-N 1 3 360.462 -0.210 20 30 FBEDHO CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccc(C(=O)NCC(N)=O)cc1 ZINC000264149545 484315651 /nfs/dbraw/zinc/31/56/51/484315651.db2.gz YVFDHVMCHRGDJY-OAHLLOKOSA-N 1 3 360.462 -0.210 20 30 FBEDHO CN1CCN(CCNC(=[NH2+])N2CCN(c3ncccn3)CC2)CC1(C)C ZINC000281892816 483687117 /nfs/dbraw/zinc/68/71/17/483687117.db2.gz YKJBSCQGIDJSTQ-UHFFFAOYSA-N 1 3 360.510 -0.061 20 30 FBEDHO CC(C)[C@H](CNC(=[NH2+])NCCCN1CCOCC1)N1CCN(C)CC1 ZINC000303782744 661835724 /nfs/dbraw/zinc/83/57/24/661835724.db2.gz NNUQRAQKEZRFFK-KRWDZBQOSA-N 1 3 354.543 -0.115 20 30 FBEDHO CC(C)[C@@H](CNC(=[NH2+])NCCCN1CCOCC1)N1CCN(C)CC1 ZINC000303782746 661835738 /nfs/dbraw/zinc/83/57/38/661835738.db2.gz NNUQRAQKEZRFFK-QGZVFWFLSA-N 1 3 354.543 -0.115 20 30 FBEDHO CCN1CCC[C@@H]1CNC(=[NH2+])NCCC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000303871151 661836793 /nfs/dbraw/zinc/83/67/93/661836793.db2.gz BMYSUXYDVJSQIY-CHWSQXEVSA-N 1 3 359.496 -0.932 20 30 FBEDHO CCN1CCC[C@H]1CNC(=[NH2+])NCCC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000303871152 661836781 /nfs/dbraw/zinc/83/67/81/661836781.db2.gz BMYSUXYDVJSQIY-OLZOCXBDSA-N 1 3 359.496 -0.932 20 30 FBEDHO CCN1CCC[C@@H]1CNC(=[NH2+])NCCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000303871153 661836663 /nfs/dbraw/zinc/83/66/63/661836663.db2.gz BMYSUXYDVJSQIY-QWHCGFSZSA-N 1 3 359.496 -0.932 20 30 FBEDHO CCN1CCC[C@H]1CNC(=[NH2+])NCCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000303871154 661836879 /nfs/dbraw/zinc/83/68/79/661836879.db2.gz BMYSUXYDVJSQIY-STQMWFEESA-N 1 3 359.496 -0.932 20 30 FBEDHO CCN1CCC[C@@H]1CNC(=[NH2+])NCCS(=O)(=O)N1CCSCC1 ZINC000304751730 661843149 /nfs/dbraw/zinc/84/31/49/661843149.db2.gz JQDDRZFLPGEUSS-CYBMUJFWSA-N 1 3 363.553 -0.246 20 30 FBEDHO CCN1CCC[C@H]1CNC(=[NH2+])NCCS(=O)(=O)N1CCSCC1 ZINC000304751732 661843321 /nfs/dbraw/zinc/84/33/21/661843321.db2.gz JQDDRZFLPGEUSS-ZDUSSCGKSA-N 1 3 363.553 -0.246 20 30 FBEDHO CCN1CCC[C@@H]1CNC(=[NH2+])NCCNS(=O)(=O)Cc1ccon1 ZINC000304807029 661843479 /nfs/dbraw/zinc/84/34/79/661843479.db2.gz SSLLBGGKFHSTKA-CYBMUJFWSA-N 1 3 358.468 -0.517 20 30 FBEDHO CCN1CCC[C@H]1CNC(=[NH2+])NCCNS(=O)(=O)Cc1ccon1 ZINC000304807030 661843498 /nfs/dbraw/zinc/84/34/98/661843498.db2.gz SSLLBGGKFHSTKA-ZDUSSCGKSA-N 1 3 358.468 -0.517 20 30 FBEDHO COCCN1CC[C@H](NC(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)C1 ZINC000329559553 484258234 /nfs/dbraw/zinc/25/82/34/484258234.db2.gz FPWSAVMSXOGQLG-INIZCTEOSA-N 1 3 367.494 -0.139 20 30 FBEDHO COCCN1CC[C@@H](NC(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)C1 ZINC000329559554 484258027 /nfs/dbraw/zinc/25/80/27/484258027.db2.gz FPWSAVMSXOGQLG-MRXNPFEDSA-N 1 3 367.494 -0.139 20 30 FBEDHO C=CCN(CC=C)[C@@H](CNC(=O)C(=O)N1CCO[C@H](C[NH3+])C1)C(C)C ZINC000419569669 484767408 /nfs/dbraw/zinc/76/74/08/484767408.db2.gz MOWGRPVZSKUTRQ-CVEARBPZSA-N 1 3 352.479 -0.013 20 30 FBEDHO C=CCN(CC=C)[C@@H](CNC(=O)C(=O)N1CCO[C@@H](C[NH3+])C1)C(C)C ZINC000419569970 484767524 /nfs/dbraw/zinc/76/75/24/484767524.db2.gz MOWGRPVZSKUTRQ-HOTGVXAUSA-N 1 3 352.479 -0.013 20 30 FBEDHO C=CCN(CC=C)[C@H](CNC(=O)C(=O)N1CCO[C@H](C[NH3+])C1)C(C)C ZINC000419569971 484767435 /nfs/dbraw/zinc/76/74/35/484767435.db2.gz MOWGRPVZSKUTRQ-HZPDHXFCSA-N 1 3 352.479 -0.013 20 30 FBEDHO C=CCN(CC=C)[C@H](CNC(=O)C(=O)N1CCO[C@@H](C[NH3+])C1)C(C)C ZINC000419569972 484768117 /nfs/dbraw/zinc/76/81/17/484768117.db2.gz MOWGRPVZSKUTRQ-JKSUJKDBSA-N 1 3 352.479 -0.013 20 30 FBEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NC[C@@H]1C[NH2+]CCO1 ZINC000420200093 484705360 /nfs/dbraw/zinc/70/53/60/484705360.db2.gz NXIJHPRFRHLXON-KRWDZBQOSA-N 1 3 373.457 -0.447 20 30 FBEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NC[C@H]1C[NH2+]CCO1 ZINC000420200096 484705865 /nfs/dbraw/zinc/70/58/65/484705865.db2.gz NXIJHPRFRHLXON-QGZVFWFLSA-N 1 3 373.457 -0.447 20 30 FBEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000423071305 484744757 /nfs/dbraw/zinc/74/47/57/484744757.db2.gz FGLPMXIPCIDIEG-KRWDZBQOSA-N 1 3 373.457 -0.365 20 30 FBEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CCO[C@H](C[NH3+])C1 ZINC000423071306 484745112 /nfs/dbraw/zinc/74/51/12/484745112.db2.gz FGLPMXIPCIDIEG-QGZVFWFLSA-N 1 3 373.457 -0.365 20 30 FBEDHO C=C(C)CN1CCC(NC(=O)C(=O)Nc2ccn(CC[NH+](C)C)n2)CC1 ZINC000446717470 484043706 /nfs/dbraw/zinc/04/37/06/484043706.db2.gz CPABFSZQMBMCAM-UHFFFAOYSA-N 1 3 362.478 0.540 20 30 FBEDHO CC[C@@H](CO)N1CCN(CC#CCN2CC[NH+]([C@@H](CC)CO)CC2)CC1 ZINC000472579448 484781868 /nfs/dbraw/zinc/78/18/68/484781868.db2.gz OQJGWKUZZKETBC-PMACEKPBSA-N 1 3 366.550 -0.233 20 30 FBEDHO CC[C@H](CO)N1CCN(CC#CCN2CC[NH+]([C@H](CC)CO)CC2)CC1 ZINC000472579449 484781729 /nfs/dbraw/zinc/78/17/29/484781729.db2.gz OQJGWKUZZKETBC-WOJBJXKFSA-N 1 3 366.550 -0.233 20 30 FBEDHO CC(C)(O)CN1CCN(CC#CCN2CC[NH+](CC(C)(C)O)CC2)CC1 ZINC000472594734 484781406 /nfs/dbraw/zinc/78/14/06/484781406.db2.gz DKTHFQPQNOBBAI-UHFFFAOYSA-N 1 3 366.550 -0.233 20 30 FBEDHO C=CCN1CCC(NC(=O)C(=O)NC2CC[NH+](CCOC)CC2)CC1 ZINC000477702649 484910926 /nfs/dbraw/zinc/91/09/26/484910926.db2.gz NJHZVCBSJGIMTB-UHFFFAOYSA-N 1 3 352.479 -0.020 20 30 FBEDHO Cc1cc(NC(=O)C(=O)N(CCN(C)C)CC[NH+](C)C)n(CCC#N)n1 ZINC000527124139 485136142 /nfs/dbraw/zinc/13/61/42/485136142.db2.gz BGAIFZJZCMPBLO-UHFFFAOYSA-N 1 3 363.466 -0.005 20 30 FBEDHO Cc1cc(NC(=O)C(=O)N(CCN(C)C)CC[NH+](C)C)nn1CCC#N ZINC000527124437 484238601 /nfs/dbraw/zinc/23/86/01/484238601.db2.gz FNMDALLEVYMUPJ-UHFFFAOYSA-N 1 3 363.466 -0.005 20 30 FBEDHO C[C@H](O)CN1CCN(CC#CCN2CC[N@@H+](C[C@H](C)O)C[C@@H]2C)[C@@H](C)C1 ZINC000551735688 484953578 /nfs/dbraw/zinc/95/35/78/484953578.db2.gz ODTVTPCQQDCDGP-MUGJNUQGSA-N 1 3 366.550 -0.236 20 30 FBEDHO C[C@H](O)CN1CCN(CC#CCN2CC[N@H+](C[C@H](C)O)C[C@@H]2C)[C@@H](C)C1 ZINC000551735688 484953573 /nfs/dbraw/zinc/95/35/73/484953573.db2.gz ODTVTPCQQDCDGP-MUGJNUQGSA-N 1 3 366.550 -0.236 20 30 FBEDHO C[C@H](O)CN1CCN(CC#CCN2CC[N@@H+](C[C@H](C)O)C[C@H]2C)[C@H](C)C1 ZINC000551735690 484954077 /nfs/dbraw/zinc/95/40/77/484954077.db2.gz ODTVTPCQQDCDGP-ZRNYENFQSA-N 1 3 366.550 -0.236 20 30 FBEDHO C[C@H](O)CN1CCN(CC#CCN2CC[N@H+](C[C@H](C)O)C[C@H]2C)[C@H](C)C1 ZINC000551735690 484954072 /nfs/dbraw/zinc/95/40/72/484954072.db2.gz ODTVTPCQQDCDGP-ZRNYENFQSA-N 1 3 366.550 -0.236 20 30 FBEDHO C=CCN(CC=C)[C@H](CNC(=O)C(=O)N1CCN(C)C[C@@H]1C[NH3+])C(C)C ZINC000561252492 483898096 /nfs/dbraw/zinc/89/80/96/483898096.db2.gz QOHXGXCXKPJWMC-DLBZAZTESA-N 1 3 365.522 -0.098 20 30 FBEDHO C=CCN(CC=C)[C@H](CNC(=O)C(=O)N1CCN(C)C[C@H]1C[NH3+])C(C)C ZINC000561252493 483898156 /nfs/dbraw/zinc/89/81/56/483898156.db2.gz QOHXGXCXKPJWMC-IAGOWNOFSA-N 1 3 365.522 -0.098 20 30 FBEDHO C=CCN(CC=C)[C@@H](CNC(=O)C(=O)N1CCN(C)C[C@@H]1C[NH3+])C(C)C ZINC000561252494 483898289 /nfs/dbraw/zinc/89/82/89/483898289.db2.gz QOHXGXCXKPJWMC-IRXDYDNUSA-N 1 3 365.522 -0.098 20 30 FBEDHO C=CCN(CC=C)[C@@H](CNC(=O)C(=O)N1CCN(C)C[C@H]1C[NH3+])C(C)C ZINC000561252495 483897973 /nfs/dbraw/zinc/89/79/73/483897973.db2.gz QOHXGXCXKPJWMC-SJORKVTESA-N 1 3 365.522 -0.098 20 30 FBEDHO CN(CCC#N)C[C@@H](O)C[NH2+]CC1(N2CCOCC2)CCN(C)CC1 ZINC000574393728 483972092 /nfs/dbraw/zinc/97/20/92/483972092.db2.gz VFBLNDGSTKSSKN-KRWDZBQOSA-N 1 3 353.511 -0.421 20 30 FBEDHO CN(CCC#N)C[C@H](O)C[NH2+]CC1(N2CCOCC2)CCN(C)CC1 ZINC000574393729 483972687 /nfs/dbraw/zinc/97/26/87/483972687.db2.gz VFBLNDGSTKSSKN-QGZVFWFLSA-N 1 3 353.511 -0.421 20 30 FBEDHO C=CCN1CCC(NC(=O)C(=O)N2CCC([NH2+]CCOC)CC2)CC1 ZINC000576763552 484076851 /nfs/dbraw/zinc/07/68/51/484076851.db2.gz VBPSCVNZOSATNR-UHFFFAOYSA-N 1 3 352.479 -0.020 20 30 FBEDHO CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)NC1CCN(CC#N)CC1 ZINC000588126999 484338240 /nfs/dbraw/zinc/33/82/40/484338240.db2.gz YFAFELNHUOJRBK-UHFFFAOYSA-N 1 3 352.483 -0.958 20 30 FBEDHO Cc1cc(NCC[N@H+]2CC[C@@H](O)C2)c(C#N)c(NCCN2CC[C@@H](O)C2)n1 ZINC000599176293 484359671 /nfs/dbraw/zinc/35/96/71/484359671.db2.gz PVRYOKDIWWIMSQ-HZPDHXFCSA-N 1 3 374.489 0.219 20 30 FBEDHO Cc1cc(NCC[N@@H+]2CC[C@@H](O)C2)c(C#N)c(NCCN2CC[C@@H](O)C2)n1 ZINC000599176293 484359667 /nfs/dbraw/zinc/35/96/67/484359667.db2.gz PVRYOKDIWWIMSQ-HZPDHXFCSA-N 1 3 374.489 0.219 20 30 FBEDHO Cc1cc(NCC[N@H+]2CC[C@H](O)C2)c(C#N)c(NCCN2CC[C@H](O)C2)n1 ZINC000599199784 484358609 /nfs/dbraw/zinc/35/86/09/484358609.db2.gz PVRYOKDIWWIMSQ-HOTGVXAUSA-N 1 3 374.489 0.219 20 30 FBEDHO Cc1cc(NCC[N@@H+]2CC[C@H](O)C2)c(C#N)c(NCCN2CC[C@H](O)C2)n1 ZINC000599199784 484358603 /nfs/dbraw/zinc/35/86/03/484358603.db2.gz PVRYOKDIWWIMSQ-HOTGVXAUSA-N 1 3 374.489 0.219 20 30 FBEDHO C=C(C)CN1CCC(NC(=O)C(=O)N2C[C@@H](C[NH3+])[C@H](OCC)C2)CC1 ZINC000652692020 483448356 /nfs/dbraw/zinc/44/83/56/483448356.db2.gz GSCXJUYJVJMWLN-GDBMZVCRSA-N 1 3 352.479 -0.035 20 30 FBEDHO CC(C)(CO)N1CCN(CC#CCN2CC[NH+](C(C)(C)CO)CC2)CC1 ZINC000671242242 484624523 /nfs/dbraw/zinc/62/45/23/484624523.db2.gz OEFUWKVRSVRUPK-UHFFFAOYSA-N 1 3 366.550 -0.233 20 30 FBEDHO C#CCNS(=O)(=O)N1CCN(CCC[NH+]2CCN(C(C)C)CC2)CC1 ZINC000800367533 662274717 /nfs/dbraw/zinc/27/47/17/662274717.db2.gz XEICZIQKOJEKPU-UHFFFAOYSA-N 1 3 371.551 -0.512 20 30 FBEDHO C=CCN1CCC(NC(=O)C(=O)NC[C@H]2C[N@H+]3CCC[C@@H]3CO2)CC1 ZINC000804061459 660969856 /nfs/dbraw/zinc/96/98/56/660969856.db2.gz VNDAQRCTBLZZRJ-CVEARBPZSA-N 1 3 350.463 -0.268 20 30 FBEDHO C=CCN1CCC(NC(=O)C(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)CC1 ZINC000804061459 660969854 /nfs/dbraw/zinc/96/98/54/660969854.db2.gz VNDAQRCTBLZZRJ-CVEARBPZSA-N 1 3 350.463 -0.268 20 30 FBEDHO C=CCN1CCC(NC(=O)C(=O)NC[C@H]2C[N@H+]3CCC[C@H]3CO2)CC1 ZINC000804061460 660969978 /nfs/dbraw/zinc/96/99/78/660969978.db2.gz VNDAQRCTBLZZRJ-HOTGVXAUSA-N 1 3 350.463 -0.268 20 30 FBEDHO C=CCN1CCC(NC(=O)C(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)CC1 ZINC000804061460 660969975 /nfs/dbraw/zinc/96/99/75/660969975.db2.gz VNDAQRCTBLZZRJ-HOTGVXAUSA-N 1 3 350.463 -0.268 20 30 FBEDHO C=CCN1CCC(NC(=O)C(=O)NC[C@@H]2C[N@H+]3CCC[C@@H]3CO2)CC1 ZINC000804061461 660969839 /nfs/dbraw/zinc/96/98/39/660969839.db2.gz VNDAQRCTBLZZRJ-HZPDHXFCSA-N 1 3 350.463 -0.268 20 30 FBEDHO C=CCN1CCC(NC(=O)C(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)CC1 ZINC000804061461 660969838 /nfs/dbraw/zinc/96/98/38/660969838.db2.gz VNDAQRCTBLZZRJ-HZPDHXFCSA-N 1 3 350.463 -0.268 20 30 FBEDHO C=CCN1CCC(NC(=O)C(=O)NC[C@@H]2C[N@H+]3CCC[C@H]3CO2)CC1 ZINC000804061462 660969756 /nfs/dbraw/zinc/96/97/56/660969756.db2.gz VNDAQRCTBLZZRJ-JKSUJKDBSA-N 1 3 350.463 -0.268 20 30 FBEDHO C=CCN1CCC(NC(=O)C(=O)NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)CC1 ZINC000804061462 660969754 /nfs/dbraw/zinc/96/97/54/660969754.db2.gz VNDAQRCTBLZZRJ-JKSUJKDBSA-N 1 3 350.463 -0.268 20 30 FBEDHO C=CCS(=O)(=O)CCNC(=O)N1C[C@@H](CN(C)C)[C@H](C[NH+](C)C)C1 ZINC000875479767 661522543 /nfs/dbraw/zinc/52/25/43/661522543.db2.gz BCQBPEKICIVVGB-HUUCEWRRSA-N 1 3 360.524 -0.032 20 30 FBEDHO C=CCNC(=O)[C@@H](C)N1C[C@@H](CNC(=O)COCC[NH+](C)C)[C@H](C)C1 ZINC001102514125 842652964 /nfs/dbraw/zinc/65/29/64/842652964.db2.gz NRPBKPRUNISXQN-BZUAXINKSA-N 1 3 354.495 -0.061 20 30 FBEDHO C=CCNC(=O)[C@H](C)N1C[C@@H](CNC(=O)COCC[NH+](C)C)[C@H](C)C1 ZINC001102514126 842653859 /nfs/dbraw/zinc/65/38/59/842653859.db2.gz NRPBKPRUNISXQN-OWCLPIDISA-N 1 3 354.495 -0.061 20 30 FBEDHO C#CCNC(=O)[C@@H](C)N1C[C@@H](CNC(=O)COCC[NH+](C)C)[C@H](C)C1 ZINC001102514175 842653876 /nfs/dbraw/zinc/65/38/76/842653876.db2.gz PFYBWUNLCQUQPL-BZUAXINKSA-N 1 3 352.479 -0.613 20 30 FBEDHO C#CCNC(=O)[C@H](C)N1C[C@@H](CNC(=O)COCC[NH+](C)C)[C@H](C)C1 ZINC001102514176 842652995 /nfs/dbraw/zinc/65/29/95/842652995.db2.gz PFYBWUNLCQUQPL-OWCLPIDISA-N 1 3 352.479 -0.613 20 30 FBEDHO C#CCNC(=O)CN1C[C@@H](C)[C@H](CCNC(=O)COCC[NH+](C)C)C1 ZINC001103641958 842748125 /nfs/dbraw/zinc/74/81/25/842748125.db2.gz KKWUBTUHAIZBTG-HZPDHXFCSA-N 1 3 352.479 -0.612 20 30 FBEDHO C[C@@H]1CN(CC(=O)NCC#N)C[C@H]1CCNC(=O)COCC[NH+](C)C ZINC001103642223 842748395 /nfs/dbraw/zinc/74/83/95/842748395.db2.gz VHKRLTYWQGRAGN-HUUCEWRRSA-N 1 3 353.467 -0.721 20 30 FBEDHO C=CCNC(=O)CN1C[C@@H](C)[C@H](CCNC(=O)COCC[NH+](C)C)C1 ZINC001103642317 842748027 /nfs/dbraw/zinc/74/80/27/842748027.db2.gz ZRZALNVXXCMTLI-HZPDHXFCSA-N 1 3 354.495 -0.059 20 30 FBEDHO C#CCNC(=O)CNCCNC(=O)[C@@H]1CCO[C@H]1C1CC[NH+](C)CC1 ZINC001127570673 837162414 /nfs/dbraw/zinc/16/24/14/837162414.db2.gz BJTBUOTZOYKTJE-WBVHZDCISA-N 1 3 350.463 -0.812 20 30 FBEDHO C=CCNC(=O)CNCCNC(=O)[C@@H]1CCO[C@H]1C1CC[NH+](C)CC1 ZINC001127571444 837165175 /nfs/dbraw/zinc/16/51/75/837165175.db2.gz SBUMRZWYYVVODA-WBVHZDCISA-N 1 3 352.479 -0.259 20 30 FBEDHO C[NH+]1CCC([C@@H]2OCC[C@H]2C(=O)NCCNCC(=O)NCC#N)CC1 ZINC001127571452 837164620 /nfs/dbraw/zinc/16/46/20/837164620.db2.gz SFAUIKFOJIWKRF-ZBFHGGJFSA-N 1 3 351.451 -0.921 20 30 FBEDHO C=CCNC(=O)NC(=O)[C@@H](C)NCCNC(=O)[C@H]1CC[N@@H+](C)[C@@H]1CC ZINC001127705876 837194529 /nfs/dbraw/zinc/19/45/29/837194529.db2.gz ICLVMQSIGPVFQP-HZSPNIEDSA-N 1 3 353.467 -0.177 20 30 FBEDHO C=CCNC(=O)NC(=O)[C@@H](C)NCCNC(=O)[C@H]1CC[N@H+](C)[C@@H]1CC ZINC001127705876 837194522 /nfs/dbraw/zinc/19/45/22/837194522.db2.gz ICLVMQSIGPVFQP-HZSPNIEDSA-N 1 3 353.467 -0.177 20 30 FBEDHO C=CCNC(=O)NC(=O)[C@H](C)NCCNC(=O)[C@H]1CC[N@@H+](C)[C@@H]1CC ZINC001127706129 837194674 /nfs/dbraw/zinc/19/46/74/837194674.db2.gz ICLVMQSIGPVFQP-MELADBBJSA-N 1 3 353.467 -0.177 20 30 FBEDHO C=CCNC(=O)NC(=O)[C@H](C)NCCNC(=O)[C@H]1CC[N@H+](C)[C@@H]1CC ZINC001127706129 837194671 /nfs/dbraw/zinc/19/46/71/837194671.db2.gz ICLVMQSIGPVFQP-MELADBBJSA-N 1 3 353.467 -0.177 20 30 FBEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@H]3c4ccccc4C[NH2+][C@@H]3C2)C1 ZINC001158337521 843859046 /nfs/dbraw/zinc/85/90/46/843859046.db2.gz WVHXTXACLJOIBN-SYAUCNOPSA-N 1 3 365.455 -0.209 20 30 FBEDHO C=CCN1CCN(C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCC[NH3+])CC1 ZINC001160431955 843901510 /nfs/dbraw/zinc/90/15/10/843901510.db2.gz JJXUDXFSPYYFMY-HOTGVXAUSA-N 1 3 351.495 -0.236 20 30 FBEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCC(C3CC[NH2+]CC3)CC2)C1 ZINC001161207661 843680729 /nfs/dbraw/zinc/68/07/29/843680729.db2.gz CBGLJIJOAQDKNX-CABCVRRESA-N 1 3 359.492 -0.069 20 30 FBEDHO C=CCNC(=O)NC(=O)CN[C@@H]1CCN(C(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)C1 ZINC001182676650 840436473 /nfs/dbraw/zinc/43/64/73/840436473.db2.gz PFMZMWROOSOOON-MGPQQGTHSA-N 1 3 351.451 -0.471 20 30 FBEDHO C=CCNC(=O)NC(=O)CN[C@@H]1CCN(C(=O)[C@@H]2CC[N@H+](C)[C@@H]2C)C1 ZINC001182676650 840436469 /nfs/dbraw/zinc/43/64/69/840436469.db2.gz PFMZMWROOSOOON-MGPQQGTHSA-N 1 3 351.451 -0.471 20 30 FBEDHO C=CCNC(=O)CNC[C@@H]1CN(C(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)CCCO1 ZINC001200536576 852208367 /nfs/dbraw/zinc/20/83/67/852208367.db2.gz DABLSLYIHBWPOC-BZUAXINKSA-N 1 3 352.479 -0.164 20 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C#CCNC(=O)CNC[C@H]1CN(C(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)CCCO1 ZINC001200536798 852209504 /nfs/dbraw/zinc/20/95/04/852209504.db2.gz GYKNACLXGHOIHR-OWCLPIDISA-N 1 3 350.463 -0.717 20 30 FBEDHO C#CCNC(=O)CNC[C@H]1CN(C(=O)[C@@H]2CC[N@H+](C)[C@@H]2C)CCCO1 ZINC001200536798 852209497 /nfs/dbraw/zinc/20/94/97/852209497.db2.gz GYKNACLXGHOIHR-OWCLPIDISA-N 1 3 350.463 -0.717 20 30 FBEDHO C[C@@H]1[C@H](C(=O)N2CCCO[C@@H](CNCC(=O)NCC#N)C2)CC[N@H+]1C ZINC001200537107 852209558 /nfs/dbraw/zinc/20/95/58/852209558.db2.gz KTMPXJJMWCGXFX-QLFBSQMISA-N 1 3 351.451 -0.827 20 30 FBEDHO C[C@@H]1[C@H](C(=O)N2CCCO[C@@H](CNCC(=O)NCC#N)C2)CC[N@@H+]1C ZINC001200537107 852209547 /nfs/dbraw/zinc/20/95/47/852209547.db2.gz KTMPXJJMWCGXFX-QLFBSQMISA-N 1 3 351.451 -0.827 20 30 FBEDHO C[C@@H]1[C@H](C(=O)N2CCCO[C@H](CNCC(=O)NCC#N)C2)CC[N@H+]1C ZINC001200537108 852209826 /nfs/dbraw/zinc/20/98/26/852209826.db2.gz KTMPXJJMWCGXFX-RBSFLKMASA-N 1 3 351.451 -0.827 20 30 FBEDHO C[C@@H]1[C@H](C(=O)N2CCCO[C@H](CNCC(=O)NCC#N)C2)CC[N@@H+]1C ZINC001200537108 852209821 /nfs/dbraw/zinc/20/98/21/852209821.db2.gz KTMPXJJMWCGXFX-RBSFLKMASA-N 1 3 351.451 -0.827 20 30 FBEDHO C=CCOCC[N@H+]1C[C@@H](NC(=O)[C@H](C)CN2CCOCC2)[C@H](OC)C1 ZINC001213863738 844403818 /nfs/dbraw/zinc/40/38/18/844403818.db2.gz RGDULSGWLVBQNY-BRWVUGGUSA-N 1 3 355.479 -0.027 20 30 FBEDHO C=CCOCC[N@@H+]1C[C@@H](NC(=O)[C@H](C)CN2CCOCC2)[C@H](OC)C1 ZINC001213863738 844403809 /nfs/dbraw/zinc/40/38/09/844403809.db2.gz RGDULSGWLVBQNY-BRWVUGGUSA-N 1 3 355.479 -0.027 20 30 FBEDHO C=CCOCC[N@H+]1C[C@@H](NC(=O)[C@@H](C)CN2CCOCC2)[C@H](OC)C1 ZINC001213863739 844403866 /nfs/dbraw/zinc/40/38/66/844403866.db2.gz RGDULSGWLVBQNY-GVDBMIGSSA-N 1 3 355.479 -0.027 20 30 FBEDHO C=CCOCC[N@@H+]1C[C@@H](NC(=O)[C@@H](C)CN2CCOCC2)[C@H](OC)C1 ZINC001213863739 844403857 /nfs/dbraw/zinc/40/38/57/844403857.db2.gz RGDULSGWLVBQNY-GVDBMIGSSA-N 1 3 355.479 -0.027 20 30 FBEDHO C=CCNC(=O)NC(=O)C[NH2+][C@@H]1CN(C(=O)[C@@H]2CCCN2C)C[C@H]1C ZINC001214344473 844458566 /nfs/dbraw/zinc/45/85/66/844458566.db2.gz URSSDILRRAQSMW-MCIONIFRSA-N 1 3 351.451 -0.471 20 30 FBEDHO C=CCNC(=O)NC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H]2CCCN2C)C[C@H]1C ZINC001214344475 844458550 /nfs/dbraw/zinc/45/85/50/844458550.db2.gz URSSDILRRAQSMW-MGPQQGTHSA-N 1 3 351.451 -0.471 20 30 FBEDHO C=CCNC(=O)NC(=O)C[NH2+][C@@H]1CN(C(=O)[C@@H](CC)N(C)C)C[C@H]1C ZINC001214953023 844510577 /nfs/dbraw/zinc/51/05/77/844510577.db2.gz XEMUKHMWDMPDEV-MGPQQGTHSA-N 1 3 353.467 -0.225 20 30 FBEDHO C=CCNC(=O)NC(=O)CN[C@@H]1CN(C(=O)CCC[NH+](C)C)C[C@H]1C ZINC001215421603 844544642 /nfs/dbraw/zinc/54/46/42/844544642.db2.gz IHYGXHWYVPXVPO-ZIAGYGMSSA-N 1 3 353.467 -0.224 20 30 FBEDHO C=CCNC(=O)NC(=O)[C@H](C)N[C@@H]1CN(C(=O)CC[NH+](C)C)C[C@H]1C ZINC001215458747 844547088 /nfs/dbraw/zinc/54/70/88/844547088.db2.gz IJUYDCDWXANDSI-HZSPNIEDSA-N 1 3 353.467 -0.225 20 30 FBEDHO C=CCNC(=O)NC(=O)[C@@H](C)N[C@@H]1CN(C(=O)CC[NH+](C)C)C[C@H]1C ZINC001215458748 844547124 /nfs/dbraw/zinc/54/71/24/844547124.db2.gz IJUYDCDWXANDSI-MGPQQGTHSA-N 1 3 353.467 -0.225 20 30 FBEDHO C=CCNC(=O)NC(=O)C[NH2+][C@@H]1CN(C(=O)[C@H](CC)N(C)C)C[C@H]1C ZINC001215571837 844550911 /nfs/dbraw/zinc/55/09/11/844550911.db2.gz XEMUKHMWDMPDEV-MCIONIFRSA-N 1 3 353.467 -0.225 20 30 FBEDHO C=CCNC(=O)NC(=O)C[NH2+][C@@H]1CN(C(=O)CN(CC)CC)C[C@H]1C ZINC001215994144 844572300 /nfs/dbraw/zinc/57/23/00/844572300.db2.gz ROEAYXNNNADNCD-ZIAGYGMSSA-N 1 3 353.467 -0.224 20 30 FBEDHO C#CCNC(=O)CN[C@@H]1CN(C(=O)COC2CC[NH+](C)CC2)C[C@H]1C ZINC001216090394 844574187 /nfs/dbraw/zinc/57/41/87/844574187.db2.gz GSASJSOFUKQQJM-GDBMZVCRSA-N 1 3 350.463 -0.717 20 30 FBEDHO C=CCNC(=O)CN[C@@H]1CN(C(=O)COC2CC[NH+](C)CC2)C[C@H]1C ZINC001216090493 844574373 /nfs/dbraw/zinc/57/43/73/844574373.db2.gz INDSGZTYLCTNEI-GDBMZVCRSA-N 1 3 352.479 -0.164 20 30 FBEDHO C[C@@H]1CN(C(=O)COC2CC[NH+](C)CC2)C[C@H]1NCC(=O)NCC#N 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