smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)/C(=C/C=C2\C=CN(CCC[N+](CC)(CC)CC)c3ccccc32)SC1=S ZINC000685944488 717188356 /nfs/dbraw/zinc/18/83/56/717188356.db2.gz RKDCCFKWCLUAGH-OYPXJNLQSA-N 1 0 456.701 5.434 50 10 JKCARO CCC[N@H+](CC(=O)Nc1ccccc1OC)Cc1c(O)ccc2cc(Br)ccc21 ZINC000003378272 194308538 /nfs/dbraw/zinc/30/85/38/194308538.db2.gz YDSOZTJVCFQMOL-UHFFFAOYSA-N 1 0 457.368 5.167 50 10 JKCARO CCN(CC)c1ccc2nc3ccc(/N=N/c4ccc(N(C)C)cc4)cc3[n+](-c3ccccc3)c2c1 ZINC000003861471 194364936 /nfs/dbraw/zinc/36/49/36/194364936.db2.gz TYOFQDFFFPHHNT-UHFFFAOYSA-N 1 0 475.620 6.992 50 10 in-vitro JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cc(C)cc(C)c3)ccc21 ZINC000020731661 195210555 /nfs/dbraw/zinc/21/05/55/195210555.db2.gz QWUUWSSBQHRADJ-UHFFFAOYSA-N 1 0 480.766 6.397 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(OC)c3)ccc21 ZINC000020731640 195210641 /nfs/dbraw/zinc/21/06/41/195210641.db2.gz JJKNCKJTIPLGIJ-UHFFFAOYSA-N 1 0 482.738 5.789 50 10 JKCARO CCCCNc1cc(N2CC[NH+](C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000008603396 520695416 /nfs/dbraw/zinc/69/54/16/520695416.db2.gz MWFXQMSQSAVQEQ-UHFFFAOYSA-N 1 0 458.606 5.706 50 10 JKCARO CN(C)c1ccc(/C=C/C2=[N+](C)c3ccc(/C=C/c4ccc5ccccc5n4)cc3C2(C)C)cc1 ZINC000012524074 522127397 /nfs/dbraw/zinc/12/73/97/522127397.db2.gz ROADSEGBJDROLO-MHWRWJLKSA-N 1 0 458.629 7.191 50 10 JKCARO CN(C)c1ccc(/C=C2/c3ccccc3-c3ccc(C(=O)CCCC[NH+]4CCCCC4)cc32)cc1 ZINC000012414029 522130871 /nfs/dbraw/zinc/13/08/71/522130871.db2.gz LILHZFQXNOQCGX-SWKFRHMKSA-N 1 0 464.653 7.161 50 10 JKCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+]CCn3ccc4ccccc43)CC2)c1 ZINC000014986199 524358173 /nfs/dbraw/zinc/35/81/73/524358173.db2.gz YKVKYDRVQJPVEC-UHFFFAOYSA-N 1 0 468.601 5.161 50 10 JKCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+][C@H](C)c3csc(C)n3)CC2)c1 ZINC000012244349 524358786 /nfs/dbraw/zinc/35/87/86/524358786.db2.gz KPEIJGXEAMXAGB-QGZVFWFLSA-N 1 0 450.608 5.032 50 10 JKCARO Cc1cccc(Cn2c(C[NH+]3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)cc3ccccc32)c1 ZINC000046055912 524491633 /nfs/dbraw/zinc/49/16/33/524491633.db2.gz QWAPZQXLENHASL-UHFFFAOYSA-N 1 0 494.683 5.592 50 10 JKCARO Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)cc2ccccc21 ZINC000046055842 525209740 /nfs/dbraw/zinc/20/97/40/525209740.db2.gz SFFBDQPYWRDPHR-UHFFFAOYSA-N 1 0 494.683 5.592 50 10 JKCARO COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1O ZINC000014994967 525936748 /nfs/dbraw/zinc/93/67/48/525936748.db2.gz QTRMVRAKNRQVEZ-VWLOTQADSA-N 1 0 480.580 5.037 50 10 JKCARO O=C(NCC[NH+]1CCCCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000033031568 526310638 /nfs/dbraw/zinc/31/06/38/526310638.db2.gz DMGMIWWTIXYSOQ-UHFFFAOYSA-N 1 0 455.646 6.019 50 10 JKCARO Oc1ccccc1C[NH+]1CCC(c2nnc(SCc3ccc(F)cc3)n2Cc2ccccc2)CC1 ZINC000014984513 526371880 /nfs/dbraw/zinc/37/18/80/526371880.db2.gz MSBYQKNQAHHUQK-UHFFFAOYSA-N 1 0 488.632 5.843 50 10 JKCARO O=S(=O)(Nc1cccc(N2CCC([N@@H+]3CCCC[C@@H]3c3ccccn3)CC2)c1)c1ccc(F)cc1 ZINC000012455007 527253757 /nfs/dbraw/zinc/25/37/57/527253757.db2.gz MFDVHPILYVVAHM-HHHXNRCGSA-N 1 0 494.636 5.218 50 10 JKCARO O=S(=O)(Nc1cccc(N2CCC([N@@H+]3CCCC[C@H]3c3ccccn3)CC2)c1)c1ccc(F)cc1 ZINC000012455010 527253999 /nfs/dbraw/zinc/25/39/99/527253999.db2.gz MFDVHPILYVVAHM-MHZLTWQESA-N 1 0 494.636 5.218 50 10 JKCARO O=C(Nc1cccc(N2CCC([NH2+]CCc3ccco3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000012457453 527357023 /nfs/dbraw/zinc/35/70/23/527357023.db2.gz DDFXDTDBXNVUCZ-UHFFFAOYSA-N 1 0 457.496 5.352 50 10 JKCARO CC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(N=Nc2cccc([N+](C)(C)C)c2)c(C)c1 ZINC000025694017 527548890 /nfs/dbraw/zinc/54/88/90/527548890.db2.gz CQCUQFUPAWFADP-UHFFFAOYSA-O 1 0 454.558 7.222 50 10 JKCARO CCOc1cccc(C[NH+]2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)c1O ZINC000009144692 554936316 /nfs/dbraw/zinc/93/63/16/554936316.db2.gz PGEZWLVTLGSKFM-UHFFFAOYSA-N 1 0 472.629 5.274 50 10 JKCARO CCC[NH+](CCC)CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406141 555166012 /nfs/dbraw/zinc/16/60/12/555166012.db2.gz CTDYPAHSVMLEOY-UHFFFAOYSA-N 1 0 457.662 6.265 50 10 JKCARO C[C@@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCC[N@H+](C)C3CCCCC3)cc2)C1 ZINC000009406204 555166203 /nfs/dbraw/zinc/16/62/03/555166203.db2.gz HXGJWRRFJNOGJV-HSZRJFAPSA-N 1 0 469.673 6.263 50 10 JKCARO Oc1cc(C23CC4CC(CC(C4)C2)C3)cc(C[NH+](Cc2ccccc2)Cc2ccccc2)c1O ZINC000009424154 555188659 /nfs/dbraw/zinc/18/86/59/555188659.db2.gz NOYWKGMWVHQTCI-UHFFFAOYSA-N 1 0 453.626 6.768 50 10 JKCARO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(N3CCOCC3)cc2)[NH+]2CCCCC2)c1C ZINC000009480674 555260624 /nfs/dbraw/zinc/26/06/24/555260624.db2.gz FAYASAQGIMBVTM-RUZDIDTESA-N 1 0 479.646 5.622 50 10 JKCARO C[C@H]1C[C@H](C)CN(c2cc(NCC[NH+]3CCCCCC3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641393 555351907 /nfs/dbraw/zinc/35/19/07/555351907.db2.gz QCUXZKAPDFXETN-PMACEKPBSA-N 1 0 472.633 5.809 50 10 JKCARO CC1CC[NH+](CCNc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009641503 555351958 /nfs/dbraw/zinc/35/19/58/555351958.db2.gz NJSDBECFJLITLD-UHFFFAOYSA-N 1 0 458.606 5.563 50 10 JKCARO O=C1c2ccccc2-c2onc3c2c1c(NCc1ccco1)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000009641978 555353497 /nfs/dbraw/zinc/35/34/97/555353497.db2.gz AQWASLBEMRXALT-UHFFFAOYSA-N 1 0 482.584 5.699 50 10 JKCARO CCC[NH+]1CCN(c2cc(Nc3ccc(OCC)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780056 555499434 /nfs/dbraw/zinc/49/94/34/555499434.db2.gz CGPQLWHCJSKOEG-UHFFFAOYSA-N 1 0 482.584 5.714 50 10 JKCARO CCC[NH+]1CCN(c2cc(Nc3ccc(C(=O)OC)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780080 555499517 /nfs/dbraw/zinc/49/95/17/555499517.db2.gz HJTDDTXPKNBMHT-UHFFFAOYSA-N 1 0 496.567 5.101 50 10 JKCARO COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1O ZINC000020270912 555748988 /nfs/dbraw/zinc/74/89/88/555748988.db2.gz QXCGNCXEEWRSFV-HSZRJFAPSA-N 1 0 482.621 5.197 50 10 JKCARO CN(C)c1ccc(C[NH+]2CCC(c3nnc(SCc4cccnc4)n3Cc3ccccc3)CC2)cc1 ZINC000011786172 555818991 /nfs/dbraw/zinc/81/89/91/555818991.db2.gz DOAGDYILUFDRKM-UHFFFAOYSA-N 1 0 498.700 5.459 50 10 JKCARO CC1(C)C[C@H]([NH2+]C2CCN(c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)CC2)CCO1 ZINC000015001281 555846190 /nfs/dbraw/zinc/84/61/90/555846190.db2.gz JSXRHAQZEGVUMB-JOCHJYFZSA-N 1 0 475.555 5.474 50 10 JKCARO CCN(CC)c1ccc(/C=C/C2=[NH+]N(c3ccccc3)[C@@H](c3ccc(N(CC)CC)cc3)C2)cc1 ZINC000022007885 555861306 /nfs/dbraw/zinc/86/13/06/555861306.db2.gz BZKRKPGZABEOSM-OHBRYSKOSA-N 1 0 466.673 7.400 50 10 JKCARO COc1cccc(-c2cnc(-c3ccncc3)nc2C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000011912583 555861411 /nfs/dbraw/zinc/86/14/11/555861411.db2.gz BRYCGBPCIXSTNT-UHFFFAOYSA-N 1 0 479.628 5.660 50 10 JKCARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1 ZINC000023437354 556058489 /nfs/dbraw/zinc/05/84/89/556058489.db2.gz GQBRBPRCHDEGDG-XMMPIXPASA-N 1 0 477.674 5.408 50 10 JKCARO COc1ccc(-c2ccc(CCC(=O)N3CC[NH+](CC(C)C)CC3)n2-c2ccc(SC)cc2)cc1 ZINC000023443972 556061353 /nfs/dbraw/zinc/06/13/53/556061353.db2.gz UPFWGKAIHBEBPN-UHFFFAOYSA-N 1 0 491.701 5.608 50 10 JKCARO COc1ccc(N2CC[NH+](CCc3c[nH]c4ccc(NC(=O)c5cccc(C)c5)cc34)CC2)cc1 ZINC000023450856 556065342 /nfs/dbraw/zinc/06/53/42/556065342.db2.gz WNGGIPYMBFFAGC-UHFFFAOYSA-N 1 0 468.601 5.102 50 10 JKCARO CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914324 556178276 /nfs/dbraw/zinc/17/82/76/556178276.db2.gz DPIKTWLSFCQEBK-VWLOTQADSA-N 1 0 478.434 5.045 50 10 JKCARO CN(C)c1ccc([C@H](CNC(=O)c2cccc(Br)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914467 556178704 /nfs/dbraw/zinc/17/87/04/556178704.db2.gz DRFWFKURKCYSFS-VWLOTQADSA-N 1 0 478.434 5.045 50 10 JKCARO CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Br)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914581 556179011 /nfs/dbraw/zinc/17/90/11/556179011.db2.gz XYYGDHCDOAYILT-RUZDIDTESA-N 1 0 478.434 5.045 50 10 JKCARO C[C@H]([NH2+][C@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000027550182 556296133 /nfs/dbraw/zinc/29/61/33/556296133.db2.gz UEVZMHVXMGTKGP-TVHIXQLISA-N 1 0 456.590 5.928 50 10 JKCARO CC(C)c1ccc2c(c1)[C@@H](N1CC[NH+](CCC3OCCO3)CC1)Cc1ccc(F)cc1S2 ZINC000019359916 556345225 /nfs/dbraw/zinc/34/52/25/556345225.db2.gz IQBYKZJJFMWOSQ-QHCPKHFHSA-N 1 0 456.627 5.078 50 10 JKCARO CC(C)c1ccc2c(c1)[C@@H]([NH+]1CCN(Cc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370875 556346988 /nfs/dbraw/zinc/34/69/88/556346988.db2.gz WLPNXKJYBLSZCS-SANMLTNESA-N 1 0 464.625 6.654 50 10 JKCARO CC(C)c1ccc2c(c1)[C@H]([NH+]1CCN(CCOc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370890 556347040 /nfs/dbraw/zinc/34/70/40/556347040.db2.gz FZQUOGKQOBDCFB-HHHXNRCGSA-N 1 0 494.651 6.533 50 10 JKCARO Cc1oc2ccc(O)c(C[N@H+](C)Cc3ccccc3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008612193 562947912 /nfs/dbraw/zinc/94/79/12/562947912.db2.gz CIATVCCPFKNCHK-UHFFFAOYSA-N 1 0 468.475 6.350 50 10 aggregator JKCARO CN(C)c1ccc(C[NH+]2CCC(N(C(=O)c3cccc(Cl)c3)c3ccc(F)cc3)CC2)cc1 ZINC000034682663 569643997 /nfs/dbraw/zinc/64/39/97/569643997.db2.gz VXOYBBDWKNDDRE-UHFFFAOYSA-N 1 0 466.000 5.857 50 10 JKCARO COc1ccccc1C(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000034683343 569644288 /nfs/dbraw/zinc/64/42/88/569644288.db2.gz FAIIXPPABOPVGT-UHFFFAOYSA-N 1 0 464.993 5.674 50 10 JKCARO C[C@H]([NH2+][C@@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000100712919 569767454 /nfs/dbraw/zinc/76/74/54/569767454.db2.gz UEVZMHVXMGTKGP-MUYMIPIASA-N 1 0 456.590 5.928 50 10 JKCARO O=C1C[C@H]([NH2+]Cc2cccc(C(F)(F)F)c2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712899 569767526 /nfs/dbraw/zinc/76/75/26/569767526.db2.gz ZNNJOBGUIQLDKJ-JXCCHBHTSA-N 1 0 452.436 5.543 50 10 JKCARO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)c2ccccc12 ZINC000101635726 569802288 /nfs/dbraw/zinc/80/22/88/569802288.db2.gz GZXWJYNWRRJDHB-CMCQIJKVSA-N 1 0 486.660 5.422 50 10 JKCARO COc1ccc(C[N@@H+]2C[C@@H](CN(C(=O)c3ccccc3)C(C)C)[C@@H](c3ccc(C)cc3)C2)c(O)c1 ZINC000169677834 569868921 /nfs/dbraw/zinc/86/89/21/569868921.db2.gz MGGHMKGIPGUTCD-XTEPFMGCSA-N 1 0 472.629 5.476 50 10 JKCARO CCN1c2c(ccc3ccccc23)S/C1=C\C(C)=C\c1sc2ccc3ccccc3c2[n+]1CC ZINC000001565470 194128103 /nfs/dbraw/zinc/12/81/03/194128103.db2.gz CDUZMYHPBLVJHK-UHFFFAOYSA-N 1 0 479.694 8.392 50 10 in-vitro JKCARO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc(F)cc1)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000003741830 194359275 /nfs/dbraw/zinc/35/92/75/194359275.db2.gz TYTHYCXMRQXPST-UHFFFAOYSA-N 1 0 496.586 6.377 50 10 JKCARO CCC[NH+]1CCN(c2cc(Nc3ccc(N(C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003741848 194359332 /nfs/dbraw/zinc/35/93/32/194359332.db2.gz UJUDEMWBKWCGDW-UHFFFAOYSA-N 1 0 481.600 5.381 50 10 JKCARO CCCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccccc3OC)ccc21 ZINC000020730010 195209665 /nfs/dbraw/zinc/20/96/65/195209665.db2.gz MKRHIQHAOWKLSW-UHFFFAOYSA-N 1 0 496.765 6.179 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(SC)c3)ccc21 ZINC000020731669 195210570 /nfs/dbraw/zinc/21/05/70/195210570.db2.gz DJIGCADRVYMGJD-UHFFFAOYSA-N 1 0 498.806 6.502 50 10 JKCARO CC1=CC(C)(C)N(C)c2ccc(/C(c3ccccc3)=c3\ccc4c(c3)C(C)=CC(C)(C)[N+]=4C)cc21 ZINC000016607167 520852847 /nfs/dbraw/zinc/85/28/47/520852847.db2.gz NZPKRGXVLQRGAU-UHFFFAOYSA-N 1 0 461.673 5.882 50 10 JKCARO CCOc1cccc(C[NH+]2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)c1O ZINC000012278721 521335555 /nfs/dbraw/zinc/33/55/55/521335555.db2.gz SNCCPNHQYFEHOI-UHFFFAOYSA-N 1 0 480.612 5.998 50 10 JKCARO CCOc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1O ZINC000014979715 521337747 /nfs/dbraw/zinc/33/77/47/521337747.db2.gz KDNXAJJNAUXEQX-DEOSSOPVSA-N 1 0 497.035 5.633 50 10 JKCARO C[N@H+](CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)C1CCCCC1 ZINC000033031575 522860774 /nfs/dbraw/zinc/86/07/74/522860774.db2.gz UAEQUHLFBJEZFJ-UHFFFAOYSA-N 1 0 469.673 6.408 50 10 JKCARO COc1ccc(Cl)cc1NC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000022419178 524235160 /nfs/dbraw/zinc/23/51/60/524235160.db2.gz SJRRZKATGMPPFE-VWLOTQADSA-N 1 0 479.024 5.336 50 10 JKCARO COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCC[N@@H+]4CCCC[C@H]4C)cc2)CCCCC3)c1 ZINC000033114819 525712298 /nfs/dbraw/zinc/71/22/98/525712298.db2.gz PBKZAUSGMMGCAH-HSZRJFAPSA-N 1 0 485.672 6.026 50 10 JKCARO COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1O ZINC000014994965 525935755 /nfs/dbraw/zinc/93/57/55/525935755.db2.gz QTRMVRAKNRQVEZ-RUZDIDTESA-N 1 0 480.580 5.037 50 10 JKCARO COc1cccc(O)c1C[NH+]1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 ZINC000014962874 526212761 /nfs/dbraw/zinc/21/27/61/526212761.db2.gz WNGZFTMVVVAESA-HSZRJFAPSA-N 1 0 482.621 5.197 50 10 JKCARO O=C(Nc1cccc(N2CCC([NH2+]Cc3ccc4c(c3)OCO4)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000012218170 527356414 /nfs/dbraw/zinc/35/64/14/527356414.db2.gz NGUXUESBMGMFGD-UHFFFAOYSA-N 1 0 497.517 5.445 50 10 JKCARO CC(C)CC(=O)O[C@@H]1[C@H]([NH+]2CCCCC2)c2c(O)c(/C=C\C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000006133938 554505627 /nfs/dbraw/zinc/50/56/27/554505627.db2.gz IVCDQEWYXBNGOX-TYYDQPQMSA-N 1 0 498.664 5.074 50 10 JKCARO Cc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3ccc(N4CC[NH+](C)CC4)cc3)n2n1 ZINC000008763296 554663261 /nfs/dbraw/zinc/66/32/61/554663261.db2.gz IXYAAYULTLXEFE-UHFFFAOYSA-N 1 0 468.630 5.284 50 10 JKCARO CCCCC[NH+]1CCN(c2ccc(/N=N/c3ccc(-c4cnc(OCCCC)nc4)cc3)cc2)CC1 ZINC000009075728 554886910 /nfs/dbraw/zinc/88/69/10/554886910.db2.gz UUGZZSGSYUBPFY-ULIFNZDWSA-N 1 0 486.664 7.050 50 10 JKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@H+](Cc3ccccc3)C(C)C)cc1)CC[C@@H](C)C2 ZINC000009151463 554938732 /nfs/dbraw/zinc/93/87/32/554938732.db2.gz GCSVTQGCQGPAKM-HSZRJFAPSA-N 1 0 457.662 5.941 50 10 JKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)cc1)CC[C@H](C)C2 ZINC000009151456 554938750 /nfs/dbraw/zinc/93/87/50/554938750.db2.gz FUDVIELYVLEWEL-DEOSSOPVSA-N 1 0 483.700 5.985 50 10 JKCARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCC4)cc2)C1 ZINC000009406143 555166088 /nfs/dbraw/zinc/16/60/88/555166088.db2.gz KNKOWDRRNBMKKH-PSWAGMNNSA-N 1 0 469.673 6.121 50 10 JKCARO C[C@@H]1C[C@@H](C)C[NH+](CCNc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641331 555351729 /nfs/dbraw/zinc/35/17/29/555351729.db2.gz OHXBYGDQJUEMND-RTBURBONSA-N 1 0 458.606 5.419 50 10 JKCARO O=C1c2ccccc2-c2onc3c2c1c(NCC[NH+]1CCCCCC1)cc3N1CCCCCC1 ZINC000009641533 555352090 /nfs/dbraw/zinc/35/20/90/555352090.db2.gz ARQODUYSYFIFBX-UHFFFAOYSA-N 1 0 458.606 5.708 50 10 JKCARO C[C@H]1CCCN(c2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009642093 555354102 /nfs/dbraw/zinc/35/41/02/555354102.db2.gz VDFQJRSYSKAUDB-FQEVSTJZSA-N 1 0 484.644 5.730 50 10 JKCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+][C@@H](C)c3cnn(-c4ccccc4)c3)CC2)c1 ZINC000012024385 555885690 /nfs/dbraw/zinc/88/56/90/555885690.db2.gz OZBVSUVWNZHJDU-QFIPXVFZSA-N 1 0 495.627 5.453 50 10 JKCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+][C@H](C)c3cnn(-c4ccccc4)c3)CC2)c1 ZINC000012024398 555885699 /nfs/dbraw/zinc/88/56/99/555885699.db2.gz OZBVSUVWNZHJDU-JOCHJYFZSA-N 1 0 495.627 5.453 50 10 JKCARO O=C(Nc1cccc(N2CCC([NH2+]CC3(O)CCCCC3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000012053177 555896917 /nfs/dbraw/zinc/89/69/17/555896917.db2.gz OGYRBGJXDMGZLX-UHFFFAOYSA-N 1 0 475.555 5.211 50 10 JKCARO CC[N@@H+]1CCC[C@H]1CNC(=O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 ZINC000023428055 556054685 /nfs/dbraw/zinc/05/46/85/556054685.db2.gz OTWJCEILHGYTEI-DEOSSOPVSA-N 1 0 466.025 5.339 50 10 JKCARO CC(C)[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cc4ccccc4Cl)ccc2O)N3)C1 ZINC000015947084 556084679 /nfs/dbraw/zinc/08/46/79/556084679.db2.gz SOAMVBUSIGFCMX-HSZRJFAPSA-N 1 0 468.022 5.893 50 10 JKCARO COc1ccc(Cl)cc1-n1c(C)cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)c1C ZINC000024992795 556171501 /nfs/dbraw/zinc/17/15/01/556171501.db2.gz XFYNTUIPARGKOD-UHFFFAOYSA-N 1 0 467.013 5.069 50 10 JKCARO CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000017113551 556218300 /nfs/dbraw/zinc/21/83/00/556218300.db2.gz MAKVDYHMPRBPPI-NDEPHWFRSA-N 1 0 457.618 5.069 50 10 JKCARO COc1ccc2ccc(O)c([C@@H](c3ccccc3)[NH+]3CCN(C(=O)c4cccs4)CC3)c2c1 ZINC000013097038 556292642 /nfs/dbraw/zinc/29/26/42/556292642.db2.gz YGXXIVUCGJDLEZ-AREMUKBSSA-N 1 0 458.583 5.163 50 10 JKCARO Oc1ccccc1CN1CC[N@H+](Cc2ccccc2O)C1c1c2ccccc2cc2ccccc21 ZINC000019320470 556341430 /nfs/dbraw/zinc/34/14/30/556341430.db2.gz KQWPIYDKPLXLCW-UHFFFAOYSA-N 1 0 460.577 6.421 50 10 JKCARO CC(C)c1ccc2c(c1)[C@H]([NH+]1CCN(Cc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370878 556347141 /nfs/dbraw/zinc/34/71/41/556347141.db2.gz WLPNXKJYBLSZCS-AREMUKBSSA-N 1 0 464.625 6.654 50 10 JKCARO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000019794036 556373386 /nfs/dbraw/zinc/37/33/86/556373386.db2.gz IRPQXUKMOKFSQE-UHFFFAOYSA-N 1 0 483.612 5.634 50 10 JKCARO COc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)cc1OC ZINC000034682864 569644110 /nfs/dbraw/zinc/64/41/10/569644110.db2.gz RAZLBNMKGZQLSC-UHFFFAOYSA-N 1 0 473.617 5.081 50 10 JKCARO COc1ccc(C(=O)N(c2cccc(OC)c2)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683166 569644330 /nfs/dbraw/zinc/64/43/30/569644330.db2.gz GEFFNDFVEWTPLK-UHFFFAOYSA-N 1 0 473.617 5.081 50 10 JKCARO COc1cccc(C[NH+]2CCC(N(C(=O)c3cccc(Cl)c3)c3ccc(F)cc3)CC2)c1O ZINC000034683594 569644520 /nfs/dbraw/zinc/64/45/20/569644520.db2.gz QGQOSTMBFDLJQF-UHFFFAOYSA-N 1 0 468.956 5.505 50 10 JKCARO Cc1ccc(S(=O)(=O)N(c2ccc(C)c(F)c2)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034684007 569644785 /nfs/dbraw/zinc/64/47/85/569644785.db2.gz QSQIMJSCYWVWGY-UHFFFAOYSA-N 1 0 468.594 5.008 50 10 JKCARO COc1cccc([C@H]2C[N@H+](Cc3ccccc3O)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698930 569648144 /nfs/dbraw/zinc/64/81/44/569648144.db2.gz KURKGBICOBFNCT-LBNVMWSVSA-N 1 0 490.619 5.554 50 10 JKCARO COc1cccc([C@H]2C[N@H+](Cc3ccccc3O)C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698931 569648260 /nfs/dbraw/zinc/64/82/60/569648260.db2.gz KURKGBICOBFNCT-LEAFIULHSA-N 1 0 490.619 5.554 50 10 JKCARO COc1ccc(C[N@@H+]2C[C@H](CN(C(=O)c3ccccc3)C(C)C)[C@@H](c3ccc(C)cc3)C2)c(O)c1 ZINC000034699105 569648511 /nfs/dbraw/zinc/64/85/11/569648511.db2.gz MGGHMKGIPGUTCD-IXCJQBJRSA-N 1 0 472.629 5.476 50 10 JKCARO COc1cccc([C@H]2C[N@H+](Cc3ccc(N(C)C)cc3)C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740290 569655369 /nfs/dbraw/zinc/65/53/69/569655369.db2.gz SMMSLVQICRDVMU-LBNVMWSVSA-N 1 0 465.682 5.117 50 10 JKCARO COc1cccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)c1 ZINC000065298029 569670746 /nfs/dbraw/zinc/67/07/46/569670746.db2.gz QJEBXWBBIFEITI-AREMUKBSSA-N 1 0 476.020 5.570 50 10 biogenic JKCARO Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1C ZINC000065298072 569670790 /nfs/dbraw/zinc/67/07/90/569670790.db2.gz IEOGZNCJDSWHDP-HHHXNRCGSA-N 1 0 474.048 6.178 50 10 biogenic JKCARO CC[n+]1c(/C=C2/C=C(/C=C/c3ccc(N(C)C)cc3)CC(C)(C)C2)sc2ccc3ccccc3c21 ZINC000039440327 569809930 /nfs/dbraw/zinc/80/99/30/569809930.db2.gz BRDULCUPUVBNPX-UHFFFAOYSA-N 1 0 479.713 8.271 50 10 JKCARO COc1cccc([C@@H]2C[N@H+](Cc3ccccc3O)C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000105041390 569851596 /nfs/dbraw/zinc/85/15/96/569851596.db2.gz KURKGBICOBFNCT-NAKRPHOHSA-N 1 0 490.619 5.554 50 10 JKCARO O=C(c1ccccc1)N(C[C@@H]1C[N@@H+](Cc2ccccc2O)C[C@H]1c1ccccc1)C1CCCCC1 ZINC000105042567 569851903 /nfs/dbraw/zinc/85/19/03/569851903.db2.gz GPVFGARUZLYJPS-YTMVLYRLSA-N 1 0 468.641 6.083 50 10 JKCARO COc1cccc([C@@H]2C[N@H+](Cc3ccc(N(C)C)cc3)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000105050267 569852509 /nfs/dbraw/zinc/85/25/09/569852509.db2.gz SMMSLVQICRDVMU-NAKRPHOHSA-N 1 0 465.682 5.117 50 10 JKCARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2O)C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000245325611 570064236 /nfs/dbraw/zinc/06/42/36/570064236.db2.gz BICDHMAHUFEJJV-AHWVRZQESA-N 1 0 460.593 5.545 50 10 JKCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+]Cc3csc(-c4ccccc4)n3)CC2)c1 ZINC000299767868 570175509 /nfs/dbraw/zinc/17/55/09/570175509.db2.gz WUMPLGDNKQMQKM-UHFFFAOYSA-N 1 0 498.652 5.830 50 10 JKCARO CC[C@H](C)C(=O)O[C@@H]1[C@@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000003108769 194226805 /nfs/dbraw/zinc/22/68/05/194226805.db2.gz DTYTUVZVFGDVES-GPFPLSEPSA-N 1 0 498.664 5.074 50 10 biogenic JKCARO CCC[NH+]1CCN(c2cc(Nc3ccc(F)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003741844 194359253 /nfs/dbraw/zinc/35/92/53/194359253.db2.gz BMCVHCXQYKPKDC-UHFFFAOYSA-N 1 0 456.521 5.454 50 10 JKCARO CCC[NH+]1CCN(c2cc(Nc3ccc4c(c3)OCCO4)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003741846 194359295 /nfs/dbraw/zinc/35/92/95/194359295.db2.gz SXZGFLAFVPWCHZ-UHFFFAOYSA-N 1 0 496.567 5.086 50 10 JKCARO CC(C)C[NH+](CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1)CC(C)C ZINC000009406151 194746215 /nfs/dbraw/zinc/74/62/15/194746215.db2.gz FUOZPOLJNDYAMB-UHFFFAOYSA-N 1 0 485.716 6.757 50 10 JKCARO COc1ccc(-n2c(C)cc(C3=NNC(=NC4CC[NH+](Cc5ccccc5)CC4)SC3)c2C)cc1 ZINC000012642521 195072071 /nfs/dbraw/zinc/07/20/71/195072071.db2.gz URBKWJQTEUNIHX-UHFFFAOYSA-N 1 0 487.673 5.164 50 10 JKCARO COc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c(O)c1 ZINC000012718421 195097352 /nfs/dbraw/zinc/09/73/52/195097352.db2.gz VKWYALOYDNUGQI-UHFFFAOYSA-N 1 0 450.510 5.183 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(C)c3)ccc21 ZINC000020731682 195210551 /nfs/dbraw/zinc/21/05/51/195210551.db2.gz WKZTVMMNXLLQBJ-UHFFFAOYSA-N 1 0 466.739 6.089 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3c(C)cccc3C)ccc21 ZINC000020731696 195210617 /nfs/dbraw/zinc/21/06/17/195210617.db2.gz ZNQYMAUCDNROPW-UHFFFAOYSA-N 1 0 480.766 6.397 50 10 JKCARO CC[NH+]1CCN([C@@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000021486904 195302779 /nfs/dbraw/zinc/30/27/79/195302779.db2.gz PYNLPDWSPAICBQ-SANMLTNESA-N 1 0 451.699 5.780 50 10 JKCARO COc1ccc(C[N@H+](C)C2CCN(c3cccc(NC(=O)c4ccccc4OC)c3)CC2)cc1OC ZINC000014888452 524001787 /nfs/dbraw/zinc/00/17/87/524001787.db2.gz VNBOQNMDMNXHRF-UHFFFAOYSA-N 1 0 489.616 5.066 50 10 JKCARO COc1cccc(C[NH+]2CCC(N(C(=O)c3ccccc3OC)c3ccc(C)cc3)CC2)c1O ZINC000034683345 525932243 /nfs/dbraw/zinc/93/22/43/525932243.db2.gz IGSMLPGJZVKJAP-UHFFFAOYSA-N 1 0 460.574 5.029 50 10 JKCARO Cc1cnc(SCc2cccnc2)nc1[C@H]1CCC[N@@H+](C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000012243678 526103551 /nfs/dbraw/zinc/10/35/51/526103551.db2.gz RFRUUHRDEUGUFJ-LNJOJYBOSA-N 1 0 459.663 5.431 50 10 JKCARO Oc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NC2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000065297877 526375889 /nfs/dbraw/zinc/37/58/89/526375889.db2.gz BHDIQWFLFAZWCV-VWLOTQADSA-N 1 0 490.445 5.671 50 10 biogenic JKCARO O=[P@@](c1ccccc1)([C@@H](c1cc(Br)ccc1O)[NH+]1CCCCC1)N1CCCCC1 ZINC000016490963 527417334 /nfs/dbraw/zinc/41/73/34/527417334.db2.gz VACSDOJFRUDLQZ-IADCTJSHSA-N 1 0 477.383 5.729 50 10 JKCARO O=[P@](c1ccccc1)([C@H](c1cc(Br)ccc1O)[NH+]1CCCCC1)N1CCCCC1 ZINC000016490959 527417635 /nfs/dbraw/zinc/41/76/35/527417635.db2.gz VACSDOJFRUDLQZ-RNWIMVQKSA-N 1 0 477.383 5.729 50 10 JKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3CCN(c4cc(C)ccc4C)CC3)cc1)CCCC2 ZINC000009153310 554942705 /nfs/dbraw/zinc/94/27/05/554942705.db2.gz CKPVXEMDKBDBGT-UHFFFAOYSA-N 1 0 484.688 5.223 50 10 JKCARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406136 555166004 /nfs/dbraw/zinc/16/60/04/555166004.db2.gz XPLCKLMLXPGUMD-MHZLTWQESA-N 1 0 469.673 6.408 50 10 JKCARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCC4)cc2)C1 ZINC000009406144 555166066 /nfs/dbraw/zinc/16/60/66/555166066.db2.gz KNKOWDRRNBMKKH-ZEQRLZLVSA-N 1 0 469.673 6.121 50 10 JKCARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406154 555166086 /nfs/dbraw/zinc/16/60/86/555166086.db2.gz UYIPFDHRAPLPSW-DNQXCXABSA-N 1 0 469.673 6.406 50 10 JKCARO C[C@@H]1C[C@@H](C)C[NH+](CCNc2cc(N3C[C@H](C)C[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641456 555351926 /nfs/dbraw/zinc/35/19/26/555351926.db2.gz XCNFDXWXYANXTE-NCYKPQTJSA-N 1 0 486.660 5.911 50 10 JKCARO C[C@H]1C[C@H](C)C[NH+](CCNc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641515 555352025 /nfs/dbraw/zinc/35/20/25/555352025.db2.gz ICACSFAJLUEXLS-PMACEKPBSA-N 1 0 472.633 5.809 50 10 JKCARO CC1CC[NH+](CCNc2cc(N3C[C@H](C)C[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009641413 555352048 /nfs/dbraw/zinc/35/20/48/555352048.db2.gz VAWWESHTICSKRL-BGYRXZFFSA-N 1 0 472.633 5.665 50 10 JKCARO COC(=O)c1ccc([C@@H](c2c(O)ccc3ccccc32)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000013149336 555352281 /nfs/dbraw/zinc/35/22/81/555352281.db2.gz PQHOXZZEFWYOEB-NDEPHWFRSA-N 1 0 452.554 5.244 50 10 JKCARO COC(=O)c1ccc([C@H](c2c(O)ccc3ccccc32)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000013149335 555352289 /nfs/dbraw/zinc/35/22/89/555352289.db2.gz PQHOXZZEFWYOEB-MUUNZHRXSA-N 1 0 452.554 5.244 50 10 JKCARO O=C([O-])[C@H](CCCNc1c2ccccc2[nH+]c2ccccc21)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000009678916 555403001 /nfs/dbraw/zinc/40/30/01/555403001.db2.gz STNFNTWPMGRDOV-NDEPHWFRSA-N 1 0 486.575 6.847 50 10 JKCARO CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000013769858 555613989 /nfs/dbraw/zinc/61/39/89/555613989.db2.gz VNDRKTXYLQGOEN-WYMJOSIYSA-N 1 0 470.057 5.493 50 10 JKCARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OCCC(C)C)cc3)cc12 ZINC000020114421 555652155 /nfs/dbraw/zinc/65/21/55/555652155.db2.gz DBBVJMZTGAFIDR-KPKJPENVSA-N 1 0 472.633 5.372 50 10 JKCARO CN(C(=O)c1ccco1)[C@@H](Cc1ccc(F)cc1F)C1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000011788037 555822281 /nfs/dbraw/zinc/82/22/81/555822281.db2.gz ZMTYNTYMAJPFJO-QHCPKHFHSA-N 1 0 488.962 5.512 50 10 JKCARO COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1O ZINC000015000254 555844681 /nfs/dbraw/zinc/84/46/81/555844681.db2.gz BFRCOEORJMPPLS-DEOSSOPVSA-N 1 0 482.621 5.197 50 10 JKCARO CC1(C)C[C@@H]([NH2+]C2CCN(c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)CC2)CCO1 ZINC000015001277 555846152 /nfs/dbraw/zinc/84/61/52/555846152.db2.gz JSXRHAQZEGVUMB-QFIPXVFZSA-N 1 0 475.555 5.474 50 10 JKCARO CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CC[NH+](Cc1cc(Cl)ccc1O)CC2 ZINC000011909244 555856300 /nfs/dbraw/zinc/85/63/00/555856300.db2.gz OAMQQRMWSDCULC-FTJBHMTQSA-N 1 0 497.060 5.070 50 10 JKCARO CCN(CC)c1ccc(/C=C/C2=[NH+]N(c3ccccc3)[C@H](c3ccc(N(CC)CC)cc3)C2)cc1 ZINC000022007887 555861357 /nfs/dbraw/zinc/86/13/57/555861357.db2.gz BZKRKPGZABEOSM-JXYCVHPFSA-N 1 0 466.673 7.400 50 10 JKCARO Oc1ccccc1C[NH+]1CCC(c2nnc(SCC3CCCCC3)n2C[C@@H]2CCCO2)CC1 ZINC000015067741 555868025 /nfs/dbraw/zinc/86/80/25/555868025.db2.gz MDUBLLHHTBIMAZ-QHCPKHFHSA-N 1 0 470.683 5.215 50 10 JKCARO O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CC[NH+](Cc1ccccc1O)CC2 ZINC000012165601 555932849 /nfs/dbraw/zinc/93/28/49/555932849.db2.gz QLOOEEVVRRZYPE-MHZLTWQESA-N 1 0 454.614 5.333 50 10 JKCARO O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CC[NH+](Cc1ccccc1O)CC2 ZINC000012165595 555932852 /nfs/dbraw/zinc/93/28/52/555932852.db2.gz QLOOEEVVRRZYPE-HHHXNRCGSA-N 1 0 454.614 5.333 50 10 JKCARO Cc1cc(C2=NNC(=NC3CC[NH+](Cc4ccccc4)CC3)SC2)c(C)n1-c1ccc(C)cc1 ZINC000015981095 556099889 /nfs/dbraw/zinc/09/98/89/556099889.db2.gz QOBFKNUTXDKCEK-UHFFFAOYSA-N 1 0 471.674 5.464 50 10 JKCARO CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000017113549 556218293 /nfs/dbraw/zinc/21/82/93/556218293.db2.gz MAKVDYHMPRBPPI-MUUNZHRXSA-N 1 0 457.618 5.069 50 10 JKCARO Oc1cc2c(cc1[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCN(c3ccccc3)CC1)OCO2 ZINC000025561807 556221467 /nfs/dbraw/zinc/22/14/67/556221467.db2.gz AVYRXVINWBKIRM-DEOSSOPVSA-N 1 0 456.464 5.051 50 10 JKCARO CC(C)c1ccc2c(c1)[C@@H]([NH+]1CCN(CCOc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370888 556347067 /nfs/dbraw/zinc/34/70/67/556347067.db2.gz FZQUOGKQOBDCFB-MHZLTWQESA-N 1 0 494.651 6.533 50 10 JKCARO C[C@@H]1C[N@H+](C2CCN(c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)CC2)C[C@H](C)O1 ZINC000019757996 556366345 /nfs/dbraw/zinc/36/63/45/556366345.db2.gz ZWTGDDLZGXOHHA-HDICACEKSA-N 1 0 461.528 5.036 50 10 JKCARO O=C(Nc1cccc(N2CCC([NH2+]Cc3cccnc3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000011786774 562957654 /nfs/dbraw/zinc/95/76/54/562957654.db2.gz LLRKOPMPYFLATA-UHFFFAOYSA-N 1 0 454.496 5.111 50 10 JKCARO c1ccc(-c2ccc(/N=N/c3ccc(NCCC[NH+]4CCCCC4)c4c3CCCC4)cc2)nc1 ZINC000059718747 569607590 /nfs/dbraw/zinc/60/75/90/569607590.db2.gz YRVDRKJYRBGBMT-ULIFNZDWSA-N 1 0 453.634 7.331 50 10 JKCARO COc1ccccc1C(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc(N(C)C)cc2)CC1 ZINC000034682672 569644034 /nfs/dbraw/zinc/64/40/34/569644034.db2.gz TVHICOXBNYGTIW-UHFFFAOYSA-N 1 0 461.581 5.212 50 10 JKCARO COc1cccc(C[NH+]2CCC(N(C(=O)c3cccc(C)c3)c3ccc(OC)c(OC)c3)CC2)c1O ZINC000034683270 569644252 /nfs/dbraw/zinc/64/42/52/569644252.db2.gz KDHJSSGDNKPZPB-UHFFFAOYSA-N 1 0 490.600 5.038 50 10 JKCARO Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3cc(Cl)ccc3O)CC2)c1 ZINC000034683936 569644845 /nfs/dbraw/zinc/64/48/45/569644845.db2.gz KCZMUFAFJNCVAS-UHFFFAOYSA-N 1 0 489.012 5.353 50 10 JKCARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000034698888 569648000 /nfs/dbraw/zinc/64/80/00/569648000.db2.gz QVFPWRVXWCGSRK-POURPWNDSA-N 1 0 482.668 6.391 50 10 JKCARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000034699001 569648214 /nfs/dbraw/zinc/64/82/14/569648214.db2.gz BICDHMAHUFEJJV-AOYPEHQESA-N 1 0 460.593 5.545 50 10 JKCARO O=C(c1ccccc1)N(C[C@H]1C[N@@H+](Cc2ccccc2O)C[C@H]1c1ccccc1)C1CCCCC1 ZINC000034699020 569648235 /nfs/dbraw/zinc/64/82/35/569648235.db2.gz GPVFGARUZLYJPS-PXJZQJOASA-N 1 0 468.641 6.083 50 10 JKCARO COc1ccc(C[N@H+]2C[C@@H](c3ccc(C)cc3)[C@@H](CN(Cc3ccc(F)cc3)C(C)=O)C2)c(O)c1 ZINC000034699278 569648493 /nfs/dbraw/zinc/64/84/93/569648493.db2.gz DZZTVTKMXITLTI-NAKRPHOHSA-N 1 0 476.592 5.113 50 10 JKCARO COc1ccc(C[N@H+]2C[C@@H](c3ccc(C)cc3)[C@@H](CN(C(=O)c3ccccc3)C(C)C)C2)c(O)c1 ZINC000034699104 569648525 /nfs/dbraw/zinc/64/85/25/569648525.db2.gz MGGHMKGIPGUTCD-IAPPQJPRSA-N 1 0 472.629 5.476 50 10 JKCARO CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CC[NH3+] ZINC000087489320 569717907 /nfs/dbraw/zinc/71/79/07/569717907.db2.gz HSABBFJVLMEXKT-UHFFFAOYSA-N 1 0 484.644 5.191 50 10 JKCARO CCC[C@@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCC[N@H+](Cc3ccccc3O)CC2)n1 ZINC000035926118 569729394 /nfs/dbraw/zinc/72/93/94/569729394.db2.gz AKJFHYYVKRAZNL-OAQYLSRUSA-N 1 0 470.621 5.137 50 10 JKCARO COc1cc(C2=NN3[C@H](C2)c2ccccc2OC32CC[NH+]([C@H]3CCCc4ccccc43)CC2)ccc1O ZINC000227031265 570039711 /nfs/dbraw/zinc/03/97/11/570039711.db2.gz DKFADJYGARCBKX-RRPNLBNLSA-N 1 0 495.623 5.814 50 10 JKCARO CCCCCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000239415410 570051850 /nfs/dbraw/zinc/05/18/50/570051850.db2.gz UJSGOICYYICMBC-VBQXHZHXSA-N 1 0 451.699 6.178 50 10 JKCARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2O)C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000245325612 570064260 /nfs/dbraw/zinc/06/42/60/570064260.db2.gz BICDHMAHUFEJJV-RSXGOPAZSA-N 1 0 460.593 5.545 50 10 JKCARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000248127770 570074806 /nfs/dbraw/zinc/07/48/06/570074806.db2.gz PGBVOJMCNYLRAG-OFSOJUDTSA-N 1 0 487.663 5.906 50 10 JKCARO C[C@@H]1[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H](C)[C@@]1(O)c1ccc(F)cc1 ZINC000252621741 570087456 /nfs/dbraw/zinc/08/74/56/570087456.db2.gz NFVBXKGGLVKYGY-VRFPHASRSA-N 1 0 461.625 5.503 50 10 JKCARO Cc1nc2ccccc2nc1-c1ccc(N[N+](=O)c2ccc(-c3nc4ccccc4nc3C)cc2)cc1 ZINC000257355882 570153445 /nfs/dbraw/zinc/15/34/45/570153445.db2.gz DFQPITYGXWWMAR-UHFFFAOYSA-N 1 0 482.547 7.450 50 10 JKCARO CCC[NH+]1CCN(c2cc(Nc3ccc(OC)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003741847 194359373 /nfs/dbraw/zinc/35/93/73/194359373.db2.gz FORUOGCHCTYSNG-UHFFFAOYSA-N 1 0 468.557 5.323 50 10 JKCARO CC(C)CC(=O)O[C@H]1[C@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000004016727 194370010 /nfs/dbraw/zinc/37/00/10/194370010.db2.gz IVCDQEWYXBNGOX-YGQLNEIFSA-N 1 0 498.664 5.074 50 10 biogenic JKCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([N@@H+]3CCCC[C@H]3c3ccccn3)CC2)c1 ZINC000012726885 195097580 /nfs/dbraw/zinc/09/75/80/195097580.db2.gz ATKIUZPHGJYWON-MHZLTWQESA-N 1 0 470.617 5.539 50 10 JKCARO CCCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(C)c3)ccc21 ZINC000020729500 195209470 /nfs/dbraw/zinc/20/94/70/195209470.db2.gz BQWLHFGAHZQQSD-UHFFFAOYSA-N 1 0 480.766 6.479 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(CC)c3)ccc21 ZINC000020731756 195210644 /nfs/dbraw/zinc/21/06/44/195210644.db2.gz BHPPOWLSUVGEIG-UHFFFAOYSA-N 1 0 480.766 6.343 50 10 JKCARO CCN1c2ccc(NC(C)=O)cc2S/C1=C\C=C\c1sc2cc(NC(C)=O)ccc2[n+]1CC ZINC000020807000 195228650 /nfs/dbraw/zinc/22/86/50/195228650.db2.gz NTDPUENEMJQBGD-UHFFFAOYSA-O 1 0 479.651 5.612 50 10 JKCARO CC[NH+]1CCN(CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1 ZINC000020902541 195241622 /nfs/dbraw/zinc/24/16/22/195241622.db2.gz BCAFTILSCHAILW-UHFFFAOYSA-N 1 0 484.688 5.171 50 10 JKCARO CCCCC(=O)OCCC[NH+]1CCN([C@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1 ZINC000022789147 519916325 /nfs/dbraw/zinc/91/63/25/519916325.db2.gz VVQMYCRUIRWEPR-DEOSSOPVSA-N 1 0 468.663 5.185 50 10 JKCARO CC[NH+](CC)CCC[C@@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2cccc(OC)c2)c1C ZINC000016532373 520628619 /nfs/dbraw/zinc/62/86/19/520628619.db2.gz BKGBNECRUKROHX-HXUWFJFHSA-N 1 0 482.068 6.355 50 10 JKCARO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH+](CC(C)C)CC(C)C)c2ccccc12 ZINC000004397375 520896405 /nfs/dbraw/zinc/89/64/05/520896405.db2.gz GZXWJYNWRRJDHB-MPFDJKSNSA-N 1 0 486.660 5.422 50 10 JKCARO CCOc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1O ZINC000014979712 521335425 /nfs/dbraw/zinc/33/54/25/521335425.db2.gz KDNXAJJNAUXEQX-XMMPIXPASA-N 1 0 497.035 5.633 50 10 JKCARO CN(C)c1ccc(C[NH+]2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 ZINC000014995947 522177011 /nfs/dbraw/zinc/17/70/11/522177011.db2.gz RPKQOMLTTMUAEO-AREMUKBSSA-N 1 0 491.705 5.043 50 10 JKCARO CN(C)c1ccc(CNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccccc3)CC2)cc1 ZINC000008602094 522183926 /nfs/dbraw/zinc/18/39/26/522183926.db2.gz WAXJLWPTZCRLIX-UHFFFAOYSA-N 1 0 480.656 5.284 50 10 JKCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+]Cc3ccc(Cl)s3)CC2)c1 ZINC000012247130 524358985 /nfs/dbraw/zinc/35/89/85/524358985.db2.gz SZBHRQLWCQJJKJ-UHFFFAOYSA-N 1 0 456.011 5.421 50 10 JKCARO COc1ccc(O)c(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 ZINC000014881218 524739613 /nfs/dbraw/zinc/73/96/13/524739613.db2.gz IFUKWZYBHCRQSI-DEOSSOPVSA-N 1 0 482.621 5.197 50 10 JKCARO Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(C)c1 ZINC000016532278 525602761 /nfs/dbraw/zinc/60/27/61/525602761.db2.gz YSMNRITZQNQWPI-UHFFFAOYSA-N 1 0 498.070 6.809 50 10 JKCARO COc1cccc(C[NH+]2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)c1O ZINC000014886271 525935920 /nfs/dbraw/zinc/93/59/20/525935920.db2.gz CWQKHXMYFAMXAL-UHFFFAOYSA-N 1 0 466.585 5.608 50 10 JKCARO O=C(c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000033031536 526655553 /nfs/dbraw/zinc/65/55/53/526655553.db2.gz NRIKHFNNKOFLJV-UHFFFAOYSA-N 1 0 481.684 6.504 50 10 JKCARO O=C(Nc1cccc(N2CCC([NH2+]CCc3cscn3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000014983249 527357183 /nfs/dbraw/zinc/35/71/83/527357183.db2.gz HKODYIZIDDDZLE-UHFFFAOYSA-N 1 0 474.552 5.215 50 10 JKCARO COc1ccc(N2CCN(c3c(C(=O)c4ccc(C)cc4)c[nH+]c4cc(OC)c(OC)cc43)CC2)cc1 ZINC000002694464 554291841 /nfs/dbraw/zinc/29/18/41/554291841.db2.gz AQRLEORTJVRULS-UHFFFAOYSA-N 1 0 497.595 5.127 50 10 JKCARO COc1cc(C2=NN3[C@H](C2)c2ccccc2OC32CC[NH+]([C@@H]3CCCc4ccccc43)CC2)ccc1O ZINC000009328636 555099309 /nfs/dbraw/zinc/09/93/09/555099309.db2.gz DKFADJYGARCBKX-KAYWLYCHSA-N 1 0 495.623 5.814 50 10 JKCARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406138 555165998 /nfs/dbraw/zinc/16/59/98/555165998.db2.gz UUCPVNZMOSFWME-HSZRJFAPSA-N 1 0 455.646 6.017 50 10 JKCARO C[N@H+](CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1)C1CCCCC1 ZINC000009406157 555166060 /nfs/dbraw/zinc/16/60/60/555166060.db2.gz PXROMLQUQBMQCJ-UHFFFAOYSA-N 1 0 455.646 6.017 50 10 JKCARO COc1ccc(N2CC[NH+](CCNc3nc(-c4ccc(Cl)cc4)nc4ccccc43)CC2)cc1 ZINC000009527108 555320780 /nfs/dbraw/zinc/32/07/80/555320780.db2.gz XIJLTFLBHVDUFW-UHFFFAOYSA-N 1 0 474.008 5.193 50 10 JKCARO CCc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000009542975 555334696 /nfs/dbraw/zinc/33/46/96/555334696.db2.gz KGFKASSXOOOKLS-HSZRJFAPSA-N 1 0 470.455 5.441 50 10 JKCARO CC1CCN(c2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009642045 555353668 /nfs/dbraw/zinc/35/36/68/555353668.db2.gz CQKMJTCNOVSLCE-UHFFFAOYSA-N 1 0 484.644 5.730 50 10 JKCARO Oc1ccc(Cl)cc1C[NH+]1CCC(c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)CC1 ZINC000011786839 555820158 /nfs/dbraw/zinc/82/01/58/555820158.db2.gz PYOUCKCHTQLBTA-HSZRJFAPSA-N 1 0 499.080 5.336 50 10 JKCARO COc1cccc(O)c1C[NH+]1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 ZINC000015008708 555852940 /nfs/dbraw/zinc/85/29/40/555852940.db2.gz SLVDAARJQJSIIL-RUZDIDTESA-N 1 0 480.580 5.037 50 10 JKCARO CCOc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c1O ZINC000012004338 555883135 /nfs/dbraw/zinc/88/31/35/555883135.db2.gz APQSHRKVJMQDIV-MUUNZHRXSA-N 1 0 498.667 5.731 50 10 JKCARO COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCC[NH+]4CCCC4)cc2)CCCCC3)c1 ZINC000015868765 556046665 /nfs/dbraw/zinc/04/66/65/556046665.db2.gz QQIAMJAAEXTHRG-UHFFFAOYSA-N 1 0 457.618 5.247 50 10 JKCARO COc1ccc(-n2c(CCC(=O)N3CC[NH+](CC(C)C)CC3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023436727 556058300 /nfs/dbraw/zinc/05/83/00/556058300.db2.gz CLVFWGRSLPCJOS-UHFFFAOYSA-N 1 0 480.052 5.539 50 10 JKCARO CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(F)(F)F)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914343 556178303 /nfs/dbraw/zinc/17/83/03/556178303.db2.gz FWJUKSJROFUWJW-VWLOTQADSA-N 1 0 467.535 5.301 50 10 JKCARO CN(C)c1ccc([C@@H](CNC(=O)c2cccc(C(F)(F)F)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914479 556178520 /nfs/dbraw/zinc/17/85/20/556178520.db2.gz JMNGLPHPUWEGSU-RUZDIDTESA-N 1 0 467.535 5.301 50 10 JKCARO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)Nc1ccc(C)cc1 ZINC000019794047 556373644 /nfs/dbraw/zinc/37/36/44/556373644.db2.gz FMQQKOHXSDWFNX-UHFFFAOYSA-N 1 0 469.585 5.325 50 10 JKCARO CC(C)c1ccc2c(c1)[C@H](N1CC[NH+](CCC3OCCO3)CC1)Cc1ccc(F)cc1S2 ZINC000019802408 556378736 /nfs/dbraw/zinc/37/87/36/556378736.db2.gz IQBYKZJJFMWOSQ-HSZRJFAPSA-N 1 0 456.627 5.078 50 10 JKCARO COc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000032955249 556569863 /nfs/dbraw/zinc/56/98/63/556569863.db2.gz GCAYSGGBTYQERQ-AREMUKBSSA-N 1 0 476.020 5.570 50 10 JKCARO CN(C)c1ccc(C[N@@H+]2CCCN(c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cn3)CC2)cc1 ZINC000034681630 569643328 /nfs/dbraw/zinc/64/33/28/569643328.db2.gz PBQFLDGGCQTUNE-UHFFFAOYSA-N 1 0 485.676 5.410 50 10 JKCARO O=C(Cc1ccccc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000034683579 569644475 /nfs/dbraw/zinc/64/44/75/569644475.db2.gz CIBUIKDQZSFELI-UHFFFAOYSA-N 1 0 452.957 5.425 50 10 JKCARO CCc1ccc(N(C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034683819 569644605 /nfs/dbraw/zinc/64/46/05/569644605.db2.gz JHRONFLJDHWVHK-UHFFFAOYSA-N 1 0 477.674 5.175 50 10 JKCARO Cc1ccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3cc(Cl)ccc3O)CC2)cc1 ZINC000034683917 569644803 /nfs/dbraw/zinc/64/48/03/569644803.db2.gz GOCVLXOYXKCZRB-UHFFFAOYSA-N 1 0 489.012 5.353 50 10 JKCARO COc1ccc(C[N@@H+]2C[C@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@@H](c3ccccc3C)C2)c(O)c1 ZINC000034698773 569647947 /nfs/dbraw/zinc/64/79/47/569647947.db2.gz RBCQXDXZUXKJRS-YWEHKCAJSA-N 1 0 490.619 5.615 50 10 JKCARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000034699025 569648227 /nfs/dbraw/zinc/64/82/27/569648227.db2.gz PGBVOJMCNYLRAG-POURPWNDSA-N 1 0 487.663 5.906 50 10 JKCARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740457 569655422 /nfs/dbraw/zinc/65/54/22/569655422.db2.gz RSXIPGSCBFFSBO-SHQCIBLASA-N 1 0 453.646 5.248 50 10 JKCARO Oc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NC2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000065297879 569670608 /nfs/dbraw/zinc/67/06/08/569670608.db2.gz BHDIQWFLFAZWCV-RUZDIDTESA-N 1 0 490.445 5.671 50 10 biogenic JKCARO CC(C)[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000065298000 569670699 /nfs/dbraw/zinc/67/06/99/569670699.db2.gz JPHXQEIDGIFACZ-OAQYLSRUSA-N 1 0 476.846 5.532 50 10 biogenic JKCARO Oc1ccc(Cl)cc1[C@H]1CC(c2ccc(Cl)cc2)=NC2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000065297975 569670724 /nfs/dbraw/zinc/67/07/24/569670724.db2.gz LITHVWGOKQDLLS-RUZDIDTESA-N 1 0 480.439 6.215 50 10 biogenic JKCARO CCC[C@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCC[N@H+](Cc3ccccc3O)CC2)n1 ZINC000035926119 569729366 /nfs/dbraw/zinc/72/93/66/569729366.db2.gz AKJFHYYVKRAZNL-NRFANRHFSA-N 1 0 470.621 5.137 50 10 JKCARO CC[C@H](C)C(=O)O[C@@H]1[C@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000036046321 569755682 /nfs/dbraw/zinc/75/56/82/569755682.db2.gz DTYTUVZVFGDVES-IJPAYHPWSA-N 1 0 498.664 5.074 50 10 biogenic JKCARO CC[C@H](C)C(=O)O[C@H]1[C@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000036046323 569755756 /nfs/dbraw/zinc/75/57/56/569755756.db2.gz DTYTUVZVFGDVES-UWGQEOPMSA-N 1 0 498.664 5.074 50 10 biogenic JKCARO C[C@@H]([NH2+][C@@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000100712922 569767511 /nfs/dbraw/zinc/76/75/11/569767511.db2.gz UEVZMHVXMGTKGP-MUYUVZJLSA-N 1 0 456.590 5.928 50 10 JKCARO COc1cc(C2=NN3[C@@H](C2)c2ccccc2OC32CC[NH+]([C@H]3CCCc4ccccc43)CC2)ccc1O ZINC000227031253 570039747 /nfs/dbraw/zinc/03/97/47/570039747.db2.gz DKFADJYGARCBKX-SVBPBHIXSA-N 1 0 495.623 5.814 50 10 JKCARO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccc(F)cc4)C[N@@H+]3Cc3ccccc3O)ccc2s1 ZINC000299796802 570177326 /nfs/dbraw/zinc/17/73/26/570177326.db2.gz SDBOBLFWJTTZBH-GGAORHGYSA-N 1 0 493.629 5.823 50 10 JKCARO CCn1c2cc(-c3nc4ccccc4s3)ccc2[n+](-c2ccccc2)c1C=CN(C)c1ccccc1 ZINC000003204334 194238740 /nfs/dbraw/zinc/23/87/40/194238740.db2.gz OTHITMYLBRCVIT-UHFFFAOYSA-N 1 0 487.652 7.322 50 10 in-vitro JKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@H+](Cc3ccccc3)C(C)C)cc1)CC[C@H](C)C2 ZINC000009151462 194568089 /nfs/dbraw/zinc/56/80/89/194568089.db2.gz GCSVTQGCQGPAKM-QHCPKHFHSA-N 1 0 457.662 5.941 50 10 JKCARO COc1cccc(-c2ccccc2NC(=O)C2CC[NH+](Cc3cc(Cl)ccc3O)CC2)c1 ZINC000012757632 195109052 /nfs/dbraw/zinc/10/90/52/195109052.db2.gz PKTGFRYDOPAGQB-UHFFFAOYSA-N 1 0 450.966 5.572 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(C)c(C)c3)ccc21 ZINC000020731665 195210592 /nfs/dbraw/zinc/21/05/92/195210592.db2.gz CENNLPXCEZHYIW-UHFFFAOYSA-N 1 0 480.766 6.397 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cc(F)cc(F)c3)ccc21 ZINC000020731636 195210613 /nfs/dbraw/zinc/21/06/13/195210613.db2.gz RIQNGIDTWVVAEJ-UHFFFAOYSA-N 1 0 488.692 6.058 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cc(C)ccc3C)ccc21 ZINC000020731752 195210629 /nfs/dbraw/zinc/21/06/29/195210629.db2.gz HPPNNKRSXAQFCG-UHFFFAOYSA-N 1 0 480.766 6.397 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(C)cc3C)ccc21 ZINC000020731692 195210648 /nfs/dbraw/zinc/21/06/48/195210648.db2.gz HFXAALSJEKXQPP-UHFFFAOYSA-N 1 0 480.766 6.397 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(Cl)c3)ccc21 ZINC000020731686 195210698 /nfs/dbraw/zinc/21/06/98/195210698.db2.gz MMFHPCGXZVZHSZ-UHFFFAOYSA-N 1 0 487.157 6.434 50 10 JKCARO O=C(NCCC[NH+]1CCCCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000020902537 195241695 /nfs/dbraw/zinc/24/16/95/195241695.db2.gz XVJVHLFBAPVLMA-UHFFFAOYSA-N 1 0 469.673 6.409 50 10 JKCARO Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)cc3ccccc32)cc1 ZINC000021116350 195278761 /nfs/dbraw/zinc/27/87/61/195278761.db2.gz FFQGLMBVVBJYND-UHFFFAOYSA-N 1 0 494.683 5.592 50 10 JKCARO CCC[N@H+](CC(=O)Nc1c(Br)cc(C)cc1Br)Cc1ccccc1O ZINC000058251426 195375149 /nfs/dbraw/zinc/37/51/49/195375149.db2.gz KIDACDNTYIXUTJ-UHFFFAOYSA-N 1 0 470.205 5.076 50 10 JKCARO CCCCC(=O)OCCC[NH+]1CCN([C@@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1 ZINC000022789143 519916744 /nfs/dbraw/zinc/91/67/44/519916744.db2.gz VVQMYCRUIRWEPR-XMMPIXPASA-N 1 0 468.663 5.185 50 10 JKCARO CC[NH+](CC)CCC[C@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2cccc(OC)c2)c1C ZINC000016532374 520635314 /nfs/dbraw/zinc/63/53/14/520635314.db2.gz BKGBNECRUKROHX-FQEVSTJZSA-N 1 0 482.068 6.355 50 10 JKCARO CCCCOc1ccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022419207 520887334 /nfs/dbraw/zinc/88/73/34/520887334.db2.gz NXFQMCVXPUIIKT-LJAQVGFWSA-N 1 0 486.660 5.853 50 10 JKCARO CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298116 520930837 /nfs/dbraw/zinc/93/08/37/520930837.db2.gz HESGGYXXCZLMEH-QHCPKHFHSA-N 1 0 486.454 5.278 50 10 biogenic JKCARO CCOc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1O ZINC000014882586 521336040 /nfs/dbraw/zinc/33/60/40/521336040.db2.gz ILXWLVLQNPZRSF-XMMPIXPASA-N 1 0 496.648 5.587 50 10 JKCARO CCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000014750468 521527036 /nfs/dbraw/zinc/52/70/36/521527036.db2.gz DSQPRBXHNXCVQO-CMDGGOBGSA-N 1 0 496.655 5.238 50 10 JKCARO COC(=O)c1ccc2c(c1)C(C)(C)/C(=C/C=C/C1=[N+](C)c3ccc(C(=O)OC)cc3C1(C)C)N2C ZINC000012524078 522180744 /nfs/dbraw/zinc/18/07/44/522180744.db2.gz BABABNHVAJORQL-UHFFFAOYSA-N 1 0 473.593 5.134 50 10 JKCARO COc1ccc(O)c(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1 ZINC000014881810 524743479 /nfs/dbraw/zinc/74/34/79/524743479.db2.gz ODYRJXNQBAWDLB-QFIPXVFZSA-N 1 0 452.558 5.299 50 10 JKCARO Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc(-c2ccccc2)n1-c1ccc2c(c1)OCO2 ZINC000016531796 525602660 /nfs/dbraw/zinc/60/26/60/525602660.db2.gz NBFNGYOWPBREPM-UHFFFAOYSA-N 1 0 493.607 5.576 50 10 JKCARO COc1cccc(-c2cnc(-c3ccncc3)nc2C2CC[NH+](Cc3ccc(OC)cc3O)CC2)c1 ZINC000014991029 525716398 /nfs/dbraw/zinc/71/63/98/525716398.db2.gz SIXSLFUDSLVOIK-UHFFFAOYSA-N 1 0 482.584 5.308 50 10 JKCARO COc1cccc(O)c1C[NH+]1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 ZINC000014962878 526212850 /nfs/dbraw/zinc/21/28/50/526212850.db2.gz WNGZFTMVVVAESA-QHCPKHFHSA-N 1 0 482.621 5.197 50 10 JKCARO Clc1cc(Nc2c3ccccc3[nH+]c3ccccc32)ccc1Oc1ccc2ccccc2c1Cl ZINC000016675683 526929754 /nfs/dbraw/zinc/92/97/54/526929754.db2.gz AZRSGTFBMMJIRE-UHFFFAOYSA-N 1 0 481.382 9.384 50 10 JKCARO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000002420927 554198282 /nfs/dbraw/zinc/19/82/82/554198282.db2.gz VNDRKTXYLQGOEN-ZRJLEYOISA-N 1 0 470.057 5.493 50 10 JKCARO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000009282631 555052388 /nfs/dbraw/zinc/05/23/88/555052388.db2.gz VNDRKTXYLQGOEN-IEUSDUHPSA-N 1 0 470.057 5.493 50 10 JKCARO CCc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000009542972 555334632 /nfs/dbraw/zinc/33/46/32/555334632.db2.gz KGFKASSXOOOKLS-QHCPKHFHSA-N 1 0 470.455 5.441 50 10 JKCARO C[C@@H]1C[C@H](C)C[N@@H+](CCNc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641321 555351682 /nfs/dbraw/zinc/35/16/82/555351682.db2.gz OHXBYGDQJUEMND-KDURUIRLSA-N 1 0 458.606 5.419 50 10 JKCARO C[C@@H]1C[C@H](C)C[N@@H+](CCNc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641513 555352098 /nfs/dbraw/zinc/35/20/98/555352098.db2.gz ICACSFAJLUEXLS-BGYRXZFFSA-N 1 0 472.633 5.809 50 10 JKCARO O=C1c2ccccc2-c2onc3c2c1c(NC1CCCCC1)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000009641682 555352329 /nfs/dbraw/zinc/35/23/29/555352329.db2.gz QZYHYLJCOJLHDP-UHFFFAOYSA-N 1 0 484.644 6.239 50 10 JKCARO C[C@@H]1CCCN(c2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009642087 555354075 /nfs/dbraw/zinc/35/40/75/555354075.db2.gz VDFQJRSYSKAUDB-HXUWFJFHSA-N 1 0 484.644 5.730 50 10 JKCARO Oc1ccc(Cl)cc1C[NH+]1CCC(c2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)CC1 ZINC000011786837 555820304 /nfs/dbraw/zinc/82/03/04/555820304.db2.gz PYOUCKCHTQLBTA-QHCPKHFHSA-N 1 0 499.080 5.336 50 10 JKCARO COc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c1O ZINC000011878567 555848015 /nfs/dbraw/zinc/84/80/15/555848015.db2.gz KLXXCKWMLGFJJT-UHFFFAOYSA-N 1 0 450.510 5.183 50 10 JKCARO COc1cccc(O)c1C[NH+]1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 ZINC000015008711 555852910 /nfs/dbraw/zinc/85/29/10/555852910.db2.gz SLVDAARJQJSIIL-VWLOTQADSA-N 1 0 480.580 5.037 50 10 JKCARO Oc1ccccc1C[NH+]1CCC(c2nnc(SCC3CCCCC3)n2C[C@H]2CCCO2)CC1 ZINC000015067743 555868008 /nfs/dbraw/zinc/86/80/08/555868008.db2.gz MDUBLLHHTBIMAZ-HSZRJFAPSA-N 1 0 470.683 5.215 50 10 JKCARO C[C@H](Cc1cncs1)[NH2+]C1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000012040847 555893427 /nfs/dbraw/zinc/89/34/27/555893427.db2.gz SHTFADDJNBGPOR-QGZVFWFLSA-N 1 0 488.579 5.604 50 10 JKCARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 ZINC000023428050 556054707 /nfs/dbraw/zinc/05/47/07/556054707.db2.gz OTWJCEILHGYTEI-XMMPIXPASA-N 1 0 466.025 5.339 50 10 JKCARO CCN(CC[N@H+](C)CC)C(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1 ZINC000023438294 556059143 /nfs/dbraw/zinc/05/91/43/556059143.db2.gz CQTMSCXSWJBWEP-UHFFFAOYSA-N 1 0 479.690 5.608 50 10 JKCARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cc4ccccc4Cl)ccc2O)N3)C1 ZINC000015947305 556085265 /nfs/dbraw/zinc/08/52/65/556085265.db2.gz YAIWIHZECDHRQK-QFIPXVFZSA-N 1 0 453.995 5.505 50 10 JKCARO CN(C)c1ccc([C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016913999 556177416 /nfs/dbraw/zinc/17/74/16/556177416.db2.gz DCZOQFUGOXCDJN-TXDHVUEDSA-N 1 0 457.662 5.185 50 10 JKCARO CN(C)c1ccc([C@H](CNC(=O)c2ccccc2Br)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914586 556179019 /nfs/dbraw/zinc/17/90/19/556179019.db2.gz XYYGDHCDOAYILT-VWLOTQADSA-N 1 0 478.434 5.045 50 10 JKCARO Oc1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000025394794 556213032 /nfs/dbraw/zinc/21/30/32/556213032.db2.gz WZWKXPAYHKZIKZ-UHFFFAOYSA-N 1 0 465.313 5.649 50 10 JKCARO CN(C)c1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 ZINC000025577987 556224075 /nfs/dbraw/zinc/22/40/75/556224075.db2.gz HHRBSXWNMOTCSX-DQEYMECFSA-N 1 0 490.394 5.864 50 10 JKCARO CCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1OCC ZINC000017315449 556257378 /nfs/dbraw/zinc/25/73/78/556257378.db2.gz YJJISXKROZJMHZ-HHHXNRCGSA-N 1 0 487.644 5.079 50 10 JKCARO CC(C)c1ccc2c(c1)[C@H]([NH+]1CCN(CCc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370884 556347017 /nfs/dbraw/zinc/34/70/17/556347017.db2.gz YBYSHTNOYRLRBN-HHHXNRCGSA-N 1 0 478.652 6.697 50 10 JKCARO Cc1ccc(N(C(=O)c2cccc(Cl)c2)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034682974 569644162 /nfs/dbraw/zinc/64/41/62/569644162.db2.gz RVWOBMBHIYKUTL-UHFFFAOYSA-N 1 0 462.037 6.026 50 10 JKCARO COc1cccc(C[NH+]2CCC(N(C(=O)c3cccc(Cl)c3)c3ccc(C)cc3)CC2)c1O ZINC000034683340 569644291 /nfs/dbraw/zinc/64/42/91/569644291.db2.gz BAJQFEVBINCTEC-UHFFFAOYSA-N 1 0 464.993 5.674 50 10 JKCARO COc1cccc(N(C(=O)c2ccc(F)cc2)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000034683109 569644311 /nfs/dbraw/zinc/64/43/11/569644311.db2.gz APNTWGAWNNIHJT-UHFFFAOYSA-N 1 0 461.581 5.212 50 10 JKCARO COc1ccc(C[NH+]2CCC(N(C(=O)c3cccc(Cl)c3)c3ccc(F)cc3)CC2)c(O)c1 ZINC000034683596 569644405 /nfs/dbraw/zinc/64/44/05/569644405.db2.gz ITWYOCDMOOVGBY-UHFFFAOYSA-N 1 0 468.956 5.505 50 10 JKCARO Cc1ccc(N(C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000034683776 569644649 /nfs/dbraw/zinc/64/46/49/569644649.db2.gz GKIJTGJTLVQPOH-UHFFFAOYSA-N 1 0 477.674 5.229 50 10 JKCARO COc1ccc(C[N@H+]2C[C@@H](c3ccccc3C)[C@@H](CN(C(=O)c3ccc(F)cc3)C(C)C)C2)c(O)c1 ZINC000034698772 569647960 /nfs/dbraw/zinc/64/79/60/569647960.db2.gz RBCQXDXZUXKJRS-UFHPHHKVSA-N 1 0 490.619 5.615 50 10 JKCARO CCOc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000065298008 569670756 /nfs/dbraw/zinc/67/07/56/569670756.db2.gz QUFDXXSDSJYAMJ-HHHXNRCGSA-N 1 0 490.047 5.960 50 10 biogenic JKCARO Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3O)C2)cc1C ZINC000065298070 569670765 /nfs/dbraw/zinc/67/07/65/569670765.db2.gz IEOGZNCJDSWHDP-MHZLTWQESA-N 1 0 474.048 6.178 50 10 biogenic JKCARO CC[C@H](C)C(=O)O[C@@H]1[C@H]([NH+]2CCCCC2)c2c(O)c(/C=C\C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000097400698 569744936 /nfs/dbraw/zinc/74/49/36/569744936.db2.gz DTYTUVZVFGDVES-DUZQJVOZSA-N 1 0 498.664 5.074 50 10 JKCARO COc1ccc(C[N@@H+]2C[C@@H](CN(C(=O)c3ccccc3)C(C)C)[C@H](c3ccc(C)cc3)C2)c(O)c1 ZINC000105042541 569851926 /nfs/dbraw/zinc/85/19/26/569851926.db2.gz MGGHMKGIPGUTCD-XCZPVHLTSA-N 1 0 472.629 5.476 50 10 JKCARO O=C(c1ccccc1)N(C[C@@H]1C[N@@H+](Cc2ccccc2O)C[C@@H]1c1ccccc1)C1CCCCC1 ZINC000169679830 569869935 /nfs/dbraw/zinc/86/99/35/569869935.db2.gz GPVFGARUZLYJPS-LMSSTIIKSA-N 1 0 468.641 6.083 50 10 JKCARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000248136105 570075222 /nfs/dbraw/zinc/07/52/22/570075222.db2.gz RSXIPGSCBFFSBO-SQHAQQRYSA-N 1 0 453.646 5.248 50 10 JKCARO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@H]2C)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000252182587 570079760 /nfs/dbraw/zinc/07/97/60/570079760.db2.gz QGPIZOQEGOUCIZ-WOJBJXKFSA-N 1 0 476.617 5.620 50 10 biogenic JKCARO CC(C)CC(=O)O[C@@H]1[C@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000000725824 193907314 /nfs/dbraw/zinc/90/73/14/193907314.db2.gz IVCDQEWYXBNGOX-RIGRNOSFSA-N 1 0 498.664 5.074 50 10 biogenic JKCARO CCC[NH+]1CCN(c2cc(Nc3ccc4c(c3)OCO4)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003741845 194359247 /nfs/dbraw/zinc/35/92/47/194359247.db2.gz CSCKWSQBOYNTNV-UHFFFAOYSA-N 1 0 482.540 5.044 50 10 JKCARO CCC[NH+]1CCN(c2cc(Nc3cccc(OC)c3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003741843 194359351 /nfs/dbraw/zinc/35/93/51/194359351.db2.gz SOJCTPDFNHWCRE-UHFFFAOYSA-N 1 0 468.557 5.323 50 10 JKCARO O=S(=O)(Nc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21)c1ccc(Cl)cc1 ZINC000003877022 194366138 /nfs/dbraw/zinc/36/61/38/194366138.db2.gz RRKPGRDLRKDVDH-UHFFFAOYSA-N 1 0 459.958 6.586 50 10 JKCARO CN1c2ccc3ccccc3c2C(C)(C)/C1=C\C=C\C1=[N+](C)c2ccc3ccccc3c2C1(C)C ZINC000003877654 194366220 /nfs/dbraw/zinc/36/62/20/194366220.db2.gz ZUUALQQPPJXKAA-UHFFFAOYSA-N 1 0 457.641 7.867 50 10 JKCARO CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CC[NH+](Cc2ccc(N(C)C)cc2)CC1 ZINC000003941722 194366949 /nfs/dbraw/zinc/36/69/49/194366949.db2.gz BXNIXMRTJGTCFP-UHFFFAOYSA-N 1 0 483.700 6.769 50 10 JKCARO CCC(=C\c1sc2ccc3ccccc3c2[n+]1CC)/C=C1\Sc2ccc3ccccc3c2N1C ZINC000009354803 194709884 /nfs/dbraw/zinc/70/98/84/194709884.db2.gz FKVGNLBJQQFOKE-UHFFFAOYSA-N 1 0 479.694 8.392 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(OC)cc3)ccc21 ZINC000020731704 195210694 /nfs/dbraw/zinc/21/06/94/195210694.db2.gz HTJXFBNVBNOVDB-UHFFFAOYSA-N 1 0 482.738 5.789 50 10 JKCARO COc1ccc(N2CC[NH+](CCNc3ncnc4scc(-c5ccc(Cl)cc5)c43)CC2)cc1 ZINC000021933158 195335550 /nfs/dbraw/zinc/33/55/50/195335550.db2.gz SSOURLMEAQFYQR-UHFFFAOYSA-N 1 0 480.037 5.254 50 10 JKCARO CCOc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1O ZINC000014882587 521338379 /nfs/dbraw/zinc/33/83/79/521338379.db2.gz ILXWLVLQNPZRSF-DEOSSOPVSA-N 1 0 496.648 5.587 50 10 JKCARO CCOc1ccccc1NC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000022419197 521541250 /nfs/dbraw/zinc/54/12/50/521541250.db2.gz ZQPWAACKRIEMAT-SANMLTNESA-N 1 0 458.606 5.072 50 10 JKCARO CCOc1ccccc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000022419194 521542483 /nfs/dbraw/zinc/54/24/83/521542483.db2.gz ZQPWAACKRIEMAT-AREMUKBSSA-N 1 0 458.606 5.072 50 10 JKCARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OCCC(C)C)cc4)ccc3n2)CC1 ZINC000020108690 521696295 /nfs/dbraw/zinc/69/62/95/521696295.db2.gz WGFSNKUXNGDFCW-MDWZMJQESA-N 1 0 486.660 5.762 50 10 JKCARO CN1c2ccccc2C(C)(C)/C1=C/C=C/C1=[N+](C)c2ccc(-c3nc4ccccc4s3)cc2C1(C)C ZINC000012524065 524035043 /nfs/dbraw/zinc/03/50/43/524035043.db2.gz RKEKMEOKCKGYAP-UHFFFAOYSA-N 1 0 490.696 7.837 50 10 JKCARO COc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000022419174 524236686 /nfs/dbraw/zinc/23/66/86/524236686.db2.gz SJRRZKATGMPPFE-RUZDIDTESA-N 1 0 479.024 5.336 50 10 JKCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+][C@@H](C)c3csc(C)n3)CC2)c1 ZINC000012244348 524358189 /nfs/dbraw/zinc/35/81/89/524358189.db2.gz KPEIJGXEAMXAGB-KRWDZBQOSA-N 1 0 450.608 5.032 50 10 JKCARO COc1ccc(O)c(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1 ZINC000014994978 524735952 /nfs/dbraw/zinc/73/59/52/524735952.db2.gz RRFNPZLFKFJLRK-VWLOTQADSA-N 1 0 482.621 5.197 50 10 JKCARO COc1ccc(O)c(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1 ZINC000014881809 524738754 /nfs/dbraw/zinc/73/87/54/524738754.db2.gz ODYRJXNQBAWDLB-JOCHJYFZSA-N 1 0 452.558 5.299 50 10 JKCARO Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCC[N@@H+](C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000012243677 526103734 /nfs/dbraw/zinc/10/37/34/526103734.db2.gz RFRUUHRDEUGUFJ-GGXQVSFTSA-N 1 0 459.663 5.431 50 10 JKCARO O=C(NCC[NH+]1CCCCC1)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1 ZINC000033114832 526307713 /nfs/dbraw/zinc/30/77/13/526307713.db2.gz HJBXXUJCYMZSKY-UHFFFAOYSA-N 1 0 459.609 5.768 50 10 JKCARO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)cc1NCc1ccccc1 ZINC000016425651 527362712 /nfs/dbraw/zinc/36/27/12/527362712.db2.gz VWCDCPWUANSYCI-UHFFFAOYSA-N 1 0 468.557 5.388 50 10 JKCARO CCOC(=O)c1c(CSc2ccccc2)n(-c2ccccc2)c2ccc(O)c(C[NH+](C)C)c21 ZINC000002266184 554125225 /nfs/dbraw/zinc/12/52/25/554125225.db2.gz QMXITQOZYQDLIQ-UHFFFAOYSA-N 1 0 460.599 5.867 50 10 JKCARO CN(C)c1ccc(/C=C2\c3ccccc3-c3ccc(C(=O)CCCC[NH+]4CCCCC4)cc32)cc1 ZINC000002605533 554240398 /nfs/dbraw/zinc/24/03/98/554240398.db2.gz LILHZFQXNOQCGX-JBASAIQMSA-N 1 0 464.653 7.161 50 10 JKCARO CCCC[NH+](CCCC)C[C@@H](O)Cn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc21 ZINC000008756861 554659029 /nfs/dbraw/zinc/65/90/29/554659029.db2.gz MJICQGMQLJIKBI-UIZNLQPJSA-N 1 0 486.660 5.711 50 10 JKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)cc1)CC[C@@H](C)C2 ZINC000009151457 554938697 /nfs/dbraw/zinc/93/86/97/554938697.db2.gz FUDVIELYVLEWEL-XMMPIXPASA-N 1 0 483.700 5.985 50 10 JKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3CCN(c4cc(C)ccc4C)CC3)cc1)CC[C@@H](C)C2 ZINC000009151465 554938704 /nfs/dbraw/zinc/93/87/04/554938704.db2.gz LJCIIMGYHHMGHE-HSZRJFAPSA-N 1 0 498.715 5.469 50 10 JKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)cc1)CCCC2 ZINC000009151448 554938747 /nfs/dbraw/zinc/93/87/47/554938747.db2.gz SAKGKMCAASLNOW-UHFFFAOYSA-N 1 0 469.673 5.739 50 10 JKCARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406135 555166035 /nfs/dbraw/zinc/16/60/35/555166035.db2.gz XPLCKLMLXPGUMD-HHHXNRCGSA-N 1 0 469.673 6.408 50 10 JKCARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406153 555166041 /nfs/dbraw/zinc/16/60/41/555166041.db2.gz UYIPFDHRAPLPSW-PSWAGMNNSA-N 1 0 469.673 6.406 50 10 JKCARO C[C@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCC[N@H+](C)C3CCCCC3)cc2)C1 ZINC000009406205 555166177 /nfs/dbraw/zinc/16/61/77/555166177.db2.gz HXGJWRRFJNOGJV-QHCPKHFHSA-N 1 0 469.673 6.263 50 10 JKCARO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406993 555168029 /nfs/dbraw/zinc/16/80/29/555168029.db2.gz UYIPFDHRAPLPSW-ZEQRLZLVSA-N 1 0 469.673 6.406 50 10 JKCARO CCCC[NH+](CCCC)CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406992 555168106 /nfs/dbraw/zinc/16/81/06/555168106.db2.gz PGDGPFAKRDJMDL-UHFFFAOYSA-N 1 0 485.716 7.045 50 10 JKCARO CC1CC[NH+](CCNc2cc(N3C[C@H](C)C[C@@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009641426 555352134 /nfs/dbraw/zinc/35/21/34/555352134.db2.gz VAWWESHTICSKRL-WOJBJXKFSA-N 1 0 472.633 5.665 50 10 JKCARO O=C1c2ccccc2-c2onc3c2c1c(N1CCCCC1)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000009641571 555352395 /nfs/dbraw/zinc/35/23/95/555352395.db2.gz FVOFEUJAEWEIDP-UHFFFAOYSA-N 1 0 470.617 5.484 50 10 JKCARO O=C1c2ccccc2-c2onc3c2c1c(NCc1ccccc1)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000009641908 555352989 /nfs/dbraw/zinc/35/29/89/555352989.db2.gz OKQFPPKICIYFIK-UHFFFAOYSA-N 1 0 492.623 6.106 50 10 JKCARO COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1O ZINC000020270914 555748966 /nfs/dbraw/zinc/74/89/66/555748966.db2.gz QXCGNCXEEWRSFV-QHCPKHFHSA-N 1 0 482.621 5.197 50 10 JKCARO CC[N@@H+]1CCC[C@H]1CNC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1 ZINC000023437358 556058640 /nfs/dbraw/zinc/05/86/40/556058640.db2.gz GQBRBPRCHDEGDG-DEOSSOPVSA-N 1 0 477.674 5.408 50 10 JKCARO Cc1cc(C=C2Sc3ccccc3N2Cc2ccccc2)cc(C)[n+]1Cc1ccc(Cl)cc1 ZINC000015906042 556062903 /nfs/dbraw/zinc/06/29/03/556062903.db2.gz LKRCCOHIORHPGP-UHFFFAOYSA-N 1 0 470.061 7.597 50 10 JKCARO CCOc1cc(Cl)c(Cl)c([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C(C)C)C4)c1O ZINC000015947080 556084714 /nfs/dbraw/zinc/08/47/14/556084714.db2.gz SCWKDRBFXMBMNM-GOSISDBHSA-N 1 0 456.395 5.355 50 10 JKCARO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914339 556178354 /nfs/dbraw/zinc/17/83/54/556178354.db2.gz FWJUKSJROFUWJW-RUZDIDTESA-N 1 0 467.535 5.301 50 10 JKCARO CN(C)c1ccc([C@@H](CNC(=O)c2cccc(Br)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914461 556178615 /nfs/dbraw/zinc/17/86/15/556178615.db2.gz DRFWFKURKCYSFS-RUZDIDTESA-N 1 0 478.434 5.045 50 10 JKCARO CCCCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000017270684 556249552 /nfs/dbraw/zinc/24/95/52/556249552.db2.gz BLYNMJZKYBSFRZ-LJAQVGFWSA-N 1 0 471.645 5.461 50 10 JKCARO CCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1OCC ZINC000017315452 556257390 /nfs/dbraw/zinc/25/73/90/556257390.db2.gz YJJISXKROZJMHZ-MHZLTWQESA-N 1 0 487.644 5.079 50 10 JKCARO CC(C)c1ccc2c(c1)[C@@H]([NH+]1CCN(CCc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370881 556347151 /nfs/dbraw/zinc/34/71/51/556347151.db2.gz YBYSHTNOYRLRBN-MHZLTWQESA-N 1 0 478.652 6.697 50 10 JKCARO Oc1ccc(CC[NH+](Cc2ccccc2C(F)(F)F)Cc2ccccc2C(F)(F)F)cc1O ZINC000013134562 556363526 /nfs/dbraw/zinc/36/35/26/556363526.db2.gz HLGAKZDURYTZHH-UHFFFAOYSA-N 1 0 469.425 6.380 50 10 JKCARO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CC[NH+](Cc5ccccc5)CC4)c32)cc1 ZINC000019794037 556373365 /nfs/dbraw/zinc/37/33/65/556373365.db2.gz OVZVZXPLDGDUBO-UHFFFAOYSA-N 1 0 485.584 5.026 50 10 JKCARO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)Nc1ccccc1 ZINC000019794038 556373430 /nfs/dbraw/zinc/37/34/30/556373430.db2.gz VCOOZDMTSOKTPS-UHFFFAOYSA-N 1 0 455.558 5.017 50 10 JKCARO COc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000032955251 556569887 /nfs/dbraw/zinc/56/98/87/556569887.db2.gz GCAYSGGBTYQERQ-SANMLTNESA-N 1 0 476.020 5.570 50 10 JKCARO CC(C)OCc1cc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2ncccc12 ZINC000008611859 562947825 /nfs/dbraw/zinc/94/78/25/562947825.db2.gz XTJWYCYBUKKHAU-UHFFFAOYSA-N 1 0 459.512 5.206 50 10 JKCARO Cc1nc2ccccc2nc1-c1ccc(N[N+](=O)c2ccc(-c3nc4ccccc4nc3C)cc2)cc1 ZINC000057681134 563206561 /nfs/dbraw/zinc/20/65/61/563206561.db2.gz POCLNTAZLUPPFI-UHFFFAOYSA-N 1 0 483.555 7.341 50 10 JKCARO COc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034682590 569643977 /nfs/dbraw/zinc/64/39/77/569643977.db2.gz OGOFWLMASJNAFH-UHFFFAOYSA-N 1 0 461.581 5.212 50 10 JKCARO CCc1ccc(N(C(=O)c2ccc(F)cc2)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683055 569644176 /nfs/dbraw/zinc/64/41/76/569644176.db2.gz DWXJODOIPKKCRY-UHFFFAOYSA-N 1 0 459.609 5.766 50 10 JKCARO COc1cccc(C[NH+]2CCC(N(C(=O)c3ccccc3OC)c3cccc(C)c3)CC2)c1O ZINC000034683384 569644278 /nfs/dbraw/zinc/64/42/78/569644278.db2.gz FOVXDFWISBUFRZ-UHFFFAOYSA-N 1 0 460.574 5.029 50 10 JKCARO COc1cccc(N(C(=O)c2cccc(Cl)c2)C2CC[NH+](Cc3ccccc3O)CC2)c1 ZINC000034683619 569644484 /nfs/dbraw/zinc/64/44/84/569644484.db2.gz MNRNKAIEFHPXAI-UHFFFAOYSA-N 1 0 450.966 5.366 50 10 JKCARO Cc1ccc(N(C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000034683755 569644651 /nfs/dbraw/zinc/64/46/51/569644651.db2.gz CAUVYNAMMBDYGO-UHFFFAOYSA-N 1 0 498.092 5.574 50 10 JKCARO O=S(=O)(c1ccc(Cl)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000034683905 569644799 /nfs/dbraw/zinc/64/47/99/569644799.db2.gz BYZXLFBEVGIYPB-UHFFFAOYSA-N 1 0 474.985 5.045 50 10 JKCARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000034699024 569648169 /nfs/dbraw/zinc/64/81/69/569648169.db2.gz PGBVOJMCNYLRAG-BHBYDHKZSA-N 1 0 487.663 5.906 50 10 JKCARO COc1ccc(C[N@@H+]2C[C@H](CN(Cc3ccc(F)cc3)C(C)=O)[C@@H](c3ccc(C)cc3)C2)c(O)c1 ZINC000034699279 569648521 /nfs/dbraw/zinc/64/85/21/569648521.db2.gz DZZTVTKMXITLTI-LEAFIULHSA-N 1 0 476.592 5.113 50 10 JKCARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740456 569655310 /nfs/dbraw/zinc/65/53/10/569655310.db2.gz RSXIPGSCBFFSBO-RPLLCQBOSA-N 1 0 453.646 5.248 50 10 JKCARO COc1cccc([C@H]2C[N@H+](Cc3ccc(N(C)C)cc3)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740291 569655365 /nfs/dbraw/zinc/65/53/65/569655365.db2.gz SMMSLVQICRDVMU-LEAFIULHSA-N 1 0 465.682 5.117 50 10 JKCARO Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000065297945 569670684 /nfs/dbraw/zinc/67/06/84/569670684.db2.gz MEAKFKBZOWYORL-AREMUKBSSA-N 1 0 460.021 5.870 50 10 biogenic JKCARO CC(C)[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000065297998 569670692 /nfs/dbraw/zinc/67/06/92/569670692.db2.gz JPHXQEIDGIFACZ-NRFANRHFSA-N 1 0 476.846 5.532 50 10 biogenic JKCARO COc1cccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3O)C2)c1 ZINC000065298026 569670705 /nfs/dbraw/zinc/67/07/05/569670705.db2.gz QJEBXWBBIFEITI-SANMLTNESA-N 1 0 476.020 5.570 50 10 biogenic JKCARO Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc(Cl)cc2)=NC2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000065297973 569670786 /nfs/dbraw/zinc/67/07/86/569670786.db2.gz LITHVWGOKQDLLS-VWLOTQADSA-N 1 0 480.439 6.215 50 10 biogenic JKCARO COc1cccc(-c2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(C)n2-c2ccc(F)cc2)c1 ZINC000035829157 569712696 /nfs/dbraw/zinc/71/26/96/569712696.db2.gz YDRUDNJEUUYJTM-UHFFFAOYSA-N 1 0 497.614 5.995 50 10 JKCARO COc1ccc(C(=O)c2c(C)n(-c3ccc(C)cc3)c3ccc(O)c(C[NH+](C)C)c32)c(OC)c1 ZINC000096592427 569742027 /nfs/dbraw/zinc/74/20/27/569742027.db2.gz UCCOICHYSJANAN-UHFFFAOYSA-N 1 0 458.558 5.263 50 10 JKCARO CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036369763 569773234 /nfs/dbraw/zinc/77/32/34/569773234.db2.gz ANCHELUGTGNZIK-NDEPHWFRSA-N 1 0 455.646 5.580 50 10 JKCARO COc1ccc(C[N@@H+]2C[C@@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@H](c3ccccc3C)C2)c(O)c1 ZINC000105042443 569851821 /nfs/dbraw/zinc/85/18/21/569851821.db2.gz RBCQXDXZUXKJRS-RBJSKKJNSA-N 1 0 490.619 5.615 50 10 JKCARO COc1ccc(C[N@@H+]2C[C@@H](CN(Cc3ccc(F)cc3)C(C)=O)[C@H](c3ccc(C)cc3)C2)c(O)c1 ZINC000105042725 569851879 /nfs/dbraw/zinc/85/18/79/569851879.db2.gz DZZTVTKMXITLTI-LSYYVWMOSA-N 1 0 476.592 5.113 50 10 JKCARO CCCCCCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000239415409 570051817 /nfs/dbraw/zinc/05/18/17/570051817.db2.gz UJSGOICYYICMBC-TUJIQRHUSA-N 1 0 451.699 6.178 50 10 JKCARO CCCCCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000239415408 570051873 /nfs/dbraw/zinc/05/18/73/570051873.db2.gz UJSGOICYYICMBC-RTGMCIFYSA-N 1 0 451.699 6.178 50 10 JKCARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000248127767 570074867 /nfs/dbraw/zinc/07/48/67/570074867.db2.gz PGBVOJMCNYLRAG-FIBWVYCGSA-N 1 0 487.663 5.906 50 10 JKCARO COc1cccc([C@@H]2C[N@H+](Cc3ccc(N(C)C)cc3)C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000248138434 570075292 /nfs/dbraw/zinc/07/52/92/570075292.db2.gz SMMSLVQICRDVMU-LSYYVWMOSA-N 1 0 465.682 5.117 50 10 JKCARO CC(C)CC(=O)O[C@@H]1[C@@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000001005030 194001974 /nfs/dbraw/zinc/00/19/74/194001974.db2.gz IVCDQEWYXBNGOX-WXIBLPIPSA-N 1 0 498.664 5.074 50 10 biogenic JKCARO CCC(=C/c1sc2ccc3ccccc3c2[n+]1C)/C=C1\Sc2ccc3ccccc3c2N1C ZINC000003123167 194228517 /nfs/dbraw/zinc/22/85/17/194228517.db2.gz PKSGFGUEIRRUFZ-UHFFFAOYSA-N 1 0 465.667 7.909 50 10 JKCARO COc1cc(C[N@H+](C)Cc2c(O)ccc3cc(Br)ccc32)ccc1OC(F)F ZINC000003420784 194318639 /nfs/dbraw/zinc/31/86/39/194318639.db2.gz SZEBNYGNQPQRDB-UHFFFAOYSA-N 1 0 452.295 5.550 50 10 JKCARO C[C@H]1C[C@H](C)C[NH+](CCNc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641326 194845719 /nfs/dbraw/zinc/84/57/19/194845719.db2.gz OHXBYGDQJUEMND-OALUTQOASA-N 1 0 458.606 5.419 50 10 JKCARO C[N@H+](CC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1)Cc1ccc(N2CCCCC2)cc1 ZINC000012608887 195053020 /nfs/dbraw/zinc/05/30/20/195053020.db2.gz GHDVRESDRXNTKR-UHFFFAOYSA-N 1 0 494.039 5.003 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(OCC)cc3)ccc21 ZINC000020731708 195210637 /nfs/dbraw/zinc/21/06/37/195210637.db2.gz BWLGDAUBSCGWQG-UHFFFAOYSA-N 1 0 496.765 6.179 50 10 JKCARO C/C(C=C1Sc2oc3ccccc3c2N1CCO)=C\c1sc2oc3ccccc3c2[n+]1CCO ZINC000020806026 195228710 /nfs/dbraw/zinc/22/87/10/195228710.db2.gz HEVSDLBMVPOLAR-UHFFFAOYSA-N 1 0 491.614 5.523 50 10 JKCARO CC[NH+]1CCN([C@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000021486905 195302878 /nfs/dbraw/zinc/30/28/78/195302878.db2.gz PYNLPDWSPAICBQ-AREMUKBSSA-N 1 0 451.699 5.780 50 10 JKCARO CN(C)c1ccc([C@@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022419120 522241797 /nfs/dbraw/zinc/24/17/97/522241797.db2.gz RVUFBEXOABUQMV-RUZDIDTESA-N 1 0 483.443 5.981 50 10 JKCARO C[N@H+](CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)Cc1ccccc1 ZINC000033031566 522765031 /nfs/dbraw/zinc/76/50/31/522765031.db2.gz SVGJWQKRJJNEHS-UHFFFAOYSA-N 1 0 491.679 6.665 50 10 JKCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH+]3CCC(c4ccncc4)CC3)CC2)c1 ZINC000012470098 524358405 /nfs/dbraw/zinc/35/84/05/524358405.db2.gz BEMFFRFHSVJJST-UHFFFAOYSA-N 1 0 470.617 5.191 50 10 JKCARO Cc1cc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000016662666 524695651 /nfs/dbraw/zinc/69/56/51/524695651.db2.gz LRNGFDMCVWCJFQ-UHFFFAOYSA-N 1 0 481.484 6.454 50 10 JKCARO COc1ccc(O)c(C[NH+]2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c1 ZINC000012476037 524737687 /nfs/dbraw/zinc/73/76/87/524737687.db2.gz JRDBTQKVEVDKGO-UHFFFAOYSA-N 1 0 450.510 5.183 50 10 JKCARO COc1ccc(O)c(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1 ZINC000014994976 524738457 /nfs/dbraw/zinc/73/84/57/524738457.db2.gz RRFNPZLFKFJLRK-RUZDIDTESA-N 1 0 482.621 5.197 50 10 JKCARO COc1ccc(O)c(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 ZINC000014881217 524739293 /nfs/dbraw/zinc/73/92/93/524739293.db2.gz IFUKWZYBHCRQSI-XMMPIXPASA-N 1 0 482.621 5.197 50 10 JKCARO COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCC[N@@H+]4CCCC[C@@H]4C)cc2)CCCCC3)c1 ZINC000033114818 525711193 /nfs/dbraw/zinc/71/11/93/525711193.db2.gz PBKZAUSGMMGCAH-QHCPKHFHSA-N 1 0 485.672 6.026 50 10 JKCARO COc1cccc(N(C(=O)c2cccc(Cl)c2)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000034682699 526127289 /nfs/dbraw/zinc/12/72/89/526127289.db2.gz URYBBEMBPYQXMW-UHFFFAOYSA-N 1 0 478.036 5.726 50 10 JKCARO O=[P@](c1ccccc1)([C@@H](c1cc(Br)ccc1O)[NH+]1CCCCC1)N1CCCCC1 ZINC000016490955 527417249 /nfs/dbraw/zinc/41/72/49/527417249.db2.gz VACSDOJFRUDLQZ-MUAVYFROSA-N 1 0 477.383 5.729 50 10 JKCARO O=C(NCCC[NH+]1CCCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000033031563 527664455 /nfs/dbraw/zinc/66/44/55/527664455.db2.gz AGVWKNOITUXMCK-UHFFFAOYSA-N 1 0 455.646 6.019 50 10 JKCARO Oc1ccc(Br)cc1CN1CCC([N@H+](CCc2ccccc2)Cc2ccccc2)CC1 ZINC000002734972 554318765 /nfs/dbraw/zinc/31/87/65/554318765.db2.gz ADGRPEVZUMBXNK-UHFFFAOYSA-N 1 0 479.462 5.864 50 10 JKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3CCN(c4cc(C)ccc4C)CC3)cc1)CC[C@H](C)C2 ZINC000009151464 554938724 /nfs/dbraw/zinc/93/87/24/554938724.db2.gz LJCIIMGYHHMGHE-QHCPKHFHSA-N 1 0 498.715 5.469 50 10 JKCARO Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(N3CCOCC3)cc2)[NH+]2CCCCC2)c1C ZINC000009480675 555260570 /nfs/dbraw/zinc/26/05/70/555260570.db2.gz FAYASAQGIMBVTM-VWLOTQADSA-N 1 0 479.646 5.622 50 10 JKCARO CCCCC[NH+]1CCN(c2ccc(/N=N/c3cnc(-c4ccc(OCCCC)cc4)nc3)cc2)CC1 ZINC000009554231 555350710 /nfs/dbraw/zinc/35/07/10/555350710.db2.gz CXTNLWREEBOVJR-ULIFNZDWSA-N 1 0 486.664 7.050 50 10 JKCARO C[C@@H]1C[C@H](C)CN(c2cc(NCC[N@H+]3C[C@H](C)C[C@H](C)C3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641448 555352078 /nfs/dbraw/zinc/35/20/78/555352078.db2.gz XCNFDXWXYANXTE-FXELSEDVSA-N 1 0 486.660 5.911 50 10 JKCARO C[C@@H]1C[C@H](C)CN(c2cc(NCC[NH+]3CCCCCC3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641391 555352115 /nfs/dbraw/zinc/35/21/15/555352115.db2.gz QCUXZKAPDFXETN-BGYRXZFFSA-N 1 0 472.633 5.809 50 10 JKCARO CCC[NH+]1CCN(c2cc(Nc3cc(C)ccc3C)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009612308 555445180 /nfs/dbraw/zinc/44/51/80/555445180.db2.gz NQNLCAWWJAIMKU-UHFFFAOYSA-N 1 0 466.585 5.932 50 10 JKCARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(C)C)cc4)ccc3n2)CC1 ZINC000013671925 555563594 /nfs/dbraw/zinc/56/35/94/555563594.db2.gz JPGYMRIVRVLJAK-MDWZMJQESA-N 1 0 458.606 5.124 50 10 JKCARO CN(C(=O)c1ccco1)[C@H](Cc1ccc(F)cc1F)C1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000011788038 555822252 /nfs/dbraw/zinc/82/22/52/555822252.db2.gz ZMTYNTYMAJPFJO-HSZRJFAPSA-N 1 0 488.962 5.512 50 10 JKCARO COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1O ZINC000015000252 555844699 /nfs/dbraw/zinc/84/46/99/555844699.db2.gz BFRCOEORJMPPLS-XMMPIXPASA-N 1 0 482.621 5.197 50 10 JKCARO COc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c(O)c1 ZINC000012034907 555888567 /nfs/dbraw/zinc/88/85/67/555888567.db2.gz WGCWLJDADSQUQK-NDEPHWFRSA-N 1 0 484.640 5.341 50 10 JKCARO C[C@@H](Cc1cncs1)[NH2+]C1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000012040843 555893476 /nfs/dbraw/zinc/89/34/76/555893476.db2.gz SHTFADDJNBGPOR-KRWDZBQOSA-N 1 0 488.579 5.604 50 10 JKCARO CC[NH+](CC)CCNC(=O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 ZINC000023335180 556044628 /nfs/dbraw/zinc/04/46/28/556044628.db2.gz ZWRKFOBPOUZHCM-UHFFFAOYSA-N 1 0 454.014 5.197 50 10 JKCARO COc1ccc(N2CC[NH+](CCc3c[nH]c4ccc(NC(=O)c5cc(F)cc(F)c5)cc34)CC2)cc1 ZINC000023458722 556070783 /nfs/dbraw/zinc/07/07/83/556070783.db2.gz KYGGFFONOAYIOI-UHFFFAOYSA-N 1 0 490.554 5.072 50 10 JKCARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cc4ccccc4Cl)ccc2O)N3)C1 ZINC000015947307 556085138 /nfs/dbraw/zinc/08/51/38/556085138.db2.gz YAIWIHZECDHRQK-JOCHJYFZSA-N 1 0 453.995 5.505 50 10 JKCARO CN(C)c1ccc([C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016913993 556177436 /nfs/dbraw/zinc/17/74/36/556177436.db2.gz DCZOQFUGOXCDJN-RFZHRTLMSA-N 1 0 457.662 5.185 50 10 JKCARO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914319 556178288 /nfs/dbraw/zinc/17/82/88/556178288.db2.gz DPIKTWLSFCQEBK-RUZDIDTESA-N 1 0 478.434 5.045 50 10 JKCARO Oc1cc2c(cc1[C@@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCN(c3ccccc3)CC1)OCO2 ZINC000025561811 556221422 /nfs/dbraw/zinc/22/14/22/556221422.db2.gz AVYRXVINWBKIRM-XMMPIXPASA-N 1 0 456.464 5.051 50 10 JKCARO CCCCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000017270679 556249406 /nfs/dbraw/zinc/24/94/06/556249406.db2.gz BLYNMJZKYBSFRZ-GDLZYMKVSA-N 1 0 471.645 5.461 50 10 JKCARO CC[C@H](C)C(=O)O[C@H]1[C@@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000027467928 556279080 /nfs/dbraw/zinc/27/90/80/556279080.db2.gz DTYTUVZVFGDVES-FOMKZASJSA-N 1 0 498.664 5.074 50 10 biogenic JKCARO COc1ccc2ccc(O)c([C@H](c3ccccc3)[NH+]3CCN(C(=O)c4cccs4)CC3)c2c1 ZINC000013097037 556292672 /nfs/dbraw/zinc/29/26/72/556292672.db2.gz YGXXIVUCGJDLEZ-SANMLTNESA-N 1 0 458.583 5.163 50 10 JKCARO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)Nc1ccccc1C ZINC000019794043 556373571 /nfs/dbraw/zinc/37/35/71/556373571.db2.gz VNKLUBCUZMTRFX-UHFFFAOYSA-N 1 0 469.585 5.325 50 10 JKCARO CC(=C\c1sc2ccc3occc3c2[n+]1CCO)/C=C1\Sc2ccc3ccoc3c2N1CCO ZINC000012342774 562959472 /nfs/dbraw/zinc/95/94/72/562959472.db2.gz QACHZRSILHYWPX-UHFFFAOYSA-N 1 0 491.614 5.523 50 10 JKCARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000034698889 569647977 /nfs/dbraw/zinc/64/79/77/569647977.db2.gz QVFPWRVXWCGSRK-OFSOJUDTSA-N 1 0 482.668 6.391 50 10 JKCARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000034699000 569648171 /nfs/dbraw/zinc/64/81/71/569648171.db2.gz BICDHMAHUFEJJV-AZGAKELHSA-N 1 0 460.593 5.545 50 10 JKCARO O=C(c1ccccc1)N(C[C@H]1C[N@@H+](Cc2ccccc2O)C[C@@H]1c1ccccc1)C1CCCCC1 ZINC000034699021 569648175 /nfs/dbraw/zinc/64/81/75/569648175.db2.gz GPVFGARUZLYJPS-XRKRLSELSA-N 1 0 468.641 6.083 50 10 JKCARO Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)c(C)c1 ZINC000065298051 569670647 /nfs/dbraw/zinc/67/06/47/569670647.db2.gz CNAGFGFCTVNPBO-HHHXNRCGSA-N 1 0 474.048 6.178 50 10 biogenic JKCARO Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3O)C2)c(C)c1 ZINC000065298050 569670650 /nfs/dbraw/zinc/67/06/50/569670650.db2.gz CNAGFGFCTVNPBO-MHZLTWQESA-N 1 0 474.048 6.178 50 10 biogenic JKCARO CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298118 569670671 /nfs/dbraw/zinc/67/06/71/569670671.db2.gz HESGGYXXCZLMEH-HSZRJFAPSA-N 1 0 486.454 5.278 50 10 biogenic JKCARO C[N@@H+](CCC=C1c2ccccc2CCc2ccccc21)CCOC(c1ccccc1)c1ccccc1 ZINC000085406236 569710255 /nfs/dbraw/zinc/71/02/55/569710255.db2.gz NBJUQQXFTMQPGJ-UHFFFAOYSA-N 1 0 473.660 7.345 50 10 JKCARO O=C1C[C@@H]([NH2+]Cc2cccc(C(F)(F)F)c2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712902 569767528 /nfs/dbraw/zinc/76/75/28/569767528.db2.gz ZNNJOBGUIQLDKJ-OWYSCGEBSA-N 1 0 452.436 5.543 50 10 JKCARO COc1ccc(C[N@@H+]2C[C@@H](CN(Cc3ccc(F)cc3)C(C)=O)[C@@H](c3ccc(C)cc3)C2)c(O)c1 ZINC000169679798 569870007 /nfs/dbraw/zinc/87/00/07/569870007.db2.gz DZZTVTKMXITLTI-LBNVMWSVSA-N 1 0 476.592 5.113 50 10 JKCARO CCCCCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000239415407 570051842 /nfs/dbraw/zinc/05/18/42/570051842.db2.gz UJSGOICYYICMBC-BZYMTITMSA-N 1 0 451.699 6.178 50 10 JKCARO COc1cccc([C@@H]2C[N@H+](Cc3ccccc3O)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000245327572 570065339 /nfs/dbraw/zinc/06/53/39/570065339.db2.gz KURKGBICOBFNCT-LSYYVWMOSA-N 1 0 490.619 5.554 50 10 JKCARO C[C@@H]1[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H](C)[C@@]1(O)c1ccc(F)cc1 ZINC000252621740 570087363 /nfs/dbraw/zinc/08/73/63/570087363.db2.gz NFVBXKGGLVKYGY-NWLDTOPXSA-N 1 0 461.625 5.503 50 10 JKCARO C[C@@H]1[C@H](c2ccc(N(C)C)cc2)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@@H](C)C1(O)c1ccc(F)cc1 ZINC000252621739 570087396 /nfs/dbraw/zinc/08/73/96/570087396.db2.gz NFVBXKGGLVKYGY-IRRGGTJQSA-N 1 0 461.625 5.503 50 10 JKCARO O=C1c2ccccc2-c2onc3c2c1c(Nc1cccc(F)c1)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000003741829 194359286 /nfs/dbraw/zinc/35/92/86/194359286.db2.gz OHLBQHOXJJSWFA-UHFFFAOYSA-N 1 0 496.586 6.377 50 10 JKCARO CC(C)CC(=O)O[C@H]1[C@@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000004016729 194370056 /nfs/dbraw/zinc/37/00/56/194370056.db2.gz IVCDQEWYXBNGOX-LLTZLZMHSA-N 1 0 498.664 5.074 50 10 biogenic JKCARO CN1c2ccc3ccccc3c2C(C)(C)C1=CC=CC1=[N+](C)c2c(ccc3ccccc23)C1(C)C ZINC000008440070 194448292 /nfs/dbraw/zinc/44/82/92/194448292.db2.gz RUSWTESKTOJLKB-UHFFFAOYSA-N 1 0 457.641 7.867 50 10 JKCARO C[C@@H]1C[C@@H](C)C[NH+](CCNc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641519 194845952 /nfs/dbraw/zinc/84/59/52/194845952.db2.gz ICACSFAJLUEXLS-WOJBJXKFSA-N 1 0 472.633 5.809 50 10 JKCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([N@@H+]3CCCC[C@@H]3c3ccccn3)CC2)c1 ZINC000012726880 195097689 /nfs/dbraw/zinc/09/76/89/195097689.db2.gz ATKIUZPHGJYWON-HHHXNRCGSA-N 1 0 470.617 5.539 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(C)c3C)ccc21 ZINC000020731766 195210548 /nfs/dbraw/zinc/21/05/48/195210548.db2.gz QSVHYLSJMFPKOE-UHFFFAOYSA-N 1 0 480.766 6.397 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(C)cc3)ccc21 ZINC000020731720 195210619 /nfs/dbraw/zinc/21/06/19/195210619.db2.gz WNPFHXCVGGODPD-UHFFFAOYSA-N 1 0 466.739 6.089 50 10 JKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccccc3C)ccc21 ZINC000020731716 195210686 /nfs/dbraw/zinc/21/06/86/195210686.db2.gz BMGJRLYQNINWCK-UHFFFAOYSA-N 1 0 466.739 6.089 50 10 JKCARO CCOCCCNc1cc(N2CC[NH+](C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020857863 195232296 /nfs/dbraw/zinc/23/22/96/195232296.db2.gz BMDAQLFMMMEVLR-UHFFFAOYSA-N 1 0 488.632 5.332 50 10 JKCARO CCCC[NH+](CCCC)C[C@H](O)Cn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc21 ZINC000008756857 520495537 /nfs/dbraw/zinc/49/55/37/520495537.db2.gz MJICQGMQLJIKBI-SSGMYWTASA-N 1 0 486.660 5.711 50 10 JKCARO CCCCOc1ccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022419204 520887893 /nfs/dbraw/zinc/88/78/93/520887893.db2.gz NXFQMCVXPUIIKT-GDLZYMKVSA-N 1 0 486.660 5.853 50 10 JKCARO CN(C)c1ccc(C[NH+]2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 ZINC000014995946 522177409 /nfs/dbraw/zinc/17/74/09/522177409.db2.gz RPKQOMLTTMUAEO-SANMLTNESA-N 1 0 491.705 5.043 50 10 JKCARO CN(C)c1ccc([C@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022419123 522246685 /nfs/dbraw/zinc/24/66/85/522246685.db2.gz RVUFBEXOABUQMV-VWLOTQADSA-N 1 0 483.443 5.981 50 10 JKCARO COc1ccc(OC)c(-c2ccc(O)c(C[NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)c2)c1 ZINC000012219069 524794337 /nfs/dbraw/zinc/79/43/37/524794337.db2.gz JGERJMYTWKOYNU-UHFFFAOYSA-N 1 0 453.966 5.213 50 10 JKCARO O=[P@@](c1ccccc1)([C@H](c1cc(Br)ccc1O)[NH+]1CCCCC1)N1CCCCC1 ZINC000016490967 527416703 /nfs/dbraw/zinc/41/67/03/527416703.db2.gz VACSDOJFRUDLQZ-BTYSJIOQSA-N 1 0 477.383 5.729 50 10 JKCARO CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000009282629 555052193 /nfs/dbraw/zinc/05/21/93/555052193.db2.gz VNDRKTXYLQGOEN-OIKPOIBNSA-N 1 0 470.057 5.493 50 10 JKCARO COc1cc(C2=NN3[C@@H](C2)c2ccccc2OC32CC[NH+]([C@@H]3CCCc4ccccc43)CC2)ccc1O ZINC000009328635 555099334 /nfs/dbraw/zinc/09/93/34/555099334.db2.gz DKFADJYGARCBKX-SXOMAYOGSA-N 1 0 495.623 5.814 50 10 JKCARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406139 555166024 /nfs/dbraw/zinc/16/60/24/555166024.db2.gz UUCPVNZMOSFWME-QHCPKHFHSA-N 1 0 455.646 6.017 50 10 JKCARO O=C(NCCC[NH+]1CCCCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406137 555166044 /nfs/dbraw/zinc/16/60/44/555166044.db2.gz PQAPQRFJDBONSS-UHFFFAOYSA-N 1 0 455.646 6.019 50 10 JKCARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCC4)cc2)C1 ZINC000009406145 555166080 /nfs/dbraw/zinc/16/60/80/555166080.db2.gz KNKOWDRRNBMKKH-DNQXCXABSA-N 1 0 469.673 6.121 50 10 JKCARO C[C@@H]1C[C@@H](C)CN(c2cc(NCC[NH+]3CCCCCC3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641398 555351977 /nfs/dbraw/zinc/35/19/77/555351977.db2.gz QCUXZKAPDFXETN-WOJBJXKFSA-N 1 0 472.633 5.809 50 10 JKCARO CC1CC[NH+](CCNc2cc(N3C[C@@H](C)C[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009641419 555352161 /nfs/dbraw/zinc/35/21/61/555352161.db2.gz VAWWESHTICSKRL-PMACEKPBSA-N 1 0 472.633 5.665 50 10 JKCARO Oc1ccc2cc(Br)ccc2c1C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022037787 555865153 /nfs/dbraw/zinc/86/51/53/555865153.db2.gz FBZLNYGQMGEZJG-UHFFFAOYSA-N 1 0 487.441 6.215 50 10 JKCARO CCOc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c1O ZINC000012004343 555883429 /nfs/dbraw/zinc/88/34/29/555883429.db2.gz APQSHRKVJMQDIV-NDEPHWFRSA-N 1 0 498.667 5.731 50 10 JKCARO COc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c(O)c1 ZINC000012034905 555888437 /nfs/dbraw/zinc/88/84/37/555888437.db2.gz WGCWLJDADSQUQK-MUUNZHRXSA-N 1 0 484.640 5.341 50 10 JKCARO COc1ccc(-n2c(CCC(=O)NCC[C@H]3CCC[N@@H+]3C)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023425646 556053460 /nfs/dbraw/zinc/05/34/60/556053460.db2.gz ITIZMAKVBBNAGT-JOCHJYFZSA-N 1 0 466.025 5.339 50 10 JKCARO COc1ccc(-n2c(CCC(=O)NCC[C@@H]3CCC[N@@H+]3C)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023425641 556053584 /nfs/dbraw/zinc/05/35/84/556053584.db2.gz ITIZMAKVBBNAGT-QFIPXVFZSA-N 1 0 466.025 5.339 50 10 JKCARO CCOc1cc(Cl)c(Cl)c([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C(C)C)C4)c1O ZINC000015947078 556084368 /nfs/dbraw/zinc/08/43/68/556084368.db2.gz SCWKDRBFXMBMNM-SFHVURJKSA-N 1 0 456.395 5.355 50 10 JKCARO CC(C)[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cc4ccccc4Cl)ccc2O)N3)C1 ZINC000015947082 556084708 /nfs/dbraw/zinc/08/47/08/556084708.db2.gz SOAMVBUSIGFCMX-QHCPKHFHSA-N 1 0 468.022 5.893 50 10 JKCARO CN(C)c1ccc([C@H](CNC(=O)c2cccc(C(F)(F)F)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914484 556178484 /nfs/dbraw/zinc/17/84/84/556178484.db2.gz JMNGLPHPUWEGSU-VWLOTQADSA-N 1 0 467.535 5.301 50 10 JKCARO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)Nc1ccc(C(C)C)cc1 ZINC000019794041 556373396 /nfs/dbraw/zinc/37/33/96/556373396.db2.gz IRPVZWJEPXJARN-UHFFFAOYSA-N 1 0 497.639 6.140 50 10 JKCARO COc1ccc(OC)c(-c2ccc(O)c(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)c1 ZINC000055053806 569590638 /nfs/dbraw/zinc/59/06/38/569590638.db2.gz RDVTVYLGMAWBOE-UHFFFAOYSA-N 1 0 472.507 5.417 50 10 JKCARO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[N@H+](C)Cc4ccccc4)c32)cc1Cl ZINC000008717882 569596914 /nfs/dbraw/zinc/59/69/14/569596914.db2.gz DQEUMSCZXMAAKG-UHFFFAOYSA-N 1 0 464.949 5.993 50 10 JKCARO Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000034683726 569644613 /nfs/dbraw/zinc/64/46/13/569644613.db2.gz MSEZHETZWPYCQW-UHFFFAOYSA-N 1 0 481.637 5.060 50 10 JKCARO Cc1ccc(N(C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccccc2C)cc1 ZINC000034683796 569644673 /nfs/dbraw/zinc/64/46/73/569644673.db2.gz YYTKFPVVWFHOMQ-UHFFFAOYSA-N 1 0 477.674 5.229 50 10 JKCARO CCOc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000065298006 569670658 /nfs/dbraw/zinc/67/06/58/569670658.db2.gz QUFDXXSDSJYAMJ-MHZLTWQESA-N 1 0 490.047 5.960 50 10 biogenic JKCARO Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000065297943 569670712 /nfs/dbraw/zinc/67/07/12/569670712.db2.gz MEAKFKBZOWYORL-SANMLTNESA-N 1 0 460.021 5.870 50 10 biogenic JKCARO CC[NH+](CC)CCC[C@H](C)NC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2F)c1C ZINC000035829067 569712739 /nfs/dbraw/zinc/71/27/39/569712739.db2.gz VPINBAUIKHSIGV-IBGZPJMESA-N 1 0 453.577 5.971 50 10 JKCARO CC[NH+](CC)CCC[C@@H](C)NC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2F)c1C ZINC000035829066 569712778 /nfs/dbraw/zinc/71/27/78/569712778.db2.gz VPINBAUIKHSIGV-LJQANCHMSA-N 1 0 453.577 5.971 50 10 JKCARO COc1ccc(OC)c(C(=O)c2c(C)n(-c3ccc(C)cc3)c3ccc(O)c(C[NH+](C)C)c32)c1 ZINC000096592430 569742013 /nfs/dbraw/zinc/74/20/13/569742013.db2.gz DWBBULPYVASTOR-UHFFFAOYSA-N 1 0 458.558 5.263 50 10 JKCARO C[C@@H]([NH2+][C@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000100712925 569767496 /nfs/dbraw/zinc/76/74/96/569767496.db2.gz UEVZMHVXMGTKGP-NMOKJYFDSA-N 1 0 456.590 5.928 50 10 JKCARO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036369764 569773262 /nfs/dbraw/zinc/77/32/62/569773262.db2.gz ANCHELUGTGNZIK-MUUNZHRXSA-N 1 0 455.646 5.580 50 10 JKCARO C[C@@H]1C[C@H](C)C[N@@H+](CCNc2cc(N3C[C@@H](C)C[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000103643147 569836888 /nfs/dbraw/zinc/83/68/88/569836888.db2.gz XCNFDXWXYANXTE-WOZUAGRISA-N 1 0 486.660 5.911 50 10 JKCARO COc1ccc(C[N@@H+]2C[C@@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@@H](c3ccccc3C)C2)c(O)c1 ZINC000169679689 569869954 /nfs/dbraw/zinc/86/99/54/569869954.db2.gz RBCQXDXZUXKJRS-CUBQBAPOSA-N 1 0 490.619 5.615 50 10 JKCARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000248136100 570075120 /nfs/dbraw/zinc/07/51/20/570075120.db2.gz RSXIPGSCBFFSBO-IGKIAQTJSA-N 1 0 453.646 5.248 50 10 JKCARO C[C@@H]1[C@H](c2ccc(N(C)C)cc2)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H](C)[C@@]1(O)c1ccc(F)cc1 ZINC000252621742 570087378 /nfs/dbraw/zinc/08/73/78/570087378.db2.gz NFVBXKGGLVKYGY-YTXCJMJKSA-N 1 0 461.625 5.503 50 10 JKCARO