smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 ZINC000021527791 195306256 /nfs/dbraw/zinc/30/62/56/195306256.db2.gz LRRYWBPMPLLUGV-QFIPXVFZSA-N 2 2 483.723 1.886 50 0 JDAALP O=C(CCN(CC[NH+]1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1)N1CC[NH2+]CC1 ZINC000021534345 195310580 /nfs/dbraw/zinc/31/05/80/195310580.db2.gz ZLMPAWQUAVFKFO-UHFFFAOYSA-N 2 2 485.654 1.321 50 0 JDAALP CC[NH+](CC)CCNC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058133806 195365444 /nfs/dbraw/zinc/36/54/44/195365444.db2.gz RPYKHIPWOARPOF-HSZRJFAPSA-N 2 2 452.603 1.519 50 0 JDAALP CC[NH+]1CCN(S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)N2CC[NH+](CC)CC2)CC1 ZINC000016488295 521690258 /nfs/dbraw/zinc/69/02/58/521690258.db2.gz RCFXFMVKMDVOAK-UHFFFAOYSA-N 2 2 480.656 1.492 50 0 JDAALP CC[NH+]1CCN(c2ccc(N3CCC[C@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)nn2)CC1 ZINC000033261563 521698613 /nfs/dbraw/zinc/69/86/13/521698613.db2.gz JHVDDVIBGXLIII-NRFANRHFSA-N 2 2 464.618 1.579 50 0 JDAALP CCn1c2ccccc2n(CC(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c(=O)c1=O ZINC000033068493 523279268 /nfs/dbraw/zinc/27/92/68/523279268.db2.gz KXSCNDTWCJOLOT-UHFFFAOYSA-N 2 2 455.603 1.640 50 0 JDAALP C[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)CC1 ZINC000033033073 523881171 /nfs/dbraw/zinc/88/11/71/523881171.db2.gz AJVXZTLVRSOYLD-UHFFFAOYSA-N 2 2 478.018 1.938 50 0 JDAALP COc1ccc(-c2noc(C[N@@H+]3CCC[C@H](C(=O)NCC[NH+]4CCOCC4)C3)n2)cc1OC ZINC000013367182 555389379 /nfs/dbraw/zinc/38/93/79/555389379.db2.gz FBHOIJAPTVECTE-SFHVURJKSA-N 2 2 459.547 1.414 50 0 JDAALP COc1ccc(-c2noc(C[N@H+]3CCC[C@H](C(=O)NCC[NH+]4CCOCC4)C3)n2)cc1OC ZINC000013367182 555389385 /nfs/dbraw/zinc/38/93/85/555389385.db2.gz FBHOIJAPTVECTE-SFHVURJKSA-N 2 2 459.547 1.414 50 0 JDAALP CC1=[NH+]N(CC[NH+]2CCCCC2)c2nc3c(c(=O)n(CC[NH+]4CCCCC4)c(=O)n3C)n2[C@H]1C ZINC000009707535 555430533 /nfs/dbraw/zinc/43/05/33/555430533.db2.gz PGZOBRYHBUVBEN-IBGZPJMESA-N 3 2 470.622 1.625 50 0 JDAALP C[NH+]1CCN(C(=O)COCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000019841067 555509027 /nfs/dbraw/zinc/50/90/27/555509027.db2.gz JTENCZZKQDUTNJ-UHFFFAOYSA-N 2 2 450.583 1.711 50 0 JDAALP Nc1cc(N)[nH+]c(SCC(=O)Nc2ccccc2NC(=O)CSc2nc(N)cc(N)[nH+]2)n1 ZINC000019926952 555542234 /nfs/dbraw/zinc/54/22/34/555542234.db2.gz OPAVGJVLCRRKOH-UHFFFAOYSA-N 2 2 472.560 1.057 50 0 JDAALP C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288727 555758219 /nfs/dbraw/zinc/75/82/19/555758219.db2.gz NZIKTRXOLJNMMO-UWJYYQICSA-N 2 2 461.607 1.933 50 0 JDAALP C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288718 555758234 /nfs/dbraw/zinc/75/82/34/555758234.db2.gz NZIKTRXOLJNMMO-DYESRHJHSA-N 2 2 461.607 1.933 50 0 JDAALP COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC1 ZINC000020289603 555760844 /nfs/dbraw/zinc/76/08/44/555760844.db2.gz WVAOPPAHHYISKF-XMSQKQJNSA-N 2 2 473.643 1.803 50 0 JDAALP CCOC(=O)[C@H]1CCC[N@@H+](C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)C1 ZINC000011913653 555863662 /nfs/dbraw/zinc/86/36/62/555863662.db2.gz YKARJDFHORWQKE-QFIPXVFZSA-N 2 2 472.630 1.993 50 0 JDAALP CCOC(=O)[C@H]1CCC[N@H+](C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)C1 ZINC000011913653 555863665 /nfs/dbraw/zinc/86/36/65/555863665.db2.gz YKARJDFHORWQKE-QFIPXVFZSA-N 2 2 472.630 1.993 50 0 JDAALP O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1cccc2ccccc21)N1CCC([NH+]2CCOCC2)CC1 ZINC000015077856 555872248 /nfs/dbraw/zinc/87/22/48/555872248.db2.gz JYINHLDUPVGAJC-DEOSSOPVSA-N 2 2 450.583 1.854 50 0 JDAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc2ccccc21)N1CCC([NH+]2CCOCC2)CC1 ZINC000015077856 555872253 /nfs/dbraw/zinc/87/22/53/555872253.db2.gz JYINHLDUPVGAJC-DEOSSOPVSA-N 2 2 450.583 1.854 50 0 JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCCC[NH+](C)C)cc1)[N@H+](C)CC3)OCO2 ZINC000015414734 555906140 /nfs/dbraw/zinc/90/61/40/555906140.db2.gz IYIVPAPHCZFGAR-NRFANRHFSA-N 2 2 493.568 1.658 50 0 biogenic JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCCC[NH+](C)C)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414734 555906142 /nfs/dbraw/zinc/90/61/42/555906142.db2.gz IYIVPAPHCZFGAR-NRFANRHFSA-N 2 2 493.568 1.658 50 0 biogenic JDAALP O=C(c1cccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000015728909 555969025 /nfs/dbraw/zinc/96/90/25/555969025.db2.gz LIQIUBKPRBQSLF-UHFFFAOYSA-N 2 2 457.538 1.796 50 0 JDAALP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCCCN4CC[NH+](C)CC4)CC3)n2)cc1OC ZINC000022937113 555989852 /nfs/dbraw/zinc/98/98/52/555989852.db2.gz JJPZJSVMDUKWNP-UHFFFAOYSA-N 2 2 486.617 1.720 50 0 JDAALP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCCC[NH+]4CCN(C)CC4)CC3)n2)cc1OC ZINC000022937113 555989855 /nfs/dbraw/zinc/98/98/55/555989855.db2.gz JJPZJSVMDUKWNP-UHFFFAOYSA-N 2 2 486.617 1.720 50 0 JDAALP C[C@@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000015868997 556047967 /nfs/dbraw/zinc/04/79/67/556047967.db2.gz OYRAWTYZJPIGBR-GOSISDBHSA-N 2 2 493.095 1.440 50 0 JDAALP C[C@@H]1CCCC[N@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000015868997 556047972 /nfs/dbraw/zinc/04/79/72/556047972.db2.gz OYRAWTYZJPIGBR-GOSISDBHSA-N 2 2 493.095 1.440 50 0 JDAALP Cc1ccc(S(=O)(=O)N(CC[NH+]2CCCCC2)CCS(=O)(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000015869010 556048139 /nfs/dbraw/zinc/04/81/39/556048139.db2.gz NKXPUTGFNMIVJU-UHFFFAOYSA-N 2 2 472.677 1.015 50 0 JDAALP C[N@H+](CC(=O)N1CC[NH+](Cc2ccccc2)CC1)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000023846546 556092094 /nfs/dbraw/zinc/09/20/94/556092094.db2.gz BIMTYHBJKFPDAA-UHFFFAOYSA-N 2 2 486.638 1.484 50 0 JDAALP C[N@@H+](CC(=O)N1CC[NH+](Cc2ccccc2)CC1)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000023846546 556092099 /nfs/dbraw/zinc/09/20/99/556092099.db2.gz BIMTYHBJKFPDAA-UHFFFAOYSA-N 2 2 486.638 1.484 50 0 JDAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3C)CC2)[nH+]1 ZINC000016994425 556198576 /nfs/dbraw/zinc/19/85/76/556198576.db2.gz FKCNKOVHRRNCTJ-UHFFFAOYSA-N 2 2 458.632 1.973 50 0 JDAALP COc1cc(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)c(C)cc1C ZINC000017010309 556200114 /nfs/dbraw/zinc/20/01/14/556200114.db2.gz QNLYTEGQOUAYPB-UHFFFAOYSA-N 2 2 474.631 1.673 50 0 JDAALP O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017169502 556230799 /nfs/dbraw/zinc/23/07/99/556230799.db2.gz ASGCDKJZHZIQQM-XMMPIXPASA-N 2 2 498.603 1.039 50 0 JDAALP CCOc1ccc(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000017308078 556255885 /nfs/dbraw/zinc/25/58/85/556255885.db2.gz TZNRKJASUAAJRP-UHFFFAOYSA-N 2 2 460.604 1.446 50 0 JDAALP O=C1C[C@@H]([NH2+]Cc2ccco2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]Cc3ccco3)C2=O)cc1 ZINC000017995522 556275059 /nfs/dbraw/zinc/27/50/59/556275059.db2.gz XUEJGLJPZLNVGE-WOJBJXKFSA-N 2 2 462.462 1.716 50 0 JDAALP CC1(C)C(=O)N(C[NH+]2CCCCC2)C(=O)N1CN1C(=O)N(C[NH+]2CCCCC2)C(=O)C1(C)C ZINC000027573087 556299609 /nfs/dbraw/zinc/29/96/09/556299609.db2.gz YJUJXWJFEMCJPW-UHFFFAOYSA-N 2 2 462.595 1.916 50 0 JDAALP COc1ccccc1C[N@H+]1CCc2c(C(=O)NCCCn3cc[nH+]c3)c(OC)cc(=O)n2CC1 ZINC000019745637 556365807 /nfs/dbraw/zinc/36/58/07/556365807.db2.gz NAQZAAHCVFOESE-UHFFFAOYSA-N 2 2 465.554 1.940 50 0 JDAALP COc1ccccc1C[N@@H+]1CCc2c(C(=O)NCCCn3cc[nH+]c3)c(OC)cc(=O)n2CC1 ZINC000019745637 556365811 /nfs/dbraw/zinc/36/58/11/556365811.db2.gz NAQZAAHCVFOESE-UHFFFAOYSA-N 2 2 465.554 1.940 50 0 JDAALP Cc1ccc(NC(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)NCCC[NH+]1CCOCC1 ZINC000019799786 556376712 /nfs/dbraw/zinc/37/67/12/556376712.db2.gz MNEPIGYGAZMDLU-UHFFFAOYSA-N 2 2 462.595 1.683 50 0 JDAALP CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056896228 563206162 /nfs/dbraw/zinc/20/61/62/563206162.db2.gz UKESUXSQDIJZPE-QHCPKHFHSA-N 2 2 470.593 1.658 50 0 JDAALP CCn1c2c(C(=O)NCCC[NH+]3CCOCC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835929 569636587 /nfs/dbraw/zinc/63/65/87/569636587.db2.gz WECCNNLZJKZZFN-UHFFFAOYSA-N 2 2 478.597 1.526 50 0 JDAALP CCn1c2c(C(=O)NCCC[NH+]3CCOCC3)cnn2c(=O)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000064835929 569636589 /nfs/dbraw/zinc/63/65/89/569636589.db2.gz WECCNNLZJKZZFN-UHFFFAOYSA-N 2 2 478.597 1.526 50 0 JDAALP CC(C)OC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677814 569642134 /nfs/dbraw/zinc/64/21/34/569642134.db2.gz CCAGCEXBOVIAHU-OAQYLSRUSA-N 2 2 463.623 1.279 50 0 JDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)[nH+]1 ZINC000067613604 569688608 /nfs/dbraw/zinc/68/86/08/569688608.db2.gz JTFMQEQWWCZATJ-UHFFFAOYSA-N 2 2 452.531 1.326 50 0 JDAALP COc1ccc(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)c(OC)c1 ZINC000067601940 569688713 /nfs/dbraw/zinc/68/87/13/569688713.db2.gz QBFQOTSOMNNYPT-UHFFFAOYSA-N 2 2 455.563 1.908 50 0 JDAALP Cc1ccc(C(=O)N(CC[NH+]2CCN(c3ccccc3)CC2)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000035512155 569698499 /nfs/dbraw/zinc/69/84/99/569698499.db2.gz ONRXCQOCZVLRDM-UHFFFAOYSA-N 2 2 499.681 1.494 50 0 JDAALP CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[N@@H+]2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 ZINC000072240535 569701087 /nfs/dbraw/zinc/70/10/87/569701087.db2.gz BTXTUSMMHSZBPV-JBACZVJFSA-N 2 2 475.634 1.967 50 0 JDAALP CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[N@H+]2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 ZINC000072240535 569701088 /nfs/dbraw/zinc/70/10/88/569701088.db2.gz BTXTUSMMHSZBPV-JBACZVJFSA-N 2 2 475.634 1.967 50 0 JDAALP CCC[NH+]1CCN(CCCNC(=O)C[C@H](C(=O)N2CCc3ccccc32)n2cc[nH+]c2)CC1 ZINC000020684191 195204886 /nfs/dbraw/zinc/20/48/86/195204886.db2.gz WBTFSLIYWGFVEM-HSZRJFAPSA-N 2 2 452.603 1.938 50 0 JDAALP Cc1ccc(NC(=O)N2CC[NH+](CC(C)(C)O)CC2)cc1NC(=O)N1CC[NH+](CC(C)(C)O)CC1 ZINC000058248791 195375296 /nfs/dbraw/zinc/37/52/96/195375296.db2.gz HCENVLFABLCWPU-UHFFFAOYSA-N 2 2 490.649 1.836 50 0 JDAALP CC(C)Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045944211 519440369 /nfs/dbraw/zinc/44/03/69/519440369.db2.gz QDKGSCACZBQGQA-UHFFFAOYSA-N 2 2 480.675 1.420 50 0 JDAALP CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccccc3C)c2)CC1 ZINC000033033488 521670322 /nfs/dbraw/zinc/67/03/22/521670322.db2.gz PRGDCOXKJAMUIL-UHFFFAOYSA-N 2 2 471.627 1.983 50 0 JDAALP Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)c1 ZINC000033033198 524191895 /nfs/dbraw/zinc/19/18/95/524191895.db2.gz WURIOUALTKHXID-UHFFFAOYSA-N 2 2 471.627 1.901 50 0 JDAALP Cc1cc(C)c(S(=O)(=O)N(CCC[NH+]2CCOCC2)CCC(=O)N2CC[NH2+]CC2)cc1C ZINC000045944218 524316196 /nfs/dbraw/zinc/31/61/96/524316196.db2.gz LZRZOYQEQMWXQL-UHFFFAOYSA-N 2 2 466.648 1.147 50 0 JDAALP Cc1cc(C)c(S(=O)(=O)N(CCC[NH+]2CCOCC2)CCC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000045944196 524316957 /nfs/dbraw/zinc/31/69/57/524316957.db2.gz SHOYDDWUJFRTBM-UHFFFAOYSA-N 2 2 466.648 1.147 50 0 JDAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH+]3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000014981325 526320927 /nfs/dbraw/zinc/32/09/27/526320927.db2.gz JXOIXOHGNHUTBR-UHFFFAOYSA-N 2 2 479.629 1.330 50 0 JDAALP O[C@@H](COc1ccc(-c2ccc(OC[C@@H](O)C[NH+]3CCOCC3)cc2)cc1)C[NH+]1CCOCC1 ZINC000012374704 527659460 /nfs/dbraw/zinc/65/94/60/527659460.db2.gz ZUKCWYCTTFAQNZ-PSWAGMNNSA-N 2 2 472.582 1.497 50 0 JDAALP COc1ccc(-c2noc(C[N@@H+]3CCC[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)n2)cc1OC ZINC000013367179 555389480 /nfs/dbraw/zinc/38/94/80/555389480.db2.gz FBHOIJAPTVECTE-GOSISDBHSA-N 2 2 459.547 1.414 50 0 JDAALP COc1ccc(-c2noc(C[N@H+]3CCC[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)n2)cc1OC ZINC000013367179 555389482 /nfs/dbraw/zinc/38/94/82/555389482.db2.gz FBHOIJAPTVECTE-GOSISDBHSA-N 2 2 459.547 1.414 50 0 JDAALP CC1=[NH+]N(CC[NH+]2CCCCC2)c2nc3c(c(=O)n(CC[NH+]4CCCCC4)c(=O)n3C)n2C1 ZINC000009707516 555430640 /nfs/dbraw/zinc/43/06/40/555430640.db2.gz MGRPUCGXXWQVIO-UHFFFAOYSA-N 3 2 456.595 1.064 50 0 JDAALP C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000009715424 555447579 /nfs/dbraw/zinc/44/75/79/555447579.db2.gz RLVLWWQZDKQYGT-OAQYLSRUSA-N 2 2 485.560 1.212 50 0 JDAALP COc1ccc(C[N@H+]2CCc3c(C(=O)N4CC[NH+](C)CC4)c(OC)cc(=O)n3CC2)c(OC)c1 ZINC000019837761 555507803 /nfs/dbraw/zinc/50/78/03/555507803.db2.gz LXEBQNDCHUSCSW-UHFFFAOYSA-N 2 2 470.570 1.320 50 0 JDAALP COc1ccc(C[N@@H+]2CCc3c(C(=O)N4CC[NH+](C)CC4)c(OC)cc(=O)n3CC2)c(OC)c1 ZINC000019837761 555507806 /nfs/dbraw/zinc/50/78/06/555507806.db2.gz LXEBQNDCHUSCSW-UHFFFAOYSA-N 2 2 470.570 1.320 50 0 JDAALP O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000009828858 555526898 /nfs/dbraw/zinc/52/68/98/555526898.db2.gz ZLNCLTWQSNLMKN-OAQYLSRUSA-N 2 2 450.543 1.662 50 0 JDAALP COC(=O)CC[C@H]1C[N@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC[C@H]1[NH+]1CCOCC1 ZINC000020149160 555664679 /nfs/dbraw/zinc/66/46/79/555664679.db2.gz JPBJLROXUFDCAE-NZQKXSOJSA-N 2 2 456.587 1.960 50 0 JDAALP COC(=O)CC[C@H]1C[N@@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC[C@H]1[NH+]1CCOCC1 ZINC000020149160 555664684 /nfs/dbraw/zinc/66/46/84/555664684.db2.gz JPBJLROXUFDCAE-NZQKXSOJSA-N 2 2 456.587 1.960 50 0 JDAALP Cc1cc(=O)c(C(=O)N2CC[NH+](C)CC2)c(Cc2cccc(F)c2)n1CCC[NH+]1CCOCC1 ZINC000020272126 555749285 /nfs/dbraw/zinc/74/92/85/555749285.db2.gz PUQCWWWJMYWCMK-UHFFFAOYSA-N 2 2 470.589 1.997 50 0 JDAALP C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CCN(c3cccc[nH+]3)CC2)(c2cccc(F)c2)C1=O ZINC000011975520 555875579 /nfs/dbraw/zinc/87/55/79/555875579.db2.gz IMHRVTRZBSJZPT-RUZDIDTESA-N 2 2 467.545 1.518 50 0 JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CC[NH+](C)CC4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414748 555906174 /nfs/dbraw/zinc/90/61/74/555906174.db2.gz YCNZDDKPUKKUQJ-NRFANRHFSA-N 2 2 491.552 1.365 50 0 biogenic JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CC[NH+](C)CC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414748 555906175 /nfs/dbraw/zinc/90/61/75/555906175.db2.gz YCNZDDKPUKKUQJ-NRFANRHFSA-N 2 2 491.552 1.365 50 0 biogenic JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NCC[NH+](C)C)c1)[N@H+](C)CC3)OCO2 ZINC000015415431 555907338 /nfs/dbraw/zinc/90/73/38/555907338.db2.gz VEZYNSDLHDYLRQ-HXUWFJFHSA-N 2 2 479.541 1.268 50 0 biogenic JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NCC[NH+](C)C)c1)[N@@H+](C)CC3)OCO2 ZINC000015415431 555907340 /nfs/dbraw/zinc/90/73/40/555907340.db2.gz VEZYNSDLHDYLRQ-HXUWFJFHSA-N 2 2 479.541 1.268 50 0 biogenic JDAALP CC[NH+]1CCN(C(=O)[C@@H](C)[NH+]2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)CC1 ZINC000022912223 555967540 /nfs/dbraw/zinc/96/75/40/555967540.db2.gz BEXKUUZZQLJWNT-QGZVFWFLSA-N 2 2 472.659 1.534 50 0 JDAALP COc1cc(C(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc(OC)c1OC ZINC000015838378 556021902 /nfs/dbraw/zinc/02/19/02/556021902.db2.gz BGNGAZBJYRSNJZ-UHFFFAOYSA-N 2 2 470.574 1.525 50 0 JDAALP CC[N@@H+]1CCC[C@@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)cc1C ZINC000015868946 556047557 /nfs/dbraw/zinc/04/75/57/556047557.db2.gz XNWBFBHSZVQGPN-HXUWFJFHSA-N 2 2 472.677 1.013 50 0 JDAALP CC[N@H+]1CCC[C@@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)cc1C ZINC000015868946 556047561 /nfs/dbraw/zinc/04/75/61/556047561.db2.gz XNWBFBHSZVQGPN-HXUWFJFHSA-N 2 2 472.677 1.013 50 0 JDAALP O=S(=O)(CCN(CC[NH+]1CCCCC1)S(=O)(=O)c1ccc2c(c1)CCCC2)N1CC[NH2+]CC1 ZINC000015869009 556048010 /nfs/dbraw/zinc/04/80/10/556048010.db2.gz VAXZDYHMLQWGBJ-UHFFFAOYSA-N 2 2 498.715 1.277 50 0 JDAALP Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000015869006 556048115 /nfs/dbraw/zinc/04/81/15/556048115.db2.gz KMYAXCQUKNOBRP-NRFANRHFSA-N 2 2 486.704 1.404 50 0 JDAALP Cc1ccc(S(=O)(=O)N(CC[N@@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000015869006 556048117 /nfs/dbraw/zinc/04/81/17/556048117.db2.gz KMYAXCQUKNOBRP-NRFANRHFSA-N 2 2 486.704 1.404 50 0 JDAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)[nH+]1 ZINC000017012877 556203114 /nfs/dbraw/zinc/20/31/14/556203114.db2.gz NGXZDQZFUCTZNL-UHFFFAOYSA-N 2 2 450.996 1.701 50 0 JDAALP COc1cccc(OC)c1C[N@H+]1CCc2c(C(=O)NCCCn3cc[nH+]c3)c(OC)cc(=O)n2CC1 ZINC000019800248 556377163 /nfs/dbraw/zinc/37/71/63/556377163.db2.gz VSVBLANDTIKJEO-UHFFFAOYSA-N 2 2 495.580 1.949 50 0 JDAALP COc1cccc(OC)c1C[N@@H+]1CCc2c(C(=O)NCCCn3cc[nH+]c3)c(OC)cc(=O)n2CC1 ZINC000019800248 556377167 /nfs/dbraw/zinc/37/71/67/556377167.db2.gz VSVBLANDTIKJEO-UHFFFAOYSA-N 2 2 495.580 1.949 50 0 JDAALP O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000008684732 562952220 /nfs/dbraw/zinc/95/22/20/562952220.db2.gz MUTPCAMIJPQZPN-HSZRJFAPSA-N 2 2 461.570 1.464 50 0 JDAALP O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000008684730 562952241 /nfs/dbraw/zinc/95/22/41/562952241.db2.gz MUTPCAMIJPQZPN-QHCPKHFHSA-N 2 2 461.570 1.464 50 0 JDAALP COc1ccccc1N1CC[NH+]([C@@H](CNC(=O)C(=O)NCCC[NH+](C)C)c2cccnc2)CC1 ZINC000056896191 563206184 /nfs/dbraw/zinc/20/61/84/563206184.db2.gz SKXVNCRSOXNOAD-QFIPXVFZSA-N 2 2 468.602 1.138 50 0 JDAALP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000063627658 569615672 /nfs/dbraw/zinc/61/56/72/569615672.db2.gz GXLQQDUHQITCRA-UHFFFAOYSA-N 2 2 465.645 1.982 50 0 JDAALP COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1C ZINC000033318529 569623317 /nfs/dbraw/zinc/62/33/17/569623317.db2.gz HBOAZRHBJRLTOI-UHFFFAOYSA-N 2 2 460.604 1.365 50 0 JDAALP CC(C)[N@H+](C)C[C@H](O)CN1CCN(Cc2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)co2)CC1 ZINC000034677624 569642032 /nfs/dbraw/zinc/64/20/32/569642032.db2.gz LYLPQKKSMGKERL-DEOSSOPVSA-N 2 2 498.672 1.451 50 0 JDAALP CC(C)[N@@H+](C)C[C@H](O)CN1CCN(Cc2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)co2)CC1 ZINC000034677624 569642033 /nfs/dbraw/zinc/64/20/33/569642033.db2.gz LYLPQKKSMGKERL-DEOSSOPVSA-N 2 2 498.672 1.451 50 0 JDAALP O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@@H]1C[N@H+](C[C@@H](O)Cc2ccccc2)CCO1 ZINC000034691627 569646041 /nfs/dbraw/zinc/64/60/41/569646041.db2.gz MPGCBOVYJCOEFL-UIOOFZCWSA-N 2 2 467.610 1.765 50 0 JDAALP O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@@H]1C[N@@H+](C[C@@H](O)Cc2ccccc2)CCO1 ZINC000034691627 569646043 /nfs/dbraw/zinc/64/60/43/569646043.db2.gz MPGCBOVYJCOEFL-UIOOFZCWSA-N 2 2 467.610 1.765 50 0 JDAALP C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)[nH+]cn2)CC1 ZINC000072117293 569699674 /nfs/dbraw/zinc/69/96/74/569699674.db2.gz XBRXWGBXEPPEPR-UHFFFAOYSA-N 2 2 470.521 1.758 50 0 JDAALP O=c1cc(C[NH+]2CCN(c3ccccc3F)CC2)nc(N2CC[NH+](Cc3ccncc3)CC2)[nH]1 ZINC000035926914 569730041 /nfs/dbraw/zinc/73/00/41/569730041.db2.gz SGYLRICWBVMMDX-UHFFFAOYSA-N 2 2 463.561 1.948 50 0 JDAALP O=C1C[C@H]([NH2+]Cc2ccco2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccco3)C2=O)cc1 ZINC000100580991 569765289 /nfs/dbraw/zinc/76/52/89/569765289.db2.gz XUEJGLJPZLNVGE-PMACEKPBSA-N 2 2 462.462 1.716 50 0 JDAALP COc1cccc([C@@]2(CC(=O)N3CCN(c4cccc[nH+]4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299760426 570174569 /nfs/dbraw/zinc/17/45/69/570174569.db2.gz HLNYMHPVNXILHH-AREMUKBSSA-N 2 2 479.581 1.387 50 0 JDAALP CCC[NH+]1CCN(CCCNC(=O)C[C@@H](C(=O)N2CCc3ccccc32)n2cc[nH+]c2)CC1 ZINC000020684184 195204916 /nfs/dbraw/zinc/20/49/16/195204916.db2.gz WBTFSLIYWGFVEM-QHCPKHFHSA-N 2 2 452.603 1.938 50 0 JDAALP COc1cccc(C[N@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)c1 ZINC000020905934 195245074 /nfs/dbraw/zinc/24/50/74/195245074.db2.gz BHDZRKCMKMCATA-UHFFFAOYSA-N 2 2 465.554 1.940 50 0 JDAALP COc1cccc(C[N@@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)c1 ZINC000020905934 195245077 /nfs/dbraw/zinc/24/50/77/195245077.db2.gz BHDZRKCMKMCATA-UHFFFAOYSA-N 2 2 465.554 1.940 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[NH+](CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000058298248 195376295 /nfs/dbraw/zinc/37/62/95/195376295.db2.gz XKNQTAUMAYCPTD-FCHUYYIVSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[NH+](CC(=O)NC[C@@H]3C[N@@H+](CC(C)C)CCO3)C2)cc1 ZINC000058298248 195376297 /nfs/dbraw/zinc/37/62/97/195376297.db2.gz XKNQTAUMAYCPTD-FCHUYYIVSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@@H+](CC(=O)NC[C@@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000058298248 195376299 /nfs/dbraw/zinc/37/62/99/195376299.db2.gz XKNQTAUMAYCPTD-FCHUYYIVSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@H+](CC(=O)NC[C@@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000058298248 195376303 /nfs/dbraw/zinc/37/63/03/195376303.db2.gz XKNQTAUMAYCPTD-FCHUYYIVSA-N 2 2 480.675 1.458 50 0 JDAALP CC[NH+]1CCN(c2ccc(N3CCC[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)nn2)CC1 ZINC000033261562 521698311 /nfs/dbraw/zinc/69/83/11/521698311.db2.gz JHVDDVIBGXLIII-OAQYLSRUSA-N 2 2 464.618 1.579 50 0 JDAALP CCn1c(N2CCC[C@@H](C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)cc(=O)n(C)c1=O ZINC000035455361 523210283 /nfs/dbraw/zinc/21/02/83/523210283.db2.gz HEBIOCNCUYZCEA-OAQYLSRUSA-N 2 2 488.677 1.240 50 0 JDAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(O)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014994099 523318551 /nfs/dbraw/zinc/31/85/51/523318551.db2.gz TWNDFUBQXPTSCY-JOCHJYFZSA-N 2 2 466.582 1.939 50 0 JDAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(O)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014994099 523318559 /nfs/dbraw/zinc/31/85/59/523318559.db2.gz TWNDFUBQXPTSCY-JOCHJYFZSA-N 2 2 466.582 1.939 50 0 JDAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccn3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000012279954 523319217 /nfs/dbraw/zinc/31/92/17/523319217.db2.gz ZCKIYDLDTWKXCE-NRFANRHFSA-N 2 2 451.571 1.629 50 0 JDAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccn3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000012279954 523319226 /nfs/dbraw/zinc/31/92/26/523319226.db2.gz ZCKIYDLDTWKXCE-NRFANRHFSA-N 2 2 451.571 1.629 50 0 JDAALP CN1CC[NH+](CCCN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000045966901 523894745 /nfs/dbraw/zinc/89/47/45/523894745.db2.gz RVYMFQHYHNNRIO-UHFFFAOYSA-N 2 2 457.663 1.886 50 0 JDAALP CCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033447 524015239 /nfs/dbraw/zinc/01/52/39/524015239.db2.gz KZVXTBXZTUJGEK-UHFFFAOYSA-N 2 2 471.627 1.847 50 0 JDAALP COc1cccc(C[N@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)c1OC ZINC000014985324 525953989 /nfs/dbraw/zinc/95/39/89/525953989.db2.gz IZEUUNFSDFJHFS-UHFFFAOYSA-N 2 2 495.580 1.949 50 0 JDAALP COc1cccc(C[N@@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)c1OC ZINC000014985324 525953998 /nfs/dbraw/zinc/95/39/98/525953998.db2.gz IZEUUNFSDFJHFS-UHFFFAOYSA-N 2 2 495.580 1.949 50 0 JDAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)C1CCN(c2ccc3nncn3n2)CC1 ZINC000033260454 527660383 /nfs/dbraw/zinc/66/03/83/527660383.db2.gz QDXMRQRZSVYCAI-UHFFFAOYSA-N 2 2 454.623 1.797 50 0 JDAALP CC1=[NH+]N(CC[NH+]2CCCCC2)c2nc3c(c(=O)n(CC[NH+]4CCCCC4)c(=O)n3C)n2[C@@H]1C ZINC000009707534 555430649 /nfs/dbraw/zinc/43/06/49/555430649.db2.gz PGZOBRYHBUVBEN-LJQANCHMSA-N 3 2 470.622 1.625 50 0 JDAALP O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000009829582 555528161 /nfs/dbraw/zinc/52/81/61/555528161.db2.gz NLGCNBDOEZBNPB-QFIPXVFZSA-N 2 2 487.576 1.237 50 0 JDAALP C[C@@H]1C[NH+](C[C@H](O)COc2ccc(OC[C@H](O)C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@H](C)O1 ZINC000013602387 555530350 /nfs/dbraw/zinc/53/03/50/555530350.db2.gz ZBCDBDFHHQCSJQ-OBHIHTNZSA-N 2 2 452.592 1.384 50 0 JDAALP C[C@@H]1C[NH+](C[C@H](O)COc2ccc(OC[C@H](O)C[N@H+]3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@H](C)O1 ZINC000013602387 555530351 /nfs/dbraw/zinc/53/03/51/555530351.db2.gz ZBCDBDFHHQCSJQ-OBHIHTNZSA-N 2 2 452.592 1.384 50 0 JDAALP C[C@@H]1C[NH+](C[C@@H](O)COc2ccc(OC[C@@H](O)C[N@H+]3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@H](C)O1 ZINC000013602387 555530352 /nfs/dbraw/zinc/53/03/52/555530352.db2.gz ZBCDBDFHHQCSJQ-OBHIHTNZSA-N 2 2 452.592 1.384 50 0 JDAALP C[C@@H]1C[NH+](C[C@@H](O)COc2ccc(OC[C@@H](O)C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@H](C)O1 ZINC000013602387 555530353 /nfs/dbraw/zinc/53/03/53/555530353.db2.gz ZBCDBDFHHQCSJQ-OBHIHTNZSA-N 2 2 452.592 1.384 50 0 JDAALP Cc1cc(NC(=O)CSc2nc(N)cc(N)[nH+]2)ccc1NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000019957139 555572020 /nfs/dbraw/zinc/57/20/20/555572020.db2.gz HMWULCCNOBRAIP-UHFFFAOYSA-N 2 2 486.587 1.365 50 0 JDAALP C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020288990 555759351 /nfs/dbraw/zinc/75/93/51/555759351.db2.gz JPKUFDMYNRZSTQ-UWJYYQICSA-N 2 2 461.607 1.933 50 0 JDAALP C[NH+]1CCN(C(=O)CSc2nc3ccccc3nc2SCC(=O)N2CC[NH+](C)CC2)CC1 ZINC000020347294 555779729 /nfs/dbraw/zinc/77/97/29/555779729.db2.gz BBBMQXJLTZOLNS-UHFFFAOYSA-N 2 2 474.656 1.362 50 0 JDAALP Cn1ccnc1C[N@H+]1C[C@H](C(=O)NCCC[NH+]2CCOCC2)C[C@H](COc2cccc(F)c2)C1 ZINC000014540245 555830409 /nfs/dbraw/zinc/83/04/09/555830409.db2.gz ODANTYXIYTVZSD-LEWJYISDSA-N 2 2 473.593 1.915 50 0 JDAALP Cn1ccnc1C[N@@H+]1C[C@H](C(=O)NCCC[NH+]2CCOCC2)C[C@H](COc2cccc(F)c2)C1 ZINC000014540245 555830412 /nfs/dbraw/zinc/83/04/12/555830412.db2.gz ODANTYXIYTVZSD-LEWJYISDSA-N 2 2 473.593 1.915 50 0 JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N4CC[NH2+]CC4)c1)[N@H+](C)CC3)OCO2 ZINC000015415370 555907322 /nfs/dbraw/zinc/90/73/22/555907322.db2.gz SVOJDGZEHFMELB-FQEVSTJZSA-N 2 2 477.525 1.022 50 0 biogenic JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N4CC[NH2+]CC4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415370 555907325 /nfs/dbraw/zinc/90/73/25/555907325.db2.gz SVOJDGZEHFMELB-FQEVSTJZSA-N 2 2 477.525 1.022 50 0 biogenic JDAALP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)n2)cc1OC ZINC000015726318 555964311 /nfs/dbraw/zinc/96/43/11/555964311.db2.gz RPDVKAXUIFHBFI-UHFFFAOYSA-N 2 2 459.547 1.414 50 0 JDAALP CC[NH+](CC)CCNC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000015961357 556092873 /nfs/dbraw/zinc/09/28/73/556092873.db2.gz MVMFNAGGGCUHQV-UHFFFAOYSA-N 2 2 455.694 1.605 50 0 JDAALP Cc1cc(N2CC[NH+](CCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000024881159 556162102 /nfs/dbraw/zinc/16/21/02/556162102.db2.gz PEWBULGVQWLYJI-UHFFFAOYSA-N 2 2 457.579 1.706 50 0 JDAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[nH+]1 ZINC000017012720 556202734 /nfs/dbraw/zinc/20/27/34/556202734.db2.gz RGYDWAQEXVGYDL-UHFFFAOYSA-N 2 2 450.996 1.701 50 0 JDAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)[nH+]1 ZINC000017012923 556203047 /nfs/dbraw/zinc/20/30/47/556203047.db2.gz LNJIPTRHJHHMMX-UHFFFAOYSA-N 2 2 450.996 1.701 50 0 JDAALP C[NH+]1CCN(CC(=O)Nc2ccc(Oc3ccc(NC(=O)CN4CC[NH+](C)CC4)cc3)cc2)CC1 ZINC000025389198 556211604 /nfs/dbraw/zinc/21/16/04/556211604.db2.gz XUWXLGAUFFSPSY-UHFFFAOYSA-N 2 2 480.613 1.851 50 0 JDAALP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCCC[NH+]4CCOCC4)CC3)n2)cc1OC ZINC000030981560 556390609 /nfs/dbraw/zinc/39/06/09/556390609.db2.gz QYFPDHJRRYMFRM-UHFFFAOYSA-N 2 2 473.574 1.804 50 0 JDAALP COc1ccccc1N1CC[NH+]([C@H](CNC(=O)C(=O)NCCC[NH+](C)C)c2cccnc2)CC1 ZINC000056896193 563206186 /nfs/dbraw/zinc/20/61/86/563206186.db2.gz SKXVNCRSOXNOAD-JOCHJYFZSA-N 2 2 468.602 1.138 50 0 JDAALP Cn1c2c(C(=O)N3CCN(c4cccc[nH+]4)CC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064836112 569636820 /nfs/dbraw/zinc/63/68/20/569636820.db2.gz NSBBZLWNMRRUNS-UHFFFAOYSA-N 2 2 483.576 1.949 50 0 JDAALP Cn1c2c(C(=O)N3CCN(c4cccc[nH+]4)CC3)cnn2c(=O)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000064836112 569636821 /nfs/dbraw/zinc/63/68/21/569636821.db2.gz NSBBZLWNMRRUNS-UHFFFAOYSA-N 2 2 483.576 1.949 50 0 JDAALP Cc1nc2ccc(S(=O)(=O)N3CCN(c4cc(N5CC[NH+](C)CC5)nc(C)[nH+]4)CC3)cc2s1 ZINC000065362681 569675286 /nfs/dbraw/zinc/67/52/86/569675286.db2.gz YIEGXGIJEZCZTD-UHFFFAOYSA-N 2 2 487.655 1.966 50 0 JDAALP CN1CC[NH+](CCCN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2cccc(Br)c2)CC1 ZINC000035421998 569692312 /nfs/dbraw/zinc/69/23/12/569692312.db2.gz PLDXEDDLXIOGPR-UHFFFAOYSA-N 2 2 480.451 1.351 50 0 JDAALP Cc1ccccc1C(=O)N(CC[NH+]1CCN(c2ccccc2)CC1)CCS(=O)(=O)N1CC[NH2+]CC1 ZINC000035512158 569698450 /nfs/dbraw/zinc/69/84/50/569698450.db2.gz XXTHWQBKUJPHSL-UHFFFAOYSA-N 2 2 499.681 1.494 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@H]2CCC[NH+](CC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000106183723 569853848 /nfs/dbraw/zinc/85/38/48/569853848.db2.gz XKNQTAUMAYCPTD-YADHBBJMSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@H]2CCC[NH+](CC(=O)NC[C@H]3C[N@@H+](CC(C)C)CCO3)C2)cc1 ZINC000106183723 569853849 /nfs/dbraw/zinc/85/38/49/569853849.db2.gz XKNQTAUMAYCPTD-YADHBBJMSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@@H+](CC(=O)NC[C@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000106183723 569853850 /nfs/dbraw/zinc/85/38/50/569853850.db2.gz XKNQTAUMAYCPTD-YADHBBJMSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@H+](CC(=O)NC[C@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000106183723 569853851 /nfs/dbraw/zinc/85/38/51/569853851.db2.gz XKNQTAUMAYCPTD-YADHBBJMSA-N 2 2 480.675 1.458 50 0 JDAALP O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@H]1C[N@H+](C[C@@H](O)Cc2ccccc2)CCO1 ZINC000169680478 569870425 /nfs/dbraw/zinc/87/04/25/569870425.db2.gz MPGCBOVYJCOEFL-IZZNHLLZSA-N 2 2 467.610 1.765 50 0 JDAALP O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@H]1C[N@@H+](C[C@@H](O)Cc2ccccc2)CCO1 ZINC000169680478 569870426 /nfs/dbraw/zinc/87/04/26/569870426.db2.gz MPGCBOVYJCOEFL-IZZNHLLZSA-N 2 2 467.610 1.765 50 0 JDAALP COc1cccc([C@]2(CC(=O)N3CCN(c4cccc[nH+]4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299760428 570174503 /nfs/dbraw/zinc/17/45/03/570174503.db2.gz HLNYMHPVNXILHH-SANMLTNESA-N 2 2 479.581 1.387 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@H]2CCC[NH+](CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000058298255 195376391 /nfs/dbraw/zinc/37/63/91/195376391.db2.gz XKNQTAUMAYCPTD-FGZHOGPDSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@H]2CCC[NH+](CC(=O)NC[C@@H]3C[N@@H+](CC(C)C)CCO3)C2)cc1 ZINC000058298255 195376394 /nfs/dbraw/zinc/37/63/94/195376394.db2.gz XKNQTAUMAYCPTD-FGZHOGPDSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@@H+](CC(=O)NC[C@@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000058298255 195376396 /nfs/dbraw/zinc/37/63/96/195376396.db2.gz XKNQTAUMAYCPTD-FGZHOGPDSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@H+](CC(=O)NC[C@@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000058298255 195376398 /nfs/dbraw/zinc/37/63/98/195376398.db2.gz XKNQTAUMAYCPTD-FGZHOGPDSA-N 2 2 480.675 1.458 50 0 JDAALP CCn1c(N2CCC[C@H](C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)cc(=O)n(C)c1=O ZINC000035455354 523210513 /nfs/dbraw/zinc/21/05/13/523210513.db2.gz HEBIOCNCUYZCEA-NRFANRHFSA-N 2 2 488.677 1.240 50 0 JDAALP C[N@@H+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2cc4c(cc2Cl)OCO4)CC3)C1 ZINC000014888813 523836709 /nfs/dbraw/zinc/83/67/09/523836709.db2.gz IJLOPFDAYZARIG-INIZCTEOSA-N 2 2 474.993 1.719 50 0 JDAALP C[N@H+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2cc4c(cc2Cl)OCO4)CC3)C1 ZINC000014888813 523836713 /nfs/dbraw/zinc/83/67/13/523836713.db2.gz IJLOPFDAYZARIG-INIZCTEOSA-N 2 2 474.993 1.719 50 0 JDAALP C[NH+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[N@@H+](Cc2cc4c(cc2Cl)OCO4)CC3)C1 ZINC000014888813 523836715 /nfs/dbraw/zinc/83/67/15/523836715.db2.gz IJLOPFDAYZARIG-INIZCTEOSA-N 2 2 474.993 1.719 50 0 JDAALP C[NH+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[N@H+](Cc2cc4c(cc2Cl)OCO4)CC3)C1 ZINC000014888813 523836716 /nfs/dbraw/zinc/83/67/16/523836716.db2.gz IJLOPFDAYZARIG-INIZCTEOSA-N 2 2 474.993 1.719 50 0 JDAALP Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)N2CC[NH+](C)CC2)ccc1N1CC[NH2+]CC1 ZINC000033033486 525333564 /nfs/dbraw/zinc/33/35/64/525333564.db2.gz NUOPYONSLLJTRX-UHFFFAOYSA-N 2 2 457.600 1.593 50 0 JDAALP Cc1noc(C)c1CC(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000014981697 526478421 /nfs/dbraw/zinc/47/84/21/526478421.db2.gz QLNSDYSJOQFQNH-JOCHJYFZSA-N 2 2 483.613 1.768 50 0 JDAALP Cc1noc(C)c1CC(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000014981697 526478428 /nfs/dbraw/zinc/47/84/28/526478428.db2.gz QLNSDYSJOQFQNH-JOCHJYFZSA-N 2 2 483.613 1.768 50 0 JDAALP Cc1noc(C)c1CC(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000014981694 526479375 /nfs/dbraw/zinc/47/93/75/526479375.db2.gz QLNSDYSJOQFQNH-QFIPXVFZSA-N 2 2 483.613 1.768 50 0 JDAALP Cc1noc(C)c1CC(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000014981694 526479377 /nfs/dbraw/zinc/47/93/77/526479377.db2.gz QLNSDYSJOQFQNH-QFIPXVFZSA-N 2 2 483.613 1.768 50 0 JDAALP O=C(COc1ccccc1)N1CC[NH+]([C@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1 ZINC000036256143 526982726 /nfs/dbraw/zinc/98/27/26/526982726.db2.gz NXJKPNYVYPTICI-VWLOTQADSA-N 2 2 472.630 1.607 50 0 JDAALP COc1cc(C[NH+]2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)cc(Br)c1O ZINC000009850261 555552857 /nfs/dbraw/zinc/55/28/57/555552857.db2.gz NILMVMRUXAUMSY-UHFFFAOYSA-N 2 2 456.381 1.824 50 0 JDAALP C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020288978 555759301 /nfs/dbraw/zinc/75/93/01/555759301.db2.gz JPKUFDMYNRZSTQ-DYESRHJHSA-N 2 2 461.607 1.933 50 0 JDAALP COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC1 ZINC000020289599 555760893 /nfs/dbraw/zinc/76/08/93/555760893.db2.gz WVAOPPAHHYISKF-GCJKJVERSA-N 2 2 473.643 1.803 50 0 JDAALP CCOC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)C1 ZINC000011913652 555863460 /nfs/dbraw/zinc/86/34/60/555863460.db2.gz YKARJDFHORWQKE-JOCHJYFZSA-N 2 2 472.630 1.993 50 0 JDAALP CCOC(=O)[C@@H]1CCC[N@H+](C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)C1 ZINC000011913652 555863464 /nfs/dbraw/zinc/86/34/64/555863464.db2.gz YKARJDFHORWQKE-JOCHJYFZSA-N 2 2 472.630 1.993 50 0 JDAALP O=C(NCCCNC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000022064261 555868601 /nfs/dbraw/zinc/86/86/01/555868601.db2.gz ZSQCIDYQCFWVBO-UHFFFAOYSA-N 2 2 480.609 1.901 50 0 JDAALP COc1ccc(OC)c(C[N@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)c1 ZINC000023128443 556017574 /nfs/dbraw/zinc/01/75/74/556017574.db2.gz RJGPGKWCMOZFRM-UHFFFAOYSA-N 2 2 495.580 1.949 50 0 JDAALP COc1ccc(OC)c(C[N@@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)c1 ZINC000023128443 556017577 /nfs/dbraw/zinc/01/75/77/556017577.db2.gz RJGPGKWCMOZFRM-UHFFFAOYSA-N 2 2 495.580 1.949 50 0 JDAALP COc1cc(C(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc(OC)c1OC ZINC000017012225 556202072 /nfs/dbraw/zinc/20/20/72/556202072.db2.gz OMTGRUJVIWNCLY-UHFFFAOYSA-N 2 2 470.574 1.525 50 0 JDAALP CC[NH+](CC)CCNC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056896229 563206175 /nfs/dbraw/zinc/20/61/75/563206175.db2.gz UKESUXSQDIJZPE-HSZRJFAPSA-N 2 2 470.593 1.658 50 0 JDAALP Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1C ZINC000033318521 569623370 /nfs/dbraw/zinc/62/33/70/569623370.db2.gz IWFHPSYGHCIMDC-UHFFFAOYSA-N 2 2 458.632 1.973 50 0 JDAALP CC(C)OC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677815 569642173 /nfs/dbraw/zinc/64/21/73/569642173.db2.gz CCAGCEXBOVIAHU-NRFANRHFSA-N 2 2 463.623 1.279 50 0 JDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)[nH+]1 ZINC000065364583 569675369 /nfs/dbraw/zinc/67/53/69/569675369.db2.gz CLROOVLPJPESBT-UHFFFAOYSA-N 2 2 450.996 1.701 50 0 JDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)[nH+]1 ZINC000067613845 569688747 /nfs/dbraw/zinc/68/87/47/569688747.db2.gz GJUASZAYFHSTKI-UHFFFAOYSA-N 2 2 452.531 1.326 50 0 JDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)[nH+]1 ZINC000067629749 569688987 /nfs/dbraw/zinc/68/89/87/569688987.db2.gz KWIPSBFLSQLLFX-UHFFFAOYSA-N 2 2 452.531 1.326 50 0 JDAALP CN1CC[NH+](CCCN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(Br)cc2)CC1 ZINC000035421995 569692381 /nfs/dbraw/zinc/69/23/81/569692381.db2.gz PLWXXOBSMKWOCN-UHFFFAOYSA-N 2 2 480.451 1.351 50 0 JDAALP Cc1nc(N2CC[NH+](C)CC2)ncc1-c1cc(=O)[nH]c(N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000036235695 569757662 /nfs/dbraw/zinc/75/76/62/569757662.db2.gz DCUWDIXEUJPPDI-UHFFFAOYSA-N 2 2 460.586 1.609 50 0 JDAALP O=C1C[C@@H]([NH2+]Cc2cccnc2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]Cc3cccnc3)C2=O)cc1 ZINC000100580980 569765342 /nfs/dbraw/zinc/76/53/42/569765342.db2.gz PFUAFIZZSARSMT-SZPZYZBQSA-N 2 2 484.516 1.320 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[NH+](CC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000230096266 570044839 /nfs/dbraw/zinc/04/48/39/570044839.db2.gz XKNQTAUMAYCPTD-VXKWHMMOSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[NH+](CC(=O)NC[C@H]3C[N@@H+](CC(C)C)CCO3)C2)cc1 ZINC000230096266 570044840 /nfs/dbraw/zinc/04/48/40/570044840.db2.gz XKNQTAUMAYCPTD-VXKWHMMOSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@@H+](CC(=O)NC[C@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000230096266 570044841 /nfs/dbraw/zinc/04/48/41/570044841.db2.gz XKNQTAUMAYCPTD-VXKWHMMOSA-N 2 2 480.675 1.458 50 0 JDAALP Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@H+](CC(=O)NC[C@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000230096266 570044842 /nfs/dbraw/zinc/04/48/42/570044842.db2.gz XKNQTAUMAYCPTD-VXKWHMMOSA-N 2 2 480.675 1.458 50 0 JDAALP CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[N@@H+]2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 ZINC000239672574 570052603 /nfs/dbraw/zinc/05/26/03/570052603.db2.gz BTXTUSMMHSZBPV-TYPHKJRUSA-N 2 2 475.634 1.967 50 0 JDAALP CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[N@H+]2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 ZINC000239672574 570052604 /nfs/dbraw/zinc/05/26/04/570052604.db2.gz BTXTUSMMHSZBPV-TYPHKJRUSA-N 2 2 475.634 1.967 50 0 JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CC[NH2+]CC4)cc1)[N@H+](C)CC3)OCO2 ZINC000012889820 195172259 /nfs/dbraw/zinc/17/22/59/195172259.db2.gz XIENNWRRBCGZGL-HXUWFJFHSA-N 2 2 477.525 1.022 50 0 biogenic JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CC[NH2+]CC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000012889820 195172262 /nfs/dbraw/zinc/17/22/62/195172262.db2.gz XIENNWRRBCGZGL-HXUWFJFHSA-N 2 2 477.525 1.022 50 0 biogenic JDAALP COc1ccc(C[N@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1 ZINC000020912234 195245838 /nfs/dbraw/zinc/24/58/38/195245838.db2.gz WDXLDOIVDAAIGX-UHFFFAOYSA-N 2 2 465.554 1.940 50 0 JDAALP COc1ccc(C[N@@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1 ZINC000020912234 195245840 /nfs/dbraw/zinc/24/58/40/195245840.db2.gz WDXLDOIVDAAIGX-UHFFFAOYSA-N 2 2 465.554 1.940 50 0 JDAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 ZINC000021527788 195306245 /nfs/dbraw/zinc/30/62/45/195306245.db2.gz LRRYWBPMPLLUGV-JOCHJYFZSA-N 2 2 483.723 1.886 50 0 JDAALP CCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1 ZINC000067604201 521197813 /nfs/dbraw/zinc/19/78/13/521197813.db2.gz HCSKEHDYZCRRSG-UHFFFAOYSA-N 2 2 460.604 1.446 50 0 JDAALP CCN1CC[NH+](CCCNC(=O)c2sc3ncnc(N4CC[NH+](CC)CC4)c3c2C)CC1 ZINC000033048347 521681966 /nfs/dbraw/zinc/68/19/66/521681966.db2.gz FPGMYCYQCGFXJT-UHFFFAOYSA-N 2 2 459.664 1.899 50 0 JDAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(O)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014994096 523316575 /nfs/dbraw/zinc/31/65/75/523316575.db2.gz TWNDFUBQXPTSCY-QFIPXVFZSA-N 2 2 466.582 1.939 50 0 JDAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(O)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014994096 523316584 /nfs/dbraw/zinc/31/65/84/523316584.db2.gz TWNDFUBQXPTSCY-QFIPXVFZSA-N 2 2 466.582 1.939 50 0 JDAALP C[N@@H+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2cc4c(cc2Cl)OCO4)CC3)C1 ZINC000014888811 523811855 /nfs/dbraw/zinc/81/18/55/523811855.db2.gz IJLOPFDAYZARIG-MRXNPFEDSA-N 2 2 474.993 1.719 50 0 JDAALP C[N@H+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2cc4c(cc2Cl)OCO4)CC3)C1 ZINC000014888811 523811862 /nfs/dbraw/zinc/81/18/62/523811862.db2.gz IJLOPFDAYZARIG-MRXNPFEDSA-N 2 2 474.993 1.719 50 0 JDAALP C[NH+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[N@@H+](Cc2cc4c(cc2Cl)OCO4)CC3)C1 ZINC000014888811 523811869 /nfs/dbraw/zinc/81/18/69/523811869.db2.gz IJLOPFDAYZARIG-MRXNPFEDSA-N 2 2 474.993 1.719 50 0 JDAALP C[NH+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[N@H+](Cc2cc4c(cc2Cl)OCO4)CC3)C1 ZINC000014888811 523811874 /nfs/dbraw/zinc/81/18/74/523811874.db2.gz IJLOPFDAYZARIG-MRXNPFEDSA-N 2 2 474.993 1.719 50 0 JDAALP C[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000033032944 523880539 /nfs/dbraw/zinc/88/05/39/523880539.db2.gz VZOHKVJDILXNCS-UHFFFAOYSA-N 2 2 461.563 1.424 50 0 JDAALP COc1ccc(OC)c(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)c1 ZINC000021795759 524857065 /nfs/dbraw/zinc/85/70/65/524857065.db2.gz RMPZYABTOOIXQZ-UHFFFAOYSA-N 2 2 455.563 1.908 50 0 JDAALP O=C(CCN(CCC[NH+]1CCOCC1)C(=O)c1ccc(C(F)(F)F)cc1)N1CC[NH2+]CC1 ZINC000045966640 526473860 /nfs/dbraw/zinc/47/38/60/526473860.db2.gz MYXKJLKSMWJLHZ-UHFFFAOYSA-N 2 2 456.509 1.692 50 0 JDAALP Cc1nc(CC(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cs1 ZINC000012217988 526787596 /nfs/dbraw/zinc/78/75/96/526787596.db2.gz KQJXXYKGWAMWNJ-NRFANRHFSA-N 2 2 485.654 1.928 50 0 JDAALP Cc1nc(CC(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cs1 ZINC000012217988 526787599 /nfs/dbraw/zinc/78/75/99/526787599.db2.gz KQJXXYKGWAMWNJ-NRFANRHFSA-N 2 2 485.654 1.928 50 0 JDAALP O=C1C[C@@H]([NH2+]Cc2ccco2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccco3)C2=O)cc1 ZINC000000868669 553807468 /nfs/dbraw/zinc/80/74/68/553807468.db2.gz XUEJGLJPZLNVGE-BGYRXZFFSA-N 2 2 462.462 1.716 50 0 JDAALP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(I)c1OCC(N)=O ZINC000008437935 554588758 /nfs/dbraw/zinc/58/87/58/554588758.db2.gz CTKZGVXBCBNHFZ-UHFFFAOYSA-N 2 2 477.343 1.366 50 0 JDAALP C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCC3([NH+]4CCOCC4)CCCCC3)c2)CC1 ZINC000008855530 554751208 /nfs/dbraw/zinc/75/12/08/554751208.db2.gz DGFKHUUKWBDCOW-UHFFFAOYSA-N 2 2 464.632 1.388 50 0 JDAALP COc1ccc(-c2noc(C[N@@H+]3CCC[C@@H](C(=O)NCCC[NH+]4CCOCC4)C3)n2)cc1OC ZINC000013367172 555389438 /nfs/dbraw/zinc/38/94/38/555389438.db2.gz WLYOHJSTZYBNFD-LJQANCHMSA-N 2 2 473.574 1.804 50 0 JDAALP COc1ccc(-c2noc(C[N@H+]3CCC[C@@H](C(=O)NCCC[NH+]4CCOCC4)C3)n2)cc1OC ZINC000013367172 555389441 /nfs/dbraw/zinc/38/94/41/555389441.db2.gz WLYOHJSTZYBNFD-LJQANCHMSA-N 2 2 473.574 1.804 50 0 JDAALP COc1ccc(C[N@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1OC ZINC000019853958 555512189 /nfs/dbraw/zinc/51/21/89/555512189.db2.gz NFLIPQKVQPNFTG-UHFFFAOYSA-N 2 2 495.580 1.949 50 0 JDAALP COc1ccc(C[N@@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1OC ZINC000019853958 555512193 /nfs/dbraw/zinc/51/21/93/555512193.db2.gz NFLIPQKVQPNFTG-UHFFFAOYSA-N 2 2 495.580 1.949 50 0 JDAALP O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000009828857 555526805 /nfs/dbraw/zinc/52/68/05/555526805.db2.gz ZLNCLTWQSNLMKN-NRFANRHFSA-N 2 2 450.543 1.662 50 0 JDAALP O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000009828840 555526862 /nfs/dbraw/zinc/52/68/62/555526862.db2.gz STKWHDJIPPEDCR-JOCHJYFZSA-N 2 2 469.586 1.098 50 0 JDAALP O[C@@H](COc1ccc(-c2ccc(OC[C@H](O)C[NH+]3CCOCC3)cc2)cc1)C[NH+]1CCOCC1 ZINC000019882321 555527344 /nfs/dbraw/zinc/52/73/44/555527344.db2.gz ZUKCWYCTTFAQNZ-DNQXCXABSA-N 2 2 472.582 1.497 50 0 JDAALP O=C(c1ccc(C[NH+]2CCOCC2)cc1)N1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000022064072 555868586 /nfs/dbraw/zinc/86/85/86/555868586.db2.gz JBEDDZUBJSDODH-UHFFFAOYSA-N 2 2 492.620 1.949 50 0 JDAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc2ccccc21)N1CCC([NH+]2CCOCC2)CC1 ZINC000015077858 555872226 /nfs/dbraw/zinc/87/22/26/555872226.db2.gz JYINHLDUPVGAJC-XMMPIXPASA-N 2 2 450.583 1.854 50 0 JDAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc2ccccc21)N1CCC([NH+]2CCOCC2)CC1 ZINC000015077858 555872232 /nfs/dbraw/zinc/87/22/32/555872232.db2.gz JYINHLDUPVGAJC-XMMPIXPASA-N 2 2 450.583 1.854 50 0 JDAALP C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CCN(c3cccc[nH+]3)CC2)(c2cccc(F)c2)C1=O ZINC000011975513 555875623 /nfs/dbraw/zinc/87/56/23/555875623.db2.gz IMHRVTRZBSJZPT-VWLOTQADSA-N 2 2 467.545 1.518 50 0 JDAALP CC[NH+]1CCN(C(=O)[C@H](C)[NH+]2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)CC1 ZINC000022912226 555967665 /nfs/dbraw/zinc/96/76/65/555967665.db2.gz BEXKUUZZQLJWNT-KRWDZBQOSA-N 2 2 472.659 1.534 50 0 JDAALP O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000022935397 555988251 /nfs/dbraw/zinc/98/82/51/555988251.db2.gz XPPVYXJJNXUSRF-UHFFFAOYSA-N 2 2 456.631 1.890 50 0 JDAALP Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000015869005 556047988 /nfs/dbraw/zinc/04/79/88/556047988.db2.gz KMYAXCQUKNOBRP-OAQYLSRUSA-N 2 2 486.704 1.404 50 0 JDAALP Cc1ccc(S(=O)(=O)N(CC[N@@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000015869005 556047991 /nfs/dbraw/zinc/04/79/91/556047991.db2.gz KMYAXCQUKNOBRP-OAQYLSRUSA-N 2 2 486.704 1.404 50 0 JDAALP C[C@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000015868998 556048101 /nfs/dbraw/zinc/04/81/01/556048101.db2.gz OYRAWTYZJPIGBR-SFHVURJKSA-N 2 2 493.095 1.440 50 0 JDAALP C[C@H]1CCCC[N@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000015868998 556048104 /nfs/dbraw/zinc/04/81/04/556048104.db2.gz OYRAWTYZJPIGBR-SFHVURJKSA-N 2 2 493.095 1.440 50 0 JDAALP Cc1nc2ccc(S(=O)(=O)N3CCN(c4nc(N5CC[NH+](C)CC5)cc(C)[nH+]4)CC3)cc2s1 ZINC000017012829 556203158 /nfs/dbraw/zinc/20/31/58/556203158.db2.gz WLCROXVTQKHNAP-UHFFFAOYSA-N 2 2 487.655 1.966 50 0 JDAALP COc1ccc(C)cc1S(=O)(=O)N1CCN(c2nc(N3CC[NH+](C)CC3)cc(C)[nH+]2)CC1 ZINC000017026489 556206079 /nfs/dbraw/zinc/20/60/79/556206079.db2.gz KYRXDBAECBXVNB-UHFFFAOYSA-N 2 2 460.604 1.365 50 0 JDAALP O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@@H]1C[N@H+](C[C@H](O)Cc2ccccc2)CCO1 ZINC000034691628 569646055 /nfs/dbraw/zinc/64/60/55/569646055.db2.gz MPGCBOVYJCOEFL-FTJBHMTQSA-N 2 2 467.610 1.765 50 0 JDAALP O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@@H]1C[N@@H+](C[C@H](O)Cc2ccccc2)CCO1 ZINC000034691628 569646056 /nfs/dbraw/zinc/64/60/56/569646056.db2.gz MPGCBOVYJCOEFL-FTJBHMTQSA-N 2 2 467.610 1.765 50 0 JDAALP CC(C)Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974288 519439795 /nfs/dbraw/zinc/43/97/95/519439795.db2.gz VWKUKPOWGCMCAS-UHFFFAOYSA-N 2 2 466.648 1.030 50 0 JDAALP Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033033317 525592325 /nfs/dbraw/zinc/59/23/25/525592325.db2.gz QLCMRVBBHPXFBM-UHFFFAOYSA-N 2 2 471.627 1.901 50 0 JDAALP O=C(CCN(CCC[NH+]1CCOCC1)C(=O)c1cccc(Br)c1)N1CC[NH2+]CC1 ZINC000045966638 526473797 /nfs/dbraw/zinc/47/37/97/526473797.db2.gz JGJULKLQAGFBNX-UHFFFAOYSA-N 2 2 467.408 1.436 50 0 JDAALP O=C(CN(CCC[NH+]1CCOCC1)C(=O)c1ccc(Br)cc1)N1CC[NH2+]CC1 ZINC000033032492 526695791 /nfs/dbraw/zinc/69/57/91/526695791.db2.gz VJEKWRZVVFBHLQ-UHFFFAOYSA-N 2 2 453.381 1.045 50 0 JDAALP 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O[C@H](COc1ccc(-c2ccc(OC[C@@H](O)C[NH+]3CCOCC3)cc2)cc1)C[NH+]1CCOCC1 ZINC000019882319 555527412 /nfs/dbraw/zinc/52/74/12/555527412.db2.gz ZUKCWYCTTFAQNZ-ZEQRLZLVSA-N 2 2 472.582 1.497 50 0 JDAALP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)NCCCN3CC[NH+](C)CC3)cc12 ZINC000020136254 555660431 /nfs/dbraw/zinc/66/04/31/555660431.db2.gz PLVWAVVYXVRQCP-UHFFFAOYSA-N 2 2 495.672 1.767 50 0 JDAALP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCN(C)CC3)cc12 ZINC000020136254 555660433 /nfs/dbraw/zinc/66/04/33/555660433.db2.gz PLVWAVVYXVRQCP-UHFFFAOYSA-N 2 2 495.672 1.767 50 0 JDAALP C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288724 555758393 /nfs/dbraw/zinc/75/83/93/555758393.db2.gz NZIKTRXOLJNMMO-UTKZUKDTSA-N 2 2 461.607 1.933 50 0 JDAALP COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC1 ZINC000020289608 555760950 /nfs/dbraw/zinc/76/09/50/555760950.db2.gz WVAOPPAHHYISKF-AVRDEDQJSA-N 2 2 473.643 1.803 50 0 JDAALP CCC[NH+]1CCC([N@@H+]2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCCc2ccccc2)CC1 ZINC000015006037 555850529 /nfs/dbraw/zinc/85/05/29/555850529.db2.gz JSQNDDSSSCLREB-GGAORHGYSA-N 2 2 468.602 1.913 50 0 JDAALP CCC[NH+]1CCC([N@H+]2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCCc2ccccc2)CC1 ZINC000015006037 555850530 /nfs/dbraw/zinc/85/05/30/555850530.db2.gz JSQNDDSSSCLREB-GGAORHGYSA-N 2 2 468.602 1.913 50 0 JDAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[NH+]4CCCC[C@H]34)[N@H+](Cc3ccoc3)C2)nn1 ZINC000011909912 555857010 /nfs/dbraw/zinc/85/70/10/555857010.db2.gz JSQPZHCFCQUHRQ-MPJJRAAHSA-N 2 2 470.574 1.854 50 0 JDAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[NH+]4CCCC[C@H]34)[N@@H+](Cc3ccoc3)C2)nn1 ZINC000011909912 555857012 /nfs/dbraw/zinc/85/70/12/555857012.db2.gz JSQPZHCFCQUHRQ-MPJJRAAHSA-N 2 2 470.574 1.854 50 0 JDAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)[NH+](Cc3ccoc3)C2)nn1 ZINC000011909912 555857014 /nfs/dbraw/zinc/85/70/14/555857014.db2.gz JSQPZHCFCQUHRQ-MPJJRAAHSA-N 2 2 470.574 1.854 50 0 JDAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)[NH+](Cc3ccoc3)C2)nn1 ZINC000011909912 555857016 /nfs/dbraw/zinc/85/70/16/555857016.db2.gz JSQPZHCFCQUHRQ-MPJJRAAHSA-N 2 2 470.574 1.854 50 0 JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CC[NH+](C)CC1)[N@H+](C)CC3)OCO2 ZINC000015414930 555906464 /nfs/dbraw/zinc/90/64/64/555906464.db2.gz KJCFSLVPOBZZQK-NRFANRHFSA-N 2 2 491.552 1.365 50 0 biogenic JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CC[NH+](C)CC1)[N@@H+](C)CC3)OCO2 ZINC000015414930 555906468 /nfs/dbraw/zinc/90/64/68/555906468.db2.gz KJCFSLVPOBZZQK-NRFANRHFSA-N 2 2 491.552 1.365 50 0 biogenic JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NCC[NH+](C)C)c1)[N@H+](C)CC3)OCO2 ZINC000015415434 555907492 /nfs/dbraw/zinc/90/74/92/555907492.db2.gz VEZYNSDLHDYLRQ-FQEVSTJZSA-N 2 2 479.541 1.268 50 0 biogenic JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NCC[NH+](C)C)c1)[N@@H+](C)CC3)OCO2 ZINC000015415434 555907496 /nfs/dbraw/zinc/90/74/96/555907496.db2.gz VEZYNSDLHDYLRQ-FQEVSTJZSA-N 2 2 479.541 1.268 50 0 biogenic JDAALP CC[N@@H+]1CCC[C@@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000015868944 556047515 /nfs/dbraw/zinc/04/75/15/556047515.db2.gz LJOFQSPIALGGIM-JOCHJYFZSA-N 2 2 498.715 1.275 50 0 JDAALP CC[N@H+]1CCC[C@@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000015868944 556047518 /nfs/dbraw/zinc/04/75/18/556047518.db2.gz LJOFQSPIALGGIM-JOCHJYFZSA-N 2 2 498.715 1.275 50 0 JDAALP COc1ccc(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1C ZINC000017011284 556201159 /nfs/dbraw/zinc/20/11/59/556201159.db2.gz WRPGWFGPXWFPFL-UHFFFAOYSA-N 2 2 460.604 1.365 50 0 JDAALP O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017169500 556230741 /nfs/dbraw/zinc/23/07/41/556230741.db2.gz ASGCDKJZHZIQQM-DEOSSOPVSA-N 2 2 498.603 1.039 50 0 JDAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000019731813 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/nfs/dbraw/zinc/66/99/01/521669901.db2.gz BRFMPROKZGTPDF-UHFFFAOYSA-N 2 2 457.600 1.675 50 0 JDAALP CC[NH+]1CCN(c2ccc(NC(=O)CN3CCC[N@H+](CC(=O)NC(C)(C)C)CC3)cc2)CC1 ZINC000022801089 521698243 /nfs/dbraw/zinc/69/82/43/521698243.db2.gz DRIBHUJNWLJEAE-UHFFFAOYSA-N 2 2 458.651 1.689 50 0 JDAALP CC[NH+]1CCN(c2ccc(NC(=O)CN3CCC[N@@H+](CC(=O)NC(C)(C)C)CC3)cc2)CC1 ZINC000022801089 521698245 /nfs/dbraw/zinc/69/82/45/521698245.db2.gz DRIBHUJNWLJEAE-UHFFFAOYSA-N 2 2 458.651 1.689 50 0 JDAALP CC[NH+]1CCN(c2ccc(NC(=O)C[N@@H+]3CCCN(CC(=O)NC(C)(C)C)CC3)cc2)CC1 ZINC000022801089 521698246 /nfs/dbraw/zinc/69/82/46/521698246.db2.gz DRIBHUJNWLJEAE-UHFFFAOYSA-N 2 2 458.651 1.689 50 0 JDAALP CC[NH+]1CCN(c2ccc(NC(=O)C[N@H+]3CCCN(CC(=O)NC(C)(C)C)CC3)cc2)CC1 ZINC000022801089 521698248 /nfs/dbraw/zinc/69/82/48/521698248.db2.gz DRIBHUJNWLJEAE-UHFFFAOYSA-N 2 2 458.651 1.689 50 0 JDAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccn3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000012279955 523317422 /nfs/dbraw/zinc/31/74/22/523317422.db2.gz ZCKIYDLDTWKXCE-OAQYLSRUSA-N 2 2 451.571 1.629 50 0 JDAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccn3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000012279955 523317425 /nfs/dbraw/zinc/31/74/25/523317425.db2.gz ZCKIYDLDTWKXCE-OAQYLSRUSA-N 2 2 451.571 1.629 50 0 JDAALP COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)c1 ZINC000064977958 524877621 /nfs/dbraw/zinc/87/76/21/524877621.db2.gz ILPROSOHCBVZIW-UHFFFAOYSA-N 2 2 476.603 1.065 50 0 JDAALP Cc1nc(CC(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cs1 ZINC000012217989 526787898 /nfs/dbraw/zinc/78/78/98/526787898.db2.gz KQJXXYKGWAMWNJ-OAQYLSRUSA-N 2 2 485.654 1.928 50 0 JDAALP Cc1nc(CC(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cs1 ZINC000012217989 526787901 /nfs/dbraw/zinc/78/79/01/526787901.db2.gz KQJXXYKGWAMWNJ-OAQYLSRUSA-N 2 2 485.654 1.928 50 0 JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CC[NH2+]CC4)cc1)[N@H+](C)CC3)OCO2 ZINC000008876653 554771879 /nfs/dbraw/zinc/77/18/79/554771879.db2.gz XIENNWRRBCGZGL-FQEVSTJZSA-N 2 2 477.525 1.022 50 0 biogenic JDAALP COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CC[NH2+]CC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000008876653 554771881 /nfs/dbraw/zinc/77/18/81/554771881.db2.gz XIENNWRRBCGZGL-FQEVSTJZSA-N 2 2 477.525 1.022 50 0 biogenic JDAALP COc1ccc(-c2noc(C[N@@H+]3CCC[C@H](C(=O)NCCC[NH+]4CCOCC4)C3)n2)cc1OC ZINC000013367176 555389420 /nfs/dbraw/zinc/38/94/20/555389420.db2.gz WLYOHJSTZYBNFD-IBGZPJMESA-N 2 2 473.574 1.804 50 0 JDAALP COc1ccc(-c2noc(C[N@H+]3CCC[C@H](C(=O)NCCC[NH+]4CCOCC4)C3)n2)cc1OC ZINC000013367176 555389424 /nfs/dbraw/zinc/38/94/24/555389424.db2.gz WLYOHJSTZYBNFD-IBGZPJMESA-N 2 2 473.574 1.804 50 0 JDAALP O=C1C[C@@H]([NH2+]Cc2cccnc2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]Cc3cccnc3)C2=O)cc1 ZINC000013388241 555393769 /nfs/dbraw/zinc/39/37/69/555393769.db2.gz PFUAFIZZSARSMT-FGZHOGPDSA-N 2 2 484.516 1.320 50 0 JDAALP CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000009620982 555456950 /nfs/dbraw/zinc/45/69/50/555456950.db2.gz CIFFJQUCXKEZOC-UHFFFAOYSA-N 2 2 473.603 1.006 50 0 JDAALP O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000009829581 555528203 /nfs/dbraw/zinc/52/82/03/555528203.db2.gz NLGCNBDOEZBNPB-JOCHJYFZSA-N 2 2 487.576 1.237 50 0 JDAALP C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020288982 555759291 /nfs/dbraw/zinc/75/92/91/555759291.db2.gz JPKUFDMYNRZSTQ-LAUBAEHRSA-N 2 2 461.607 1.933 50 0 JDAALP Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1C ZINC000015869007 556047943 /nfs/dbraw/zinc/04/79/43/556047943.db2.gz KWBWWYKDLGYEAW-OAQYLSRUSA-N 2 2 486.704 1.404 50 0 JDAALP Cc1ccc(S(=O)(=O)N(CC[N@@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1C ZINC000015869007 556047948 /nfs/dbraw/zinc/04/79/48/556047948.db2.gz KWBWWYKDLGYEAW-OAQYLSRUSA-N 2 2 486.704 1.404 50 0 JDAALP Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1C ZINC000015869008 556048029 /nfs/dbraw/zinc/04/80/29/556048029.db2.gz KWBWWYKDLGYEAW-NRFANRHFSA-N 2 2 486.704 1.404 50 0 JDAALP Cc1ccc(S(=O)(=O)N(CC[N@@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1C ZINC000015869008 556048031 /nfs/dbraw/zinc/04/80/31/556048031.db2.gz KWBWWYKDLGYEAW-NRFANRHFSA-N 2 2 486.704 1.404 50 0 JDAALP Cc1ccc(C)c(S(=O)(=O)N(CC[N@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000015869003 556048045 /nfs/dbraw/zinc/04/80/45/556048045.db2.gz ZEYMEEHPJULIFY-OAQYLSRUSA-N 2 2 486.704 1.404 50 0 JDAALP Cc1ccc(C)c(S(=O)(=O)N(CC[N@@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000015869003 556048047 /nfs/dbraw/zinc/04/80/47/556048047.db2.gz ZEYMEEHPJULIFY-OAQYLSRUSA-N 2 2 486.704 1.404 50 0 JDAALP CC[NH+](CC)CCCNC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000015961359 556092748 /nfs/dbraw/zinc/09/27/48/556092748.db2.gz YOJVMLBFTXXNDW-UHFFFAOYSA-N 2 2 469.721 1.995 50 0 JDAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)[nH+]1 ZINC000017012705 556202870 /nfs/dbraw/zinc/20/28/70/556202870.db2.gz AOXDPTNQGXSDAB-UHFFFAOYSA-N 2 2 495.447 1.810 50 0 JDAALP Cc1cc(N2CC[NH+](CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000028891290 556343676 /nfs/dbraw/zinc/34/36/76/556343676.db2.gz GBRIXKQKTUYHKS-UHFFFAOYSA-N 2 2 474.631 1.427 50 0 JDAALP CC[N@H+](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000032776719 556492042 /nfs/dbraw/zinc/49/20/42/556492042.db2.gz VMNQAHGQIGBMNU-UHFFFAOYSA-N 2 2 453.543 1.852 50 0 JDAALP CC[N@@H+](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000032776719 556492046 /nfs/dbraw/zinc/49/20/46/556492046.db2.gz VMNQAHGQIGBMNU-UHFFFAOYSA-N 2 2 453.543 1.852 50 0 JDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)[nH+]1 ZINC000033318532 569623281 /nfs/dbraw/zinc/62/32/81/569623281.db2.gz YCOGOIFLOPISJC-UHFFFAOYSA-N 2 2 450.996 1.701 50 0 JDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[nH+]1 ZINC000033318516 569623302 /nfs/dbraw/zinc/62/33/02/569623302.db2.gz SYWWCVIGHIGTKX-UHFFFAOYSA-N 2 2 450.996 1.701 50 0 JDAALP C[C@@H]1C[NH+](C[C@H](O)COc2ccc(OC[C@H](O)C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@@H](C)O1 ZINC000033924008 569637723 /nfs/dbraw/zinc/63/77/23/569637723.db2.gz ZBCDBDFHHQCSJQ-YGBDOONVSA-N 2 2 452.592 1.384 50 0 JDAALP C[C@@H]1C[NH+](C[C@H](O)COc2ccc(OC[C@H](O)C[N@H+]3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@@H](C)O1 ZINC000033924008 569637724 /nfs/dbraw/zinc/63/77/24/569637724.db2.gz ZBCDBDFHHQCSJQ-YGBDOONVSA-N 2 2 452.592 1.384 50 0 JDAALP CC(C)COC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677822 569642106 /nfs/dbraw/zinc/64/21/06/569642106.db2.gz HOTYZTBIOQBCHH-JOCHJYFZSA-N 2 2 477.650 1.526 50 0 JDAALP CC(C)COC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677823 569642194 /nfs/dbraw/zinc/64/21/94/569642194.db2.gz HOTYZTBIOQBCHH-QFIPXVFZSA-N 2 2 477.650 1.526 50 0 JDAALP COc1cc(C[N@@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(N4CCOCC4)c3C2)cc(OC)c1 ZINC000034755434 569655689 /nfs/dbraw/zinc/65/56/89/569655689.db2.gz KZFYLEHAZUNRCH-UHFFFAOYSA-N 2 2 468.602 1.641 50 0 JDAALP COc1cc(C[N@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(N4CCOCC4)c3C2)cc(OC)c1 ZINC000034755434 569655690 /nfs/dbraw/zinc/65/56/90/569655690.db2.gz KZFYLEHAZUNRCH-UHFFFAOYSA-N 2 2 468.602 1.641 50 0 JDAALP C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)[nH+]cn2)CC1 ZINC000072115925 569699690 /nfs/dbraw/zinc/69/96/90/569699690.db2.gz GWONCDGHWYGITL-UHFFFAOYSA-N 2 2 470.521 1.758 50 0 JDAALP CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3[N@@H+]2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 ZINC000072240537 569701100 /nfs/dbraw/zinc/70/11/00/569701100.db2.gz BTXTUSMMHSZBPV-GIVPXCGWSA-N 2 2 475.634 1.967 50 0 JDAALP CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3[N@H+]2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 ZINC000072240537 569701101 /nfs/dbraw/zinc/70/11/01/569701101.db2.gz BTXTUSMMHSZBPV-GIVPXCGWSA-N 2 2 475.634 1.967 50 0 JDAALP Cn1c(C[NH+]2CCSCC2)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccccc2)CC1 ZINC000095474870 569724217 /nfs/dbraw/zinc/72/42/17/569724217.db2.gz MBSXLVOGHZSGTB-UHFFFAOYSA-N 2 2 458.628 1.836 50 0 JDAALP CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(N4CC[NH+](Cc5ccccc5)CC4)n3)c(C)n2)CC1 ZINC000036235766 569757615 /nfs/dbraw/zinc/75/76/15/569757615.db2.gz MULAAZUYVYTBRJ-UHFFFAOYSA-N 2 2 474.613 1.999 50 0 JDAALP C[NH+](C)CCN(Cc1c(-c2ccccc2)noc1N1CC[NH+](C)CC1)C[C@H](O)C[NH+]1CCOCC1 ZINC000036313516 569760817 /nfs/dbraw/zinc/76/08/17/569760817.db2.gz XPTGGFKWUFMEAF-HSZRJFAPSA-N 3 2 486.661 1.150 50 0 JDAALP O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c(O)c1CN1CC[NH+](C2CCOCC2)CC1 ZINC000101373651 569794956 /nfs/dbraw/zinc/79/49/56/569794956.db2.gz KUNRECWMNVRNOZ-UHFFFAOYSA-N 2 2 468.598 1.964 50 0 JDAALP COc1cccc(N2CC[NH+](Cc3coc(=O)c(CN4CC[NH+](C5CCOCC5)CC4)c3O)CC2)c1 ZINC000101412848 569797232 /nfs/dbraw/zinc/79/72/32/569797232.db2.gz ONUAIWJFEXXGAC-UHFFFAOYSA-N 2 2 498.624 1.973 50 0 JDAALP COC(=O)c1ccc(C[N@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1 ZINC000299795968 570177147 /nfs/dbraw/zinc/17/71/47/570177147.db2.gz NCFCXGZIBNYYPV-UHFFFAOYSA-N 2 2 493.564 1.718 50 0 JDAALP COC(=O)c1ccc(C[N@@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1 ZINC000299795968 570177149 /nfs/dbraw/zinc/17/71/49/570177149.db2.gz NCFCXGZIBNYYPV-UHFFFAOYSA-N 2 2 493.564 1.718 50 0 JDAALP CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058133800 195365329 /nfs/dbraw/zinc/36/53/29/195365329.db2.gz RPYKHIPWOARPOF-QHCPKHFHSA-N 2 2 452.603 1.519 50 0 JDAALP CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000033032946 521669577 /nfs/dbraw/zinc/66/95/77/521669577.db2.gz IJFGBIDZMACRSB-UHFFFAOYSA-N 2 2 475.590 1.814 50 0 JDAALP COc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033032975 525076788 /nfs/dbraw/zinc/07/67/88/525076788.db2.gz UFJZLZZHSWALAY-UHFFFAOYSA-N 2 2 473.599 1.293 50 0 JDAALP CS(=O)(=O)Nc1cc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)ccc1N1CC[NH2+]CC1 ZINC000033264019 525214258 /nfs/dbraw/zinc/21/42/58/525214258.db2.gz VVWDLGFFUIUABW-UHFFFAOYSA-N 2 2 475.590 1.565 50 0 JDAALP Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033340 525592629 /nfs/dbraw/zinc/59/26/29/525592629.db2.gz ZMXMCPHRZVBBHO-UHFFFAOYSA-N 2 2 471.627 1.901 50 0 JDAALP O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000022783286 526774936 /nfs/dbraw/zinc/77/49/36/526774936.db2.gz XDSZRSCAWKOVHK-UHFFFAOYSA-N 2 2 464.610 1.888 50 0 JDAALP O=C(COc1ccccc1)N1CC[NH+]([C@@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1 ZINC000036256146 526982818 /nfs/dbraw/zinc/98/28/18/526982818.db2.gz NXJKPNYVYPTICI-RUZDIDTESA-N 2 2 472.630 1.607 50 0 JDAALP C[NH+](C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000009715421 555447460 /nfs/dbraw/zinc/44/74/60/555447460.db2.gz RLVLWWQZDKQYGT-NRFANRHFSA-N 2 2 485.560 1.212 50 0 JDAALP C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288721 555758370 /nfs/dbraw/zinc/75/83/70/555758370.db2.gz NZIKTRXOLJNMMO-LAUBAEHRSA-N 2 2 461.607 1.933 50 0 JDAALP C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020288986 555759318 /nfs/dbraw/zinc/75/93/18/555759318.db2.gz JPKUFDMYNRZSTQ-UTKZUKDTSA-N 2 2 461.607 1.933 50 0 JDAALP COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC1 ZINC000020289612 555760829 /nfs/dbraw/zinc/76/08/29/555760829.db2.gz WVAOPPAHHYISKF-PGRDOPGGSA-N 2 2 473.643 1.803 50 0 JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CC[NH+](C)CC4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414745 555906100 /nfs/dbraw/zinc/90/61/00/555906100.db2.gz YCNZDDKPUKKUQJ-OAQYLSRUSA-N 2 2 491.552 1.365 50 0 biogenic JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CC[NH+](C)CC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414745 555906104 /nfs/dbraw/zinc/90/61/04/555906104.db2.gz YCNZDDKPUKKUQJ-OAQYLSRUSA-N 2 2 491.552 1.365 50 0 biogenic JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCCC[NH+](C)C)cc1)[N@H+](C)CC3)OCO2 ZINC000015414731 555906115 /nfs/dbraw/zinc/90/61/15/555906115.db2.gz IYIVPAPHCZFGAR-OAQYLSRUSA-N 2 2 493.568 1.658 50 0 biogenic JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCCC[NH+](C)C)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414731 555906118 /nfs/dbraw/zinc/90/61/18/555906118.db2.gz IYIVPAPHCZFGAR-OAQYLSRUSA-N 2 2 493.568 1.658 50 0 biogenic JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CC[NH+](C)CC1)[N@H+](C)CC3)OCO2 ZINC000015414927 555906496 /nfs/dbraw/zinc/90/64/96/555906496.db2.gz KJCFSLVPOBZZQK-OAQYLSRUSA-N 2 2 491.552 1.365 50 0 biogenic JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CC[NH+](C)CC1)[N@@H+](C)CC3)OCO2 ZINC000015414927 555906498 /nfs/dbraw/zinc/90/64/98/555906498.db2.gz KJCFSLVPOBZZQK-OAQYLSRUSA-N 2 2 491.552 1.365 50 0 biogenic JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N4CC[NH2+]CC4)c1)[N@H+](C)CC3)OCO2 ZINC000015415367 555907281 /nfs/dbraw/zinc/90/72/81/555907281.db2.gz SVOJDGZEHFMELB-HXUWFJFHSA-N 2 2 477.525 1.022 50 0 biogenic JDAALP COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N4CC[NH2+]CC4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415367 555907284 /nfs/dbraw/zinc/90/72/84/555907284.db2.gz SVOJDGZEHFMELB-HXUWFJFHSA-N 2 2 477.525 1.022 50 0 biogenic JDAALP CC[N@@H+]1CCC[C@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)cc1C ZINC000015868947 556047651 /nfs/dbraw/zinc/04/76/51/556047651.db2.gz XNWBFBHSZVQGPN-FQEVSTJZSA-N 2 2 472.677 1.013 50 0 JDAALP CC[N@H+]1CCC[C@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)cc1C ZINC000015868947 556047654 /nfs/dbraw/zinc/04/76/54/556047654.db2.gz XNWBFBHSZVQGPN-FQEVSTJZSA-N 2 2 472.677 1.013 50 0 JDAALP CC[N@@H+]1CCC[C@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000015868945 556047682 /nfs/dbraw/zinc/04/76/82/556047682.db2.gz LJOFQSPIALGGIM-QFIPXVFZSA-N 2 2 498.715 1.275 50 0 JDAALP CC[N@H+]1CCC[C@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000015868945 556047683 /nfs/dbraw/zinc/04/76/83/556047683.db2.gz LJOFQSPIALGGIM-QFIPXVFZSA-N 2 2 498.715 1.275 50 0 JDAALP Cc1ccc(C)c(S(=O)(=O)N(CC[N@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000015869004 556047914 /nfs/dbraw/zinc/04/79/14/556047914.db2.gz ZEYMEEHPJULIFY-NRFANRHFSA-N 2 2 486.704 1.404 50 0 JDAALP Cc1ccc(C)c(S(=O)(=O)N(CC[N@@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000015869004 556047917 /nfs/dbraw/zinc/04/79/17/556047917.db2.gz ZEYMEEHPJULIFY-NRFANRHFSA-N 2 2 486.704 1.404 50 0 JDAALP CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[NH2+]CCC[NH+](C)C ZINC000015979884 556099173 /nfs/dbraw/zinc/09/91/73/556099173.db2.gz MGYHLBRFUYORCE-UHFFFAOYSA-N 2 2 455.625 1.034 50 0 JDAALP COc1cc(C)c(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1C ZINC000017010340 556200125 /nfs/dbraw/zinc/20/01/25/556200125.db2.gz PVACIDNESZGAIK-UHFFFAOYSA-N 2 2 474.631 1.673 50 0 JDAALP Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)c(C)c1 ZINC000033318519 569623245 /nfs/dbraw/zinc/62/32/45/569623245.db2.gz XKFVFYFRALYWPV-UHFFFAOYSA-N 2 2 458.632 1.973 50 0 JDAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)[nH+]1 ZINC000067604912 569688768 /nfs/dbraw/zinc/68/87/68/569688768.db2.gz LJFKWBPYQKPZCC-UHFFFAOYSA-N 2 2 453.547 1.662 50 0 JDAALP C[NH+](C)CCN(Cc1c(-c2ccccc2)noc1N1CC[NH+](C)CC1)C[C@@H](O)C[NH+]1CCOCC1 ZINC000036313517 569760757 /nfs/dbraw/zinc/76/07/57/569760757.db2.gz XPTGGFKWUFMEAF-QHCPKHFHSA-N 3 2 486.661 1.150 50 0 JDAALP O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@H]1C[N@H+](C[C@H](O)Cc2ccccc2)CCO1 ZINC000230150492 570045897 /nfs/dbraw/zinc/04/58/97/570045897.db2.gz MPGCBOVYJCOEFL-CLJLJLNGSA-N 2 2 467.610 1.765 50 0 JDAALP O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@H]1C[N@@H+](C[C@H](O)Cc2ccccc2)CCO1 ZINC000230150492 570045899 /nfs/dbraw/zinc/04/58/99/570045899.db2.gz MPGCBOVYJCOEFL-CLJLJLNGSA-N 2 2 467.610 1.765 50 0 JDAALP C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000299797589 570177371 /nfs/dbraw/zinc/17/73/71/570177371.db2.gz OFRPGKTUWNRDOC-LOSJGSFVSA-N 3 2 457.663 1.353 50 0 JDAALP C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000299797589 570177373 /nfs/dbraw/zinc/17/73/73/570177373.db2.gz OFRPGKTUWNRDOC-LOSJGSFVSA-N 3 2 457.663 1.353 50 0 JDAALP