smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955376 520527533 /nfs/dbraw/zinc/52/75/33/520527533.db2.gz AMVOWMNDMFYAKE-JOCHJYFZSA-N 2 2 498.693 4.182 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955376 520527542 /nfs/dbraw/zinc/52/75/42/520527542.db2.gz AMVOWMNDMFYAKE-JOCHJYFZSA-N 2 2 498.693 4.182 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955376 520527552 /nfs/dbraw/zinc/52/75/52/520527552.db2.gz AMVOWMNDMFYAKE-JOCHJYFZSA-N 2 2 498.693 4.182 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955376 520527561 /nfs/dbraw/zinc/52/75/61/520527561.db2.gz AMVOWMNDMFYAKE-JOCHJYFZSA-N 2 2 498.693 4.182 50 0 JIAALP COc1ccc(C(OC[C@H](O)C[NH2+]C[C@@H](c2ccccc2)[NH+](C)C)c2ccc(OC)cc2)cc1 ZINC000022809826 523796629 /nfs/dbraw/zinc/79/66/29/523796629.db2.gz ZHDZLZLWKOLUAA-SQHAQQRYSA-N 2 2 464.606 4.063 50 0 JIAALP Cc1ccc(N2CC[NH+](CCc3[nH+]c4cc(NS(=O)(=O)c5ccccc5)ccc4n3C)CC2)cc1 ZINC000009243435 555018535 /nfs/dbraw/zinc/01/85/35/555018535.db2.gz XLFJJJHEHPHZIK-UHFFFAOYSA-N 2 2 489.645 4.047 50 0 JIAALP OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(F)c(F)c2)CCO3)CC1 ZINC000011791480 555827789 /nfs/dbraw/zinc/82/77/89/555827789.db2.gz ZNKFQBUCOVAGKG-UHFFFAOYSA-N 2 2 465.544 4.238 50 0 JIAALP OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(F)c(F)c2)CCO3)CC1 ZINC000011791480 555827791 /nfs/dbraw/zinc/82/77/91/555827791.db2.gz ZNKFQBUCOVAGKG-UHFFFAOYSA-N 2 2 465.544 4.238 50 0 JIAALP COc1ccccc1[C@@H]1C[N@H+](CC(=O)N(C)C[C@@H]2CC[NH+](CC(C)C)C2)Cc2ccccc2O1 ZINC000011841390 555833953 /nfs/dbraw/zinc/83/39/53/555833953.db2.gz KTMOLJJWWDOPEM-CUNXSJBXSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@@H]1C[N@@H+](CC(=O)N(C)C[C@@H]2CC[NH+](CC(C)C)C2)Cc2ccccc2O1 ZINC000011841390 555833955 /nfs/dbraw/zinc/83/39/55/555833955.db2.gz KTMOLJJWWDOPEM-CUNXSJBXSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@@H]1C[NH+](CC(=O)N(C)C[C@@H]2CC[N@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000011841390 555833959 /nfs/dbraw/zinc/83/39/59/555833959.db2.gz KTMOLJJWWDOPEM-CUNXSJBXSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@@H]1C[NH+](CC(=O)N(C)C[C@@H]2CC[N@@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000011841390 555833963 /nfs/dbraw/zinc/83/39/63/555833963.db2.gz KTMOLJJWWDOPEM-CUNXSJBXSA-N 2 2 465.638 4.067 50 0 JIAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036257011 569758794 /nfs/dbraw/zinc/75/87/94/569758794.db2.gz HUROHIKGGOTJAX-PXDATVDWSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036257011 569758795 /nfs/dbraw/zinc/75/87/95/569758795.db2.gz HUROHIKGGOTJAX-PXDATVDWSA-N 2 2 489.104 4.037 50 0 JIAALP O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(O)c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000101373247 569794867 /nfs/dbraw/zinc/79/48/67/569794867.db2.gz WEAHJPGDRJRYGR-NRFANRHFSA-N 2 2 480.008 4.311 50 0 JIAALP O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(O)c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000101373247 569794869 /nfs/dbraw/zinc/79/48/69/569794869.db2.gz WEAHJPGDRJRYGR-NRFANRHFSA-N 2 2 480.008 4.311 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299797987 570177350 /nfs/dbraw/zinc/17/73/50/570177350.db2.gz PXQOGTCWLQPLMH-XUZZJYLKSA-N 2 2 490.570 4.066 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299797987 570177351 /nfs/dbraw/zinc/17/73/51/570177351.db2.gz PXQOGTCWLQPLMH-XUZZJYLKSA-N 2 2 490.570 4.066 50 0 JIAALP CC(C)Oc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000020784627 195225441 /nfs/dbraw/zinc/22/54/41/195225441.db2.gz UGJVOZVTYCGGEA-HSZRJFAPSA-N 2 2 450.627 4.210 50 0 JIAALP CC(C)Oc1ccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000020784627 195225442 /nfs/dbraw/zinc/22/54/42/195225442.db2.gz UGJVOZVTYCGGEA-HSZRJFAPSA-N 2 2 450.627 4.210 50 0 JIAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)N4CC[NH+](Cc5ccccc5)CC4)CC3)cc(C)c2c1 ZINC000021704075 519734978 /nfs/dbraw/zinc/73/49/78/519734978.db2.gz XNXVELLOOGKVAK-UHFFFAOYSA-N 2 2 485.632 4.062 50 0 JIAALP CC[NH+](CC)CCCNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002337 520620881 /nfs/dbraw/zinc/62/08/81/520620881.db2.gz MOQCMDNOMVISNJ-UHFFFAOYSA-N 2 2 463.601 4.162 50 0 JIAALP O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2[nH]c3ccc(Cl)cc3[nH+]2)CC1 ZINC000033071160 527530252 /nfs/dbraw/zinc/53/02/52/527530252.db2.gz ARIJJTYGMZZOJA-UHFFFAOYSA-N 2 2 452.002 4.214 50 0 JIAALP O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000033071022 527660101 /nfs/dbraw/zinc/66/01/01/527660101.db2.gz ICHFTHAKSTVXKF-UHFFFAOYSA-N 2 2 459.638 4.240 50 0 JIAALP O=C(Cc1ccc(N2CCC([NH2+][C@@H](CCn3cc[nH+]c3)c3ccccc3)CC2)cc1)N1CCCC1 ZINC000012151523 555924097 /nfs/dbraw/zinc/92/40/97/555924097.db2.gz WNCGVHBMRKKRHC-NDEPHWFRSA-N 2 2 471.649 4.438 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](C/C=C/c2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000023338516 556047661 /nfs/dbraw/zinc/04/76/61/556047661.db2.gz RDVLEGDGKRWUMH-PEWONRNSSA-N 2 2 477.649 4.174 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](C/C=C/c2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000023338516 556047666 /nfs/dbraw/zinc/04/76/66/556047666.db2.gz RDVLEGDGKRWUMH-PEWONRNSSA-N 2 2 477.649 4.174 50 0 JIAALP C[N@H+](C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000062640173 569614086 /nfs/dbraw/zinc/61/40/86/569614086.db2.gz FAJRURZYDWZIAI-OAQYLSRUSA-N 2 2 489.991 4.404 50 0 JIAALP C[N@@H+](C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000062640173 569614087 /nfs/dbraw/zinc/61/40/87/569614087.db2.gz FAJRURZYDWZIAI-OAQYLSRUSA-N 2 2 489.991 4.404 50 0 JIAALP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccncc1)C(C)C ZINC000034836321 569665294 /nfs/dbraw/zinc/66/52/94/569665294.db2.gz ISUXRBGOWFTLBW-UHFFFAOYSA-N 2 2 450.606 4.131 50 0 JIAALP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccncc1)C(C)C ZINC000034836321 569665295 /nfs/dbraw/zinc/66/52/95/569665295.db2.gz ISUXRBGOWFTLBW-UHFFFAOYSA-N 2 2 450.606 4.131 50 0 JIAALP CCC[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1cccc(OC)c1 ZINC000034836466 569665694 /nfs/dbraw/zinc/66/56/94/569665694.db2.gz PXYOKVALLVKZGP-UHFFFAOYSA-N 2 2 465.617 4.492 50 0 JIAALP CCC[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1cccc(OC)c1 ZINC000034836466 569665696 /nfs/dbraw/zinc/66/56/96/569665696.db2.gz PXYOKVALLVKZGP-UHFFFAOYSA-N 2 2 465.617 4.492 50 0 JIAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036256930 569758828 /nfs/dbraw/zinc/75/88/28/569758828.db2.gz CIVHMCANLIANCG-PXDATVDWSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036256930 569758829 /nfs/dbraw/zinc/75/88/29/569758829.db2.gz CIVHMCANLIANCG-PXDATVDWSA-N 2 2 489.104 4.037 50 0 JIAALP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[NH+]3CCC(c4ccccc4)CC3)c2O)CC1 ZINC000101410010 569797031 /nfs/dbraw/zinc/79/70/31/569797031.db2.gz YHJHVMVQCAUFQF-UHFFFAOYSA-N 2 2 489.616 4.056 50 0 JIAALP CC[NH+]1CCN(C[C@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)CC1 ZINC000245242266 570058738 /nfs/dbraw/zinc/05/87/38/570058738.db2.gz TWVJVHCTCLPIGE-RBJSKKJNSA-N 2 2 464.698 4.380 50 0 JIAALP CC[NH+]1CCN(C[C@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)CC1 ZINC000245242266 570058740 /nfs/dbraw/zinc/05/87/40/570058740.db2.gz TWVJVHCTCLPIGE-RBJSKKJNSA-N 2 2 464.698 4.380 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955380 520539532 /nfs/dbraw/zinc/53/95/32/520539532.db2.gz AMVOWMNDMFYAKE-QFIPXVFZSA-N 2 2 498.693 4.182 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955380 520539541 /nfs/dbraw/zinc/53/95/41/520539541.db2.gz AMVOWMNDMFYAKE-QFIPXVFZSA-N 2 2 498.693 4.182 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955380 520539549 /nfs/dbraw/zinc/53/95/49/520539549.db2.gz AMVOWMNDMFYAKE-QFIPXVFZSA-N 2 2 498.693 4.182 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955380 520539558 /nfs/dbraw/zinc/53/95/58/520539558.db2.gz AMVOWMNDMFYAKE-QFIPXVFZSA-N 2 2 498.693 4.182 50 0 JIAALP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCC(=O)Nc1cccc2ccccc21 ZINC000008666654 520712478 /nfs/dbraw/zinc/71/24/78/520712478.db2.gz RVCVRTKVCVPKSD-UHFFFAOYSA-N 2 2 477.605 4.068 50 0 JIAALP C[N@H+](Cc1cccc(OC[C@H]2CCCN(C(=O)Cc3ccsc3)C2)c1)C1CC[NH+](C)CC1 ZINC000012218848 523317469 /nfs/dbraw/zinc/31/74/69/523317469.db2.gz QJDIUGYSHFXVEQ-QHCPKHFHSA-N 2 2 455.668 4.134 50 0 JIAALP C[N@@H+](Cc1cccc(OC[C@H]2CCCN(C(=O)Cc3ccsc3)C2)c1)C1CC[NH+](C)CC1 ZINC000012218848 523317475 /nfs/dbraw/zinc/31/74/75/523317475.db2.gz QJDIUGYSHFXVEQ-QHCPKHFHSA-N 2 2 455.668 4.134 50 0 JIAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NCCC[N@@H+]3CCc4ccccc4C3)cc12 ZINC000020183219 555690175 /nfs/dbraw/zinc/69/01/75/555690175.db2.gz GMJUATVLYRFKMY-UHFFFAOYSA-N 2 2 475.662 4.115 50 0 JIAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NCCC[N@H+]3CCc4ccccc4C3)cc12 ZINC000020183219 555690177 /nfs/dbraw/zinc/69/01/77/555690177.db2.gz GMJUATVLYRFKMY-UHFFFAOYSA-N 2 2 475.662 4.115 50 0 JIAALP Cc1sc2nc(C[NH+]3CCCC3)nc(N3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)c2c1C ZINC000014124037 555695611 /nfs/dbraw/zinc/69/56/11/555695611.db2.gz UUBNTEWQMZPIAF-UHFFFAOYSA-N 2 2 463.651 4.161 50 0 JIAALP Cc1cccc(C[NH+]2CCC(c3nnc(SCC[NH+]4CCOCC4)n3Cc3ccccc3)CC2)c1 ZINC000015066995 555867077 /nfs/dbraw/zinc/86/70/77/555867077.db2.gz IXJYIODOYIYEPU-UHFFFAOYSA-N 2 2 491.705 4.439 50 0 JIAALP O=C(NCC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)[C@H](c1cccnc1)[NH+]1CCCC1 ZINC000012056130 555898540 /nfs/dbraw/zinc/89/85/40/555898540.db2.gz MTPQKHXSWZFGIZ-SXOMAYOGSA-N 2 2 474.580 4.110 50 0 JIAALP O=C(NCC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)[C@H](c1cccnc1)[NH+]1CCCC1 ZINC000012056130 555898542 /nfs/dbraw/zinc/89/85/42/555898542.db2.gz MTPQKHXSWZFGIZ-SXOMAYOGSA-N 2 2 474.580 4.110 50 0 JIAALP C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)[N@H+](C)CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000024572581 556136228 /nfs/dbraw/zinc/13/62/28/556136228.db2.gz WEUFBHXRGRYLGP-QFIPXVFZSA-N 2 2 486.616 4.403 50 0 JIAALP C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)[N@@H+](C)CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000024572581 556136231 /nfs/dbraw/zinc/13/62/31/556136231.db2.gz WEUFBHXRGRYLGP-QFIPXVFZSA-N 2 2 486.616 4.403 50 0 JIAALP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CC)Cc1cccn1C ZINC000034836359 569665351 /nfs/dbraw/zinc/66/53/51/569665351.db2.gz HAMMYLXJKVNTGW-UHFFFAOYSA-N 2 2 452.622 4.076 50 0 JIAALP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CC)Cc1cccn1C ZINC000034836359 569665352 /nfs/dbraw/zinc/66/53/52/569665352.db2.gz HAMMYLXJKVNTGW-UHFFFAOYSA-N 2 2 452.622 4.076 50 0 JIAALP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CC)Cc1ccc(O)cc1 ZINC000034836354 569665356 /nfs/dbraw/zinc/66/53/56/569665356.db2.gz OXZSCIRSMMDWQK-UHFFFAOYSA-N 2 2 465.617 4.443 50 0 JIAALP CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CC)Cc1ccc(O)cc1 ZINC000034836354 569665357 /nfs/dbraw/zinc/66/53/57/569665357.db2.gz OXZSCIRSMMDWQK-UHFFFAOYSA-N 2 2 465.617 4.443 50 0 JIAALP CC[NH+]1CCN(c2c(C[N@H+](CCOC)Cc3cccs3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836430 569665768 /nfs/dbraw/zinc/66/57/68/569665768.db2.gz QRNVBORWOIYOMK-UHFFFAOYSA-N 2 2 471.646 4.172 50 0 JIAALP CC[NH+]1CCN(c2c(C[N@@H+](CCOC)Cc3cccs3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836430 569665769 /nfs/dbraw/zinc/66/57/69/569665769.db2.gz QRNVBORWOIYOMK-UHFFFAOYSA-N 2 2 471.646 4.172 50 0 JIAALP Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)NCCc4c[nH+]c[nH]4)CC3)cc3ccccc32)cc1 ZINC000035451494 569696826 /nfs/dbraw/zinc/69/68/26/569696826.db2.gz GTFQBWZRZXGUSD-UHFFFAOYSA-N 2 2 455.606 4.292 50 0 JIAALP Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)NCCc4c[nH]c[nH+]4)CC3)cc3ccccc32)cc1 ZINC000035451494 569696827 /nfs/dbraw/zinc/69/68/27/569696827.db2.gz GTFQBWZRZXGUSD-UHFFFAOYSA-N 2 2 455.606 4.292 50 0 JIAALP O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(O)c1C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101373246 569794703 /nfs/dbraw/zinc/79/47/03/569794703.db2.gz WEAHJPGDRJRYGR-OAQYLSRUSA-N 2 2 480.008 4.311 50 0 JIAALP O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(O)c1C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101373246 569794704 /nfs/dbraw/zinc/79/47/04/569794704.db2.gz WEAHJPGDRJRYGR-OAQYLSRUSA-N 2 2 480.008 4.311 50 0 JIAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000105000607 569848881 /nfs/dbraw/zinc/84/88/81/569848881.db2.gz OVAKCEBGXRURCR-OFVILXPXSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000105000607 569848883 /nfs/dbraw/zinc/84/88/83/569848883.db2.gz OVAKCEBGXRURCR-OFVILXPXSA-N 2 2 489.104 4.037 50 0 JIAALP COc1ccc(-c2n[nH]cc2C[N@@H+]2CCOc3ccc(C[NH+]4C[C@@H](C)O[C@@H](C)C4)cc3C2)cc1 ZINC000020780777 195224509 /nfs/dbraw/zinc/22/45/09/195224509.db2.gz VPSPZSPMIPVKMA-BGYRXZFFSA-N 2 2 462.594 4.089 50 0 JIAALP COc1ccc(-c2n[nH]cc2C[N@H+]2CCOc3ccc(C[NH+]4C[C@@H](C)O[C@@H](C)C4)cc3C2)cc1 ZINC000020780777 195224512 /nfs/dbraw/zinc/22/45/12/195224512.db2.gz VPSPZSPMIPVKMA-BGYRXZFFSA-N 2 2 462.594 4.089 50 0 JIAALP COc1ccc(-c2n[nH]cc2C[NH+]2CCOc3ccc(C[N@H+]4C[C@@H](C)O[C@@H](C)C4)cc3C2)cc1 ZINC000020780777 195224514 /nfs/dbraw/zinc/22/45/14/195224514.db2.gz VPSPZSPMIPVKMA-BGYRXZFFSA-N 2 2 462.594 4.089 50 0 JIAALP COc1ccc(-c2n[nH]cc2C[NH+]2CCOc3ccc(C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)cc3C2)cc1 ZINC000020780777 195224516 /nfs/dbraw/zinc/22/45/16/195224516.db2.gz VPSPZSPMIPVKMA-BGYRXZFFSA-N 2 2 462.594 4.089 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccccc2OC)CCO3)C1 ZINC000014990327 520526203 /nfs/dbraw/zinc/52/62/03/520526203.db2.gz YJVMMTZUEBREPZ-XMMPIXPASA-N 2 2 465.638 4.170 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccccc2OC)CCO3)C1 ZINC000014990327 520526206 /nfs/dbraw/zinc/52/62/06/520526206.db2.gz YJVMMTZUEBREPZ-XMMPIXPASA-N 2 2 465.638 4.170 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccccc2OC)CCO3)C1 ZINC000014990327 520526214 /nfs/dbraw/zinc/52/62/14/520526214.db2.gz YJVMMTZUEBREPZ-XMMPIXPASA-N 2 2 465.638 4.170 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccccc2OC)CCO3)C1 ZINC000014990327 520526223 /nfs/dbraw/zinc/52/62/23/520526223.db2.gz YJVMMTZUEBREPZ-XMMPIXPASA-N 2 2 465.638 4.170 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2cc(OC)cc(OC)c2)CCO3)C1 ZINC000014972186 520527157 /nfs/dbraw/zinc/52/71/57/520527157.db2.gz PVMLHYFYFRESRY-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2cc(OC)cc(OC)c2)CCO3)C1 ZINC000014972186 520527167 /nfs/dbraw/zinc/52/71/67/520527167.db2.gz PVMLHYFYFRESRY-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cc(OC)cc(OC)c2)CCO3)C1 ZINC000014972186 520527178 /nfs/dbraw/zinc/52/71/78/520527178.db2.gz PVMLHYFYFRESRY-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cc(OC)cc(OC)c2)CCO3)C1 ZINC000014972186 520527182 /nfs/dbraw/zinc/52/71/82/520527182.db2.gz PVMLHYFYFRESRY-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871597 555847161 /nfs/dbraw/zinc/84/71/61/555847161.db2.gz KUQAZDQPWWWSGM-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871597 555847165 /nfs/dbraw/zinc/84/71/65/555847165.db2.gz KUQAZDQPWWWSGM-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871597 555847169 /nfs/dbraw/zinc/84/71/69/555847169.db2.gz KUQAZDQPWWWSGM-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871597 555847171 /nfs/dbraw/zinc/84/71/71/555847171.db2.gz KUQAZDQPWWWSGM-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP COc1ccc(F)c(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000012079250 555902818 /nfs/dbraw/zinc/90/28/18/555902818.db2.gz WQOVYNUBAJFLEY-UHFFFAOYSA-N 2 2 477.580 4.108 50 0 JIAALP COc1ccc(F)c(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000012079250 555902821 /nfs/dbraw/zinc/90/28/21/555902821.db2.gz WQOVYNUBAJFLEY-UHFFFAOYSA-N 2 2 477.580 4.108 50 0 JIAALP Fc1ccccc1C[NH+]1CCC(c2nnc(SCC[NH+]3CCOCC3)n2Cc2ccccc2)CC1 ZINC000012210570 555942951 /nfs/dbraw/zinc/94/29/51/555942951.db2.gz AUSCBQDYRKSGAZ-UHFFFAOYSA-N 2 2 495.668 4.269 50 0 JIAALP CCOC(=O)[C@]1(CCOc2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000055245477 569591367 /nfs/dbraw/zinc/59/13/67/569591367.db2.gz JLHWBEQCWOQDPW-MHZLTWQESA-N 2 2 451.611 4.160 50 0 JIAALP CCOC(=O)[C@]1(CCOc2ccccc2)CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000055245477 569591368 /nfs/dbraw/zinc/59/13/68/569591368.db2.gz JLHWBEQCWOQDPW-MHZLTWQESA-N 2 2 451.611 4.160 50 0 JIAALP O=C(CN1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cccc(C[NH+]2CCSCC2)c1 ZINC000062587240 569611970 /nfs/dbraw/zinc/61/19/70/569611970.db2.gz DEKRPMSCXPXFCW-UHFFFAOYSA-N 2 2 492.611 4.011 50 0 JIAALP O=C(CS(=O)(=O)Nc1ccc([NH+]2CCCCC2)cc1)NCc1ccc(C[NH+]2CCCCCC2)cc1 ZINC000068792813 569692223 /nfs/dbraw/zinc/69/22/23/569692223.db2.gz HQUDIBSBZAHVME-UHFFFAOYSA-N 2 2 498.693 4.111 50 0 JIAALP C[NH+](C)CCOc1cccc(CNC(=O)c2ccc(SCc3cn4ccccc4[nH+]3)cc2)c1 ZINC000071941759 569699262 /nfs/dbraw/zinc/69/92/62/569699262.db2.gz IBOLBKMXOLTHPD-UHFFFAOYSA-N 2 2 460.603 4.497 50 0 JIAALP Cc1nn(-c2ccc(C)cc2)c(-n2cccc2)c1C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000020933746 195252165 /nfs/dbraw/zinc/25/21/65/195252165.db2.gz XSSMDJQTUQYOGU-UHFFFAOYSA-N 2 2 488.680 4.350 50 0 JIAALP C[C@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158994 195285839 /nfs/dbraw/zinc/28/58/39/195285839.db2.gz SGCJQLGUSGFQJH-NRFANRHFSA-N 2 2 477.628 4.431 50 0 JIAALP C[C@H]1CCCC[N@H+]1CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158994 195285842 /nfs/dbraw/zinc/28/58/42/195285842.db2.gz SGCJQLGUSGFQJH-NRFANRHFSA-N 2 2 477.628 4.431 50 0 JIAALP Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)c1 ZINC000021159766 195286573 /nfs/dbraw/zinc/28/65/73/195286573.db2.gz NVUKXEGTSQCNFZ-UHFFFAOYSA-N 2 2 459.638 4.130 50 0 JIAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)cc(C)c2c1 ZINC000021704169 519734904 /nfs/dbraw/zinc/73/49/04/519734904.db2.gz LZKCBCVJOWQXKG-UHFFFAOYSA-N 2 2 477.653 4.195 50 0 JIAALP CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCC[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000020035090 555609469 /nfs/dbraw/zinc/60/94/69/555609469.db2.gz YJJZISSFKQBPLI-SANMLTNESA-N 2 2 463.622 4.042 50 0 JIAALP CC[NH+](CC)CCn1c2ccccc2n(C[C@@H](O)COc2ccc(Cl)cc2Cl)c1=[NH2+] ZINC000020081099 555630297 /nfs/dbraw/zinc/63/02/97/555630297.db2.gz CPQPZEJHVYXXIM-QGZVFWFLSA-N 2 2 451.398 4.011 50 0 JIAALP Cc1c(Cl)cccc1-n1ncc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1C1CC[NH2+]CC1 ZINC000015727078 555966192 /nfs/dbraw/zinc/96/61/92/555966192.db2.gz AAQRASAAIVUZCR-UHFFFAOYSA-N 2 2 478.040 4.259 50 0 JIAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CCOC)Cc1ccsc1 ZINC000034836996 569666439 /nfs/dbraw/zinc/66/64/39/569666439.db2.gz KGJVNDQELGSTQN-UHFFFAOYSA-N 2 2 467.683 4.287 50 0 JIAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CCOC)Cc1ccsc1 ZINC000034836996 569666441 /nfs/dbraw/zinc/66/64/41/569666441.db2.gz KGJVNDQELGSTQN-UHFFFAOYSA-N 2 2 467.683 4.287 50 0 JIAALP COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(C[NH+]3CCC(c4ccccc4)CC3)c1O)CC2 ZINC000101374714 569794985 /nfs/dbraw/zinc/79/49/85/569794985.db2.gz FITRSXZYKIXWGR-UHFFFAOYSA-N 2 2 490.600 4.301 50 0 JIAALP COc1cc2c(cc1OC)C[N@@H+](Cc1coc(=O)c(C[NH+]3CCC(c4ccccc4)CC3)c1O)CC2 ZINC000101374714 569794986 /nfs/dbraw/zinc/79/49/86/569794986.db2.gz FITRSXZYKIXWGR-UHFFFAOYSA-N 2 2 490.600 4.301 50 0 JIAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000105000050 569848983 /nfs/dbraw/zinc/84/89/83/569848983.db2.gz HUROHIKGGOTJAX-OFVILXPXSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000105000050 569848984 /nfs/dbraw/zinc/84/89/84/569848984.db2.gz HUROHIKGGOTJAX-OFVILXPXSA-N 2 2 489.104 4.037 50 0 JIAALP CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCC[NH+](C)C)cc2)[nH+]1 ZINC000036028434 523788898 /nfs/dbraw/zinc/78/88/98/523788898.db2.gz DQLWJGKTAIIIFH-UHFFFAOYSA-N 2 2 455.672 4.392 50 0 JIAALP O=C(C1CC[NH+](Cc2ccc(Br)cc2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000009849419 555551398 /nfs/dbraw/zinc/55/13/98/555551398.db2.gz ZGFMERAXUILLML-UHFFFAOYSA-N 2 2 456.428 4.006 50 0 JIAALP CCOC(=O)[C@@]1(CCOc2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000011820912 555831105 /nfs/dbraw/zinc/83/11/05/555831105.db2.gz ISZSBZITNVMXOD-HHHXNRCGSA-N 2 2 451.611 4.160 50 0 JIAALP CCOC(=O)[C@@]1(CCOc2ccccc2)CCC[N@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000011820912 555831109 /nfs/dbraw/zinc/83/11/09/555831109.db2.gz ISZSBZITNVMXOD-HHHXNRCGSA-N 2 2 451.611 4.160 50 0 JIAALP O=C(c1cccnc1)N1CC[NH+](CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000015005764 555850552 /nfs/dbraw/zinc/85/05/52/555850552.db2.gz DPHYNAUZODWASY-UHFFFAOYSA-N 2 2 498.671 4.373 50 0 JIAALP COc1ccc(C[N@@H+]2CCCN(C(=O)C[NH+]3CC=C(c4c[nH]c5ccccc54)CC3)CC2)cc1 ZINC000095349223 569722352 /nfs/dbraw/zinc/72/23/52/569722352.db2.gz YRVDZOHWZUNFLQ-UHFFFAOYSA-N 2 2 458.606 4.000 50 0 JIAALP COc1ccc(C[N@H+]2CCCN(C(=O)C[NH+]3CC=C(c4c[nH]c5ccccc54)CC3)CC2)cc1 ZINC000095349223 569722353 /nfs/dbraw/zinc/72/23/53/569722353.db2.gz YRVDZOHWZUNFLQ-UHFFFAOYSA-N 2 2 458.606 4.000 50 0 JIAALP COc1ccc(C[NH+]2CCCN(C(=O)C[N@H+]3CC=C(c4c[nH]c5ccccc54)CC3)CC2)cc1 ZINC000095349223 569722354 /nfs/dbraw/zinc/72/23/54/569722354.db2.gz YRVDZOHWZUNFLQ-UHFFFAOYSA-N 2 2 458.606 4.000 50 0 JIAALP COc1ccc(C[NH+]2CCCN(C(=O)C[N@@H+]3CC=C(c4c[nH]c5ccccc54)CC3)CC2)cc1 ZINC000095349223 569722355 /nfs/dbraw/zinc/72/23/55/569722355.db2.gz YRVDZOHWZUNFLQ-UHFFFAOYSA-N 2 2 458.606 4.000 50 0 JIAALP C[C@H]([NH2+]Cc1ccccc1C[NH+]1CCOCC1)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000012904893 195179167 /nfs/dbraw/zinc/17/91/67/195179167.db2.gz WCURZDAZZZFNNG-INIZCTEOSA-N 2 2 466.632 4.396 50 0 JIAALP CCC[NH+]1CCN(C(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(Cl)cc5)CC4)c3c2)CC1 ZINC000065002133 519857058 /nfs/dbraw/zinc/85/70/58/519857058.db2.gz LFTASAHMHIOXRQ-UHFFFAOYSA-N 2 2 478.040 4.383 50 0 JIAALP O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)[C@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1 ZINC000033071871 527609693 /nfs/dbraw/zinc/60/96/93/527609693.db2.gz OOHKAWSOOGLZHB-NRFANRHFSA-N 2 2 466.029 4.461 50 0 JIAALP Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCC[N@@H+]3CCc4ccccc4C3)cc12 ZINC000020104932 555637741 /nfs/dbraw/zinc/63/77/41/555637741.db2.gz VFDVBBYWSXQRFX-UHFFFAOYSA-N 2 2 499.659 4.427 50 0 JIAALP Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCC[N@H+]3CCc4ccccc4C3)cc12 ZINC000020104932 555637742 /nfs/dbraw/zinc/63/77/42/555637742.db2.gz VFDVBBYWSXQRFX-UHFFFAOYSA-N 2 2 499.659 4.427 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(C)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011913090 555862775 /nfs/dbraw/zinc/86/27/75/555862775.db2.gz CMLXTGCPDVKYKY-UKILVPOCSA-N 2 2 453.602 4.100 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(C)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011913090 555862779 /nfs/dbraw/zinc/86/27/79/555862779.db2.gz CMLXTGCPDVKYKY-UKILVPOCSA-N 2 2 453.602 4.100 50 0 JIAALP O=C(c1ccccn1)N1CC[NH+](CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000012133456 555912245 /nfs/dbraw/zinc/91/22/45/555912245.db2.gz RYYYOLWAGAVQIE-UHFFFAOYSA-N 2 2 498.671 4.373 50 0 JIAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[N@@H+]4CCN(c5cccc(C)c5)[C@H](C)C4)CC3)[nH+]c2c1 ZINC000033070888 569621539 /nfs/dbraw/zinc/62/15/39/569621539.db2.gz IIZTXPFLRFFTJM-HSZRJFAPSA-N 2 2 488.680 4.113 50 0 JIAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[N@H+]4CCN(c5cccc(C)c5)[C@H](C)C4)CC3)[nH+]c2c1 ZINC000033070888 569621541 /nfs/dbraw/zinc/62/15/41/569621541.db2.gz IIZTXPFLRFFTJM-HSZRJFAPSA-N 2 2 488.680 4.113 50 0 JIAALP O=C(NCC[NH+]1CCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000035512276 569698459 /nfs/dbraw/zinc/69/84/59/569698459.db2.gz ZODHYHNKGWZTAE-UHFFFAOYSA-N 2 2 464.013 4.040 50 0 JIAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036256839 569758770 /nfs/dbraw/zinc/75/87/70/569758770.db2.gz OVAKCEBGXRURCR-SQJMNOBHSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036256839 569758771 /nfs/dbraw/zinc/75/87/71/569758771.db2.gz OVAKCEBGXRURCR-SQJMNOBHSA-N 2 2 489.104 4.037 50 0 JIAALP CCN1CC[NH+](C[C@H](C)CNc2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c32)CCC4)CC1 ZINC000040149303 569818810 /nfs/dbraw/zinc/81/88/10/569818810.db2.gz WJSJRMJBGOGBEA-HXUWFJFHSA-N 2 2 470.731 4.097 50 0 JIAALP CC[NH+]1CCN(C[C@H](C)CNc2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c32)CCC4)CC1 ZINC000040149303 569818811 /nfs/dbraw/zinc/81/88/11/569818811.db2.gz WJSJRMJBGOGBEA-HXUWFJFHSA-N 2 2 470.731 4.097 50 0 JIAALP [NH2+]=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1Cl ZINC000001237104 194078153 /nfs/dbraw/zinc/07/81/53/194078153.db2.gz QMRFKZWWZBZQKJ-SFHVURJKSA-N 2 2 463.409 4.155 50 0 JIAALP O=C(NCCC[NH+]1CCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021158811 195285691 /nfs/dbraw/zinc/28/56/91/195285691.db2.gz OLZZJDHMPSJMQB-UHFFFAOYSA-N 2 2 463.601 4.042 50 0 JIAALP CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(C)cc2)CC1 ZINC000021159416 195286160 /nfs/dbraw/zinc/28/61/60/195286160.db2.gz REOASZAHPNDXTB-DEOSSOPVSA-N 2 2 459.638 4.210 50 0 JIAALP CC[N@H+]1CCC[C@H]1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(C)cc2)CC1 ZINC000021159416 195286162 /nfs/dbraw/zinc/28/61/62/195286162.db2.gz REOASZAHPNDXTB-DEOSSOPVSA-N 2 2 459.638 4.210 50 0 JIAALP Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)C2CCN(c3[nH]c4ccccc4[nH+]3)CC2)CC1 ZINC000021162146 195287941 /nfs/dbraw/zinc/28/79/41/195287941.db2.gz VMUGXQGHCWYMHK-UHFFFAOYSA-N 2 2 495.071 4.070 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014997820 523122042 /nfs/dbraw/zinc/12/20/42/523122042.db2.gz BCWUIJQQPBYEEE-XUZZJYLKSA-N 2 2 474.020 4.445 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014997820 523122052 /nfs/dbraw/zinc/12/20/52/523122052.db2.gz BCWUIJQQPBYEEE-XUZZJYLKSA-N 2 2 474.020 4.445 50 0 JIAALP c1cc(C[NH+]2CCC(c3nnc(SCC[NH+]4CCOCC4)n3Cc3ccccc3)CC2)cs1 ZINC000014879418 526423383 /nfs/dbraw/zinc/42/33/83/526423383.db2.gz FYJFJZSROWTEDU-UHFFFAOYSA-N 2 2 483.707 4.192 50 0 JIAALP CC[NH+](CC)CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000009597989 555415303 /nfs/dbraw/zinc/41/53/03/555415303.db2.gz WFPZRGKZAAQSEW-UHFFFAOYSA-N 2 2 453.631 4.100 50 0 JIAALP COc1cc(C)c(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1C ZINC000011838834 555832123 /nfs/dbraw/zinc/83/21/23/555832123.db2.gz NTHZFBFGZUSJAG-HSZRJFAPSA-N 2 2 450.627 4.048 50 0 JIAALP COc1cc(C)c(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1C ZINC000011838834 555832126 /nfs/dbraw/zinc/83/21/26/555832126.db2.gz NTHZFBFGZUSJAG-HSZRJFAPSA-N 2 2 450.627 4.048 50 0 JIAALP CN1CC[NH+](CCCn2c(-c3ccc(Br)cc3)cn3c4ccccc4[nH+]c32)CC1 ZINC000019363005 556345412 /nfs/dbraw/zinc/34/54/12/556345412.db2.gz HXBVBVNVGQSFMG-UHFFFAOYSA-N 2 2 452.400 4.356 50 0 JIAALP C[N@H+](C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000062640172 569614037 /nfs/dbraw/zinc/61/40/37/569614037.db2.gz FAJRURZYDWZIAI-NRFANRHFSA-N 2 2 489.991 4.404 50 0 JIAALP C[N@@H+](C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000062640172 569614039 /nfs/dbraw/zinc/61/40/39/569614039.db2.gz FAJRURZYDWZIAI-NRFANRHFSA-N 2 2 489.991 4.404 50 0 JIAALP COc1cccc(Cn2ncc3ccc(C(=O)NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)cc32)c1 ZINC000035427728 569694585 /nfs/dbraw/zinc/69/45/85/569694585.db2.gz TUPFWGDSIJVSNZ-UHFFFAOYSA-N 2 2 489.664 4.163 50 0 JIAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)[nH+]c(C)n2)c1C ZINC000082230441 569708284 /nfs/dbraw/zinc/70/82/84/569708284.db2.gz GVGZIVAOPOBCJB-UHFFFAOYSA-N 2 2 452.562 4.217 50 0 JIAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000036340737 569763933 /nfs/dbraw/zinc/76/39/33/569763933.db2.gz KDNDUTIFSODCDJ-XMMPIXPASA-N 2 2 465.041 4.317 50 0 JIAALP C[C@@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158990 195285598 /nfs/dbraw/zinc/28/55/98/195285598.db2.gz SGCJQLGUSGFQJH-OAQYLSRUSA-N 2 2 477.628 4.431 50 0 JIAALP C[C@@H]1CCCC[N@H+]1CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158990 195285602 /nfs/dbraw/zinc/28/56/02/195285602.db2.gz SGCJQLGUSGFQJH-OAQYLSRUSA-N 2 2 477.628 4.431 50 0 JIAALP CCc1cc(N2CCCC[C@H]2C)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)[nH+]1 ZINC000036028359 523793590 /nfs/dbraw/zinc/79/35/90/523793590.db2.gz KEDDPXYCKRYBSX-LJQANCHMSA-N 2 2 453.656 4.098 50 0 JIAALP COc1ccc(C(OC[C@H](O)C[NH2+]C[C@H](c2ccccc2)[NH+](C)C)c2ccc(OC)cc2)cc1 ZINC000022809834 523796387 /nfs/dbraw/zinc/79/63/87/523796387.db2.gz ZHDZLZLWKOLUAA-SHQCIBLASA-N 2 2 464.606 4.063 50 0 JIAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCC4CC[NH+](Cc5ccccc5F)CC4)CC3)[nH+]c2c1 ZINC000033070924 526252440 /nfs/dbraw/zinc/25/24/40/526252440.db2.gz ACIWDHVYVHNWMH-UHFFFAOYSA-N 2 2 463.601 4.255 50 0 JIAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1ccc2c(c1)NC(=O)c1ccccc1S2 ZINC000020385085 527659879 /nfs/dbraw/zinc/65/98/79/527659879.db2.gz SAVFOJHPVRSLGC-UHFFFAOYSA-N 2 2 478.662 4.474 50 0 JIAALP O=C(C[NH+]1CCCCC1)Nc1ccc(Oc2ccc(NC(=O)C[NH+]3CCCCC3)cc2)cc1 ZINC000009090501 554891506 /nfs/dbraw/zinc/89/15/06/554891506.db2.gz JUZPOFMWKDZONZ-UHFFFAOYSA-N 2 2 450.583 4.328 50 0 JIAALP COc1ccc(Br)cc1CN1CC[NH+](C2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000019889506 555529144 /nfs/dbraw/zinc/52/91/44/555529144.db2.gz OSCKNXLWMRDEED-UHFFFAOYSA-N 2 2 458.444 4.240 50 0 JIAALP CC[C@H]1CCCC[N@@H+]1CCCNC(=S)Nc1ccc2[nH+]c(N3CCOCC3)cc(C)c2c1 ZINC000020183194 555690193 /nfs/dbraw/zinc/69/01/93/555690193.db2.gz FFVFRWRFWQISLF-NRFANRHFSA-N 2 2 455.672 4.321 50 0 JIAALP CC[C@H]1CCCC[N@H+]1CCCNC(=S)Nc1ccc2[nH+]c(N3CCOCC3)cc(C)c2c1 ZINC000020183194 555690195 /nfs/dbraw/zinc/69/01/95/555690195.db2.gz FFVFRWRFWQISLF-NRFANRHFSA-N 2 2 455.672 4.321 50 0 JIAALP OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cc(F)cc(F)c2)CCO3)CC1 ZINC000011788599 555822943 /nfs/dbraw/zinc/82/29/43/555822943.db2.gz PLKOUAITWSFMCK-UHFFFAOYSA-N 2 2 465.544 4.238 50 0 JIAALP OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cc(F)cc(F)c2)CCO3)CC1 ZINC000011788599 555822945 /nfs/dbraw/zinc/82/29/45/555822945.db2.gz PLKOUAITWSFMCK-UHFFFAOYSA-N 2 2 465.544 4.238 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788839 555823316 /nfs/dbraw/zinc/82/33/16/555823316.db2.gz LMCZGPBEAIQAEM-QHCPKHFHSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788839 555823322 /nfs/dbraw/zinc/82/33/22/555823322.db2.gz LMCZGPBEAIQAEM-QHCPKHFHSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788839 555823324 /nfs/dbraw/zinc/82/33/24/555823324.db2.gz LMCZGPBEAIQAEM-QHCPKHFHSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788839 555823329 /nfs/dbraw/zinc/82/33/29/555823329.db2.gz LMCZGPBEAIQAEM-QHCPKHFHSA-N 2 2 495.664 4.179 50 0 JIAALP Cc1c2cc(C)ccc2oc1-c1nnc(C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)o1 ZINC000035426606 569693843 /nfs/dbraw/zinc/69/38/43/569693843.db2.gz CBBZVPXYZPHUNV-UHFFFAOYSA-N 2 2 465.598 4.170 50 0 JIAALP O=C(NCC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)[C@@H](c1cccnc1)[NH+]1CCCC1 ZINC000039356680 569809472 /nfs/dbraw/zinc/80/94/72/569809472.db2.gz MTPQKHXSWZFGIZ-KAYWLYCHSA-N 2 2 474.580 4.110 50 0 JIAALP O=C(NCC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)[C@@H](c1cccnc1)[NH+]1CCCC1 ZINC000039356680 569809473 /nfs/dbraw/zinc/80/94/73/569809473.db2.gz MTPQKHXSWZFGIZ-KAYWLYCHSA-N 2 2 474.580 4.110 50 0 JIAALP FC(F)(F)c1cccc(N2CC[NH+](C3CC[NH+](C[C@@H]4COc5ccccc5O4)CC3)CC2)c1 ZINC000252495200 570082090 /nfs/dbraw/zinc/08/20/90/570082090.db2.gz ONFGVUVTQXNLMD-JOCHJYFZSA-N 2 2 461.528 4.132 50 0 JIAALP Cc1cccc(-n2ncc(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)c2-n2cccc2)c1 ZINC000020980159 195258837 /nfs/dbraw/zinc/25/88/37/195258837.db2.gz ABPPCAWSKNJSPV-UHFFFAOYSA-N 2 2 474.653 4.042 50 0 JIAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036256835 524103771 /nfs/dbraw/zinc/10/37/71/524103771.db2.gz OVAKCEBGXRURCR-PXDATVDWSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036256835 524103783 /nfs/dbraw/zinc/10/37/83/524103783.db2.gz OVAKCEBGXRURCR-PXDATVDWSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@H](CCNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1)[NH+]1CCCC1 ZINC000065002563 524191715 /nfs/dbraw/zinc/19/17/15/524191715.db2.gz WDRNEMOIFDUYCQ-JOCHJYFZSA-N 2 2 457.622 4.166 50 0 JIAALP c1cc(C[NH+]2CCN(c3ccccc3)CC2)n(-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)c1 ZINC000008597325 526424844 /nfs/dbraw/zinc/42/48/44/526424844.db2.gz ZBSJUTJVNDVAFJ-UHFFFAOYSA-N 2 2 491.709 4.106 50 0 JIAALP CCOc1ccccc1C[N@@H+]1CC[C@@H]([NH+]2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)OC)C1 ZINC000011912633 555861676 /nfs/dbraw/zinc/86/16/76/555861676.db2.gz LEXFFKMRKXLUMP-WIOPSUGQSA-N 2 2 483.628 4.190 50 0 JIAALP CCOc1ccccc1C[N@H+]1CC[C@@H]([NH+]2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)OC)C1 ZINC000011912633 555861680 /nfs/dbraw/zinc/86/16/80/555861680.db2.gz LEXFFKMRKXLUMP-WIOPSUGQSA-N 2 2 483.628 4.190 50 0 JIAALP CCOc1ccc(C[N@@H+]2CC[C@@H]([NH+]3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)cc1 ZINC000011913313 555863039 /nfs/dbraw/zinc/86/30/39/555863039.db2.gz QNWKUSBOHJKMIR-AZGAKELHSA-N 2 2 495.664 4.060 50 0 JIAALP CCOc1ccc(C[N@H+]2CC[C@@H]([NH+]3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)cc1 ZINC000011913313 555863046 /nfs/dbraw/zinc/86/30/46/555863046.db2.gz QNWKUSBOHJKMIR-AZGAKELHSA-N 2 2 495.664 4.060 50 0 JIAALP Cc1oc(-c2ccc(C(=O)NCCC[NH+]3CCCC3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785928 556005614 /nfs/dbraw/zinc/00/56/14/556005614.db2.gz KTGQUDNTJRFTGR-UHFFFAOYSA-N 2 2 487.648 4.188 50 0 JIAALP CC[NH+]1CCN(c2c(C[N@H+](Cc3cccnc3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836390 569665334 /nfs/dbraw/zinc/66/53/34/569665334.db2.gz FHHQYSIERVQDRU-UHFFFAOYSA-N 2 2 450.606 4.267 50 0 JIAALP CC[NH+]1CCN(c2c(C[N@@H+](Cc3cccnc3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836390 569665335 /nfs/dbraw/zinc/66/53/35/569665335.db2.gz FHHQYSIERVQDRU-UHFFFAOYSA-N 2 2 450.606 4.267 50 0 JIAALP CC[NH+](CC)CCCNc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21 ZINC000009968707 195041559 /nfs/dbraw/zinc/04/15/59/195041559.db2.gz ZKVRFCHVMXGNNI-UHFFFAOYSA-N 2 2 456.598 4.322 50 0 JIAALP C[C@@H](CCNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1)[NH+]1CCCC1 ZINC000065002561 524496013 /nfs/dbraw/zinc/49/60/13/524496013.db2.gz WDRNEMOIFDUYCQ-QFIPXVFZSA-N 2 2 457.622 4.166 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788838 555823280 /nfs/dbraw/zinc/82/32/80/555823280.db2.gz LMCZGPBEAIQAEM-HSZRJFAPSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788838 555823285 /nfs/dbraw/zinc/82/32/85/555823285.db2.gz LMCZGPBEAIQAEM-HSZRJFAPSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788838 555823290 /nfs/dbraw/zinc/82/32/90/555823290.db2.gz LMCZGPBEAIQAEM-HSZRJFAPSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788838 555823295 /nfs/dbraw/zinc/82/32/95/555823295.db2.gz LMCZGPBEAIQAEM-HSZRJFAPSA-N 2 2 495.664 4.179 50 0 JIAALP O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1C1CC[NH+](CCc2ccccc2)CC1 ZINC000015007388 555851875 /nfs/dbraw/zinc/85/18/75/555851875.db2.gz OVSLBEODHQGMSA-BVAGGSTKSA-N 2 2 489.689 4.084 50 0 JIAALP O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1C1CC[NH+](CCc2ccccc2)CC1 ZINC000015007388 555851876 /nfs/dbraw/zinc/85/18/76/555851876.db2.gz OVSLBEODHQGMSA-BVAGGSTKSA-N 2 2 489.689 4.084 50 0 JIAALP COc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c(C)c1C ZINC000012001373 555882520 /nfs/dbraw/zinc/88/25/20/555882520.db2.gz MDQRUYHVSNPQML-HSZRJFAPSA-N 2 2 450.627 4.048 50 0 JIAALP COc1ccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c(C)c1C ZINC000012001373 555882523 /nfs/dbraw/zinc/88/25/23/555882523.db2.gz MDQRUYHVSNPQML-HSZRJFAPSA-N 2 2 450.627 4.048 50 0 JIAALP c1ccc(Cn2c(SCC[NH+]3CCOCC3)nnc2C2CC[NH+](C[C@H]3CC=CCC3)CC2)cc1 ZINC000012042819 555895043 /nfs/dbraw/zinc/89/50/43/555895043.db2.gz SZBIKRUZJRBUEW-QHCPKHFHSA-N 2 2 481.710 4.286 50 0 JIAALP CN(Cc1c[nH+]c2ccccn12)C(=O)CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000023128413 556017700 /nfs/dbraw/zinc/01/77/00/556017700.db2.gz LFHXQEWDETTZRT-VWLOTQADSA-N 2 2 458.537 4.458 50 0 JIAALP CN(Cc1c[nH+]c2ccccn12)C(=O)CC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000023128413 556017702 /nfs/dbraw/zinc/01/77/02/556017702.db2.gz LFHXQEWDETTZRT-VWLOTQADSA-N 2 2 458.537 4.458 50 0 JIAALP O=C(Nc1cccc(N2CCC([NH2+]CC[N@@H+]3CC[C@@H](c4ccccc4)C3)CC2)c1)c1cccnc1 ZINC000023359897 556048973 /nfs/dbraw/zinc/04/89/73/556048973.db2.gz MKRPCQBZRKTOBP-RUZDIDTESA-N 2 2 469.633 4.382 50 0 JIAALP O=C(Nc1cccc(N2CCC([NH2+]CC[N@H+]3CC[C@@H](c4ccccc4)C3)CC2)c1)c1cccnc1 ZINC000023359897 556048975 /nfs/dbraw/zinc/04/89/75/556048975.db2.gz MKRPCQBZRKTOBP-RUZDIDTESA-N 2 2 469.633 4.382 50 0 JIAALP COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1F ZINC000012588466 556085024 /nfs/dbraw/zinc/08/50/24/556085024.db2.gz UDHAHVKQFDZYLB-UHFFFAOYSA-N 2 2 476.596 4.227 50 0 JIAALP COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1F ZINC000012588466 556085028 /nfs/dbraw/zinc/08/50/28/556085028.db2.gz UDHAHVKQFDZYLB-UHFFFAOYSA-N 2 2 476.596 4.227 50 0 JIAALP CC1CC[NH+](Cc2nc3sc4c(c3c(N3CC[NH+](Cc5cccnc5)CC3)n2)CCC4)CC1 ZINC000057318517 569598605 /nfs/dbraw/zinc/59/86/05/569598605.db2.gz QCNFZGJOXKPINW-UHFFFAOYSA-N 2 2 462.667 4.129 50 0 JIAALP CC[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)CC1 ZINC000249702741 570078898 /nfs/dbraw/zinc/07/88/98/570078898.db2.gz ZDHSKEIIBYGTAH-QFIPXVFZSA-N 2 2 480.056 4.114 50 0 JIAALP CC[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)CC1 ZINC000249702741 570078900 /nfs/dbraw/zinc/07/89/00/570078900.db2.gz ZDHSKEIIBYGTAH-QFIPXVFZSA-N 2 2 480.056 4.114 50 0 JIAALP CC[NH+]1CCN(C[C@@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)CC1 ZINC000020828655 195229675 /nfs/dbraw/zinc/22/96/75/195229675.db2.gz TWVJVHCTCLPIGE-YWEHKCAJSA-N 2 2 464.698 4.380 50 0 JIAALP CC[NH+]1CCN(C[C@@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)CC1 ZINC000020828655 195229678 /nfs/dbraw/zinc/22/96/78/195229678.db2.gz TWVJVHCTCLPIGE-YWEHKCAJSA-N 2 2 464.698 4.380 50 0 JIAALP CCC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)[N@H+](Cc3cccc4ccccc43)C2)CC1 ZINC000020995418 195264260 /nfs/dbraw/zinc/26/42/60/195264260.db2.gz MUIIXPRGTANJJN-VPUSJEBWSA-N 2 2 450.671 4.115 50 0 JIAALP CCC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)[N@@H+](Cc3cccc4ccccc43)C2)CC1 ZINC000020995418 195264263 /nfs/dbraw/zinc/26/42/63/195264263.db2.gz MUIIXPRGTANJJN-VPUSJEBWSA-N 2 2 450.671 4.115 50 0 JIAALP COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NC2CC[NH+](C3CC[NH+](C)CC3)CC2)cc1 ZINC000058104776 195364911 /nfs/dbraw/zinc/36/49/11/195364911.db2.gz FUPJPLNGHIBSQL-UHFFFAOYSA-N 2 2 474.649 4.451 50 0 JIAALP COc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000033298643 524126980 /nfs/dbraw/zinc/12/69/80/524126980.db2.gz KFXPLDTYGBDULP-UHFFFAOYSA-N 2 2 473.602 4.081 50 0 JIAALP O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000033071028 527609015 /nfs/dbraw/zinc/60/90/15/527609015.db2.gz NLUHFHMVVGGMFI-UHFFFAOYSA-N 2 2 466.029 4.461 50 0 JIAALP COc1ccc(C(OC[C@@H](O)C[NH2+]C[C@H](c2ccccc2)[NH+](C)C)c2ccc(OC)cc2)cc1 ZINC000022927412 555978528 /nfs/dbraw/zinc/97/85/28/555978528.db2.gz ZHDZLZLWKOLUAA-RPLLCQBOSA-N 2 2 464.606 4.063 50 0 JIAALP C[C@H](c1cccc(NC(=O)c2ccccc2)c1)[N@H+](C)CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000024572576 556136209 /nfs/dbraw/zinc/13/62/09/556136209.db2.gz WEUFBHXRGRYLGP-JOCHJYFZSA-N 2 2 486.616 4.403 50 0 JIAALP C[C@H](c1cccc(NC(=O)c2ccccc2)c1)[N@@H+](C)CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000024572576 556136212 /nfs/dbraw/zinc/13/62/12/556136212.db2.gz WEUFBHXRGRYLGP-JOCHJYFZSA-N 2 2 486.616 4.403 50 0 JIAALP Cc1sc2nc(C[NH+]3CCCC3)nc(N3CC[NH+](CC(=O)Nc4c(C)cccc4C)CC3)c2c1C ZINC000008735153 569601855 /nfs/dbraw/zinc/60/18/55/569601855.db2.gz OFAMTNKKKKNQOD-UHFFFAOYSA-N 2 2 492.693 4.281 50 0 JIAALP CCC[C@@H](O)C[N@H+](C)Cc1nn(-c2ccc(C)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2 ZINC000035927992 569730658 /nfs/dbraw/zinc/73/06/58/569730658.db2.gz AJIWYQVAWAHOGM-XMMPIXPASA-N 2 2 450.602 4.471 50 0 JIAALP CCC[C@@H](O)C[N@@H+](C)Cc1nn(-c2ccc(C)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2 ZINC000035927992 569730660 /nfs/dbraw/zinc/73/06/60/569730660.db2.gz AJIWYQVAWAHOGM-XMMPIXPASA-N 2 2 450.602 4.471 50 0 JIAALP CCC[C@@H](O)C[NH+](C)Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000035927992 569730662 /nfs/dbraw/zinc/73/06/62/569730662.db2.gz AJIWYQVAWAHOGM-XMMPIXPASA-N 2 2 450.602 4.471 50 0 JIAALP CCC[C@@H](O)C[NH+](C)Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000035927992 569730663 /nfs/dbraw/zinc/73/06/63/569730663.db2.gz AJIWYQVAWAHOGM-XMMPIXPASA-N 2 2 450.602 4.471 50 0 JIAALP C[C@@H]([NH2+]Cc1ccccc1C[NH+]1CCOCC1)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000012904890 195179051 /nfs/dbraw/zinc/17/90/51/195179051.db2.gz WCURZDAZZZFNNG-MRXNPFEDSA-N 2 2 466.632 4.396 50 0 JIAALP Cc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000033298594 524649956 /nfs/dbraw/zinc/64/99/56/524649956.db2.gz BQAOINQMCIKQGZ-UHFFFAOYSA-N 2 2 457.603 4.381 50 0 JIAALP O[C@H](C[NH+]1CCC(Cc2ccccc2)CC1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020177295 555682856 /nfs/dbraw/zinc/68/28/56/555682856.db2.gz YHKPPRDMEUBZLB-RUZDIDTESA-N 2 2 461.572 4.143 50 0 JIAALP CCOc1ccccc1C[N@@H+]1CC[C@@H]([NH+]2CCN(c3ccccc3OC)CC2)[C@@H](CCC(=O)OC)C1 ZINC000011784090 555815581 /nfs/dbraw/zinc/81/55/81/555815581.db2.gz VILOFMZVJFNVRZ-UKILVPOCSA-N 2 2 495.664 4.060 50 0 JIAALP CCOc1ccccc1C[N@H+]1CC[C@@H]([NH+]2CCN(c3ccccc3OC)CC2)[C@@H](CCC(=O)OC)C1 ZINC000011784090 555815584 /nfs/dbraw/zinc/81/55/84/555815584.db2.gz VILOFMZVJFNVRZ-UKILVPOCSA-N 2 2 495.664 4.060 50 0 JIAALP COc1ccccc1[C@H]1C[N@H+](CC(=O)N(C)C[C@@H]2CC[NH+](CC(C)C)C2)Cc2ccccc2O1 ZINC000011841392 555833909 /nfs/dbraw/zinc/83/39/09/555833909.db2.gz KTMOLJJWWDOPEM-WXVAWEFUSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@H]1C[N@@H+](CC(=O)N(C)C[C@@H]2CC[NH+](CC(C)C)C2)Cc2ccccc2O1 ZINC000011841392 555833912 /nfs/dbraw/zinc/83/39/12/555833912.db2.gz KTMOLJJWWDOPEM-WXVAWEFUSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@H]1C[NH+](CC(=O)N(C)C[C@@H]2CC[N@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000011841392 555833916 /nfs/dbraw/zinc/83/39/16/555833916.db2.gz KTMOLJJWWDOPEM-WXVAWEFUSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@H]1C[NH+](CC(=O)N(C)C[C@@H]2CC[N@@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000011841392 555833918 /nfs/dbraw/zinc/83/39/18/555833918.db2.gz KTMOLJJWWDOPEM-WXVAWEFUSA-N 2 2 465.638 4.067 50 0 JIAALP COc1cc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)ccc1F ZINC000012022353 555885703 /nfs/dbraw/zinc/88/57/03/555885703.db2.gz SSHZETHCDJVTNX-UHFFFAOYSA-N 2 2 477.580 4.108 50 0 JIAALP COc1cc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)ccc1F ZINC000012022353 555885705 /nfs/dbraw/zinc/88/57/05/555885705.db2.gz SSHZETHCDJVTNX-UHFFFAOYSA-N 2 2 477.580 4.108 50 0 JIAALP CN(Cc1c[nH+]c2ccccn12)C(=O)CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000023128414 556017604 /nfs/dbraw/zinc/01/76/04/556017604.db2.gz LFHXQEWDETTZRT-RUZDIDTESA-N 2 2 458.537 4.458 50 0 JIAALP CN(Cc1c[nH+]c2ccccn12)C(=O)CC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000023128414 556017608 /nfs/dbraw/zinc/01/76/08/556017608.db2.gz LFHXQEWDETTZRT-RUZDIDTESA-N 2 2 458.537 4.458 50 0 JIAALP O=C(NCC[NH+]1CCOCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000065314983 569672695 /nfs/dbraw/zinc/67/26/95/569672695.db2.gz ILNICGDFVJOQHT-UHFFFAOYSA-N 2 2 495.067 4.003 50 0 JIAALP O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c(O)c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000101373659 569795119 /nfs/dbraw/zinc/79/51/19/569795119.db2.gz NGTFGSHEKFBEEL-UHFFFAOYSA-N 2 2 473.617 4.122 50 0 JIAALP O=C(CCCC[NH+]1CCN(C(=O)c2ccccc2)CC1)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000039929886 569812332 /nfs/dbraw/zinc/81/23/32/569812332.db2.gz OEGVMVCGKMSDHI-UHFFFAOYSA-N 2 2 460.622 4.016 50 0 JIAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000245328720 570066016 /nfs/dbraw/zinc/06/60/16/570066016.db2.gz OVAKCEBGXRURCR-BWKNWUBXSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000245328720 570066017 /nfs/dbraw/zinc/06/60/17/570066017.db2.gz OVAKCEBGXRURCR-BWKNWUBXSA-N 2 2 489.104 4.037 50 0 JIAALP CC[NH+](CC)CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2C)CC1 ZINC000021160118 195287109 /nfs/dbraw/zinc/28/71/09/195287109.db2.gz OLKPVDUGWANAKO-UHFFFAOYSA-N 2 2 461.654 4.458 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2cc(OC)cc(OC)c2)CCO3)C1 ZINC000014972190 520540206 /nfs/dbraw/zinc/54/02/06/520540206.db2.gz PVMLHYFYFRESRY-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2cc(OC)cc(OC)c2)CCO3)C1 ZINC000014972190 520540212 /nfs/dbraw/zinc/54/02/12/520540212.db2.gz PVMLHYFYFRESRY-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cc(OC)cc(OC)c2)CCO3)C1 ZINC000014972190 520540216 /nfs/dbraw/zinc/54/02/16/520540216.db2.gz PVMLHYFYFRESRY-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cc(OC)cc(OC)c2)CCO3)C1 ZINC000014972190 520540223 /nfs/dbraw/zinc/54/02/23/520540223.db2.gz PVMLHYFYFRESRY-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP CCc1cc(N2CCCC[C@@H]2C)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)[nH+]1 ZINC000036028358 523792552 /nfs/dbraw/zinc/79/25/52/523792552.db2.gz KEDDPXYCKRYBSX-IBGZPJMESA-N 2 2 453.656 4.098 50 0 JIAALP O=C(c1ccncc1)N1CC[NH+](CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000014977795 526851442 /nfs/dbraw/zinc/85/14/42/526851442.db2.gz RWPWLBOYVVPLLE-UHFFFAOYSA-N 2 2 498.671 4.373 50 0 JIAALP Cc1cc(I)c2c(c1)C(=O)C(C[NH+]1CCCCC1)(C[NH+]1CCCCC1)CO2 ZINC000002300466 554139404 /nfs/dbraw/zinc/13/94/04/554139404.db2.gz QOMGYFVUSOOMAM-UHFFFAOYSA-N 2 2 482.406 4.133 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c(F)c2)CCO3)C1 ZINC000011869232 555845594 /nfs/dbraw/zinc/84/55/94/555845594.db2.gz HNGBILXUVZIONN-HSZRJFAPSA-N 2 2 483.628 4.309 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c(F)c2)CCO3)C1 ZINC000011869232 555845598 /nfs/dbraw/zinc/84/55/98/555845598.db2.gz HNGBILXUVZIONN-HSZRJFAPSA-N 2 2 483.628 4.309 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(OC)c(F)c2)CCO3)C1 ZINC000011869232 555845600 /nfs/dbraw/zinc/84/56/00/555845600.db2.gz HNGBILXUVZIONN-HSZRJFAPSA-N 2 2 483.628 4.309 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(OC)c(F)c2)CCO3)C1 ZINC000011869232 555845603 /nfs/dbraw/zinc/84/56/03/555845603.db2.gz HNGBILXUVZIONN-HSZRJFAPSA-N 2 2 483.628 4.309 50 0 JIAALP CCOC(=O)[C@@]1(CCOc2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000055245479 569591356 /nfs/dbraw/zinc/59/13/56/569591356.db2.gz JLHWBEQCWOQDPW-HHHXNRCGSA-N 2 2 451.611 4.160 50 0 JIAALP CCOC(=O)[C@@]1(CCOc2ccccc2)CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000055245479 569591357 /nfs/dbraw/zinc/59/13/57/569591357.db2.gz JLHWBEQCWOQDPW-HHHXNRCGSA-N 2 2 451.611 4.160 50 0 JIAALP CCCNc1cc(N2CCC[C@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)nc[nH+]1 ZINC000065242384 569669971 /nfs/dbraw/zinc/66/99/71/569669971.db2.gz RGESJSCDJGSZEB-HSZRJFAPSA-N 2 2 464.658 4.076 50 0 JIAALP CCCNc1cc(N2CCC[C@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)[nH+]cn1 ZINC000065242384 569669972 /nfs/dbraw/zinc/66/99/72/569669972.db2.gz RGESJSCDJGSZEB-HSZRJFAPSA-N 2 2 464.658 4.076 50 0 JIAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)COc3ccccc3C)CC2)c1Cc1ccc(C)cc1 ZINC000036340631 569763977 /nfs/dbraw/zinc/76/39/77/569763977.db2.gz IJDNKWNNRXBTSG-VWLOTQADSA-N 2 2 474.649 4.117 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccccc2OC)CCO3)C1 ZINC000014990329 520540852 /nfs/dbraw/zinc/54/08/52/520540852.db2.gz YJVMMTZUEBREPZ-DEOSSOPVSA-N 2 2 465.638 4.170 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccccc2OC)CCO3)C1 ZINC000014990329 520540858 /nfs/dbraw/zinc/54/08/58/520540858.db2.gz YJVMMTZUEBREPZ-DEOSSOPVSA-N 2 2 465.638 4.170 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccccc2OC)CCO3)C1 ZINC000014990329 520540865 /nfs/dbraw/zinc/54/08/65/520540865.db2.gz YJVMMTZUEBREPZ-DEOSSOPVSA-N 2 2 465.638 4.170 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccccc2OC)CCO3)C1 ZINC000014990329 520540872 /nfs/dbraw/zinc/54/08/72/520540872.db2.gz YJVMMTZUEBREPZ-DEOSSOPVSA-N 2 2 465.638 4.170 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)c(C)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014880987 523121204 /nfs/dbraw/zinc/12/12/04/523121204.db2.gz LYAZIDSWSWNZHT-UKILVPOCSA-N 2 2 483.628 4.109 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(OC)c(C)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014880987 523121208 /nfs/dbraw/zinc/12/12/08/523121208.db2.gz LYAZIDSWSWNZHT-UKILVPOCSA-N 2 2 483.628 4.109 50 0 JIAALP O=C(NCCC[NH+]1CCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002508 527664536 /nfs/dbraw/zinc/66/45/36/527664536.db2.gz IFOWXAAYDPHEGF-UHFFFAOYSA-N 2 2 457.622 4.167 50 0 JIAALP c1cc(C[NH2+]CCC[NH+]2CCCCCC2)n(-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)s2)c1 ZINC000009265753 555041703 /nfs/dbraw/zinc/04/17/03/555041703.db2.gz UWUMGSWVRIIEDW-UHFFFAOYSA-N 3 2 493.725 4.007 50 0 JIAALP OC[C@@H]1CCCC[N@@H+]1Cc1ccc2c(c1)C[NH+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000011881811 555850297 /nfs/dbraw/zinc/85/02/97/555850297.db2.gz WEJNKRFBAPXTHA-DEOSSOPVSA-N 2 2 467.013 4.267 50 0 JIAALP OC[C@@H]1CCCC[N@H+]1Cc1ccc2c(c1)C[NH+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000011881811 555850300 /nfs/dbraw/zinc/85/03/00/555850300.db2.gz WEJNKRFBAPXTHA-DEOSSOPVSA-N 2 2 467.013 4.267 50 0 JIAALP OC[C@@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@@H+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000011881811 555850303 /nfs/dbraw/zinc/85/03/03/555850303.db2.gz WEJNKRFBAPXTHA-DEOSSOPVSA-N 2 2 467.013 4.267 50 0 JIAALP OC[C@@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@H+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000011881811 555850306 /nfs/dbraw/zinc/85/03/06/555850306.db2.gz WEJNKRFBAPXTHA-DEOSSOPVSA-N 2 2 467.013 4.267 50 0 JIAALP Cc1c(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)cnn1C ZINC000055154581 569591105 /nfs/dbraw/zinc/59/11/05/569591105.db2.gz CBSJZOPPWSHZKG-UHFFFAOYSA-N 2 2 460.622 4.304 50 0 JIAALP Cc1c(C[N@H+]2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)cnn1C ZINC000055154581 569591106 /nfs/dbraw/zinc/59/11/06/569591106.db2.gz CBSJZOPPWSHZKG-UHFFFAOYSA-N 2 2 460.622 4.304 50 0 JIAALP CC[N@H+](Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)Cc1ccc(OC)cc1 ZINC000034836518 569665776 /nfs/dbraw/zinc/66/57/76/569665776.db2.gz FWLOFMNDQNJDLJ-UHFFFAOYSA-N 2 2 465.617 4.492 50 0 JIAALP CC[N@@H+](Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)Cc1ccc(OC)cc1 ZINC000034836518 569665777 /nfs/dbraw/zinc/66/57/77/569665777.db2.gz FWLOFMNDQNJDLJ-UHFFFAOYSA-N 2 2 465.617 4.492 50 0 JIAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc2c(c1)OCO2)C1CC1 ZINC000034836965 569666381 /nfs/dbraw/zinc/66/63/81/569666381.db2.gz AIUGEUKTYZHBCJ-UHFFFAOYSA-N 2 2 487.648 4.470 50 0 JIAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc2c(c1)OCO2)C1CC1 ZINC000034836965 569666383 /nfs/dbraw/zinc/66/63/83/569666383.db2.gz AIUGEUKTYZHBCJ-UHFFFAOYSA-N 2 2 487.648 4.470 50 0 JIAALP O=C(NCC[NH+]1CCCCC1)C1CCN(c2[nH+]c3ccccc3n2CC2CCCCC2)CC1 ZINC000034906516 569670923 /nfs/dbraw/zinc/67/09/23/569670923.db2.gz RPWDSHGMBWVVLT-UHFFFAOYSA-N 2 2 451.659 4.435 50 0 JIAALP Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)cn2)cc1 ZINC000035403829 569691401 /nfs/dbraw/zinc/69/14/01/569691401.db2.gz BTSGIVVDPWLVPY-UHFFFAOYSA-N 2 2 469.633 4.051 50 0 JIAALP Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)cn2)cc1 ZINC000035403829 569691402 /nfs/dbraw/zinc/69/14/02/569691402.db2.gz BTSGIVVDPWLVPY-UHFFFAOYSA-N 2 2 469.633 4.051 50 0 JIAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1Cc1c(F)cccc1Cl ZINC000036340857 569763980 /nfs/dbraw/zinc/76/39/80/569763980.db2.gz GSHKNAWEKWXRGS-NRFANRHFSA-N 2 2 483.031 4.456 50 0 JIAALP CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCC[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100824191 569771710 /nfs/dbraw/zinc/77/17/10/569771710.db2.gz YJJZISSFKQBPLI-AREMUKBSSA-N 2 2 463.622 4.042 50 0 JIAALP CC[NH+]1CCN(C[C@@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)CC1 ZINC000245242267 570058779 /nfs/dbraw/zinc/05/87/79/570058779.db2.gz TWVJVHCTCLPIGE-UFHPHHKVSA-N 2 2 464.698 4.380 50 0 JIAALP CC[NH+]1CCN(C[C@@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)CC1 ZINC000245242267 570058780 /nfs/dbraw/zinc/05/87/80/570058780.db2.gz TWVJVHCTCLPIGE-UFHPHHKVSA-N 2 2 464.698 4.380 50 0 JIAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000245327009 570065152 /nfs/dbraw/zinc/06/51/52/570065152.db2.gz HUROHIKGGOTJAX-BWKNWUBXSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000245327009 570065153 /nfs/dbraw/zinc/06/51/53/570065153.db2.gz HUROHIKGGOTJAX-BWKNWUBXSA-N 2 2 489.104 4.037 50 0 JIAALP CCC(=O)N1CC[NH+](CCOc2ccc(C[N@H+](C)Cc3cc4ccccc4s3)cc2)CC1 ZINC000014979844 521122673 /nfs/dbraw/zinc/12/26/73/521122673.db2.gz LKOREGAWSAXYMX-UHFFFAOYSA-N 2 2 451.636 4.466 50 0 JIAALP CCC(=O)N1CC[NH+](CCOc2ccc(C[N@@H+](C)Cc3cc4ccccc4s3)cc2)CC1 ZINC000014979844 521122681 /nfs/dbraw/zinc/12/26/81/521122681.db2.gz LKOREGAWSAXYMX-UHFFFAOYSA-N 2 2 451.636 4.466 50 0 JIAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[NH+]4CCN(c5cccc(Cl)c5)CC4)CC3)[nH+]c2c1 ZINC000033070798 526251960 /nfs/dbraw/zinc/25/19/60/526251960.db2.gz AXLAOUCQNMZYFO-UHFFFAOYSA-N 2 2 495.071 4.070 50 0 JIAALP OC[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)C[NH+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000011881812 555850240 /nfs/dbraw/zinc/85/02/40/555850240.db2.gz WEJNKRFBAPXTHA-XMMPIXPASA-N 2 2 467.013 4.267 50 0 JIAALP OC[C@H]1CCCC[N@H+]1Cc1ccc2c(c1)C[NH+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000011881812 555850243 /nfs/dbraw/zinc/85/02/43/555850243.db2.gz WEJNKRFBAPXTHA-XMMPIXPASA-N 2 2 467.013 4.267 50 0 JIAALP OC[C@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@@H+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000011881812 555850247 /nfs/dbraw/zinc/85/02/47/555850247.db2.gz WEJNKRFBAPXTHA-XMMPIXPASA-N 2 2 467.013 4.267 50 0 JIAALP OC[C@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@H+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000011881812 555850251 /nfs/dbraw/zinc/85/02/51/555850251.db2.gz WEJNKRFBAPXTHA-XMMPIXPASA-N 2 2 467.013 4.267 50 0 JIAALP CC[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccccc1OC ZINC000034836487 569665523 /nfs/dbraw/zinc/66/55/23/569665523.db2.gz VIEAGNVQDZZIEP-UHFFFAOYSA-N 2 2 451.590 4.102 50 0 JIAALP CC[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccccc1OC ZINC000034836487 569665524 /nfs/dbraw/zinc/66/55/24/569665524.db2.gz VIEAGNVQDZZIEP-UHFFFAOYSA-N 2 2 451.590 4.102 50 0 JIAALP O=C(NCC[NH+]1CCOCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000065314979 569672704 /nfs/dbraw/zinc/67/27/04/569672704.db2.gz XKDRUYGKSDSDCK-UHFFFAOYSA-N 2 2 495.067 4.003 50 0 JIAALP Cc1nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000036340212 569763823 /nfs/dbraw/zinc/76/38/23/569763823.db2.gz OXCDQZMECXNRDP-HSZRJFAPSA-N 2 2 451.014 4.063 50 0 JIAALP COc1cc(OC)c(NC(=O)C[NH+]2CCC(Cn3c(C)[nH+]c4ccccc43)CC2)cc1Cl ZINC000038535716 569802448 /nfs/dbraw/zinc/80/24/48/569802448.db2.gz WMZXOKIQROGRSF-UHFFFAOYSA-N 2 2 456.974 4.366 50 0 JIAALP Cc1cc(N(C)Cc2ccccc2)nc(SCc2cccc(C(=O)N3CC[NH+](C)CC3)c2)[nH+]1 ZINC000036038735 525028818 /nfs/dbraw/zinc/02/88/18/525028818.db2.gz QEVOEUOWWZOCCG-UHFFFAOYSA-N 2 2 461.635 4.101 50 0 JIAALP Cc1ccc2[nH]c(N3CCC[C@H](C(=O)NCCC[NH+]4CCN(c5cc(C)ccc5C)CC4)C3)[nH+]c2c1 ZINC000033072217 526251799 /nfs/dbraw/zinc/25/17/99/526251799.db2.gz UOSMIPKPVQZDKF-DEOSSOPVSA-N 2 2 488.680 4.033 50 0 JIAALP Fc1ccc(C[NH+]2CCC(c3nnc(SCC[NH+]4CCOCC4)n3Cc3ccccc3)CC2)cc1 ZINC000014981527 526331408 /nfs/dbraw/zinc/33/14/08/526331408.db2.gz GPNXOUQJRIRISX-UHFFFAOYSA-N 2 2 495.668 4.269 50 0 JIAALP c1ccc(Cn2c(CNc3[nH+]c4ccccc4n3CC[NH+]3CCOCC3)nc3ccccc32)cc1 ZINC000000707705 553764569 /nfs/dbraw/zinc/76/45/69/553764569.db2.gz RASVISOXUJEIQO-UHFFFAOYSA-N 2 2 466.589 4.379 50 0 JIAALP O[C@@H](C[NH+]1CCC(Cc2ccccc2)CC1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020177292 555682769 /nfs/dbraw/zinc/68/27/69/555682769.db2.gz YHKPPRDMEUBZLB-VWLOTQADSA-N 2 2 461.572 4.143 50 0 JIAALP O=C(Cc1ccc(N2CCC([NH2+][C@H](CCn3cc[nH+]c3)c3ccccc3)CC2)cc1)N1CCCC1 ZINC000012151524 555924134 /nfs/dbraw/zinc/92/41/34/555924134.db2.gz WNCGVHBMRKKRHC-MUUNZHRXSA-N 2 2 471.649 4.438 50 0 JIAALP C[C@@H](NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000023934883 556101488 /nfs/dbraw/zinc/10/14/88/556101488.db2.gz DDEVCDRFHOKTFL-FQRUVTKNSA-N 2 2 478.662 4.054 50 0 JIAALP Cc1ccsc1C[N@@H+]1CCc2nc(N3CC[NH+](C)CC3)nc(Oc3ccc(F)cc3)c2C1 ZINC000095547272 569727357 /nfs/dbraw/zinc/72/73/57/569727357.db2.gz KISXVCXDIKOHOQ-UHFFFAOYSA-N 2 2 453.587 4.088 50 0 JIAALP Cc1ccsc1C[N@H+]1CCc2nc(N3CC[NH+](C)CC3)nc(Oc3ccc(F)cc3)c2C1 ZINC000095547272 569727358 /nfs/dbraw/zinc/72/73/58/569727358.db2.gz KISXVCXDIKOHOQ-UHFFFAOYSA-N 2 2 453.587 4.088 50 0 JIAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036257015 569758844 /nfs/dbraw/zinc/75/88/44/569758844.db2.gz HUROHIKGGOTJAX-SQJMNOBHSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036257015 569758845 /nfs/dbraw/zinc/75/88/45/569758845.db2.gz HUROHIKGGOTJAX-SQJMNOBHSA-N 2 2 489.104 4.037 50 0 JIAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000036340739 569764017 /nfs/dbraw/zinc/76/40/17/569764017.db2.gz KDNDUTIFSODCDJ-DEOSSOPVSA-N 2 2 465.041 4.317 50 0 JIAALP CCOc1ccc(C[N@H+](Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@@H](C)c2ccccc2)cc1 ZINC000040401023 569827635 /nfs/dbraw/zinc/82/76/35/569827635.db2.gz GAYCZQRULIVXJD-FQEVSTJZSA-N 2 2 450.583 4.128 50 0 JIAALP CCOc1ccc(C[N@@H+](Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@@H](C)c2ccccc2)cc1 ZINC000040401023 569827637 /nfs/dbraw/zinc/82/76/37/569827637.db2.gz GAYCZQRULIVXJD-FQEVSTJZSA-N 2 2 450.583 4.128 50 0 JIAALP CC(C)n1c(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC2)nc2ccccc21 ZINC000247983587 570072041 /nfs/dbraw/zinc/07/20/41/570072041.db2.gz IAALEMVQTUFARF-UHFFFAOYSA-N 2 2 459.638 4.174 50 0 JIAALP CC[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)CC1 ZINC000249702720 570078978 /nfs/dbraw/zinc/07/89/78/570078978.db2.gz ZDHSKEIIBYGTAH-JOCHJYFZSA-N 2 2 480.056 4.114 50 0 JIAALP CC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)CC1 ZINC000249702720 570078979 /nfs/dbraw/zinc/07/89/79/570078979.db2.gz ZDHSKEIIBYGTAH-JOCHJYFZSA-N 2 2 480.056 4.114 50 0 JIAALP FC(F)(F)c1cccc(N2CC[NH+](C3CC[NH+](C[C@H]4COc5ccccc5O4)CC3)CC2)c1 ZINC000252495201 570082098 /nfs/dbraw/zinc/08/20/98/570082098.db2.gz ONFGVUVTQXNLMD-QFIPXVFZSA-N 2 2 461.528 4.132 50 0 JIAALP CC(C)Oc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000020784624 195225329 /nfs/dbraw/zinc/22/53/29/195225329.db2.gz UGJVOZVTYCGGEA-QHCPKHFHSA-N 2 2 450.627 4.210 50 0 JIAALP CC(C)Oc1ccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000020784624 195225332 /nfs/dbraw/zinc/22/53/32/195225332.db2.gz UGJVOZVTYCGGEA-QHCPKHFHSA-N 2 2 450.627 4.210 50 0 JIAALP CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000014879533 519715552 /nfs/dbraw/zinc/71/55/52/519715552.db2.gz AARPSETVBMTSJC-KXTHUWMESA-N 2 2 486.660 4.105 50 0 JIAALP CN(C)c1[nH+]c2cc3c(cc2cc1CN(CC[NH+](C)C)C(=O)C1(c2ccc(Cl)cc2)CC1)OCO3 ZINC000014983749 521749318 /nfs/dbraw/zinc/74/93/18/521749318.db2.gz WVVZFUQIPYMCKZ-UHFFFAOYSA-N 2 2 495.023 4.305 50 0 JIAALP Cc1ccccc1C[NH+]1CCC(c2nnc(SCC[NH+]3CCOCC3)n2Cc2ccccc2)CC1 ZINC000020294312 555762942 /nfs/dbraw/zinc/76/29/42/555762942.db2.gz FZLGZHTWFZHQDU-UHFFFAOYSA-N 2 2 491.705 4.439 50 0 JIAALP Cc1ccccc1[C@H]1CC[N@H+](CC[NH2+]C2CCN(c3ccc(NC(=O)c4cnccn4)cc3)CC2)C1 ZINC000022917674 555971512 /nfs/dbraw/zinc/97/15/12/555971512.db2.gz NBGZMUVGLGNZSS-QHCPKHFHSA-N 2 2 484.648 4.085 50 0 JIAALP Cc1ccccc1[C@H]1CC[N@@H+](CC[NH2+]C2CCN(c3ccc(NC(=O)c4cnccn4)cc3)CC2)C1 ZINC000022917674 555971515 /nfs/dbraw/zinc/97/15/15/555971515.db2.gz NBGZMUVGLGNZSS-QHCPKHFHSA-N 2 2 484.648 4.085 50 0 JIAALP O=C(C1CC[NH+](Cc2cccc3ccccc32)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015856109 556024236 /nfs/dbraw/zinc/02/42/36/556024236.db2.gz DKNKYFPCNIUIHR-UHFFFAOYSA-N 2 2 471.601 4.125 50 0 JIAALP CCC[NH+]1CCC(N[C@H]2C[C@@H](C(=O)N(CC)CC)[N@H+](Cc3cccc4ccccc43)C2)CC1 ZINC000023363096 556049872 /nfs/dbraw/zinc/04/98/72/556049872.db2.gz MUIIXPRGTANJJN-BDYUSTAISA-N 2 2 450.671 4.115 50 0 JIAALP CCC[NH+]1CCC(N[C@H]2C[C@@H](C(=O)N(CC)CC)[N@@H+](Cc3cccc4ccccc43)C2)CC1 ZINC000023363096 556049875 /nfs/dbraw/zinc/04/98/75/556049875.db2.gz MUIIXPRGTANJJN-BDYUSTAISA-N 2 2 450.671 4.115 50 0 JIAALP CCCNc1cc(N2CCC[C@@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)nc[nH+]1 ZINC000065242385 569669961 /nfs/dbraw/zinc/66/99/61/569669961.db2.gz RGESJSCDJGSZEB-QHCPKHFHSA-N 2 2 464.658 4.076 50 0 JIAALP CCCNc1cc(N2CCC[C@@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)[nH+]cn1 ZINC000065242385 569669962 /nfs/dbraw/zinc/66/99/62/569669962.db2.gz RGESJSCDJGSZEB-QHCPKHFHSA-N 2 2 464.658 4.076 50 0 JIAALP COc1ccccc1[C@H]1C[N@H+](CC(=O)N(C)C[C@H]2CC[NH+](CC(C)C)C2)Cc2ccccc2O1 ZINC000248113439 570074264 /nfs/dbraw/zinc/07/42/64/570074264.db2.gz KTMOLJJWWDOPEM-AJTFRIOCSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@H]1C[N@@H+](CC(=O)N(C)C[C@H]2CC[NH+](CC(C)C)C2)Cc2ccccc2O1 ZINC000248113439 570074266 /nfs/dbraw/zinc/07/42/66/570074266.db2.gz KTMOLJJWWDOPEM-AJTFRIOCSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@H]1C[NH+](CC(=O)N(C)C[C@H]2CC[N@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000248113439 570074268 /nfs/dbraw/zinc/07/42/68/570074268.db2.gz KTMOLJJWWDOPEM-AJTFRIOCSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@H]1C[NH+](CC(=O)N(C)C[C@H]2CC[N@@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000248113439 570074270 /nfs/dbraw/zinc/07/42/70/570074270.db2.gz KTMOLJJWWDOPEM-AJTFRIOCSA-N 2 2 465.638 4.067 50 0 JIAALP O=C(C[NH+]1CCC(C(=O)c2ccccc2)CC1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012799769 195138571 /nfs/dbraw/zinc/13/85/71/195138571.db2.gz QGMDWMOMKQPKKN-UHFFFAOYSA-N 2 2 455.602 4.079 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020388100 523121840 /nfs/dbraw/zinc/12/18/40/523121840.db2.gz JTKGZENPCGLGFO-XUZZJYLKSA-N 2 2 490.570 4.066 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020388100 523121849 /nfs/dbraw/zinc/12/18/49/523121849.db2.gz JTKGZENPCGLGFO-XUZZJYLKSA-N 2 2 490.570 4.066 50 0 JIAALP O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1 ZINC000033071839 527659706 /nfs/dbraw/zinc/65/97/06/527659706.db2.gz FFOOPFXUPDLXEV-DEOSSOPVSA-N 2 2 459.638 4.240 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(SC)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020109509 555645587 /nfs/dbraw/zinc/64/55/87/555645587.db2.gz PGNFEDJIEWHFLH-UKILVPOCSA-N 2 2 497.705 4.383 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(SC)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020109509 555645589 /nfs/dbraw/zinc/64/55/89/555645589.db2.gz PGNFEDJIEWHFLH-UKILVPOCSA-N 2 2 497.705 4.383 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871598 555847091 /nfs/dbraw/zinc/84/70/91/555847091.db2.gz KUQAZDQPWWWSGM-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871598 555847094 /nfs/dbraw/zinc/84/70/94/555847094.db2.gz KUQAZDQPWWWSGM-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871598 555847097 /nfs/dbraw/zinc/84/70/97/555847097.db2.gz KUQAZDQPWWWSGM-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871598 555847100 /nfs/dbraw/zinc/84/71/00/555847100.db2.gz KUQAZDQPWWWSGM-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000015681634 555951211 /nfs/dbraw/zinc/95/12/11/555951211.db2.gz RKRRPUHMWQCOJV-UHFFFAOYSA-N 2 2 492.643 4.181 50 0 JIAALP CC[N@H+](Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)Cc1cccc(OC)c1 ZINC000034836531 569665658 /nfs/dbraw/zinc/66/56/58/569665658.db2.gz UVXLKQHQILKFQR-UHFFFAOYSA-N 2 2 465.617 4.492 50 0 JIAALP CC[N@@H+](Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)Cc1cccc(OC)c1 ZINC000034836531 569665660 /nfs/dbraw/zinc/66/56/60/569665660.db2.gz UVXLKQHQILKFQR-UHFFFAOYSA-N 2 2 465.617 4.492 50 0 JIAALP Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)cn2)cc1C ZINC000035403608 569691344 /nfs/dbraw/zinc/69/13/44/569691344.db2.gz OGUILSKVQPDJMD-UHFFFAOYSA-N 2 2 461.654 4.055 50 0 JIAALP Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)cn2)cc1C ZINC000035403608 569691345 /nfs/dbraw/zinc/69/13/45/569691345.db2.gz OGUILSKVQPDJMD-UHFFFAOYSA-N 2 2 461.654 4.055 50 0 JIAALP Cc1nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000036340265 569763802 /nfs/dbraw/zinc/76/38/02/569763802.db2.gz IVBOQRBICWLGAB-DEOSSOPVSA-N 2 2 451.014 4.063 50 0 JIAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1Cc1c(F)cccc1Cl ZINC000036340856 569763995 /nfs/dbraw/zinc/76/39/95/569763995.db2.gz GSHKNAWEKWXRGS-OAQYLSRUSA-N 2 2 483.031 4.456 50 0 JIAALP COc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022942537 522450651 /nfs/dbraw/zinc/45/06/51/522450651.db2.gz RHNYKPAZUNVZQB-UHFFFAOYSA-N 2 2 478.214 4.015 50 0 JIAALP CC[C@@H]1CCCC[N@@H+]1CCCNC(=S)Nc1ccc2[nH+]c(N3CCOCC3)cc(C)c2c1 ZINC000020183191 555690223 /nfs/dbraw/zinc/69/02/23/555690223.db2.gz FFVFRWRFWQISLF-OAQYLSRUSA-N 2 2 455.672 4.321 50 0 JIAALP CC[C@@H]1CCCC[N@H+]1CCCNC(=S)Nc1ccc2[nH+]c(N3CCOCC3)cc(C)c2c1 ZINC000020183191 555690224 /nfs/dbraw/zinc/69/02/24/555690224.db2.gz FFVFRWRFWQISLF-OAQYLSRUSA-N 2 2 455.672 4.321 50 0 JIAALP COc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)cc1O ZINC000011912562 555861384 /nfs/dbraw/zinc/86/13/84/555861384.db2.gz BBZGDQKFJQPZHJ-UHFFFAOYSA-N 2 2 477.580 4.257 50 0 JIAALP COc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)cc1O ZINC000011912562 555861386 /nfs/dbraw/zinc/86/13/86/555861386.db2.gz BBZGDQKFJQPZHJ-UHFFFAOYSA-N 2 2 477.580 4.257 50 0 JIAALP O=C(NCC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)[C@H](c1cccnc1)[NH+]1CCCC1 ZINC000012056127 555898558 /nfs/dbraw/zinc/89/85/58/555898558.db2.gz MTPQKHXSWZFGIZ-SVBPBHIXSA-N 2 2 474.580 4.110 50 0 JIAALP O=C(NCC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)[C@H](c1cccnc1)[NH+]1CCCC1 ZINC000012056127 555898560 /nfs/dbraw/zinc/89/85/60/555898560.db2.gz MTPQKHXSWZFGIZ-SVBPBHIXSA-N 2 2 474.580 4.110 50 0 JIAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2 ZINC000032984085 569607317 /nfs/dbraw/zinc/60/73/17/569607317.db2.gz QJKCJSWHUKKFJH-NHFJDJAPSA-N 2 2 488.632 4.129 50 0 JIAALP COc1cccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCC(c5ccccc5)CC4)c3O)CC2)c1 ZINC000101408861 569797075 /nfs/dbraw/zinc/79/70/75/569797075.db2.gz WLYGYFZEHFHUOJ-UHFFFAOYSA-N 2 2 489.616 4.056 50 0 JIAALP CC(C)Cn1cc(NC(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c2ccccc2c1=O ZINC000020941487 195255622 /nfs/dbraw/zinc/25/56/22/195255622.db2.gz CGHQDYKPJDLBBA-UHFFFAOYSA-N 2 2 467.658 4.119 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2cccc(OC)c2OC)CCO3)C1 ZINC000014882807 520526552 /nfs/dbraw/zinc/52/65/52/520526552.db2.gz WKEGTOOXNMNABS-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2cccc(OC)c2OC)CCO3)C1 ZINC000014882807 520526559 /nfs/dbraw/zinc/52/65/59/520526559.db2.gz WKEGTOOXNMNABS-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cccc(OC)c2OC)CCO3)C1 ZINC000014882807 520526568 /nfs/dbraw/zinc/52/65/68/520526568.db2.gz WKEGTOOXNMNABS-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cccc(OC)c2OC)CCO3)C1 ZINC000014882807 520526572 /nfs/dbraw/zinc/52/65/72/520526572.db2.gz WKEGTOOXNMNABS-XMMPIXPASA-N 2 2 495.664 4.179 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)c(C)c2C)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014979322 523122173 /nfs/dbraw/zinc/12/21/73/523122173.db2.gz YIFSNKVRMNAKIZ-AZGAKELHSA-N 2 2 497.655 4.417 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(OC)c(C)c2C)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014979322 523122182 /nfs/dbraw/zinc/12/21/82/523122182.db2.gz YIFSNKVRMNAKIZ-AZGAKELHSA-N 2 2 497.655 4.417 50 0 JIAALP COc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)NCC[NH+]2CCCCCC2)cc1 ZINC000033172290 524128245 /nfs/dbraw/zinc/12/82/45/524128245.db2.gz LPZJAJRYAOKIKT-UHFFFAOYSA-N 2 2 452.624 4.329 50 0 JIAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCC[NH+]4CCC(Cc5ccccc5)CC4)CC3)[nH+]c2c1 ZINC000033070857 526252884 /nfs/dbraw/zinc/25/28/84/526252884.db2.gz YRNFJBZIZHDONY-UHFFFAOYSA-N 2 2 459.638 4.159 50 0 JIAALP Cc1ccc2[nH+]c(N3CCC(C(=O)NCC[NH+]4CCC(Cc5ccccc5)CC4)CC3)[nH]c2c1 ZINC000033070857 526252887 /nfs/dbraw/zinc/25/28/87/526252887.db2.gz YRNFJBZIZHDONY-UHFFFAOYSA-N 2 2 459.638 4.159 50 0 JIAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NC3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020183203 555690209 /nfs/dbraw/zinc/69/02/09/555690209.db2.gz BMYGTXYKAIGAAJ-UHFFFAOYSA-N 2 2 475.662 4.331 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](C/C=C/c2ccccc2OC)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000023366668 556049800 /nfs/dbraw/zinc/04/98/00/556049800.db2.gz MSTNICQTOKBAOW-ILBUQDQASA-N 2 2 495.639 4.313 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](C/C=C/c2ccccc2OC)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000023366668 556049803 /nfs/dbraw/zinc/04/98/03/556049803.db2.gz MSTNICQTOKBAOW-ILBUQDQASA-N 2 2 495.639 4.313 50 0 JIAALP O=C(c1ccc(C[NH+]2CCOCC2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019811742 556382409 /nfs/dbraw/zinc/38/24/09/556382409.db2.gz CPOKZGLACSMMPT-UHFFFAOYSA-N 2 2 455.602 4.066 50 0 JIAALP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccccn3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836389 569665382 /nfs/dbraw/zinc/66/53/82/569665382.db2.gz BOBIEUHLBXUBLN-UHFFFAOYSA-N 2 2 450.606 4.267 50 0 JIAALP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccccn3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836389 569665383 /nfs/dbraw/zinc/66/53/83/569665383.db2.gz BOBIEUHLBXUBLN-UHFFFAOYSA-N 2 2 450.606 4.267 50 0 JIAALP CCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)C2=O)cc1 ZINC000100210892 569755515 /nfs/dbraw/zinc/75/55/15/569755515.db2.gz WGWNGLHKTJHUMD-XMMPIXPASA-N 2 2 478.980 4.131 50 0 JIAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)COc3ccccc3C)CC2)c1Cc1cccc(C)c1 ZINC000036340676 569763948 /nfs/dbraw/zinc/76/39/48/569763948.db2.gz JYXZPWNPSDBXCI-RUZDIDTESA-N 2 2 474.649 4.117 50 0 JIAALP CCN1CC[NH+](C[C@@H](C)CNc2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c32)CCC4)CC1 ZINC000040149302 569818857 /nfs/dbraw/zinc/81/88/57/569818857.db2.gz WJSJRMJBGOGBEA-FQEVSTJZSA-N 2 2 470.731 4.097 50 0 JIAALP CC[NH+]1CCN(C[C@@H](C)CNc2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c32)CCC4)CC1 ZINC000040149302 569818858 /nfs/dbraw/zinc/81/88/58/569818858.db2.gz WJSJRMJBGOGBEA-FQEVSTJZSA-N 2 2 470.731 4.097 50 0 JIAALP CCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)C2=O)cc1 ZINC000018164806 520385180 /nfs/dbraw/zinc/38/51/80/520385180.db2.gz WGWNGLHKTJHUMD-DEOSSOPVSA-N 2 2 478.980 4.131 50 0 JIAALP CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)[nH+]1 ZINC000036028444 523788079 /nfs/dbraw/zinc/78/80/79/523788079.db2.gz LHDBLZAXWNIYEH-UHFFFAOYSA-N 2 2 467.683 4.488 50 0 JIAALP O=C(C[NH+]1CCCCC1)Nc1ccc(-c2nc3cc(NC(=O)C[NH+]4CCCCC4)ccc3o2)cc1 ZINC000013647468 555551605 /nfs/dbraw/zinc/55/16/05/555551605.db2.gz JMRYKVMXWXDURJ-UHFFFAOYSA-N 2 2 475.593 4.344 50 0 JIAALP CC[N@H+](Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)Cc1ccccc1OC ZINC000034836516 569665529 /nfs/dbraw/zinc/66/55/29/569665529.db2.gz DRDDABRXBIVGDG-UHFFFAOYSA-N 2 2 465.617 4.492 50 0 JIAALP CC[N@@H+](Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)Cc1ccccc1OC ZINC000034836516 569665530 /nfs/dbraw/zinc/66/55/30/569665530.db2.gz DRDDABRXBIVGDG-UHFFFAOYSA-N 2 2 465.617 4.492 50 0 JIAALP COc1ccccc1[C@@H]1C[N@H+](CC(=O)N(C)C[C@H]2CC[NH+](CC(C)C)C2)Cc2ccccc2O1 ZINC000039354682 569809328 /nfs/dbraw/zinc/80/93/28/569809328.db2.gz KTMOLJJWWDOPEM-AMGIVPHBSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@@H]1C[N@@H+](CC(=O)N(C)C[C@H]2CC[NH+](CC(C)C)C2)Cc2ccccc2O1 ZINC000039354682 569809330 /nfs/dbraw/zinc/80/93/30/569809330.db2.gz KTMOLJJWWDOPEM-AMGIVPHBSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@@H]1C[NH+](CC(=O)N(C)C[C@H]2CC[N@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000039354682 569809331 /nfs/dbraw/zinc/80/93/31/569809331.db2.gz KTMOLJJWWDOPEM-AMGIVPHBSA-N 2 2 465.638 4.067 50 0 JIAALP COc1ccccc1[C@@H]1C[NH+](CC(=O)N(C)C[C@H]2CC[N@@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000039354682 569809333 /nfs/dbraw/zinc/80/93/33/569809333.db2.gz KTMOLJJWWDOPEM-AMGIVPHBSA-N 2 2 465.638 4.067 50 0 JIAALP CCOc1ccc(C[N@H+](Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@H](C)c2ccccc2)cc1 ZINC000040401025 569827534 /nfs/dbraw/zinc/82/75/34/569827534.db2.gz GAYCZQRULIVXJD-HXUWFJFHSA-N 2 2 450.583 4.128 50 0 JIAALP CCOc1ccc(C[N@@H+](Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@H](C)c2ccccc2)cc1 ZINC000040401025 569827536 /nfs/dbraw/zinc/82/75/36/569827536.db2.gz GAYCZQRULIVXJD-HXUWFJFHSA-N 2 2 450.583 4.128 50 0 JIAALP O=C(NCCC[NH+]1CCCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162184 195287701 /nfs/dbraw/zinc/28/77/01/195287701.db2.gz YDOGVQYLYYGQNR-UHFFFAOYSA-N 2 2 477.628 4.432 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](C2CCCCCC2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000014996173 523121896 /nfs/dbraw/zinc/12/18/96/523121896.db2.gz FAVJCOVOABVKCH-XUZZJYLKSA-N 2 2 458.643 4.428 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](C2CCCCCC2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000014996173 523121908 /nfs/dbraw/zinc/12/19/08/523121908.db2.gz FAVJCOVOABVKCH-XUZZJYLKSA-N 2 2 458.643 4.428 50 0 JIAALP COC(=O)CC[C@H]1C[NH+](C2CCCCCC2)CC[C@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000014996173 523121914 /nfs/dbraw/zinc/12/19/14/523121914.db2.gz FAVJCOVOABVKCH-XUZZJYLKSA-N 2 2 458.643 4.428 50 0 JIAALP COC(=O)CC[C@H]1C[NH+](C2CCCCCC2)CC[C@H]1[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000014996173 523121921 /nfs/dbraw/zinc/12/19/21/523121921.db2.gz FAVJCOVOABVKCH-XUZZJYLKSA-N 2 2 458.643 4.428 50 0 JIAALP Cc1ccc(C)n1-c1ccc[nH+]c1N1CCC(C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000033034499 524219031 /nfs/dbraw/zinc/21/90/31/524219031.db2.gz GYNQXGCBGQUFDC-UHFFFAOYSA-N 2 2 457.622 4.050 50 0 JIAALP CC[NH+](CC)CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCC(C)CC3)cc(C)c2c1 ZINC000009598033 555415815 /nfs/dbraw/zinc/41/58/15/555415815.db2.gz PSHIFYCLUQGQFV-UHFFFAOYSA-N 2 2 467.658 4.346 50 0 JIAALP COc1cc(C)c(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1C ZINC000011838832 555832110 /nfs/dbraw/zinc/83/21/10/555832110.db2.gz NTHZFBFGZUSJAG-QHCPKHFHSA-N 2 2 450.627 4.048 50 0 JIAALP COc1cc(C)c(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1C ZINC000011838832 555832112 /nfs/dbraw/zinc/83/21/12/555832112.db2.gz NTHZFBFGZUSJAG-QHCPKHFHSA-N 2 2 450.627 4.048 50 0 JIAALP CCOc1cccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000012052255 555896742 /nfs/dbraw/zinc/89/67/42/555896742.db2.gz OEFOWSXFJPLUGP-UHFFFAOYSA-N 2 2 473.617 4.359 50 0 JIAALP CCOc1cccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000012052255 555896744 /nfs/dbraw/zinc/89/67/44/555896744.db2.gz OEFOWSXFJPLUGP-UHFFFAOYSA-N 2 2 473.617 4.359 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012160630 555930654 /nfs/dbraw/zinc/93/06/54/555930654.db2.gz AZWYERBMXBSWEV-GBXCKJPGSA-N 2 2 490.570 4.066 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012160630 555930657 /nfs/dbraw/zinc/93/06/57/555930657.db2.gz AZWYERBMXBSWEV-GBXCKJPGSA-N 2 2 490.570 4.066 50 0 JIAALP Cc1c2cccc(C)c2oc1-c1noc(C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)n1 ZINC000035454919 569697520 /nfs/dbraw/zinc/69/75/20/569697520.db2.gz CYINLPSEPVXGBJ-UHFFFAOYSA-N 2 2 465.598 4.170 50 0 JIAALP CC[N@H+](Cc1nn(-c2ccc(C)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2)C(C)(C)CO ZINC000035887365 569720816 /nfs/dbraw/zinc/72/08/16/569720816.db2.gz ASYRHHRNIIGLDS-UHFFFAOYSA-N 2 2 450.602 4.471 50 0 JIAALP CC[N@@H+](Cc1nn(-c2ccc(C)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2)C(C)(C)CO ZINC000035887365 569720817 /nfs/dbraw/zinc/72/08/17/569720817.db2.gz ASYRHHRNIIGLDS-UHFFFAOYSA-N 2 2 450.602 4.471 50 0 JIAALP CC[NH+](Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(C)(C)CO ZINC000035887365 569720818 /nfs/dbraw/zinc/72/08/18/569720818.db2.gz ASYRHHRNIIGLDS-UHFFFAOYSA-N 2 2 450.602 4.471 50 0 JIAALP CC[NH+](Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(C)(C)CO ZINC000035887365 569720819 /nfs/dbraw/zinc/72/08/19/569720819.db2.gz ASYRHHRNIIGLDS-UHFFFAOYSA-N 2 2 450.602 4.471 50 0 JIAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036256935 569758857 /nfs/dbraw/zinc/75/88/57/569758857.db2.gz CIVHMCANLIANCG-SQJMNOBHSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036256935 569758858 /nfs/dbraw/zinc/75/88/58/569758858.db2.gz CIVHMCANLIANCG-SQJMNOBHSA-N 2 2 489.104 4.037 50 0 JIAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)COc3ccccc3C)CC2)c1Cc1ccc(C)cc1 ZINC000036340634 569763925 /nfs/dbraw/zinc/76/39/25/569763925.db2.gz IJDNKWNNRXBTSG-RUZDIDTESA-N 2 2 474.649 4.117 50 0 JIAALP C[C@@H](NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012598880 195044272 /nfs/dbraw/zinc/04/42/72/195044272.db2.gz DDEVCDRFHOKTFL-IBVKSMDESA-N 2 2 478.662 4.054 50 0 JIAALP Cc1ccc2[nH]c(N3CCC[C@@H](C(=O)NCCC[NH+]4CCN(c5cc(C)ccc5C)CC4)C3)[nH+]c2c1 ZINC000033072214 526252267 /nfs/dbraw/zinc/25/22/67/526252267.db2.gz UOSMIPKPVQZDKF-XMMPIXPASA-N 2 2 488.680 4.033 50 0 JIAALP O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012217865 526823414 /nfs/dbraw/zinc/82/34/14/526823414.db2.gz PEWNWPPEOSPTFQ-NDEPHWFRSA-N 2 2 487.669 4.386 50 0 JIAALP O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012217865 526823418 /nfs/dbraw/zinc/82/34/18/526823418.db2.gz PEWNWPPEOSPTFQ-NDEPHWFRSA-N 2 2 487.669 4.386 50 0 JIAALP O=C(C[NH+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[N@@H+](C2Cc3ccccc3C2)CC1 ZINC000012217865 526823420 /nfs/dbraw/zinc/82/34/20/526823420.db2.gz PEWNWPPEOSPTFQ-NDEPHWFRSA-N 2 2 487.669 4.386 50 0 JIAALP O=C(C[NH+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[N@H+](C2Cc3ccccc3C2)CC1 ZINC000012217865 526823427 /nfs/dbraw/zinc/82/34/27/526823427.db2.gz PEWNWPPEOSPTFQ-NDEPHWFRSA-N 2 2 487.669 4.386 50 0 JIAALP O=C(Cn1ccc2c1cc[nH+]c2SCc1ccc(F)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033298578 527379988 /nfs/dbraw/zinc/37/99/88/527379988.db2.gz ZUFDVYJJOZVFFC-UHFFFAOYSA-N 2 2 461.566 4.212 50 0 JIAALP O=C(C1CC[NH+](Cc2cccc(Br)c2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000009849692 555551729 /nfs/dbraw/zinc/55/17/29/555551729.db2.gz SSLPITQDRAHMOK-UHFFFAOYSA-N 2 2 456.428 4.006 50 0 JIAALP C[NH+](C)CC(C)(C)CNC(=O)COc1ccc(-c2csc3ccccc32)cc1C[NH+]1CCOCC1 ZINC000011789153 555823919 /nfs/dbraw/zinc/82/39/19/555823919.db2.gz FGLWKTZZJYEVKS-UHFFFAOYSA-N 2 2 495.689 4.483 50 0 JIAALP Cc1ccc(NC(=O)NCCCNc2cccc[nH+]2)cc1NC(=O)NCCCNc1cccc[nH+]1 ZINC000032936006 556550881 /nfs/dbraw/zinc/55/08/81/556550881.db2.gz MLJZNSKOORMXQM-UHFFFAOYSA-N 2 2 476.585 4.032 50 0 JIAALP CC[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1cccc(OC)c1 ZINC000034836507 569665574 /nfs/dbraw/zinc/66/55/74/569665574.db2.gz MEUDJLWIAUNWCB-UHFFFAOYSA-N 2 2 451.590 4.102 50 0 JIAALP CC[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1cccc(OC)c1 ZINC000034836507 569665575 /nfs/dbraw/zinc/66/55/75/569665575.db2.gz MEUDJLWIAUNWCB-UHFFFAOYSA-N 2 2 451.590 4.102 50 0 JIAALP Cc1nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000036340264 569763817 /nfs/dbraw/zinc/76/38/17/569763817.db2.gz IVBOQRBICWLGAB-XMMPIXPASA-N 2 2 451.014 4.063 50 0 JIAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000105000621 569849006 /nfs/dbraw/zinc/84/90/06/569849006.db2.gz CIVHMCANLIANCG-OFVILXPXSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000105000621 569849007 /nfs/dbraw/zinc/84/90/07/569849007.db2.gz CIVHMCANLIANCG-OFVILXPXSA-N 2 2 489.104 4.037 50 0 JIAALP CC(C)n1c(C[N@@H+]2CCC[C@H](C(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)nc2ccccc21 ZINC000247970331 570071978 /nfs/dbraw/zinc/07/19/78/570071978.db2.gz DBOMQVCBRRHQMK-DEOSSOPVSA-N 2 2 459.638 4.174 50 0 JIAALP CC(C)n1c(C[N@H+]2CCC[C@H](C(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)nc2ccccc21 ZINC000247970331 570071979 /nfs/dbraw/zinc/07/19/79/570071979.db2.gz DBOMQVCBRRHQMK-DEOSSOPVSA-N 2 2 459.638 4.174 50 0 JIAALP CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000014879534 519715572 /nfs/dbraw/zinc/71/55/72/519715572.db2.gz AARPSETVBMTSJC-XTCKYKGNSA-N 2 2 486.660 4.105 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](C/C=C/c2ccco2)CCO3)C1 ZINC000014951207 520525918 /nfs/dbraw/zinc/52/59/18/520525918.db2.gz BWWOCVSOCAATAD-MFJULSPGSA-N 2 2 451.611 4.268 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](C/C=C/c2ccco2)CCO3)C1 ZINC000014951207 520525929 /nfs/dbraw/zinc/52/59/29/520525929.db2.gz BWWOCVSOCAATAD-MFJULSPGSA-N 2 2 451.611 4.268 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](C/C=C/c2ccco2)CCO3)C1 ZINC000014951207 520525932 /nfs/dbraw/zinc/52/59/32/520525932.db2.gz BWWOCVSOCAATAD-MFJULSPGSA-N 2 2 451.611 4.268 50 0 JIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](C/C=C/c2ccco2)CCO3)C1 ZINC000014951207 520525944 /nfs/dbraw/zinc/52/59/44/520525944.db2.gz BWWOCVSOCAATAD-MFJULSPGSA-N 2 2 451.611 4.268 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2cccc(OC)c2OC)CCO3)C1 ZINC000014882808 520540094 /nfs/dbraw/zinc/54/00/94/520540094.db2.gz WKEGTOOXNMNABS-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2cccc(OC)c2OC)CCO3)C1 ZINC000014882808 520540100 /nfs/dbraw/zinc/54/01/00/520540100.db2.gz WKEGTOOXNMNABS-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cccc(OC)c2OC)CCO3)C1 ZINC000014882808 520540102 /nfs/dbraw/zinc/54/01/02/520540102.db2.gz WKEGTOOXNMNABS-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cccc(OC)c2OC)CCO3)C1 ZINC000014882808 520540103 /nfs/dbraw/zinc/54/01/03/520540103.db2.gz WKEGTOOXNMNABS-DEOSSOPVSA-N 2 2 495.664 4.179 50 0 JIAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[NH+]4CCN(c5cc(C)ccc5C)CC4)CC3)[nH+]c2c1 ZINC000033070885 526252080 /nfs/dbraw/zinc/25/20/80/526252080.db2.gz OUZYWIHJGAPACV-UHFFFAOYSA-N 2 2 488.680 4.033 50 0 JIAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[N@@H+]4CCN(c5cccc(C)c5)[C@@H](C)C4)CC3)[nH+]c2c1 ZINC000033070890 526252162 /nfs/dbraw/zinc/25/21/62/526252162.db2.gz IIZTXPFLRFFTJM-QHCPKHFHSA-N 2 2 488.680 4.113 50 0 JIAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[N@H+]4CCN(c5cccc(C)c5)[C@@H](C)C4)CC3)[nH+]c2c1 ZINC000033070890 526252167 /nfs/dbraw/zinc/25/21/67/526252167.db2.gz IIZTXPFLRFFTJM-QHCPKHFHSA-N 2 2 488.680 4.113 50 0 JIAALP OCc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)o1 ZINC000012244004 527631253 /nfs/dbraw/zinc/63/12/53/527631253.db2.gz GSAFOVVVXZZIOI-UHFFFAOYSA-N 2 2 462.590 4.348 50 0 JIAALP OCc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)o1 ZINC000012244004 527631260 /nfs/dbraw/zinc/63/12/60/527631260.db2.gz GSAFOVVVXZZIOI-UHFFFAOYSA-N 2 2 462.590 4.348 50 0 JIAALP O=C(Cn1nc(-c2ccccc2)c2ccccc21)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000013369590 555391486 /nfs/dbraw/zinc/39/14/86/555391486.db2.gz CDFVESSQZRMDIG-UHFFFAOYSA-N 2 2 459.638 4.160 50 0 JIAALP COc1ccc(CN2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1Br ZINC000019889700 555529191 /nfs/dbraw/zinc/52/91/91/555529191.db2.gz RUZMGYWPPNONJO-UHFFFAOYSA-N 2 2 458.444 4.240 50 0 JIAALP CC[NH+](CC)CCn1c2ccccc2n(C[C@H](O)COc2ccc(Cl)cc2Cl)c1=[NH2+] ZINC000020081103 555630277 /nfs/dbraw/zinc/63/02/77/555630277.db2.gz CPQPZEJHVYXXIM-KRWDZBQOSA-N 2 2 451.398 4.011 50 0 JIAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1c2ccccc2nnc1-c1ccccc1 ZINC000032953198 556568428 /nfs/dbraw/zinc/56/84/28/556568428.db2.gz GCAOADNIQBEKNT-UHFFFAOYSA-N 2 2 457.622 4.367 50 0 JIAALP Cc1nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000036340213 569763778 /nfs/dbraw/zinc/76/37/78/569763778.db2.gz OXCDQZMECXNRDP-QHCPKHFHSA-N 2 2 451.014 4.063 50 0 JIAALP CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1C1CC[NH+](Cc2ccccc2)CC1 ZINC000299790764 570177061 /nfs/dbraw/zinc/17/70/61/570177061.db2.gz BRLSUTVLZPZNFE-DHLKQENFSA-N 2 2 477.678 4.287 50 0 JIAALP CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@H+]1C1CC[NH+](Cc2ccccc2)CC1 ZINC000299790764 570177062 /nfs/dbraw/zinc/17/70/62/570177062.db2.gz BRLSUTVLZPZNFE-DHLKQENFSA-N 2 2 477.678 4.287 50 0 JIAALP C[C@H](NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012598881 195044132 /nfs/dbraw/zinc/04/41/32/195044132.db2.gz DDEVCDRFHOKTFL-FNZWTVRRSA-N 2 2 478.662 4.054 50 0 JIAALP [NH2+]=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl ZINC000020083277 526844810 /nfs/dbraw/zinc/84/48/10/526844810.db2.gz QMRFKZWWZBZQKJ-GOSISDBHSA-N 2 2 463.409 4.155 50 0 in-vitro JIAALP O=C(NCCC[NH+]1CCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002163 527661517 /nfs/dbraw/zinc/66/15/17/527661517.db2.gz REUWPZAPCHQMMB-UHFFFAOYSA-N 2 2 478.040 4.431 50 0 JIAALP c1ccc(Cn2c(SCC[NH+]3CCOCC3)nnc2C2CC[NH+](C[C@@H]3CC=CCC3)CC2)cc1 ZINC000012042821 555895090 /nfs/dbraw/zinc/89/50/90/555895090.db2.gz SZBIKRUZJRBUEW-HSZRJFAPSA-N 2 2 481.710 4.286 50 0 JIAALP CCC[C@H](O)C[N@H+](C)Cc1nn(-c2ccc(C)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2 ZINC000035927991 569730641 /nfs/dbraw/zinc/73/06/41/569730641.db2.gz AJIWYQVAWAHOGM-DEOSSOPVSA-N 2 2 450.602 4.471 50 0 JIAALP CCC[C@H](O)C[N@@H+](C)Cc1nn(-c2ccc(C)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2 ZINC000035927991 569730642 /nfs/dbraw/zinc/73/06/42/569730642.db2.gz AJIWYQVAWAHOGM-DEOSSOPVSA-N 2 2 450.602 4.471 50 0 JIAALP CCC[C@H](O)C[NH+](C)Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000035927991 569730643 /nfs/dbraw/zinc/73/06/43/569730643.db2.gz AJIWYQVAWAHOGM-DEOSSOPVSA-N 2 2 450.602 4.471 50 0 JIAALP CCC[C@H](O)C[NH+](C)Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000035927991 569730644 /nfs/dbraw/zinc/73/06/44/569730644.db2.gz AJIWYQVAWAHOGM-DEOSSOPVSA-N 2 2 450.602 4.471 50 0 JIAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000245325972 570064430 /nfs/dbraw/zinc/06/44/30/570064430.db2.gz CIVHMCANLIANCG-BWKNWUBXSA-N 2 2 489.104 4.037 50 0 JIAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000245325972 570064431 /nfs/dbraw/zinc/06/44/31/570064431.db2.gz CIVHMCANLIANCG-BWKNWUBXSA-N 2 2 489.104 4.037 50 0 JIAALP CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(C)cc2)CC1 ZINC000021159411 195286375 /nfs/dbraw/zinc/28/63/75/195286375.db2.gz REOASZAHPNDXTB-XMMPIXPASA-N 2 2 459.638 4.210 50 0 JIAALP CC[N@H+]1CCC[C@@H]1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(C)cc2)CC1 ZINC000021159411 195286377 /nfs/dbraw/zinc/28/63/77/195286377.db2.gz REOASZAHPNDXTB-XMMPIXPASA-N 2 2 459.638 4.210 50 0 JIAALP CCOC(=O)[C@]1(CCOc2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000011820913 555831266 /nfs/dbraw/zinc/83/12/66/555831266.db2.gz ISZSBZITNVMXOD-MHZLTWQESA-N 2 2 451.611 4.160 50 0 JIAALP CCOC(=O)[C@]1(CCOc2ccccc2)CCC[N@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000011820913 555831268 /nfs/dbraw/zinc/83/12/68/555831268.db2.gz ISZSBZITNVMXOD-MHZLTWQESA-N 2 2 451.611 4.160 50 0 JIAALP CC(C)C(=O)N1CC[NH+](CCOc2ccc(C[N@H+](C)Cc3ccc4ncccc4c3)cc2)CC1 ZINC000012099214 555906300 /nfs/dbraw/zinc/90/63/00/555906300.db2.gz YACBPQLJIYSWER-UHFFFAOYSA-N 2 2 460.622 4.046 50 0 JIAALP CC(C)C(=O)N1CC[NH+](CCOc2ccc(C[N@@H+](C)Cc3ccc4ncccc4c3)cc2)CC1 ZINC000012099214 555906304 /nfs/dbraw/zinc/90/63/04/555906304.db2.gz YACBPQLJIYSWER-UHFFFAOYSA-N 2 2 460.622 4.046 50 0 JIAALP Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)[nH+]c(CC[NH+]2CCN(c4ccccc4)CC2)n3C)cc1 ZINC000057264374 569595065 /nfs/dbraw/zinc/59/50/65/569595065.db2.gz IHPMNBNPOKIVNH-UHFFFAOYSA-N 2 2 489.645 4.047 50 0 JIAALP CC[NH+](CC)CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021158774 195285822 /nfs/dbraw/zinc/28/58/22/195285822.db2.gz OKSOYSOOTZWTED-UHFFFAOYSA-N 2 2 465.617 4.288 50 0 JIAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)N4CCC([NH+]5CCCCC5)CC4)CC3)cc(C)c2c1 ZINC000021704177 519735005 /nfs/dbraw/zinc/73/50/05/519735005.db2.gz OWEDLUQTPRMWGS-UHFFFAOYSA-N 2 2 477.653 4.195 50 0 JIAALP C[N@H+](Cc1cccc(OC[C@@H]2CCCN(C(=O)Cc3ccsc3)C2)c1)C1CC[NH+](C)CC1 ZINC000012218847 523318026 /nfs/dbraw/zinc/31/80/26/523318026.db2.gz QJDIUGYSHFXVEQ-HSZRJFAPSA-N 2 2 455.668 4.134 50 0 JIAALP C[N@@H+](Cc1cccc(OC[C@@H]2CCCN(C(=O)Cc3ccsc3)C2)c1)C1CC[NH+](C)CC1 ZINC000012218847 523318033 /nfs/dbraw/zinc/31/80/33/523318033.db2.gz QJDIUGYSHFXVEQ-HSZRJFAPSA-N 2 2 455.668 4.134 50 0 JIAALP Cc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCC[NH+](C)C)co2)c1 ZINC000036064022 524382374 /nfs/dbraw/zinc/38/23/74/524382374.db2.gz BCFDGUQXLSCDID-UHFFFAOYSA-N 2 2 459.594 4.001 50 0 JIAALP Cc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCC[NH+](C)C)co2)c1 ZINC000036064022 524382384 /nfs/dbraw/zinc/38/23/84/524382384.db2.gz BCFDGUQXLSCDID-UHFFFAOYSA-N 2 2 459.594 4.001 50 0 JIAALP Cc1ccc(C[NH+]2CCC(CNC(=O)C3CCN(c4[nH]c5ccc(C)cc5[nH+]4)CC3)CC2)cc1 ZINC000033070826 524437828 /nfs/dbraw/zinc/43/78/28/524437828.db2.gz SGMQSYZSZYJDMR-UHFFFAOYSA-N 2 2 459.638 4.425 50 0 JIAALP Cc1ccc(C[NH+]2CCC(CNC(=O)C3CCN(c4[nH]c5cc(C)ccc5[nH+]4)CC3)CC2)cc1 ZINC000033070826 524437837 /nfs/dbraw/zinc/43/78/37/524437837.db2.gz SGMQSYZSZYJDMR-UHFFFAOYSA-N 2 2 459.638 4.425 50 0 JIAALP COc1ccc(-n2c(SCC[NH+]3CCCCC3)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000002437197 554208037 /nfs/dbraw/zinc/20/80/37/554208037.db2.gz UUNLDGGUJODGGN-UHFFFAOYSA-N 2 2 470.664 4.022 50 0 JIAALP COc1ccc(-n2c(SCC[NH+]3CCCCC3)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000002437197 554208040 /nfs/dbraw/zinc/20/80/40/554208040.db2.gz UUNLDGGUJODGGN-UHFFFAOYSA-N 2 2 470.664 4.022 50 0 JIAALP CCOc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011912904 555862315 /nfs/dbraw/zinc/86/23/15/555862315.db2.gz VKRROXXKKHERQE-UHFFFAOYSA-N 2 2 473.617 4.359 50 0 JIAALP CCOc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011912904 555862319 /nfs/dbraw/zinc/86/23/19/555862319.db2.gz VKRROXXKKHERQE-UHFFFAOYSA-N 2 2 473.617 4.359 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(C)s2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012162603 555931322 /nfs/dbraw/zinc/93/13/22/555931322.db2.gz XQFGYRWQYZFYIV-JTHBVZDNSA-N 2 2 471.667 4.031 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(C)s2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012162603 555931323 /nfs/dbraw/zinc/93/13/23/555931323.db2.gz XQFGYRWQYZFYIV-JTHBVZDNSA-N 2 2 471.667 4.031 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](C/C=C/c2ccco2)CCO3)C1 ZINC000014951215 520539437 /nfs/dbraw/zinc/53/94/37/520539437.db2.gz BWWOCVSOCAATAD-CJHOVAGGSA-N 2 2 451.611 4.268 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](C/C=C/c2ccco2)CCO3)C1 ZINC000014951215 520539444 /nfs/dbraw/zinc/53/94/44/520539444.db2.gz BWWOCVSOCAATAD-CJHOVAGGSA-N 2 2 451.611 4.268 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](C/C=C/c2ccco2)CCO3)C1 ZINC000014951215 520539451 /nfs/dbraw/zinc/53/94/51/520539451.db2.gz BWWOCVSOCAATAD-CJHOVAGGSA-N 2 2 451.611 4.268 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](C/C=C/c2ccco2)CCO3)C1 ZINC000014951215 520539456 /nfs/dbraw/zinc/53/94/56/520539456.db2.gz BWWOCVSOCAATAD-CJHOVAGGSA-N 2 2 451.611 4.268 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](CCCc2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000014978835 523119821 /nfs/dbraw/zinc/11/98/21/523119821.db2.gz ICLKTHYFVDZOSH-IZZNHLLZSA-N 2 2 479.665 4.094 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](CCCc2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000014978835 523119831 /nfs/dbraw/zinc/11/98/31/523119831.db2.gz ICLKTHYFVDZOSH-IZZNHLLZSA-N 2 2 479.665 4.094 50 0 JIAALP O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1 ZINC000033071837 527660318 /nfs/dbraw/zinc/66/03/18/527660318.db2.gz FFOOPFXUPDLXEV-XMMPIXPASA-N 2 2 459.638 4.240 50 0 JIAALP Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NCCC[NH+]3CCCCC3)n2n1 ZINC000009831119 555532424 /nfs/dbraw/zinc/53/24/24/555532424.db2.gz COQMRILPQPHGIU-UHFFFAOYSA-N 2 2 468.609 4.466 50 0 JIAALP Cc1ccc(C[NH+]2CCC(c3nnc(SCC[NH+]4CCOCC4)n3Cc3ccccc3)CC2)cc1 ZINC000011882115 555850630 /nfs/dbraw/zinc/85/06/30/555850630.db2.gz KOJPUZWFUZPGPW-UHFFFAOYSA-N 2 2 491.705 4.439 50 0 JIAALP Cc1ccccc1[C@@H]1CC[N@H+](CC[NH2+]C2CCN(c3ccc(NC(=O)c4cnccn4)cc3)CC2)C1 ZINC000022917670 555971577 /nfs/dbraw/zinc/97/15/77/555971577.db2.gz NBGZMUVGLGNZSS-HSZRJFAPSA-N 2 2 484.648 4.085 50 0 JIAALP Cc1ccccc1[C@@H]1CC[N@@H+](CC[NH2+]C2CCN(c3ccc(NC(=O)c4cnccn4)cc3)CC2)C1 ZINC000022917670 555971580 /nfs/dbraw/zinc/97/15/80/555971580.db2.gz NBGZMUVGLGNZSS-HSZRJFAPSA-N 2 2 484.648 4.085 50 0 JIAALP C[C@@H](c1nnc(SCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012564507 556060402 /nfs/dbraw/zinc/06/04/02/556060402.db2.gz REQHKOBPZQGKEZ-SFHVURJKSA-N 2 2 482.629 4.356 50 0 JIAALP C[C@H](c1nnc(SCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012564506 556060474 /nfs/dbraw/zinc/06/04/74/556060474.db2.gz REQHKOBPZQGKEZ-GOSISDBHSA-N 2 2 482.629 4.356 50 0 JIAALP CC[C@@H](O)C[N@H+](CC)Cc1nn(-c2ccc(C)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2 ZINC000035887359 569720859 /nfs/dbraw/zinc/72/08/59/569720859.db2.gz RMNOEFAOXODVFZ-XMMPIXPASA-N 2 2 450.602 4.471 50 0 JIAALP CC[C@@H](O)C[N@@H+](CC)Cc1nn(-c2ccc(C)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2 ZINC000035887359 569720860 /nfs/dbraw/zinc/72/08/60/569720860.db2.gz RMNOEFAOXODVFZ-XMMPIXPASA-N 2 2 450.602 4.471 50 0 JIAALP CC[C@@H](O)C[NH+](CC)Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000035887359 569720861 /nfs/dbraw/zinc/72/08/61/569720861.db2.gz RMNOEFAOXODVFZ-XMMPIXPASA-N 2 2 450.602 4.471 50 0 JIAALP CC[C@@H](O)C[NH+](CC)Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000035887359 569720862 /nfs/dbraw/zinc/72/08/62/569720862.db2.gz RMNOEFAOXODVFZ-XMMPIXPASA-N 2 2 450.602 4.471 50 0 JIAALP CC[NH+]1CCN(C[C@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)CC1 ZINC000020828659 195229691 /nfs/dbraw/zinc/22/96/91/195229691.db2.gz TWVJVHCTCLPIGE-CUBQBAPOSA-N 2 2 464.698 4.380 50 0 JIAALP CC[NH+]1CCN(C[C@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)CC1 ZINC000020828659 195229694 /nfs/dbraw/zinc/22/96/94/195229694.db2.gz TWVJVHCTCLPIGE-CUBQBAPOSA-N 2 2 464.698 4.380 50 0 JIAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccc(Cl)cc3)C2)cc1 ZINC000012470055 525108719 /nfs/dbraw/zinc/10/87/19/525108719.db2.gz QLBXPKGQAMBUKG-RPWUZVMVSA-N 2 2 474.070 4.248 50 0 JIAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccc(Cl)cc3)C2)cc1 ZINC000012470055 525108729 /nfs/dbraw/zinc/10/87/29/525108729.db2.gz QLBXPKGQAMBUKG-RPWUZVMVSA-N 2 2 474.070 4.248 50 0 JIAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccc(Cl)cc3)C2)cc1 ZINC000012470055 525108741 /nfs/dbraw/zinc/10/87/41/525108741.db2.gz QLBXPKGQAMBUKG-RPWUZVMVSA-N 2 2 474.070 4.248 50 0 JIAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccc(Cl)cc3)C2)cc1 ZINC000012470055 525108751 /nfs/dbraw/zinc/10/87/51/525108751.db2.gz QLBXPKGQAMBUKG-RPWUZVMVSA-N 2 2 474.070 4.248 50 0 JIAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000033267230 527660499 /nfs/dbraw/zinc/66/04/99/527660499.db2.gz SNBMTACBNSGQJA-UHFFFAOYSA-N 2 2 457.622 4.367 50 0 JIAALP c1cncc(OC2CC[NH+](Cc3ccc4c(c3)C[N@@H+](Cc3ccc5c(c3)CCO5)CCO4)CC2)c1 ZINC000012024621 562958535 /nfs/dbraw/zinc/95/85/35/562958535.db2.gz NERLYGNICWEGBM-UHFFFAOYSA-N 2 2 471.601 4.455 50 0 JIAALP c1cncc(OC2CC[NH+](Cc3ccc4c(c3)C[N@H+](Cc3ccc5c(c3)CCO5)CCO4)CC2)c1 ZINC000012024621 562958536 /nfs/dbraw/zinc/95/85/36/562958536.db2.gz NERLYGNICWEGBM-UHFFFAOYSA-N 2 2 471.601 4.455 50 0 JIAALP CC[NH+]1CCN(c2c(C[N@H+](CCOC)Cc3cccc(OC)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836440 569665571 /nfs/dbraw/zinc/66/55/71/569665571.db2.gz JFUNESXXJDNKGB-UHFFFAOYSA-N 2 2 495.643 4.119 50 0 JIAALP CC[NH+]1CCN(c2c(C[N@@H+](CCOC)Cc3cccc(OC)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836440 569665572 /nfs/dbraw/zinc/66/55/72/569665572.db2.gz JFUNESXXJDNKGB-UHFFFAOYSA-N 2 2 495.643 4.119 50 0 JIAALP CC[NH+]1CCN(c2c(C[N@H+](CCOC)Cc3cccc(C)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000095546857 569727353 /nfs/dbraw/zinc/72/73/53/569727353.db2.gz BPYMGLKTPDUTDM-UHFFFAOYSA-N 2 2 479.644 4.419 50 0 JIAALP CC[NH+]1CCN(c2c(C[N@@H+](CCOC)Cc3cccc(C)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000095546857 569727354 /nfs/dbraw/zinc/72/73/54/569727354.db2.gz BPYMGLKTPDUTDM-UHFFFAOYSA-N 2 2 479.644 4.419 50 0 JIAALP O=C(NCC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)[C@@H](c1cccnc1)[NH+]1CCCC1 ZINC000039356681 569809533 /nfs/dbraw/zinc/80/95/33/569809533.db2.gz MTPQKHXSWZFGIZ-RRPNLBNLSA-N 2 2 474.580 4.110 50 0 JIAALP O=C(NCC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)[C@@H](c1cccnc1)[NH+]1CCCC1 ZINC000039356681 569809534 /nfs/dbraw/zinc/80/95/34/569809534.db2.gz MTPQKHXSWZFGIZ-RRPNLBNLSA-N 2 2 474.580 4.110 50 0 JIAALP O=C(c1cn(C[NH+]2CCOCC2)c2ccccc12)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020649726 195195577 /nfs/dbraw/zinc/19/55/77/195195577.db2.gz CMCVUCKVSAAIFN-UHFFFAOYSA-N 2 2 494.639 4.478 50 0 JIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2Cl)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000014882051 523120681 /nfs/dbraw/zinc/12/06/81/523120681.db2.gz RTQGIZXEEYMKKV-LADGPHEKSA-N 2 2 486.056 4.315 50 0 JIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2Cl)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000014882051 523120694 /nfs/dbraw/zinc/12/06/94/523120694.db2.gz RTQGIZXEEYMKKV-LADGPHEKSA-N 2 2 486.056 4.315 50 0 JIAALP CC[NH+](CC)CCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@@H+](C)C3 ZINC000002244779 554110539 /nfs/dbraw/zinc/11/05/39/554110539.db2.gz URVQFFOMAJJQGJ-UHFFFAOYSA-N 2 2 460.047 4.232 50 0 JIAALP CC[NH+](CC)CCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@H+](C)C3 ZINC000002244779 554110542 /nfs/dbraw/zinc/11/05/42/554110542.db2.gz URVQFFOMAJJQGJ-UHFFFAOYSA-N 2 2 460.047 4.232 50 0 JIAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000020325093 555772967 /nfs/dbraw/zinc/77/29/67/555772967.db2.gz SVYFVBGQJPQBQS-AREMUKBSSA-N 2 2 493.673 4.235 50 0 JIAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000020325093 555772970 /nfs/dbraw/zinc/77/29/70/555772970.db2.gz SVYFVBGQJPQBQS-AREMUKBSSA-N 2 2 493.673 4.235 50 0 JIAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 ZINC000020325085 555772986 /nfs/dbraw/zinc/77/29/86/555772986.db2.gz SVYFVBGQJPQBQS-SANMLTNESA-N 2 2 493.673 4.235 50 0 JIAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 ZINC000020325085 555772989 /nfs/dbraw/zinc/77/29/89/555772989.db2.gz SVYFVBGQJPQBQS-SANMLTNESA-N 2 2 493.673 4.235 50 0 JIAALP COc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c(C)c1C ZINC000012001367 555882326 /nfs/dbraw/zinc/88/23/26/555882326.db2.gz MDQRUYHVSNPQML-QHCPKHFHSA-N 2 2 450.627 4.048 50 0 JIAALP COc1ccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c(C)c1C ZINC000012001367 555882329 /nfs/dbraw/zinc/88/23/29/555882329.db2.gz MDQRUYHVSNPQML-QHCPKHFHSA-N 2 2 450.627 4.048 50 0 JIAALP O=C(Nc1cccc(N2CCC([NH2+]CC[N@@H+]3CC[C@H](c4ccccc4)C3)CC2)c1)c1cccnc1 ZINC000023359900 556048876 /nfs/dbraw/zinc/04/88/76/556048876.db2.gz MKRPCQBZRKTOBP-VWLOTQADSA-N 2 2 469.633 4.382 50 0 JIAALP O=C(Nc1cccc(N2CCC([NH2+]CC[N@H+]3CC[C@H](c4ccccc4)C3)CC2)c1)c1cccnc1 ZINC000023359900 556048880 /nfs/dbraw/zinc/04/88/80/556048880.db2.gz MKRPCQBZRKTOBP-VWLOTQADSA-N 2 2 469.633 4.382 50 0 JIAALP CCCNc1cc(N2CCC(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)[nH+]cn1 ZINC000065274230 569670118 /nfs/dbraw/zinc/67/01/18/569670118.db2.gz UJHXLLOBCPOJMC-UHFFFAOYSA-N 2 2 464.658 4.076 50 0 JIAALP CCCNc1cc(N2CCC(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)nc[nH+]1 ZINC000065274230 569670117 /nfs/dbraw/zinc/67/01/17/569670117.db2.gz UJHXLLOBCPOJMC-UHFFFAOYSA-N 2 2 464.658 4.076 50 0 JIAALP Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCCc3c[nH+]c[nH]3)CC2)cc2ccccc21 ZINC000035451460 569696956 /nfs/dbraw/zinc/69/69/56/569696956.db2.gz JJRFDNOFBDPLGA-UHFFFAOYSA-N 2 2 455.606 4.292 50 0 JIAALP Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCCc3c[nH]c[nH+]3)CC2)cc2ccccc21 ZINC000035451460 569696957 /nfs/dbraw/zinc/69/69/57/569696957.db2.gz JJRFDNOFBDPLGA-UHFFFAOYSA-N 2 2 455.606 4.292 50 0 JIAALP CC[C@H](O)C[N@H+](CC)Cc1nn(-c2ccc(C)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2 ZINC000035887357 569720838 /nfs/dbraw/zinc/72/08/38/569720838.db2.gz RMNOEFAOXODVFZ-DEOSSOPVSA-N 2 2 450.602 4.471 50 0 JIAALP CC[C@H](O)C[N@@H+](CC)Cc1nn(-c2ccc(C)cc2)c2c1C[NH+](Cc1ccc(F)cc1)CC2 ZINC000035887357 569720839 /nfs/dbraw/zinc/72/08/39/569720839.db2.gz RMNOEFAOXODVFZ-DEOSSOPVSA-N 2 2 450.602 4.471 50 0 JIAALP CC[C@H](O)C[NH+](CC)Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000035887357 569720840 /nfs/dbraw/zinc/72/08/40/569720840.db2.gz RMNOEFAOXODVFZ-DEOSSOPVSA-N 2 2 450.602 4.471 50 0 JIAALP CC[C@H](O)C[NH+](CC)Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000035887357 569720841 /nfs/dbraw/zinc/72/08/41/569720841.db2.gz RMNOEFAOXODVFZ-DEOSSOPVSA-N 2 2 450.602 4.471 50 0 JIAALP CC(C)n1c(C[N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)nc2ccccc21 ZINC000247970334 570071968 /nfs/dbraw/zinc/07/19/68/570071968.db2.gz DBOMQVCBRRHQMK-XMMPIXPASA-N 2 2 459.638 4.174 50 0 JIAALP CC(C)n1c(C[N@H+]2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)nc2ccccc21 ZINC000247970334 570071969 /nfs/dbraw/zinc/07/19/69/570071969.db2.gz DBOMQVCBRRHQMK-XMMPIXPASA-N 2 2 459.638 4.174 50 0 JIAALP COc1cc(-c2ccc(NC(=O)C[NH+]3CCCCC3)c(OC)c2)ccc1NC(=O)C[NH+]1CCCCC1 ZINC000004197132 194383727 /nfs/dbraw/zinc/38/37/27/194383727.db2.gz LSOAGIQUEFXFNS-UHFFFAOYSA-N 2 2 494.636 4.220 50 0 JIAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)cc(C)c2c1 ZINC000021704190 519735092 /nfs/dbraw/zinc/73/50/92/519735092.db2.gz BJMJYASDCPQKDZ-UHFFFAOYSA-N 2 2 499.659 4.499 50 0 JIAALP Cc1ccc(C)n1-c1ccc[nH+]c1N1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000033034521 524220271 /nfs/dbraw/zinc/22/02/71/524220271.db2.gz HJNGZOMYQILZEK-UHFFFAOYSA-N 2 2 471.649 4.486 50 0 JIAALP O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)[C@@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1 ZINC000033071868 527610146 /nfs/dbraw/zinc/61/01/46/527610146.db2.gz OOHKAWSOOGLZHB-OAQYLSRUSA-N 2 2 466.029 4.461 50 0 JIAALP Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCCC3)cc12 ZINC000009598041 555415827 /nfs/dbraw/zinc/41/58/27/555415827.db2.gz NNCYCFKLODZNLN-UHFFFAOYSA-N 2 2 465.642 4.100 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c(F)c2)CCO3)C1 ZINC000011869234 555845522 /nfs/dbraw/zinc/84/55/22/555845522.db2.gz HNGBILXUVZIONN-QHCPKHFHSA-N 2 2 483.628 4.309 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c(F)c2)CCO3)C1 ZINC000011869234 555845525 /nfs/dbraw/zinc/84/55/25/555845525.db2.gz HNGBILXUVZIONN-QHCPKHFHSA-N 2 2 483.628 4.309 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(OC)c(F)c2)CCO3)C1 ZINC000011869234 555845527 /nfs/dbraw/zinc/84/55/27/555845527.db2.gz HNGBILXUVZIONN-QHCPKHFHSA-N 2 2 483.628 4.309 50 0 JIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(OC)c(F)c2)CCO3)C1 ZINC000011869234 555845530 /nfs/dbraw/zinc/84/55/30/555845530.db2.gz HNGBILXUVZIONN-QHCPKHFHSA-N 2 2 483.628 4.309 50 0 JIAALP COc1ccc(C(OC[C@@H](O)C[NH2+]C[C@@H](c2ccccc2)[NH+](C)C)c2ccc(OC)cc2)cc1 ZINC000022927416 555978593 /nfs/dbraw/zinc/97/85/93/555978593.db2.gz ZHDZLZLWKOLUAA-IGKIAQTJSA-N 2 2 464.606 4.063 50 0 JIAALP C[C@H](NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000023934887 556101518 /nfs/dbraw/zinc/10/15/18/556101518.db2.gz DDEVCDRFHOKTFL-RXFWQSSRSA-N 2 2 478.662 4.054 50 0 JIAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1ccn2c(c1)nnc2-c1cccc(Cl)c1 ZINC000064459981 569617838 /nfs/dbraw/zinc/61/78/38/569617838.db2.gz AQPAKIGEIKTTLF-UHFFFAOYSA-N 2 2 481.044 4.120 50 0 JIAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)COc3ccccc3C)CC2)c1Cc1cccc(C)c1 ZINC000036340675 569763941 /nfs/dbraw/zinc/76/39/41/569763941.db2.gz JYXZPWNPSDBXCI-VWLOTQADSA-N 2 2 474.649 4.117 50 0 JIAALP O=c1occ(C[NH+]2CCCCC2)c(O)c1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101373439 569794771 /nfs/dbraw/zinc/79/47/71/569794771.db2.gz SNCGXNVYWYOIFI-UHFFFAOYSA-N 2 2 473.617 4.239 50 0 JIAALP