smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(N2CC[C@@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)nc2ccccc21 ZINC001164894419 721425197 /nfs/dbraw/zinc/42/51/97/721425197.db2.gz MLCHYDLLFWWIIH-YADARESESA-N 1 3 410.562 3.009 20 0 HGADHO CC(C)[N@H+]1[C@@H]2CCN(c3ncccc3CN3CCCC3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164844163 720642433 /nfs/dbraw/zinc/64/24/33/720642433.db2.gz ZMDVKNKXHLZUNF-XPWALMASSA-N 1 3 408.594 3.252 20 0 HGADHO CC(C)[N@@H+]1[C@@H]2CCN(c3ncccc3CN3CCCC3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164844163 720642449 /nfs/dbraw/zinc/64/24/49/720642449.db2.gz ZMDVKNKXHLZUNF-XPWALMASSA-N 1 3 408.594 3.252 20 0 HGADHO CC[N@@H+]1CCCC[C@H]1c1ccc(-n2nc(C(=O)N3CCC[C@H]3C)c3c2CCNC3)nc1 ZINC001164853696 720806360 /nfs/dbraw/zinc/80/63/60/720806360.db2.gz SHLQOKVJYDMXRY-XLIONFOSSA-N 1 3 422.577 3.084 20 0 HGADHO CC[N@H+]1CCCC[C@H]1c1ccc(-n2nc(C(=O)N3CCC[C@H]3C)c3c2CCNC3)nc1 ZINC001164853696 720806361 /nfs/dbraw/zinc/80/63/61/720806361.db2.gz SHLQOKVJYDMXRY-XLIONFOSSA-N 1 3 422.577 3.084 20 0 HGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(-n2nc(C(=O)N3CCC[C@@H]3C)c3c2CCNC3)nc1 ZINC001164853692 720806375 /nfs/dbraw/zinc/80/63/75/720806375.db2.gz SHLQOKVJYDMXRY-FXAWDEMLSA-N 1 3 422.577 3.084 20 0 HGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(-n2nc(C(=O)N3CCC[C@@H]3C)c3c2CCNC3)nc1 ZINC001164853692 720806377 /nfs/dbraw/zinc/80/63/77/720806377.db2.gz SHLQOKVJYDMXRY-FXAWDEMLSA-N 1 3 422.577 3.084 20 0 HGADHO C[NH+]1CCN(c2cccc(N3CCN(c4ccnc5cc(Cl)ccc54)CC3)n2)CC1 ZINC001165045153 721940131 /nfs/dbraw/zinc/94/01/31/721940131.db2.gz WAMAPUPJHMEFMC-UHFFFAOYSA-N 1 3 422.964 3.362 20 0 HGADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)nc1 ZINC001164748875 720800575 /nfs/dbraw/zinc/80/05/75/720800575.db2.gz RUYNBGPMGOLZER-FUPPJEDESA-N 1 3 422.577 3.151 20 0 HGADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)nc1 ZINC001164748875 720800576 /nfs/dbraw/zinc/80/05/76/720800576.db2.gz RUYNBGPMGOLZER-FUPPJEDESA-N 1 3 422.577 3.151 20 0 HGADHO CC(C)[N@H+]1[C@@H]2CCN(c3ccc(CN(C)C4CC4)cn3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164842267 720617961 /nfs/dbraw/zinc/61/79/61/720617961.db2.gz VFPYNPKWBFYRFZ-AKIFATBCSA-N 1 3 408.594 3.250 20 0 HGADHO CC(C)[N@@H+]1[C@@H]2CCN(c3ccc(CN(C)C4CC4)cn3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164842267 720617969 /nfs/dbraw/zinc/61/79/69/720617969.db2.gz VFPYNPKWBFYRFZ-AKIFATBCSA-N 1 3 408.594 3.250 20 0 HGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2C[C@H]3CN(Cc4cnn(C)c4)CC[C@@H]3C2)nc1 ZINC001164759534 721234771 /nfs/dbraw/zinc/23/47/71/721234771.db2.gz ASUMJVLZJPPHLD-DNVJHFABSA-N 1 3 408.594 3.320 20 0 HGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2C[C@H]3CN(Cc4cnn(C)c4)CC[C@@H]3C2)nc1 ZINC001164759534 721234778 /nfs/dbraw/zinc/23/47/78/721234778.db2.gz ASUMJVLZJPPHLD-DNVJHFABSA-N 1 3 408.594 3.320 20 0 HGADHO c1cc(CN2CCOCC3(CCN(c4ccc(C[NH+]5CCCC5)cn4)CC3)C2)ccn1 ZINC001164960663 722059186 /nfs/dbraw/zinc/05/91/86/722059186.db2.gz GMTNRVUGORATOS-UHFFFAOYSA-N 1 3 421.589 3.191 20 0 HGADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CCCN3CC(=O)NC)CC2)nc1 ZINC001164689810 719753121 /nfs/dbraw/zinc/75/31/21/719753121.db2.gz KAIBOTLBJWRIFB-OAQYLSRUSA-N 1 3 413.610 3.199 20 0 HGADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CCCN3CC(=O)NC)CC2)nc1 ZINC001164689810 719753127 /nfs/dbraw/zinc/75/31/27/719753127.db2.gz KAIBOTLBJWRIFB-OAQYLSRUSA-N 1 3 413.610 3.199 20 0 HGADHO CC[N@@H+]1CCCC[C@H]1c1ccc(N2CCc3ncc(CN4CCCC4)n3CC2)nc1 ZINC001164742469 720593238 /nfs/dbraw/zinc/59/32/38/720593238.db2.gz NMPSMCPCXLKPJR-QFIPXVFZSA-N 1 3 408.594 3.484 20 0 HGADHO CC[N@H+]1CCCC[C@H]1c1ccc(N2CCc3ncc(CN4CCCC4)n3CC2)nc1 ZINC001164742469 720593250 /nfs/dbraw/zinc/59/32/50/720593250.db2.gz NMPSMCPCXLKPJR-QFIPXVFZSA-N 1 3 408.594 3.484 20 0 HGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@@H]3C2)nc1 ZINC001164759539 721234932 /nfs/dbraw/zinc/23/49/32/721234932.db2.gz ASUMJVLZJPPHLD-YTFSRNRJSA-N 1 3 408.594 3.320 20 0 HGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@@H]3C2)nc1 ZINC001164759539 721234939 /nfs/dbraw/zinc/23/49/39/721234939.db2.gz ASUMJVLZJPPHLD-YTFSRNRJSA-N 1 3 408.594 3.320 20 0 HGADHO COc1cc(N2CC[C@@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)nc2ccccc21 ZINC001164894418 721425667 /nfs/dbraw/zinc/42/56/67/721425667.db2.gz MLCHYDLLFWWIIH-NTKDMRAZSA-N 1 3 410.562 3.009 20 0 HGADHO CC(C)[N@H+]1[C@@H]2CCN(c3ccc(CN4CCCC4)cn3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164843552 720601049 /nfs/dbraw/zinc/60/10/49/720601049.db2.gz XYJSYKWBMWNGBN-RJGXRXQPSA-N 1 3 408.594 3.252 20 0 HGADHO CC(C)[N@@H+]1[C@@H]2CCN(c3ccc(CN4CCCC4)cn3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164843552 720601062 /nfs/dbraw/zinc/60/10/62/720601062.db2.gz XYJSYKWBMWNGBN-RJGXRXQPSA-N 1 3 408.594 3.252 20 0 HGADHO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncccc3CN3CCCC3)CC[C@@H]21 ZINC001164844162 720643895 /nfs/dbraw/zinc/64/38/95/720643895.db2.gz ZMDVKNKXHLZUNF-VJBWXMMDSA-N 1 3 408.594 3.252 20 0 HGADHO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncccc3CN3CCCC3)CC[C@@H]21 ZINC001164844162 720643896 /nfs/dbraw/zinc/64/38/96/720643896.db2.gz ZMDVKNKXHLZUNF-VJBWXMMDSA-N 1 3 408.594 3.252 20 0 HGADHO C[N@H+](Cc1ccc(N2CCC3(CC2)COCCN(Cc2ccncc2)C3)nc1)C1CC1 ZINC001164963478 722060606 /nfs/dbraw/zinc/06/06/06/722060606.db2.gz ZTNVCPFBHBGIAP-UHFFFAOYSA-N 1 3 421.589 3.190 20 0 HGADHO C[N@@H+](Cc1ccc(N2CCC3(CC2)COCCN(Cc2ccncc2)C3)nc1)C1CC1 ZINC001164963478 722060609 /nfs/dbraw/zinc/06/06/09/722060609.db2.gz ZTNVCPFBHBGIAP-UHFFFAOYSA-N 1 3 421.589 3.190 20 0 HGADHO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ccc(CN(C)C4CC4)cn3)CC[C@@H]21 ZINC001164842268 720618629 /nfs/dbraw/zinc/61/86/29/720618629.db2.gz VFPYNPKWBFYRFZ-PMVMPFDFSA-N 1 3 408.594 3.250 20 0 HGADHO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ccc(CN(C)C4CC4)cn3)CC[C@@H]21 ZINC001164842268 720618643 /nfs/dbraw/zinc/61/86/43/720618643.db2.gz VFPYNPKWBFYRFZ-PMVMPFDFSA-N 1 3 408.594 3.250 20 0 HGADHO COc1ccc2cnc(N3CC[C@@]4(C3)CCC[C@@H](C[NH+]3CCN(C)CC3)O4)cc2c1 ZINC001164894937 721425005 /nfs/dbraw/zinc/42/50/05/721425005.db2.gz NOSRTIFNERBKRT-LADGPHEKSA-N 1 3 410.562 3.009 20 0 HGADHO C[NH+](C)Cc1ccnc(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)c1 ZINC001164909683 721730287 /nfs/dbraw/zinc/73/02/87/721730287.db2.gz CXMRADCKPVUUFI-NRFANRHFSA-N 1 3 401.505 3.276 20 0 HGADHO CNC(=O)C[N@@H+]1CCCC12CCN(c1nc(N3CCCC3)cc3ccccc31)CC2 ZINC001164690060 719745552 /nfs/dbraw/zinc/74/55/52/719745552.db2.gz RRWBPECAPHSULV-UHFFFAOYSA-N 1 3 407.562 3.016 20 0 HGADHO CNC(=O)C[N@H+]1CCCC12CCN(c1nc(N3CCCC3)cc3ccccc31)CC2 ZINC001164690060 719745575 /nfs/dbraw/zinc/74/55/75/719745575.db2.gz RRWBPECAPHSULV-UHFFFAOYSA-N 1 3 407.562 3.016 20 0 HGADHO CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCC3(CCCN3CC(=O)NC)CC2)nc1 ZINC001164689809 719752908 /nfs/dbraw/zinc/75/29/08/719752908.db2.gz KAIBOTLBJWRIFB-NRFANRHFSA-N 1 3 413.610 3.199 20 0 HGADHO CCC[N@H+]1CCCC[C@H]1c1ccc(N2CCC3(CCCN3CC(=O)NC)CC2)nc1 ZINC001164689809 719752917 /nfs/dbraw/zinc/75/29/17/719752917.db2.gz KAIBOTLBJWRIFB-NRFANRHFSA-N 1 3 413.610 3.199 20 0 HGADHO COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(CN(C)C)ccn1)CC2 ZINC001164712627 720150200 /nfs/dbraw/zinc/15/02/00/720150200.db2.gz NWRURHBULMZKEZ-JOCHJYFZSA-N 1 3 409.578 3.046 20 0 HGADHO COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(CN(C)C)ccn1)CC2 ZINC001164712627 720150213 /nfs/dbraw/zinc/15/02/13/720150213.db2.gz NWRURHBULMZKEZ-JOCHJYFZSA-N 1 3 409.578 3.046 20 0 HGADHO COc1cc(N2CC[C@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)nc2ccccc21 ZINC001164894416 721425414 /nfs/dbraw/zinc/42/54/14/721425414.db2.gz MLCHYDLLFWWIIH-CYFREDJKSA-N 1 3 410.562 3.009 20 0 HGADHO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ccc(CN4CCCC4)cn3)CC[C@@H]21 ZINC001164843553 720599731 /nfs/dbraw/zinc/59/97/31/720599731.db2.gz XYJSYKWBMWNGBN-VABKMULXSA-N 1 3 408.594 3.252 20 0 HGADHO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ccc(CN4CCCC4)cn3)CC[C@@H]21 ZINC001164843553 720599749 /nfs/dbraw/zinc/59/97/49/720599749.db2.gz XYJSYKWBMWNGBN-VABKMULXSA-N 1 3 408.594 3.252 20 0 HGADHO CCCN1CCN(c2ccccc2C[NH2+][C@H](CO)Cc2c[nH]c3ccccc23)CC1 ZINC001200424154 1126156393 /nfs/dbraw/zinc/15/63/93/1126156393.db2.gz PMKNNNPJXATIHJ-QFIPXVFZSA-N 1 3 406.574 3.393 20 0 HGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2C[C@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)nc1 ZINC001164759537 721234334 /nfs/dbraw/zinc/23/43/34/721234334.db2.gz ASUMJVLZJPPHLD-XPWALMASSA-N 1 3 408.594 3.320 20 0 HGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2C[C@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)nc1 ZINC001164759537 721234337 /nfs/dbraw/zinc/23/43/37/721234337.db2.gz ASUMJVLZJPPHLD-XPWALMASSA-N 1 3 408.594 3.320 20 0 HGADHO c1cc(CN2CCOCC3(CCN(c4cc(N5CCCC5)cc[nH+]4)CC3)C2)ccn1 ZINC001164963265 722057830 /nfs/dbraw/zinc/05/78/30/722057830.db2.gz UXQSKJUPJSTAKP-UHFFFAOYSA-N 1 3 407.562 3.196 20 0 HGADHO CC(C)N(C)Cc1nn(-c2nc(Cl)ccc2CN2CCCC2)c2c1CC[NH2+]C2 ZINC001164681205 719626634 /nfs/dbraw/zinc/62/66/34/719626634.db2.gz CZUCNLLCHQMAMO-UHFFFAOYSA-N 1 3 402.974 3.002 20 0 HGADHO CC(C)[N@H+]1[C@@H]2CCN(c3ccc(CN(C)C4CC4)cn3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164842266 720619407 /nfs/dbraw/zinc/61/94/07/720619407.db2.gz VFPYNPKWBFYRFZ-ACIOBRDBSA-N 1 3 408.594 3.250 20 0 HGADHO CC(C)[N@@H+]1[C@@H]2CCN(c3ccc(CN(C)C4CC4)cn3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164842266 720619417 /nfs/dbraw/zinc/61/94/17/720619417.db2.gz VFPYNPKWBFYRFZ-ACIOBRDBSA-N 1 3 408.594 3.250 20 0 HGADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@@H](Oc4cncnc4)C[C@H]3C2)nc1 ZINC001164748887 720801046 /nfs/dbraw/zinc/80/10/46/720801046.db2.gz RUYNBGPMGOLZER-QNWVGRARSA-N 1 3 422.577 3.151 20 0 HGADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@@H](Oc4cncnc4)C[C@H]3C2)nc1 ZINC001164748887 720801047 /nfs/dbraw/zinc/80/10/47/720801047.db2.gz RUYNBGPMGOLZER-QNWVGRARSA-N 1 3 422.577 3.151 20 0 HGADHO COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(CN(C)C)ccn1)CC2 ZINC001164712630 720150702 /nfs/dbraw/zinc/15/07/02/720150702.db2.gz NWRURHBULMZKEZ-QFIPXVFZSA-N 1 3 409.578 3.046 20 0 HGADHO COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(CN(C)C)ccn1)CC2 ZINC001164712630 720150703 /nfs/dbraw/zinc/15/07/03/720150703.db2.gz NWRURHBULMZKEZ-QFIPXVFZSA-N 1 3 409.578 3.046 20 0 HGADHO COc1cc(N2CC[C@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)nc2ccccc21 ZINC001164894417 721425019 /nfs/dbraw/zinc/42/50/19/721425019.db2.gz MLCHYDLLFWWIIH-DVECYGJZSA-N 1 3 410.562 3.009 20 0 HGADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@H](Oc4cncnc4)C[C@@H]3C2)nc1 ZINC001164748881 720800746 /nfs/dbraw/zinc/80/07/46/720800746.db2.gz RUYNBGPMGOLZER-MQSCRBSSSA-N 1 3 422.577 3.151 20 0 HGADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@H](Oc4cncnc4)C[C@@H]3C2)nc1 ZINC001164748881 720800748 /nfs/dbraw/zinc/80/07/48/720800748.db2.gz RUYNBGPMGOLZER-MQSCRBSSSA-N 1 3 422.577 3.151 20 0 HGADHO COc1ccc2cnc(N3CC[C@]4(C3)CCC[C@@H](C[NH+]3CCN(C)CC3)O4)cc2c1 ZINC001164894938 721425676 /nfs/dbraw/zinc/42/56/76/721425676.db2.gz NOSRTIFNERBKRT-UPVQGACJSA-N 1 3 410.562 3.009 20 0 HGADHO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ccc(CN4CCCC4)cn3)CC[C@@H]21 ZINC001164843554 720600028 /nfs/dbraw/zinc/60/00/28/720600028.db2.gz XYJSYKWBMWNGBN-VJBWXMMDSA-N 1 3 408.594 3.252 20 0 HGADHO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ccc(CN4CCCC4)cn3)CC[C@@H]21 ZINC001164843554 720600034 /nfs/dbraw/zinc/60/00/34/720600034.db2.gz XYJSYKWBMWNGBN-VJBWXMMDSA-N 1 3 408.594 3.252 20 0 HGADHO COc1ccc2cnc(N3CC[C@@]4(C3)CCC[C@H](C[NH+]3CCN(C)CC3)O4)cc2c1 ZINC001164894936 721425401 /nfs/dbraw/zinc/42/54/01/721425401.db2.gz NOSRTIFNERBKRT-ISKFKSNPSA-N 1 3 410.562 3.009 20 0 HGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(-n2nc(C(=O)N3CCC[C@H]3C)c3c2CCNC3)nc1 ZINC001164853698 720806366 /nfs/dbraw/zinc/80/63/66/720806366.db2.gz SHLQOKVJYDMXRY-YLJYHZDGSA-N 1 3 422.577 3.084 20 0 HGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(-n2nc(C(=O)N3CCC[C@H]3C)c3c2CCNC3)nc1 ZINC001164853698 720806369 /nfs/dbraw/zinc/80/63/69/720806369.db2.gz SHLQOKVJYDMXRY-YLJYHZDGSA-N 1 3 422.577 3.084 20 0 HGADHO c1ccc(CN2CCc3nc(N4CC[NH+](CCc5ccccn5)CC4)ccc3C2)cc1 ZINC001165053191 722010873 /nfs/dbraw/zinc/01/08/73/722010873.db2.gz ANGFQVRSKSTUAN-UHFFFAOYSA-N 1 3 413.569 3.400 20 0 HGADHO c1ccc(C[N@@H+]2CCc3nc(N4CCN(CCc5ccccn5)CC4)ccc3C2)cc1 ZINC001165053191 722010875 /nfs/dbraw/zinc/01/08/75/722010875.db2.gz ANGFQVRSKSTUAN-UHFFFAOYSA-N 1 3 413.569 3.400 20 0 HGADHO c1ccc(C[N@H+]2CCc3nc(N4CCN(CCc5ccccn5)CC4)ccc3C2)cc1 ZINC001165053191 722010877 /nfs/dbraw/zinc/01/08/77/722010877.db2.gz ANGFQVRSKSTUAN-UHFFFAOYSA-N 1 3 413.569 3.400 20 0 HGADHO CC(C)[N@H+]1[C@@H]2CCN(c3ccc(CN4CCCC4)cn3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164843555 720600631 /nfs/dbraw/zinc/60/06/31/720600631.db2.gz XYJSYKWBMWNGBN-XPWALMASSA-N 1 3 408.594 3.252 20 0 HGADHO CC(C)[N@@H+]1[C@@H]2CCN(c3ccc(CN4CCCC4)cn3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164843555 720600634 /nfs/dbraw/zinc/60/06/34/720600634.db2.gz XYJSYKWBMWNGBN-XPWALMASSA-N 1 3 408.594 3.252 20 0 HGADHO [NH3+]C1CCN(c2cccc(N3CCC[C@@]4(CCN4Cc4cccc(F)c4)C3)n2)CC1 ZINC001164994010 722206229 /nfs/dbraw/zinc/20/62/29/722206229.db2.gz CONRAAYQSPUIHM-XMMPIXPASA-N 1 3 409.553 3.393 20 0 HGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCc3ncc(CN4CCCC4)n3CC2)nc1 ZINC001164742468 720594376 /nfs/dbraw/zinc/59/43/76/720594376.db2.gz NMPSMCPCXLKPJR-JOCHJYFZSA-N 1 3 408.594 3.484 20 0 HGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2CCc3ncc(CN4CCCC4)n3CC2)nc1 ZINC001164742468 720594389 /nfs/dbraw/zinc/59/43/89/720594389.db2.gz NMPSMCPCXLKPJR-JOCHJYFZSA-N 1 3 408.594 3.484 20 0 HGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)nc1 ZINC001164759535 721235882 /nfs/dbraw/zinc/23/58/82/721235882.db2.gz ASUMJVLZJPPHLD-RJGXRXQPSA-N 1 3 408.594 3.320 20 0 HGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)nc1 ZINC001164759535 721235883 /nfs/dbraw/zinc/23/58/83/721235883.db2.gz ASUMJVLZJPPHLD-RJGXRXQPSA-N 1 3 408.594 3.320 20 0 HGADHO C[NH+](C)Cc1ccnc(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)c1 ZINC001164909685 721729696 /nfs/dbraw/zinc/72/96/96/721729696.db2.gz CXMRADCKPVUUFI-OAQYLSRUSA-N 1 3 401.505 3.276 20 0 HGADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1 ZINC001164748891 720800588 /nfs/dbraw/zinc/80/05/88/720800588.db2.gz RUYNBGPMGOLZER-QZNHQXDQSA-N 1 3 422.577 3.151 20 0 HGADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1 ZINC001164748891 720800589 /nfs/dbraw/zinc/80/05/89/720800589.db2.gz RUYNBGPMGOLZER-QZNHQXDQSA-N 1 3 422.577 3.151 20 0 HGADHO CC[N@@H+]1CCCC[C@H]1c1ccc(-n2nc(C(=O)N3CCC[C@@H]3C)c3c2CCNC3)nc1 ZINC001164853694 720806198 /nfs/dbraw/zinc/80/61/98/720806198.db2.gz SHLQOKVJYDMXRY-PXNSSMCTSA-N 1 3 422.577 3.084 20 0 HGADHO CC[N@H+]1CCCC[C@H]1c1ccc(-n2nc(C(=O)N3CCC[C@@H]3C)c3c2CCNC3)nc1 ZINC001164853694 720806200 /nfs/dbraw/zinc/80/62/00/720806200.db2.gz SHLQOKVJYDMXRY-PXNSSMCTSA-N 1 3 422.577 3.084 20 0 HGADHO [NH3+]C1CCN(c2cccc(N3CCC[C@]4(CCN4Cc4cccc(F)c4)C3)n2)CC1 ZINC001164994009 722206164 /nfs/dbraw/zinc/20/61/64/722206164.db2.gz CONRAAYQSPUIHM-DEOSSOPVSA-N 1 3 409.553 3.393 20 0 HGADHO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ccc(CN(C)C4CC4)cn3)CC[C@@H]21 ZINC001164842269 720617917 /nfs/dbraw/zinc/61/79/17/720617917.db2.gz VFPYNPKWBFYRFZ-PUHATCMVSA-N 1 3 408.594 3.250 20 0 HGADHO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ccc(CN(C)C4CC4)cn3)CC[C@@H]21 ZINC001164842269 720617926 /nfs/dbraw/zinc/61/79/26/720617926.db2.gz VFPYNPKWBFYRFZ-PUHATCMVSA-N 1 3 408.594 3.250 20 0 HGADHO COc1ccc2cnc(N3CC[C@]4(C3)CCC[C@H](C[NH+]3CCN(C)CC3)O4)cc2c1 ZINC001164894939 721425234 /nfs/dbraw/zinc/42/52/34/721425234.db2.gz NOSRTIFNERBKRT-VWNXMTODSA-N 1 3 410.562 3.009 20 0 HGADHO CN1CCN(c2cccc(N3CCC4(CC([N@H+](C)Cc5ccncc5)C4)CC3)n2)CC1 ZINC001164796393 721497295 /nfs/dbraw/zinc/49/72/95/721497295.db2.gz UBDWQLKAIVIAHT-UHFFFAOYSA-N 1 3 420.605 3.109 20 0 HGADHO CN1CCN(c2cccc(N3CCC4(CC([N@@H+](C)Cc5ccncc5)C4)CC3)n2)CC1 ZINC001164796393 721497297 /nfs/dbraw/zinc/49/72/97/721497297.db2.gz UBDWQLKAIVIAHT-UHFFFAOYSA-N 1 3 420.605 3.109 20 0 HGADHO CC(C)[N@H+]1[C@@H]2CCN(c3ncccc3CN3CCCC3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164844160 720641903 /nfs/dbraw/zinc/64/19/03/720641903.db2.gz ZMDVKNKXHLZUNF-RJGXRXQPSA-N 1 3 408.594 3.252 20 0 HGADHO CC(C)[N@@H+]1[C@@H]2CCN(c3ncccc3CN3CCCC3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164844160 720641918 /nfs/dbraw/zinc/64/19/18/720641918.db2.gz ZMDVKNKXHLZUNF-RJGXRXQPSA-N 1 3 408.594 3.252 20 0 HGADHO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ncccc3CN3CCCC3)CC[C@@H]21 ZINC001164844161 720643168 /nfs/dbraw/zinc/64/31/68/720643168.db2.gz ZMDVKNKXHLZUNF-VABKMULXSA-N 1 3 408.594 3.252 20 0 HGADHO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ncccc3CN3CCCC3)CC[C@@H]21 ZINC001164844161 720643173 /nfs/dbraw/zinc/64/31/73/720643173.db2.gz ZMDVKNKXHLZUNF-VABKMULXSA-N 1 3 408.594 3.252 20 0 HGADHO CCCN1CCN(c2ccccc2C[NH2+][C@@H](CO)Cc2c[nH]c3ccccc23)CC1 ZINC001200424152 1126156284 /nfs/dbraw/zinc/15/62/84/1126156284.db2.gz PMKNNNPJXATIHJ-JOCHJYFZSA-N 1 3 406.574 3.393 20 0 HGADHO