smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@H]1C[NH+]2CCc3c4ccc(O)cc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000006040346 562936526 /nfs/dbraw/zinc/93/65/26/562936526.db2.gz DGQWMSVZRIPJMR-HVYZTVOGSA-N 2 2 466.629 5.695 1 30 JKEFLP C=C[C@H]1C[NH+]2CCc3c4ccc(O)cc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000006040346 562936528 /nfs/dbraw/zinc/93/65/28/562936528.db2.gz DGQWMSVZRIPJMR-HVYZTVOGSA-N 2 2 466.629 5.695 1 30 JKEFLP C=C[C@H]1C[N@H+]2CCc3c4ccc(O)cc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000006040346 562936530 /nfs/dbraw/zinc/93/65/30/562936530.db2.gz DGQWMSVZRIPJMR-HVYZTVOGSA-N 2 2 466.629 5.695 1 30 JKEFLP C=C[C@H]1C[N@@H+]2CCc3c4ccc(O)cc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000006040346 562936532 /nfs/dbraw/zinc/93/65/32/562936532.db2.gz DGQWMSVZRIPJMR-HVYZTVOGSA-N 2 2 466.629 5.695 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000009293981 562955839 /nfs/dbraw/zinc/95/58/39/562955839.db2.gz QPVVEWNCFBEZTH-OJJWHYOESA-N 2 2 476.835 6.371 1 30 JKEFLP Cc1ccc(C[C@@H](CCNC(NCCCc2c[nH]c[nH+]2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026176301 563023504 /nfs/dbraw/zinc/02/35/04/563023504.db2.gz YDOLMFMKLFDGQU-RUZDIDTESA-N 2 2 472.681 5.330 1 30 JKEFLP Cc1ccc(C[C@@H](CCNC(NCCCc2c[nH+]c[nH]2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026176301 563023506 /nfs/dbraw/zinc/02/35/06/563023506.db2.gz YDOLMFMKLFDGQU-RUZDIDTESA-N 2 2 472.681 5.330 1 30 JKEFLP C=CCNc1nc(N2CCC([NH2+]CCC(c3ccccc3)c3ccccc3)CC2)nc(NCCC)[nH+]1 ZINC000026497766 563028811 /nfs/dbraw/zinc/02/88/11/563028811.db2.gz NEUQJYFIZKPHRP-UHFFFAOYSA-N 2 2 485.680 5.072 1 30 JKEFLP C=CCNc1nc(NCCC)[nH+]c(N2CCC([NH2+]CCC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000026497766 563028813 /nfs/dbraw/zinc/02/88/13/563028813.db2.gz NEUQJYFIZKPHRP-UHFFFAOYSA-N 2 2 485.680 5.072 1 30 JKEFLP C=CCNc1nc(NCCC)nc(N2CCC([NH2+]CCC(c3ccccc3)c3ccccc3)CC2)[nH+]1 ZINC000026497766 563028815 /nfs/dbraw/zinc/02/88/15/563028815.db2.gz NEUQJYFIZKPHRP-UHFFFAOYSA-N 2 2 485.680 5.072 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3cc(Cl)ccc3c(=O)c21 ZINC000027086565 563039170 /nfs/dbraw/zinc/03/91/70/563039170.db2.gz AAWFFIKIQUOWQS-APYYXTLJSA-N 2 2 476.835 5.959 1 30 JKEFLP CC[NH+](CC)CC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027087880 563039284 /nfs/dbraw/zinc/03/92/84/563039284.db2.gz OOMZUFARHFKYFY-WXJTWXPQSA-N 2 2 490.862 6.349 1 30 JKEFLP C[C@H](C[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21)[NH+](C)C ZINC000027088124 563039295 /nfs/dbraw/zinc/03/92/95/563039295.db2.gz IYEMKLWMRYOYIC-VUFIIJKXSA-N 2 2 475.942 5.670 1 30 JKEFLP CSc1ccc([C@H]2Cc3[nH]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCC[NH+](C)C)C2)cc1 ZINC000027091608 563039526 /nfs/dbraw/zinc/03/95/26/563039526.db2.gz OWIXMDVQABIPCS-QNAXDZHFSA-N 2 2 454.039 5.374 1 30 JKEFLP C[NH+](C)C1CC[NH+](CCc2c(C#Cc3ccc(Cl)cc3Cl)sc3ccccc32)CC1 ZINC000027526289 563045607 /nfs/dbraw/zinc/04/56/07/563045607.db2.gz FXXMMSPXYDJMGW-UHFFFAOYSA-N 2 2 457.470 6.176 1 30 JKEFLP CCOc1ccc(Cc2[nH+]c3cc(NC(=N)c4cccs4)ccc3n2CC[NH+](CC)CC)cc1 ZINC000035076022 563118869 /nfs/dbraw/zinc/11/88/69/563118869.db2.gz VHCJGRIHHCFASW-UHFFFAOYSA-N 2 2 475.662 5.466 1 30 JKEFLP CCCCCCCCC[C@H]1[NH+]=C(N)NC(=[NH2+])N1OCCCOc1cc(Cl)c(Cl)cc1Cl ZINC000043366177 563169729 /nfs/dbraw/zinc/16/97/29/563169729.db2.gz ZCRIUQDEUVZKDU-IBGZPJMESA-N 2 2 492.879 5.759 1 30 JKEFLP CCCCCCC[C@H]1CCc2cccc3c(CC[NH+]4CCN(c5cc(C)cc[nH+]5)CC4)c(C)n1c32 ZINC000043946867 563171405 /nfs/dbraw/zinc/17/14/05/563171405.db2.gz FPIUMCLGIRRCOE-MHZLTWQESA-N 2 2 472.721 6.866 1 30 JKEFLP CC[NH+](CC)CCC[C@H](C)[NH+]=C(Nc1ccc(C#N)cc1O)Nc1ccccc1Br ZINC000045228419 563180370 /nfs/dbraw/zinc/18/03/70/563180370.db2.gz YZGZPIRKUCFNPM-KRWDZBQOSA-N 2 2 472.431 5.417 1 30 JKEFLP CCCCCCCCCCCCN1C(=O)c2cccc3c(NCC[NH2+]CC[NH+](C)C)ccc(c32)C1=O ZINC000049762102 563203332 /nfs/dbraw/zinc/20/33/32/563203332.db2.gz SATGSKMWRADRHF-UHFFFAOYSA-N 2 2 494.724 5.920 1 30 JKEFLP CCCCCCCCCCCCCCCC[NH+]1C=CC(=C/C=C2\c3ccccc3[NH+]=C2C)C=C1 ZINC000367722012 570185260 /nfs/dbraw/zinc/18/52/60/570185260.db2.gz WRMDHLBKUYLKFQ-SWKFRHMKSA-N 2 2 458.734 9.927 1 30 JKEFLP CC(C)[NH+](CCOc1ccc(NC(=[NH+]c2ccc(Cl)c(Cl)c2)c2ccccc2)cc1)C(C)C ZINC000001853232 562923486 /nfs/dbraw/zinc/92/34/86/562923486.db2.gz YCHDAUGVHFGKKT-UHFFFAOYSA-N 2 2 484.471 7.681 1 30 JKEFLP C/C(CCN1CCCCc2[nH+]c(C)c(C)cc21)=N\O[C@@H](C)CN1CCCCc2[nH+]c(C)c(C)cc21 ZINC000003965234 562931111 /nfs/dbraw/zinc/93/11/11/562931111.db2.gz PQCZLFZLWVVYDJ-JZRQUBEPSA-N 2 2 477.697 5.867 3 30 JKEFLP Cc1ccc2[nH]c(C3CC[NH+](Cc4ccc(-c5ncc(C#N)cc5-c5ccccc5)cc4)CC3)[nH+]c2c1 ZINC000014957974 563008051 /nfs/dbraw/zinc/00/80/51/563008051.db2.gz KOJPWIUIKNIADX-UHFFFAOYSA-N 2 2 483.619 6.852 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3cccc(Cl)c3c(=O)c21 ZINC000027084977 563039151 /nfs/dbraw/zinc/03/91/51/563039151.db2.gz CVQWYWHYDBEXNW-YFMMNMFTSA-N 2 2 475.942 5.671 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(F)cc3c(=O)c21 ZINC000027087564 563039310 /nfs/dbraw/zinc/03/93/10/563039310.db2.gz RACYILFFYGISNY-OIRWQNPYSA-N 2 2 459.487 5.157 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(Cl)c(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027090568 563039482 /nfs/dbraw/zinc/03/94/82/563039482.db2.gz MGRBSEXNHYZSSS-DIGIQAAXSA-N 2 2 476.835 5.959 1 30 JKEFLP CSc1ccc([C@@H]2Cc3[nH]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCC[NH+](C)C)C2)cc1 ZINC000027091614 563039503 /nfs/dbraw/zinc/03/95/03/563039503.db2.gz OWIXMDVQABIPCS-UPWLQVFWSA-N 2 2 454.039 5.374 1 30 JKEFLP CCc1ccc2[nH]c3c(c(=O)c2c1)C(=[NH+]CCC[NH+](C)C)C[C@@H](c1ccc(C(F)(F)F)cc1)C3 ZINC000027094960 563039725 /nfs/dbraw/zinc/03/97/25/563039725.db2.gz IEDTYRVFACWVDZ-BNZHDBJFSA-N 2 2 469.551 5.580 1 30 JKEFLP N#CCOc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029568874 563107550 /nfs/dbraw/zinc/10/75/50/563107550.db2.gz FWVNIQVKUXPNNK-UHFFFAOYSA-N 2 2 483.591 5.245 1 30 JKEFLP CCOc1ccc(Cc2[nH+]c3ccc(NC(=N)c4cccs4)cc3n2CC[NH+](CC)CC)cc1 ZINC000034874710 563117162 /nfs/dbraw/zinc/11/71/62/563117162.db2.gz FDAOGNNXBPLBAD-UHFFFAOYSA-N 2 2 475.662 5.466 1 30 JKEFLP CCOc1ccc(Cc2[nH+]c3cc(NC(=N)c4cccs4)ccc3n2CC[C@@H]2CCC[N@@H+]2C)cc1 ZINC000034875360 563117241 /nfs/dbraw/zinc/11/72/41/563117241.db2.gz RYNLDURYEJGSKJ-QFIPXVFZSA-N 2 2 487.673 5.609 1 30 JKEFLP CCOc1ccc(Cc2[nH+]c3cc(NC(=N)c4cccs4)ccc3n2CC[C@@H]2CCC[N@H+]2C)cc1 ZINC000034875360 563117243 /nfs/dbraw/zinc/11/72/43/563117243.db2.gz RYNLDURYEJGSKJ-QFIPXVFZSA-N 2 2 487.673 5.609 1 30 JKEFLP CC[NH+](CC)CCC[C@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1CCc1cccc2ccccc21 ZINC000036284614 563125156 /nfs/dbraw/zinc/12/51/56/563125156.db2.gz PTDGJWDFBQJPES-NRFANRHFSA-N 2 2 476.640 5.319 1 30 JKEFLP CC[NH+](CC)CCC[C@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1CCc1ccc2ccccc2c1 ZINC000036284520 563125193 /nfs/dbraw/zinc/12/51/93/563125193.db2.gz BGDRDTOCXOOJQF-NRFANRHFSA-N 2 2 476.640 5.319 1 30 JKEFLP CC[NH+](CC)CCC[C@@H](C)[NH+]=C(Nc1ccc(C#N)cc1O)Nc1ccccc1Br ZINC000045228416 563180375 /nfs/dbraw/zinc/18/03/75/563180375.db2.gz YZGZPIRKUCFNPM-QGZVFWFLSA-N 2 2 472.431 5.417 1 30 JKEFLP C[N@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCn1cc[nH+]c1)C1CCCCC1 ZINC000045497361 563196053 /nfs/dbraw/zinc/19/60/53/563196053.db2.gz DIFPTFWNTBLXPM-UHFFFAOYSA-N 2 2 495.631 5.212 1 30 JKEFLP C[N@@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCn1cc[nH+]c1)C1CCCCC1 ZINC000045497361 563196054 /nfs/dbraw/zinc/19/60/54/563196054.db2.gz DIFPTFWNTBLXPM-UHFFFAOYSA-N 2 2 495.631 5.212 1 30 JKEFLP CCCCCCCCCCCCCCCC[NH+]1C=CC(=C/C=C2/c3ccccc3[NH+]=C2C)C=C1 ZINC000367722011 570185252 /nfs/dbraw/zinc/18/52/52/570185252.db2.gz WRMDHLBKUYLKFQ-JBASAIQMSA-N 2 2 458.734 9.927 1 30 JKEFLP CC#Cc1ccc(-c2ccc(C(=O)C3CCC(C[NH2+][C@@H](C[NH2+]C)c4ccccc4)CC3)s2)s1 ZINC000085592357 560065818 /nfs/dbraw/zinc/06/58/18/560065818.db2.gz CXTOWLNDZOMVKY-JVPYDEADSA-N 2 2 476.711 6.387 1 30 biogenic,in-vitro JKEFLP C/C(CCN1CCCCc2[nH+]c(C)c(C)cc21)=N\O[C@@H](C)CN1CCCc2[nH+]c(C)c(C)cc21 ZINC000003965235 562931145 /nfs/dbraw/zinc/93/11/45/562931145.db2.gz CWWWDOXXCMHMKO-BMPDOFJVSA-N 2 2 463.670 5.477 1 30 JKEFLP C/C(CCN1CCCCc2[nH+]c(C)c(C)cc21)=N\O[C@H](C)CN1CCCc2[nH+]c(C)c(C)cc21 ZINC000008582341 562939653 /nfs/dbraw/zinc/93/96/53/562939653.db2.gz CWWWDOXXCMHMKO-BJFAZZHASA-N 2 2 463.670 5.477 1 30 JKEFLP C=CCNc1cc(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650775 562981543 /nfs/dbraw/zinc/98/15/43/562981543.db2.gz XVWMVNQEZILQQG-UHFFFAOYSA-N 2 2 468.649 5.063 1 30 JKEFLP C=CCNc1cc(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)[nH+]c(NCC=C)n1 ZINC000013650775 562981544 /nfs/dbraw/zinc/98/15/44/562981544.db2.gz XVWMVNQEZILQQG-UHFFFAOYSA-N 2 2 468.649 5.063 1 30 JKEFLP C=C[C@H]1C[NH+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000014616157 563006096 /nfs/dbraw/zinc/00/60/96/563006096.db2.gz JICXOAIUPFUZPK-LZBZAAENSA-N 2 2 450.630 5.990 1 30 JKEFLP C=C[C@H]1C[NH+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000014616157 563006097 /nfs/dbraw/zinc/00/60/97/563006097.db2.gz JICXOAIUPFUZPK-LZBZAAENSA-N 2 2 450.630 5.990 1 30 JKEFLP C=C[C@H]1C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000014616157 563006098 /nfs/dbraw/zinc/00/60/98/563006098.db2.gz JICXOAIUPFUZPK-LZBZAAENSA-N 2 2 450.630 5.990 1 30 JKEFLP C=C[C@H]1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000014616157 563006099 /nfs/dbraw/zinc/00/60/99/563006099.db2.gz JICXOAIUPFUZPK-LZBZAAENSA-N 2 2 450.630 5.990 1 30 JKEFLP Cc1ccc(C[C@H](CCNC(NCCCc2c[nH]c[nH+]2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026176308 563023605 /nfs/dbraw/zinc/02/36/05/563023605.db2.gz YDOLMFMKLFDGQU-VWLOTQADSA-N 2 2 472.681 5.330 1 30 JKEFLP Cc1ccc(C[C@H](CCNC(NCCCc2c[nH+]c[nH]2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026176308 563023607 /nfs/dbraw/zinc/02/36/07/563023607.db2.gz YDOLMFMKLFDGQU-VWLOTQADSA-N 2 2 472.681 5.330 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027091431 563039523 /nfs/dbraw/zinc/03/95/23/563039523.db2.gz IFVCLEFQGUJEES-OIRWQNPYSA-N 2 2 475.942 5.671 1 30 JKEFLP C[C@@H](C/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)[NH+](C)C ZINC000027100934 563039947 /nfs/dbraw/zinc/03/99/47/563039947.db2.gz CCANBUNTBQGCPA-UPLVMDMLSA-N 2 2 491.941 5.380 1 30 JKEFLP CC[NH+](CC)CC(=O)Nc1nc2c(cc(Cl)c3nc(NC(=O)C[NH+](CC)CC)sc23)s1 ZINC000027110104 563040625 /nfs/dbraw/zinc/04/06/25/563040625.db2.gz HYSKRFWKRXGPGI-UHFFFAOYSA-N 2 2 483.063 5.419 1 30 JKEFLP C[NH+](C)C1CC[NH+](CCc2c(COc3ccc(C#N)cc3Br)sc3ccccc32)CC1 ZINC000027548385 563045851 /nfs/dbraw/zinc/04/58/51/563045851.db2.gz VMOCYNVTLKUVNT-UHFFFAOYSA-N 2 2 498.490 5.683 1 30 JKEFLP COc1ccc([C@@](C#N)(CCC[NH2+]C2CC[NH+](C/C=C/c3ccccc3)CC2)C(C)C)cc1OC ZINC000028463927 563064896 /nfs/dbraw/zinc/06/48/96/563064896.db2.gz NOBFVYBDBLIHPP-XENSOHIFSA-N 2 2 475.677 5.669 1 30 JKEFLP C(=[NH+]Nc1ccccc1)c1ccc(N2CCN(c3ccc(C=[NH+]Nc4ccccc4)cc3)CC2)cc1 ZINC000038801415 563135439 /nfs/dbraw/zinc/13/54/39/563135439.db2.gz STHOLVQORPIXKI-QBRCKEFASA-N 2 2 474.612 5.905 1 30 JKEFLP CCCCCCC[C@@H]1CCc2cccc3c(CC[NH+]4CCN(c5cc(C)cc[nH+]5)CC4)c(C)n1c32 ZINC000043946861 563171426 /nfs/dbraw/zinc/17/14/26/563171426.db2.gz FPIUMCLGIRRCOE-HHHXNRCGSA-N 2 2 472.721 6.866 1 30 JKEFLP Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(C[NH+]2CCC([NH+](C)C)CC2)cc1 ZINC000049052097 563200132 /nfs/dbraw/zinc/20/01/32/563200132.db2.gz XEHZTUCPROUDNJ-CMDGGOBGSA-N 2 2 490.655 6.183 1 30 JKEFLP Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(C[NH+]2CCC([NH+](C)C)CC2)n1 ZINC000049090081 563202083 /nfs/dbraw/zinc/20/20/83/563202083.db2.gz ICQQDVZUHPTFPS-BQYQJAHWSA-N 2 2 491.643 5.578 1 30 JKEFLP C[NH+](C)C1CC[NH+](CCc2c(COc3ccc(Br)cc3C#N)sc3ccccc32)CC1 ZINC000000582239 562917999 /nfs/dbraw/zinc/91/79/99/562917999.db2.gz SFJJSIWDHZUMHD-UHFFFAOYSA-N 2 2 498.490 5.683 1 30 JKEFLP C/C(CCN1CCCc2[nH+]c(C)c(C)cc21)=N\O[C@@H](C)CN1CCCCc2[nH+]c(C)c(C)cc21 ZINC000003965275 562931231 /nfs/dbraw/zinc/93/12/31/562931231.db2.gz INEWYSBMTXAZSW-BMPDOFJVSA-N 2 2 463.670 5.477 1 30 JKEFLP C[C@@H](C[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21)[NH+](C)C ZINC000027088116 563039303 /nfs/dbraw/zinc/03/93/03/563039303.db2.gz IYEMKLWMRYOYIC-OAGBKGQKSA-N 2 2 475.942 5.670 1 30 JKEFLP C[C@@H](C[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21)[NH+](C)C ZINC000027088130 563039330 /nfs/dbraw/zinc/03/93/30/563039330.db2.gz IYEMKLWMRYOYIC-NFJMEDIFSA-N 2 2 475.942 5.670 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2cccc(C(F)(F)F)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027092304 563039631 /nfs/dbraw/zinc/03/96/31/563039631.db2.gz FAGSSZKKFLBWEY-QIBGTUKJSA-N 2 2 475.942 5.671 1 30 JKEFLP CCc1ccc2[nH]c3c(c(=O)c2c1)C(=[NH+]CCC[NH+](C)C)C[C@H](c1ccc(C(F)(F)F)cc1)C3 ZINC000027094952 563039765 /nfs/dbraw/zinc/03/97/65/563039765.db2.gz IEDTYRVFACWVDZ-USBHHMJNSA-N 2 2 469.551 5.580 1 30 JKEFLP CC[NH+](CC)CC[NH+]=C1C[C@H](c2ccc(Cl)c(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027100706 563039932 /nfs/dbraw/zinc/03/99/32/563039932.db2.gz FSQFFEDJRBNIJT-BJSIEGMLSA-N 2 2 490.862 6.349 1 30 JKEFLP C[C@H](C/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)[NH+](C)C ZINC000027100937 563039955 /nfs/dbraw/zinc/03/99/55/563039955.db2.gz CCANBUNTBQGCPA-GNAPRJPRSA-N 2 2 491.941 5.380 1 30 JKEFLP CCN(CC)C(=O)c1ccc(/C(=[NH+]/c2ccc(Cl)cc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000029467737 563104291 /nfs/dbraw/zinc/10/42/91/563104291.db2.gz LZMYCVJZKQEEQL-PNOGMODKSA-N 2 2 489.063 5.718 1 30 JKEFLP CCOc1ccc(Cc2nc3cc(NC(=[NH2+])c4ccsc4)ccc3n2CC[NH+](CC)CC)cc1 ZINC000034875357 563117304 /nfs/dbraw/zinc/11/73/04/563117304.db2.gz ZCKDTLAYEJZFOJ-UHFFFAOYSA-N 2 2 475.662 5.466 1 30 JKEFLP CCOc1ccc(Cc2[nH+]c3cc(NC(=N)c4cccs4)ccc3n2CC[C@H]2CCC[N@@H+]2C)cc1 ZINC000034875361 563117314 /nfs/dbraw/zinc/11/73/14/563117314.db2.gz RYNLDURYEJGSKJ-JOCHJYFZSA-N 2 2 487.673 5.609 1 30 JKEFLP CCOc1ccc(Cc2[nH+]c3cc(NC(=N)c4cccs4)ccc3n2CC[C@H]2CCC[N@H+]2C)cc1 ZINC000034875361 563117316 /nfs/dbraw/zinc/11/73/16/563117316.db2.gz RYNLDURYEJGSKJ-JOCHJYFZSA-N 2 2 487.673 5.609 1 30 JKEFLP CC[NH+](CC)CCC[C@@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1CCc1cccc2ccccc21 ZINC000036284610 563125174 /nfs/dbraw/zinc/12/51/74/563125174.db2.gz PTDGJWDFBQJPES-OAQYLSRUSA-N 2 2 476.640 5.319 1 30 JKEFLP COc1cccc(-c2cc(C[NH+](C)C)cc3cc([C@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040898223 563154213 /nfs/dbraw/zinc/15/42/13/563154213.db2.gz VTTUTHTUYFRALO-SSEXGKCCSA-N 2 2 492.579 5.059 1 30 JKEFLP COc1cccc(-c2cc(C[NH+](C)C)cc3cc([C@@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040898220 563154232 /nfs/dbraw/zinc/15/42/32/563154232.db2.gz VTTUTHTUYFRALO-PMERELPUSA-N 2 2 492.579 5.059 1 30 JKEFLP CCCCCCCCC[C@@H]1[NH+]=C(N)NC(=[NH2+])N1OCCCOc1cc(Cl)c(Cl)cc1Cl ZINC000043366175 563169751 /nfs/dbraw/zinc/16/97/51/563169751.db2.gz ZCRIUQDEUVZKDU-LJQANCHMSA-N 2 2 492.879 5.759 1 30 JKEFLP CCCCCCCCCCCCCCCCNc1ccc(C=[NH+]NC(=[NH2+])NCc2ccccc2)cc1 ZINC000043705799 563170944 /nfs/dbraw/zinc/17/09/44/563170944.db2.gz GKTXSDFDOHBOGL-LSWMGQQCSA-N 2 2 491.768 8.018 1 30 JKEFLP N#Cc1ccc(NC(Nc2ccccc2Cl)=[NH+]C2CC[NH+](Cc3ccccc3)CC2)c(O)c1 ZINC000045187472 563174458 /nfs/dbraw/zinc/17/44/58/563174458.db2.gz AZSIWXUMYCGBIW-UHFFFAOYSA-N 2 2 459.981 5.271 1 30 JKEFLP Cc1c[nH]c(-c2cccc(C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)c2)[nH+]1 ZINC000045229717 563180955 /nfs/dbraw/zinc/18/09/55/563180955.db2.gz KOYROVTTYHOSOH-UHFFFAOYSA-N 2 2 481.644 5.036 1 30 JKEFLP Cc1c[nH]c(-c2cccc(C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)c2)[nH+]1 ZINC000045229717 563180956 /nfs/dbraw/zinc/18/09/56/563180956.db2.gz KOYROVTTYHOSOH-UHFFFAOYSA-N 2 2 481.644 5.036 1 30 JKEFLP Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1coc(C[NH+]2CCC([NH+](C)C)CC2)c1 ZINC000045245862 563181907 /nfs/dbraw/zinc/18/19/07/563181907.db2.gz SNIZLDGVUOKDEA-UHFFFAOYSA-N 2 2 454.578 5.273 1 30 JKEFLP Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(C[NH+]2CCC([NH+](C)C)CC2)cn1 ZINC000049089823 563202048 /nfs/dbraw/zinc/20/20/48/563202048.db2.gz VLEXKLPWUMHBQI-FNORWQNLSA-N 2 2 491.643 5.578 1 30 JKEFLP COc1ccc([C@@](C#N)(CCC[NH2+]C2CC[NH+](CCOc3ccccc3)CC2)C(C)C)cc1OC ZINC000013585483 562976362 /nfs/dbraw/zinc/97/63/62/562976362.db2.gz BSKYKYIKSBDIDH-GDLZYMKVSA-N 2 2 479.665 5.034 1 30 JKEFLP c1[nH]cc(CCCNC(NCCC[C@@H](c2ccccc2)c2ccccn2)=[NH+]C2CCCCC2)[nH+]1 ZINC000026180509 563023799 /nfs/dbraw/zinc/02/37/99/563023799.db2.gz HUIGNMKFYBTAHZ-SANMLTNESA-N 2 2 458.654 5.218 1 30 JKEFLP c1[nH]c(CCCNC(NCCC[C@@H](c2ccccc2)c2ccccn2)=[NH+]C2CCCCC2)c[nH+]1 ZINC000026180509 563023800 /nfs/dbraw/zinc/02/38/00/563023800.db2.gz HUIGNMKFYBTAHZ-SANMLTNESA-N 2 2 458.654 5.218 1 30 JKEFLP CC[NH+](CC)CC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027086237 563039262 /nfs/dbraw/zinc/03/92/62/563039262.db2.gz CLTZYVZRCAOKFU-NIUAFPNCSA-N 2 2 489.969 6.061 1 30 JKEFLP CC[NH+](CC)CC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027087885 563039290 /nfs/dbraw/zinc/03/92/90/563039290.db2.gz OOMZUFARHFKYFY-WWOKQNFGSA-N 2 2 490.862 6.349 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(F)cc3c(=O)c21 ZINC000027087571 563039396 /nfs/dbraw/zinc/03/93/96/563039396.db2.gz RACYILFFYGISNY-QIBGTUKJSA-N 2 2 459.487 5.157 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027091436 563039419 /nfs/dbraw/zinc/03/94/19/563039419.db2.gz IFVCLEFQGUJEES-QIBGTUKJSA-N 2 2 475.942 5.671 1 30 JKEFLP C[C@H](C/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)[NH+](C)C ZINC000027100947 563039917 /nfs/dbraw/zinc/03/99/17/563039917.db2.gz CCANBUNTBQGCPA-PIPAOBMXSA-N 2 2 491.941 5.380 1 30 JKEFLP CC[NH+](CC)CC[NH+]=C1C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027100701 563039960 /nfs/dbraw/zinc/03/99/60/563039960.db2.gz FSQFFEDJRBNIJT-FSCFNFNJSA-N 2 2 490.862 6.349 1 30 JKEFLP CCOc1ccc(Cc2[nH+]c3cc(NC(=N)c4cccs4)ccc3n2C2CC[NH+](C)CC2)cc1 ZINC000034875362 563117263 /nfs/dbraw/zinc/11/72/63/563117263.db2.gz GNFYBQQYKYATIJ-UHFFFAOYSA-N 2 2 473.646 5.391 1 30 JKEFLP CC(=O)Nc1cccc(C2CC[NH+](CCCNc3[nH+]c4ccccc4n3-c3ccc(C#N)cc3)CC2)c1 ZINC000043103915 563167210 /nfs/dbraw/zinc/16/72/10/563167210.db2.gz SVOXHJPACOJUKA-UHFFFAOYSA-N 2 2 492.627 5.537 1 30 JKEFLP Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(C[NH+]2CCC([NH+](C)C)CC2)c1 ZINC000049113174 563202628 /nfs/dbraw/zinc/20/26/28/563202628.db2.gz MMFFLYVAVCPQHO-BQYQJAHWSA-N 2 2 490.655 6.183 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000003916974 562929759 /nfs/dbraw/zinc/92/97/59/562929759.db2.gz QPVVEWNCFBEZTH-APYYXTLJSA-N 2 2 476.835 5.959 1 30 JKEFLP C=CCN(c1cccc[nH+]1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000013487341 562967784 /nfs/dbraw/zinc/96/77/84/562967784.db2.gz RHFUWIXPHXRNRE-LMSSTIIKSA-N 2 2 486.704 5.361 1 30 JKEFLP COc1ccc([C@](C#N)(CCC[NH2+]C2CC[NH+](CCOc3ccccc3)CC2)C(C)C)cc1OC ZINC000013585481 562976374 /nfs/dbraw/zinc/97/63/74/562976374.db2.gz BSKYKYIKSBDIDH-LJAQVGFWSA-N 2 2 479.665 5.034 1 30 JKEFLP C=CCNc1nc(NC2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650776 562981580 /nfs/dbraw/zinc/98/15/80/562981580.db2.gz HTYJVAILDXVFOS-UHFFFAOYSA-N 2 2 491.590 5.012 1 30 JKEFLP C=CCNc1nc(NCC=C)[nH+]c(NC2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650776 562981581 /nfs/dbraw/zinc/98/15/81/562981581.db2.gz HTYJVAILDXVFOS-UHFFFAOYSA-N 2 2 491.590 5.012 1 30 JKEFLP C=CCNc1cc(N2CCC([NH2+]C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650774 562981589 /nfs/dbraw/zinc/98/15/89/562981589.db2.gz AMWQLNKXSZNAPR-UHFFFAOYSA-N 2 2 490.602 5.299 1 30 JKEFLP C=CCNc1cc(N2CCC([NH2+]C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH+]c(NCC=C)n1 ZINC000013650774 562981590 /nfs/dbraw/zinc/98/15/90/562981590.db2.gz AMWQLNKXSZNAPR-UHFFFAOYSA-N 2 2 490.602 5.299 1 30 JKEFLP CC[NH+](CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(/[NH+]=C\N(C)C)nc2n1 ZINC000013862923 563003115 /nfs/dbraw/zinc/00/31/15/563003115.db2.gz MJVMCMVSWBHPMD-MBTHVWNTSA-N 2 2 474.440 5.364 1 30 JKEFLP Cc1[nH+]c2ccccc2n1C1CC[NH+](Cc2ccc(-c3ncc(C#N)cc3-c3ccccc3)cc2)CC1 ZINC000014957986 563008026 /nfs/dbraw/zinc/00/80/26/563008026.db2.gz BGGPIZRMKSCDID-UHFFFAOYSA-N 2 2 483.619 6.783 1 30 JKEFLP c1[nH]cc(CCCNC(NCCC[C@H](c2ccccc2)c2ccccn2)=[NH+]C2CCCCC2)[nH+]1 ZINC000026180517 563023743 /nfs/dbraw/zinc/02/37/43/563023743.db2.gz HUIGNMKFYBTAHZ-AREMUKBSSA-N 2 2 458.654 5.218 1 30 JKEFLP c1[nH]c(CCCNC(NCCC[C@H](c2ccccc2)c2ccccn2)=[NH+]C2CCCCC2)c[nH+]1 ZINC000026180517 563023744 /nfs/dbraw/zinc/02/37/44/563023744.db2.gz HUIGNMKFYBTAHZ-AREMUKBSSA-N 2 2 458.654 5.218 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3c(Cl)cccc3c(=O)c21 ZINC000027083736 563039136 /nfs/dbraw/zinc/03/91/36/563039136.db2.gz VGCZGVRQTKKKQA-YFJSACFQSA-N 2 2 476.835 5.959 1 30 JKEFLP C[C@H](C[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21)[NH+](C)C ZINC000027088135 563039277 /nfs/dbraw/zinc/03/92/77/563039277.db2.gz IYEMKLWMRYOYIC-WUUBGPOGSA-N 2 2 475.942 5.670 1 30 JKEFLP O=C(C[NH+]1CCCCC1)Nc1nc2cc3nc(NC(=O)C[NH+]4CCCCC4)sc3cc2s1 ZINC000027107012 563040364 /nfs/dbraw/zinc/04/03/64/563040364.db2.gz KNPZSMIRLKNYAZ-UHFFFAOYSA-N 2 2 472.640 5.054 1 30 JKEFLP N#CC1(c2ccccc2)CCC([NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000029562440 563107121 /nfs/dbraw/zinc/10/71/21/563107121.db2.gz WTDWBVPUFBQSRF-UHFFFAOYSA-N 2 2 489.667 6.365 1 30 JKEFLP CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/O[C@@H](C)CN1CCCCc3[nH+]c(C)c(C)cc31)C2 ZINC000038797116 563135454 /nfs/dbraw/zinc/13/54/54/563135454.db2.gz ONWRSYTXRMDGJN-SNZJCPOJSA-N 2 2 491.724 5.590 1 30 JKEFLP CCc1cc2c(nc1CC)CC[N@@H+](CC/C(C)=N/O[C@@H](C)CN1CCCCc3[nH+]c(C)c(C)cc31)C2 ZINC000038797116 563135455 /nfs/dbraw/zinc/13/54/55/563135455.db2.gz ONWRSYTXRMDGJN-SNZJCPOJSA-N 2 2 491.724 5.590 1 30 JKEFLP CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/O[C@@H](C)CN1CCCc3[nH+]c(C)c(C)cc31)C2 ZINC000038797118 563135482 /nfs/dbraw/zinc/13/54/82/563135482.db2.gz IWIZMRVPDAFHDC-BVHMBLIXSA-N 2 2 477.697 5.200 1 30 JKEFLP CCc1cc2c(nc1CC)CC[N@@H+](CC/C(C)=N/O[C@@H](C)CN1CCCc3[nH+]c(C)c(C)cc31)C2 ZINC000038797118 563135483 /nfs/dbraw/zinc/13/54/83/563135483.db2.gz IWIZMRVPDAFHDC-BVHMBLIXSA-N 2 2 477.697 5.200 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3c(Cl)cccc3c(=O)c21 ZINC000027083743 563039124 /nfs/dbraw/zinc/03/91/24/563039124.db2.gz VGCZGVRQTKKKQA-SNJRSOBTSA-N 2 2 476.835 5.959 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3cc(Cl)ccc3c(=O)c21 ZINC000027086572 563039378 /nfs/dbraw/zinc/03/93/78/563039378.db2.gz AAWFFIKIQUOWQS-OJJWHYOESA-N 2 2 476.835 5.959 1 30 JKEFLP C[C@@H](C/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)[NH+](C)C ZINC000027100942 563039936 /nfs/dbraw/zinc/03/99/36/563039936.db2.gz CCANBUNTBQGCPA-PICCVOQOSA-N 2 2 491.941 5.380 1 30 JKEFLP C[NH+](C)C1CC[NH+](CCc2c(C=NNc3ccc(Cl)cc3Cl)sc3ccccc32)CC1 ZINC000027546979 563045798 /nfs/dbraw/zinc/04/57/98/563045798.db2.gz ZRNGRJDMSCGTRE-JVWAILMASA-N 2 2 475.489 6.223 1 30 JKEFLP COc1ccc([C@](C#N)(CCC[NH2+]C2CC[NH+](C/C=C/c3ccccc3)CC2)C(C)C)cc1OC ZINC000028463922 563064818 /nfs/dbraw/zinc/06/48/18/563064818.db2.gz NOBFVYBDBLIHPP-CRZWDPOYSA-N 2 2 475.677 5.669 1 30 JKEFLP CCn1c2ccccc2[nH+]c1NC1CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000029560078 563107009 /nfs/dbraw/zinc/10/70/09/563107009.db2.gz CBNXERFVTKTCOL-UHFFFAOYSA-N 2 2 463.629 5.832 1 30 JKEFLP C=CCOc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029566355 563107419 /nfs/dbraw/zinc/10/74/19/563107419.db2.gz PYURTGXPUHKTJL-UHFFFAOYSA-N 2 2 484.619 5.908 1 30 JKEFLP CC[NH+](CC)CC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027086243 563039161 /nfs/dbraw/zinc/03/91/61/563039161.db2.gz CLTZYVZRCAOKFU-ZWGGWCRMSA-N 2 2 489.969 6.061 1 30 JKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2cccc(C(F)(F)F)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027092298 563039645 /nfs/dbraw/zinc/03/96/45/563039645.db2.gz FAGSSZKKFLBWEY-OIRWQNPYSA-N 2 2 475.942 5.671 1 30 JKEFLP N#Cc1ccc(Cn2c[nH+]cc2CN2CCC[N@@H+](C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000028951592 563087236 /nfs/dbraw/zinc/08/72/36/563087236.db2.gz HMPHPOPMNDWMRM-UHFFFAOYSA-N 2 2 487.651 5.199 1 30 JKEFLP N#Cc1ccc(Cn2c[nH+]cc2CN2CCC[N@H+](C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000028951592 563087237 /nfs/dbraw/zinc/08/72/37/563087237.db2.gz HMPHPOPMNDWMRM-UHFFFAOYSA-N 2 2 487.651 5.199 1 30 JKEFLP CC[NH+](CC)CCC[C@@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1CCc1ccc2ccccc2c1 ZINC000036284516 563125127 /nfs/dbraw/zinc/12/51/27/563125127.db2.gz BGDRDTOCXOOJQF-OAQYLSRUSA-N 2 2 476.640 5.319 1 30 JKEFLP CC[N@H+](CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000040395711 563139378 /nfs/dbraw/zinc/13/93/78/563139378.db2.gz YKESVEXHXUOVQS-UHFFFAOYSA-N 2 2 488.835 5.411 1 30 JKEFLP CC[N@@H+](CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000040395711 563139379 /nfs/dbraw/zinc/13/93/79/563139379.db2.gz YKESVEXHXUOVQS-UHFFFAOYSA-N 2 2 488.835 5.411 1 30 JKEFLP C=C[C@H]1C[NH+]2CCc3c4cc(O)ccc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000058575611 563207635 /nfs/dbraw/zinc/20/76/35/563207635.db2.gz QYONROBEKPAESK-HVYZTVOGSA-N 2 2 466.629 5.695 1 30 JKEFLP C=C[C@H]1C[NH+]2CCc3c4cc(O)ccc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000058575611 563207636 /nfs/dbraw/zinc/20/76/36/563207636.db2.gz QYONROBEKPAESK-HVYZTVOGSA-N 2 2 466.629 5.695 1 30 JKEFLP C=C[C@H]1C[N@H+]2CCc3c4cc(O)ccc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058575611 563207637 /nfs/dbraw/zinc/20/76/37/563207637.db2.gz QYONROBEKPAESK-HVYZTVOGSA-N 2 2 466.629 5.695 1 30 JKEFLP C=C[C@H]1C[N@@H+]2CCc3c4cc(O)ccc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058575611 563207638 /nfs/dbraw/zinc/20/76/38/563207638.db2.gz QYONROBEKPAESK-HVYZTVOGSA-N 2 2 466.629 5.695 1 30 JKEFLP