smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000008036059 554563899 /nfs/dbraw/zinc/56/38/99/554563899.db2.gz NGTFSTOWJQOHNB-SRCYTUNASA-N 1 2 467.541 3.444 40 10 JGCBLO COC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000020150598 555666681 /nfs/dbraw/zinc/66/66/81/555666681.db2.gz SXKUDXNGNIIOFW-VWEIPLKFSA-N 1 2 485.581 3.007 40 10 JGCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1O ZINC000223142216 569900899 /nfs/dbraw/zinc/90/08/99/569900899.db2.gz RAMRJEJYAURZSD-LOSJGSFVSA-N 1 2 477.634 3.499 40 10 JGCBLO CCN(CC)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[NH+](CC)CC)cc1C2=O ZINC000005463650 554491268 /nfs/dbraw/zinc/49/12/68/554491268.db2.gz COLRGEANOXVELY-UHFFFAOYSA-N 1 2 464.566 3.023 40 10 JGCBLO COC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000100421152 569759810 /nfs/dbraw/zinc/75/98/10/569759810.db2.gz SXKUDXNGNIIOFW-UKDJSQQHSA-N 1 2 485.581 3.007 40 10 JGCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(C)cn1 ZINC000223149198 569901226 /nfs/dbraw/zinc/90/12/26/569901226.db2.gz JJNJSDAWYWIKJV-LOSJGSFVSA-N 1 2 476.650 3.497 40 10 JGCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ncccc1C ZINC000223148932 569901231 /nfs/dbraw/zinc/90/12/31/569901231.db2.gz MNDWYHNRPNWLEF-BJKOFHAPSA-N 1 2 476.650 3.497 40 10 JGCBLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000245230500 570056581 /nfs/dbraw/zinc/05/65/81/570056581.db2.gz SXKUDXNGNIIOFW-FBROZUCGSA-N 1 2 485.581 3.007 40 10 JGCBLO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000100163462 569754284 /nfs/dbraw/zinc/75/42/84/569754284.db2.gz WSWDBELIDNEEJC-NMWGTECJSA-N 1 2 490.564 3.029 40 10 JGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000100421034 569759833 /nfs/dbraw/zinc/75/98/33/569759833.db2.gz NGTFSTOWJQOHNB-MSZDEVHKSA-N 1 2 467.541 3.444 40 10 JGCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccn1 ZINC000223130735 569900432 /nfs/dbraw/zinc/90/04/32/569900432.db2.gz SSDRCTNRLSAWBV-ZEQRLZLVSA-N 1 2 462.623 3.189 40 10 JGCBLO COc1ccc(-n2c(C)ccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223163942 569901647 /nfs/dbraw/zinc/90/16/47/569901647.db2.gz XVKJPAYPNKISNK-JWQCQUIFSA-N 1 2 477.634 3.494 40 10 JGCBLO COc1ccc(N2CC[N@H+](Cc3ccccc3OCc3ccccn3)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257289015 570135261 /nfs/dbraw/zinc/13/52/61/570135261.db2.gz PWQGVCDFMXNNCD-VWLOTQADSA-N 1 2 460.578 3.448 40 10 JGCBLO COc1ccc(N2CC[N@@H+](Cc3ccccc3OCc3ccccn3)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257289015 570135262 /nfs/dbraw/zinc/13/52/62/570135262.db2.gz PWQGVCDFMXNNCD-VWLOTQADSA-N 1 2 460.578 3.448 40 10 JGCBLO COc1ccc(N2CCN(C(=O)C[NH+]3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)CC2)cc1 ZINC000057688557 195357417 /nfs/dbraw/zinc/35/74/17/195357417.db2.gz DTABNUPKFGPCQC-UHFFFAOYSA-N 1 2 495.624 3.429 40 10 JGCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3CCc3ccc(OC)c(OC)c3)C(C)C)CC2)cc1 ZINC000013505557 555466920 /nfs/dbraw/zinc/46/69/20/555466920.db2.gz KLQDVDNBIUXOEE-VWLOTQADSA-N 1 2 480.613 3.461 40 10 JGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000169310721 569868210 /nfs/dbraw/zinc/86/82/10/569868210.db2.gz NGTFSTOWJQOHNB-BILGYAHESA-N 1 2 467.541 3.444 40 10 JGCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(O)cc1 ZINC000223142421 569900906 /nfs/dbraw/zinc/90/09/06/569900906.db2.gz JLKXNUNNQMPEDV-RPBOFIJWSA-N 1 2 477.634 3.499 40 10 JGCBLO COc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000001346590 194099191 /nfs/dbraw/zinc/09/91/91/194099191.db2.gz QONFECBDIHDYOK-UHFFFAOYSA-N 1 2 490.589 3.274 40 10 JGCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1O ZINC000223142276 569900924 /nfs/dbraw/zinc/90/09/24/569900924.db2.gz RAMRJEJYAURZSD-DQEYMECFSA-N 1 2 477.634 3.499 40 10 JGCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1O ZINC000223142085 569900934 /nfs/dbraw/zinc/90/09/34/569900934.db2.gz RAMRJEJYAURZSD-JWQCQUIFSA-N 1 2 477.634 3.499 40 10 JGCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cc(C)ccn1 ZINC000223148711 569901154 /nfs/dbraw/zinc/90/11/54/569901154.db2.gz WOUIDHAEHGTZBX-LOSJGSFVSA-N 1 2 476.650 3.497 40 10 JGCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cc(C)ccn1 ZINC000223148583 569901174 /nfs/dbraw/zinc/90/11/74/569901174.db2.gz WOUIDHAEHGTZBX-JWQCQUIFSA-N 1 2 476.650 3.497 40 10 JGCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ncccc1C ZINC000223148991 569901224 /nfs/dbraw/zinc/90/12/24/569901224.db2.gz MNDWYHNRPNWLEF-ZEQRLZLVSA-N 1 2 476.650 3.497 40 10 JGCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cc(C)ccn1 ZINC000223148760 569901236 /nfs/dbraw/zinc/90/12/36/569901236.db2.gz WOUIDHAEHGTZBX-DQEYMECFSA-N 1 2 476.650 3.497 40 10 JGCBLO O=C1N[C@@H](c2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)Oc2ccccc21 ZINC000059488827 569605533 /nfs/dbraw/zinc/60/55/33/569605533.db2.gz BMZZSJVCNPEXGG-AREMUKBSSA-N 1 2 488.500 3.467 40 10 JGCBLO O=C1N[C@H](c2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)Oc2ccccc21 ZINC000059488826 569605577 /nfs/dbraw/zinc/60/55/77/569605577.db2.gz BMZZSJVCNPEXGG-SANMLTNESA-N 1 2 488.500 3.467 40 10 JGCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cc(C)ccn1 ZINC000223148656 569901140 /nfs/dbraw/zinc/90/11/40/569901140.db2.gz WOUIDHAEHGTZBX-RPBOFIJWSA-N 1 2 476.650 3.497 40 10 JGCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(C)cn1 ZINC000223149089 569901185 /nfs/dbraw/zinc/90/11/85/569901185.db2.gz JJNJSDAWYWIKJV-JWQCQUIFSA-N 1 2 476.650 3.497 40 10 JGCBLO COc1ccc(-n2c(C)ccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223163997 569901621 /nfs/dbraw/zinc/90/16/21/569901621.db2.gz XVKJPAYPNKISNK-RPBOFIJWSA-N 1 2 477.634 3.494 40 10 JGCBLO CCN(CC)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000225746664 570019600 /nfs/dbraw/zinc/01/96/00/570019600.db2.gz DGGUKEIYBCQXIG-UHFFFAOYSA-N 1 2 479.046 3.052 40 10 JGCBLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000245230501 570056577 /nfs/dbraw/zinc/05/65/77/570056577.db2.gz SXKUDXNGNIIOFW-UPUUWEMXSA-N 1 2 485.581 3.007 40 10 JGCBLO COc1ccc(N2CCN(C(=O)C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1 ZINC000057711468 195357847 /nfs/dbraw/zinc/35/78/47/195357847.db2.gz FXYBGJOJDMKYHQ-UHFFFAOYSA-N 1 2 462.516 3.185 40 10 JGCBLO CCOc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)OCC[NH+](CC)CC)cc3)C2=O)cc1 ZINC000016678389 521035939 /nfs/dbraw/zinc/03/59/39/521035939.db2.gz UKYJQANSLWBYQM-OQKWZONESA-N 1 2 494.548 3.163 40 10 JGCBLO COC(=O)[C@@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000020150600 555666626 /nfs/dbraw/zinc/66/66/26/555666626.db2.gz SXKUDXNGNIIOFW-QDMVCWPOSA-N 1 2 485.581 3.007 40 10 JGCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1O ZINC000223142147 569900921 /nfs/dbraw/zinc/90/09/21/569900921.db2.gz RAMRJEJYAURZSD-RPBOFIJWSA-N 1 2 477.634 3.499 40 10 JGCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccn1 ZINC000223130549 569900468 /nfs/dbraw/zinc/90/04/68/569900468.db2.gz SSDRCTNRLSAWBV-DNQXCXABSA-N 1 2 462.623 3.189 40 10 JGCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(O)cc1 ZINC000223142536 569900965 /nfs/dbraw/zinc/90/09/65/569900965.db2.gz JLKXNUNNQMPEDV-DQEYMECFSA-N 1 2 477.634 3.499 40 10 JGCBLO COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)c(OC)c1 ZINC000409108092 570130992 /nfs/dbraw/zinc/13/09/92/570130992.db2.gz UZIYWKFFIVXDMD-XSFVSMFZSA-N 1 2 476.558 3.392 40 10 JGCBLO COc1ccc(N2CC[N@H+](Cc3ccccc3OCc3ccccn3)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257289014 570135283 /nfs/dbraw/zinc/13/52/83/570135283.db2.gz PWQGVCDFMXNNCD-RUZDIDTESA-N 1 2 460.578 3.448 40 10 JGCBLO COc1ccc(N2CC[N@@H+](Cc3ccccc3OCc3ccccn3)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257289014 570135284 /nfs/dbraw/zinc/13/52/84/570135284.db2.gz PWQGVCDFMXNNCD-RUZDIDTESA-N 1 2 460.578 3.448 40 10 JGCBLO O=C(CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NC1=[NH+]CCS1 ZINC000008820027 554706493 /nfs/dbraw/zinc/70/64/93/554706493.db2.gz ZYSKJSQWSUBWLW-WJDWOHSUSA-N 1 2 463.606 3.396 40 10 JGCBLO COc1ccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000013505163 555465882 /nfs/dbraw/zinc/46/58/82/555465882.db2.gz CGXAJRSVJHAPMG-QFIPXVFZSA-N 1 2 464.570 3.368 40 10 JGCBLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000019501996 556350090 /nfs/dbraw/zinc/35/00/90/556350090.db2.gz NGTFSTOWJQOHNB-OYSWMMLKSA-N 1 2 467.541 3.444 40 10 JGCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccn1 ZINC000223130615 569900437 /nfs/dbraw/zinc/90/04/37/569900437.db2.gz SSDRCTNRLSAWBV-RPWUZVMVSA-N 1 2 462.623 3.189 40 10 JGCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(C)cn1 ZINC000223149135 569901179 /nfs/dbraw/zinc/90/11/79/569901179.db2.gz JJNJSDAWYWIKJV-RPBOFIJWSA-N 1 2 476.650 3.497 40 10 JGCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ncccc1C ZINC000223148829 569901241 /nfs/dbraw/zinc/90/12/41/569901241.db2.gz MNDWYHNRPNWLEF-DNQXCXABSA-N 1 2 476.650 3.497 40 10 JGCBLO C[NH+]1CCN(c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)c(Cl)c4)C3=O)cc2[N+](=O)[O-])CC1 ZINC000016189180 523923205 /nfs/dbraw/zinc/92/32/05/523923205.db2.gz NSVCONIWOCPXJD-GDNBJRDFSA-N 1 2 476.320 3.115 40 10 JGCBLO COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000013505164 555465896 /nfs/dbraw/zinc/46/58/96/555465896.db2.gz CGXAJRSVJHAPMG-JOCHJYFZSA-N 1 2 464.570 3.368 40 10 JGCBLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000100421031 569759806 /nfs/dbraw/zinc/75/98/06/569759806.db2.gz NGTFSTOWJQOHNB-IMIIHFCZSA-N 1 2 467.541 3.444 40 10 JGCBLO COC(=O)[C@@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000100421149 569759819 /nfs/dbraw/zinc/75/98/19/569759819.db2.gz SXKUDXNGNIIOFW-HULNYRCFSA-N 1 2 485.581 3.007 40 10 JGCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(O)cc1 ZINC000223142367 569900938 /nfs/dbraw/zinc/90/09/38/569900938.db2.gz JLKXNUNNQMPEDV-JWQCQUIFSA-N 1 2 477.634 3.499 40 10 JGCBLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000231643859 570046814 /nfs/dbraw/zinc/04/68/14/570046814.db2.gz SXKUDXNGNIIOFW-QTDDQOEGSA-N 1 2 485.581 3.007 40 10 JGCBLO COc1ccc(N2CCN(C(=O)CSc3[nH+]cnc4c3cnn4-c3ccccc3)CC2)cc1 ZINC000000929831 553867535 /nfs/dbraw/zinc/86/75/35/553867535.db2.gz SUHHOMNMURYGRM-UHFFFAOYSA-N 1 2 460.563 3.265 40 10 JGCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3CCc3ccc(OC)c(OC)c3)C(C)C)CC2)cc1 ZINC000013505558 555466986 /nfs/dbraw/zinc/46/69/86/555466986.db2.gz KLQDVDNBIUXOEE-RUZDIDTESA-N 1 2 480.613 3.461 40 10 JGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000019501997 556350075 /nfs/dbraw/zinc/35/00/75/556350075.db2.gz NGTFSTOWJQOHNB-YGWSKSRPSA-N 1 2 467.541 3.444 40 10 JGCBLO C[N@@H+]1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000033821647 569635557 /nfs/dbraw/zinc/63/55/57/569635557.db2.gz XEDGYKMVHBXKDM-DPSWKAHMSA-N 1 2 494.573 3.490 40 10 JGCBLO C[N@H+]1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000033821647 569635559 /nfs/dbraw/zinc/63/55/59/569635559.db2.gz XEDGYKMVHBXKDM-DPSWKAHMSA-N 1 2 494.573 3.490 40 10 JGCBLO COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCSCc1[nH]c[nH+]c1C ZINC000113469912 569861821 /nfs/dbraw/zinc/86/18/21/569861821.db2.gz UFKDCRUUMGETKE-ZHZULCJRSA-N 1 2 484.607 3.391 40 10 JGCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ncccc1C ZINC000223148877 569901203 /nfs/dbraw/zinc/90/12/03/569901203.db2.gz MNDWYHNRPNWLEF-RPWUZVMVSA-N 1 2 476.650 3.497 40 10 JGCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(C)cn1 ZINC000223149255 569901234 /nfs/dbraw/zinc/90/12/34/569901234.db2.gz JJNJSDAWYWIKJV-DQEYMECFSA-N 1 2 476.650 3.497 40 10 JGCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(O)cc1 ZINC000223142480 569900982 /nfs/dbraw/zinc/90/09/82/569900982.db2.gz JLKXNUNNQMPEDV-LOSJGSFVSA-N 1 2 477.634 3.499 40 10 JGCBLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000020150601 555666689 /nfs/dbraw/zinc/66/66/89/555666689.db2.gz SXKUDXNGNIIOFW-UWHHFBIGSA-N 1 2 485.581 3.007 40 10 JGCBLO COc1ccc(-n2c(C)ccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223164111 569901614 /nfs/dbraw/zinc/90/16/14/569901614.db2.gz XVKJPAYPNKISNK-DQEYMECFSA-N 1 2 477.634 3.494 40 10 JGCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccn1 ZINC000223130675 569900451 /nfs/dbraw/zinc/90/04/51/569900451.db2.gz SSDRCTNRLSAWBV-BJKOFHAPSA-N 1 2 462.623 3.189 40 10 JGCBLO COc1ccc(-n2c(C)ccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223164054 569901653 /nfs/dbraw/zinc/90/16/53/569901653.db2.gz XVKJPAYPNKISNK-LOSJGSFVSA-N 1 2 477.634 3.494 40 10 JGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000012467238 521306465 /nfs/dbraw/zinc/30/64/65/521306465.db2.gz NGTFSTOWJQOHNB-BOCITWAFSA-N 1 2 467.541 3.444 40 10 JGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000245230201 570056407 /nfs/dbraw/zinc/05/64/07/570056407.db2.gz NGTFSTOWJQOHNB-IFOBJOEFSA-N 1 2 467.541 3.444 40 10 JGCBLO