smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3nc(C)cs3)[C@H]21 ZINC000217691900 569881070 /nfs/dbraw/zinc/88/10/70/569881070.db2.gz USJMFNRAAVHRJK-QFIPXVFZSA-N 0 0 492.557 4.002 50 70 biogenic JIIARN COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1OC ZINC000217715133 569881144 /nfs/dbraw/zinc/88/11/44/569881144.db2.gz FJMUMCOAIRZCRV-INIZCTEOSA-N 0 0 460.438 4.329 50 70 biogenic JIIARN COC(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)cc1 ZINC000217832416 569881778 /nfs/dbraw/zinc/88/17/78/569881778.db2.gz PHLJYSDCCWKNOQ-DEOSSOPVSA-N 0 0 469.497 4.007 50 70 biogenic JIIARN COc1ccc2c(C)c(CC(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)c(=O)oc2c1OC ZINC000217873218 569882019 /nfs/dbraw/zinc/88/20/19/569882019.db2.gz MLAUKTFSAPWHEK-QFIPXVFZSA-N 0 0 463.534 4.061 50 70 biogenic JIIARN COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccc(F)c(F)c2)o1 ZINC000218258782 569883134 /nfs/dbraw/zinc/88/31/34/569883134.db2.gz BUGBDCHPMGRWMY-IBGZPJMESA-N 0 0 494.494 4.358 50 70 biogenic JIIARN Cc1nc2cc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)ccc2n1CCc1ccccc1 ZINC000218400335 569883376 /nfs/dbraw/zinc/88/33/76/569883376.db2.gz ZZRHIAHAZMUFJL-QHCPKHFHSA-N 0 0 481.556 4.057 50 70 JIIARN O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCCCCCc1nc2ccccc2[nH]1 ZINC000217618772 569880635 /nfs/dbraw/zinc/88/06/35/569880635.db2.gz ARUHAYBIUWHUTH-HHHXNRCGSA-N 0 0 493.567 4.207 50 70 biogenic JIIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1ccc2c(c1)OCCCO2 ZINC000217630815 569880745 /nfs/dbraw/zinc/88/07/45/569880745.db2.gz YRURXIIVOUZXES-AREMUKBSSA-N 0 0 483.524 4.382 50 70 biogenic JIIARN COc1ccc([C@H]2CCCN2C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12 ZINC000217633862 569880809 /nfs/dbraw/zinc/88/08/09/569880809.db2.gz BSPWEHLYRPJMNC-XZOQPEGZSA-N 0 0 457.530 4.043 50 70 biogenic JIIARN COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1cccc2nccnc21 ZINC000218370291 569883318 /nfs/dbraw/zinc/88/33/18/569883318.db2.gz HEGFTOKKUSYVOJ-IBGZPJMESA-N 0 0 472.545 4.036 50 70 JIIARN COc1ccc(-c2cc(=O)c3c([O-])cc4c(c3o2)[C@H](c2ccc(O)c(OC)c2)CC(=O)O4)cc1O ZINC000217701677 569881087 /nfs/dbraw/zinc/88/10/87/569881087.db2.gz XGXYLNZQOVBZHD-AWEZNQCLSA-N 0 0 476.437 4.035 50 70 biogenic JIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCc1cccnc1 ZINC000217787945 569881560 /nfs/dbraw/zinc/88/15/60/569881560.db2.gz PPLNPYOVWSAQEY-RUZDIDTESA-N 0 0 454.530 4.073 50 70 biogenic JIIARN COc1ccc([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)c(OC)c1 ZINC000217669986 569880943 /nfs/dbraw/zinc/88/09/43/569880943.db2.gz VLXFVXDMGARRBS-OAQYLSRUSA-N 0 0 488.540 4.259 50 70 biogenic JIIARN COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217758719 569881443 /nfs/dbraw/zinc/88/14/43/569881443.db2.gz OIWUWTRJGULIOT-QFIPXVFZSA-N 0 0 458.514 4.054 50 70 biogenic JIIARN COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1ccc(OC)cc1OC ZINC000217808385 569881669 /nfs/dbraw/zinc/88/16/69/569881669.db2.gz KZFNGVAARYZUJD-FQEVSTJZSA-N 0 0 480.561 4.110 50 70 biogenic JIIARN COc1ccc([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)cc1 ZINC000217918359 569882095 /nfs/dbraw/zinc/88/20/95/569882095.db2.gz ZDULKZAOJXBYHG-NRFANRHFSA-N 0 0 458.514 4.251 50 70 biogenic JIIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCCCc1nc2ccccc2[nH]1 ZINC000217930011 569882107 /nfs/dbraw/zinc/88/21/07/569882107.db2.gz MLDHMHXNAUCBOK-MHZLTWQESA-N 0 0 493.567 4.207 50 70 biogenic JIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCc1ccccn1 ZINC000217930384 569882147 /nfs/dbraw/zinc/88/21/47/569882147.db2.gz MKUAYVFKTMSHMJ-VWLOTQADSA-N 0 0 454.530 4.073 50 70 biogenic JIIARN CC(=O)Nc1cccc2c1ccn2CC(=O)NCCn1ccc2ccc(Br)cc21 ZINC000218214232 569883015 /nfs/dbraw/zinc/88/30/15/569883015.db2.gz BZDHWXLTAZHVEE-UHFFFAOYSA-N 0 0 453.340 4.133 50 70 JIIARN COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1OC ZINC000217715218 569881166 /nfs/dbraw/zinc/88/11/66/569881166.db2.gz FJMUMCOAIRZCRV-MRXNPFEDSA-N 0 0 460.438 4.329 50 70 biogenic JIIARN COC(=O)C[C@H](c1c(=O)[nH][nH]c1Cc1ccc2c(c1)CCC(C)(C)O2)c1ccc(O)c(Cl)c1 ZINC000218249985 569883174 /nfs/dbraw/zinc/88/31/74/569883174.db2.gz ILNVHNWIASZSAV-KRWDZBQOSA-N 0 0 470.953 4.451 50 70 JIIARN O=C(c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCCC[C@H]1c1cccnc1 ZINC000218545118 569883430 /nfs/dbraw/zinc/88/34/30/569883430.db2.gz VQMMBSZDOYVTJX-UNMCSNQZSA-N 0 0 485.009 4.326 50 70 JIIARN COc1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc(OC)c1O ZINC000217719854 569881135 /nfs/dbraw/zinc/88/11/35/569881135.db2.gz JVBSQZBXFFGRCN-HNNXBMFYSA-N 0 0 476.437 4.035 50 70 biogenic JIIARN O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1cc(F)c(F)c(F)c1 ZINC000218210216 569882989 /nfs/dbraw/zinc/88/29/89/569882989.db2.gz WNJWKRNKYILJAE-QFIPXVFZSA-N 0 0 451.404 4.248 50 70 JIIARN COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1ccc(OC)cc1OC ZINC000217808314 569881686 /nfs/dbraw/zinc/88/16/86/569881686.db2.gz KZFNGVAARYZUJD-HXUWFJFHSA-N 0 0 480.561 4.110 50 70 biogenic JIIARN COc1ccc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]43)cnc2c1 ZINC000217889078 569882077 /nfs/dbraw/zinc/88/20/77/569882077.db2.gz XVUAOOUYJTXENF-SANMLTNESA-N 0 0 478.508 4.387 50 70 biogenic JIIARN COc1ccc([C@@H]2CCCN2C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12 ZINC000217633769 569880724 /nfs/dbraw/zinc/88/07/24/569880724.db2.gz BSPWEHLYRPJMNC-GOTSBHOMSA-N 0 0 457.530 4.043 50 70 biogenic JIIARN COc1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc(OC)c1O ZINC000217719941 569881131 /nfs/dbraw/zinc/88/11/31/569881131.db2.gz JVBSQZBXFFGRCN-OAHLLOKOSA-N 0 0 476.437 4.035 50 70 biogenic JIIARN COc1ccccc1[C@H](CC(=O)N1CCc2c3ccccc3[nH]c2C1)c1oc(C)cc(=O)c1O ZINC000217848079 569881814 /nfs/dbraw/zinc/88/18/14/569881814.db2.gz LABCZUIJDSSACU-FQEVSTJZSA-N 0 0 458.514 4.251 50 70 biogenic JIIARN COC(=O)c1nc(NC(=O)CC2(n3cccc3)CCOCC2)sc1CCc1ccccc1 ZINC000218167829 569882932 /nfs/dbraw/zinc/88/29/32/569882932.db2.gz WPKPHQZFYLMGHZ-UHFFFAOYSA-N 0 0 453.564 4.051 50 70 JIIARN CSCC[C@H](NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2n1C ZINC000218224618 569882982 /nfs/dbraw/zinc/88/29/82/569882982.db2.gz NSXFPBMJOTXDJK-UNMCSNQZSA-N 0 0 450.608 4.164 50 70 JIIARN CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)NCCC(c1ccccc1)c1ccccc1 ZINC000218190145 569883000 /nfs/dbraw/zinc/88/30/00/569883000.db2.gz BSJVJDGFIPDOMF-UHFFFAOYSA-N 0 0 461.587 4.351 50 70 JIIARN COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccc(OC)cc2)o1 ZINC000217868775 569881947 /nfs/dbraw/zinc/88/19/47/569881947.db2.gz YVWBPZCBJLMLMB-QFIPXVFZSA-N 0 0 488.540 4.089 50 70 biogenic JIIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc4cc[nH]c4c3)[C@H]21 ZINC000217890977 569882076 /nfs/dbraw/zinc/88/20/76/569882076.db2.gz SMJORRKGRPJTHI-SANMLTNESA-N 0 0 496.523 4.329 50 70 biogenic JIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCCc1ccco1 ZINC000217934810 569882106 /nfs/dbraw/zinc/88/21/06/569882106.db2.gz MXDVKYBOPJLDBF-VWLOTQADSA-N 0 0 457.530 4.314 50 70 biogenic JIIARN Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1coc3ccc(Cl)cc3c1=O)CC(=O)O2 ZINC000218083792 569882670 /nfs/dbraw/zinc/88/26/70/569882670.db2.gz FJXPHLXDYZGYAX-SFHVURJKSA-N 0 0 477.900 4.306 50 70 biogenic JIIARN CC(C)C[C@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C ZINC000218361654 569883320 /nfs/dbraw/zinc/88/33/20/569883320.db2.gz XOYDTCGEQBWDLH-QFIPXVFZSA-N 0 0 460.582 4.142 50 70 JIIARN COC(=O)C[C@H](c1ccc(F)cc1Cl)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000218406934 569883388 /nfs/dbraw/zinc/88/33/88/569883388.db2.gz IFZKOGVVRWGKJB-LJQANCHMSA-N 0 0 459.901 4.298 50 70 JIIARN COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccccc2OC)o1 ZINC000217613793 569880564 /nfs/dbraw/zinc/88/05/64/569880564.db2.gz MEIOWGUEBFTADP-NRFANRHFSA-N 0 0 488.540 4.089 50 70 biogenic JIIARN COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)cn1 ZINC000217903054 569882035 /nfs/dbraw/zinc/88/20/35/569882035.db2.gz YBYQXXNGJIOJDL-VWLOTQADSA-N 0 0 470.529 4.404 50 70 biogenic JIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCCc1ccco1 ZINC000217934732 569882161 /nfs/dbraw/zinc/88/21/61/569882161.db2.gz MXDVKYBOPJLDBF-RUZDIDTESA-N 0 0 457.530 4.314 50 70 biogenic JIIARN Cc1cc(C)c2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)cc2c1 ZINC000218086101 569882734 /nfs/dbraw/zinc/88/27/34/569882734.db2.gz UFBPFAOURCGSAW-OAQYLSRUSA-N 0 0 470.525 4.004 50 70 biogenic JIIARN COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1ccc2nccnc2c1 ZINC000218129110 569882813 /nfs/dbraw/zinc/88/28/13/569882813.db2.gz NLWFDAXZEXDGNN-LJQANCHMSA-N 0 0 472.545 4.036 50 70 JIIARN Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2cccc3nccnc32)o1 ZINC000217817638 569881722 /nfs/dbraw/zinc/88/17/22/569881722.db2.gz OWUUAFUMIMPERW-HXUWFJFHSA-N 0 0 480.524 4.185 50 70 biogenic JIIARN COc1ccc(C2(C(=O)N[C@@H](CCSC)c3nc4ccccc4n3C)CCOCC2)cc1 ZINC000217925580 569882160 /nfs/dbraw/zinc/88/21/60/569882160.db2.gz JEBIRYPWTVHYEW-NRFANRHFSA-N 0 0 453.608 4.241 50 70 biogenic JIIARN Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1coc3ccc(Cl)cc3c1=O)CC(=O)O2 ZINC000218083872 569882616 /nfs/dbraw/zinc/88/26/16/569882616.db2.gz FJXPHLXDYZGYAX-GOSISDBHSA-N 0 0 477.900 4.306 50 70 biogenic JIIARN COC(=O)c1ccc([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)cc1 ZINC000217674316 569880980 /nfs/dbraw/zinc/88/09/80/569880980.db2.gz XDMHCSJKOJTOJL-NRFANRHFSA-N 0 0 486.524 4.029 50 70 biogenic JIIARN NC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)cc1 ZINC000217839119 569881797 /nfs/dbraw/zinc/88/17/97/569881797.db2.gz UTGKFQAFNYGSBC-SANMLTNESA-N 0 0 482.540 4.099 50 70 biogenic JIIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCCCc1nc2ccccc2[nH]1 ZINC000217929910 569882145 /nfs/dbraw/zinc/88/21/45/569882145.db2.gz MLDHMHXNAUCBOK-HHHXNRCGSA-N 0 0 493.567 4.207 50 70 biogenic JIIARN CSCC[C@H](NC(=O)[C@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1)c1nnc2ccccn21 ZINC000218236177 569883072 /nfs/dbraw/zinc/88/30/72/569883072.db2.gz MPYBXZNJEAIJIR-QMMLZNLJSA-N 0 0 450.608 4.355 50 70 JIIARN COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1cccc2nccnc21 ZINC000218370366 569883274 /nfs/dbraw/zinc/88/32/74/569883274.db2.gz HEGFTOKKUSYVOJ-LJQANCHMSA-N 0 0 472.545 4.036 50 70 JIIARN COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccccc2)o1 ZINC000217616532 569880623 /nfs/dbraw/zinc/88/06/23/569880623.db2.gz TURLJPFZSXHXDE-NRFANRHFSA-N 0 0 458.514 4.080 50 70 biogenic JIIARN COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1ccc2nccnc2c1 ZINC000218129197 569882898 /nfs/dbraw/zinc/88/28/98/569882898.db2.gz NLWFDAXZEXDGNN-IBGZPJMESA-N 0 0 472.545 4.036 50 70 JIIARN COc1c2c(c(C)c(OC)c1C/C=C(\C)CCC(=O)N1CCN(c3ccccc3)CC1)COC2=O ZINC000217651880 569880879 /nfs/dbraw/zinc/88/08/79/569880879.db2.gz PPMUWGZOPFTMJY-VXLYETTFSA-N 0 0 478.589 4.300 50 70 biogenic JIIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3nc(C)cs3)[C@@H]21 ZINC000217691981 569881026 /nfs/dbraw/zinc/88/10/26/569881026.db2.gz USJMFNRAAVHRJK-JOCHJYFZSA-N 0 0 492.557 4.002 50 70 biogenic JIIARN COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1c(F)cccc1Cl ZINC000218534370 569883440 /nfs/dbraw/zinc/88/34/40/569883440.db2.gz WBMYLTPEGPVRJT-KRWDZBQOSA-N 0 0 459.901 4.298 50 70 JIIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc4[nH]ccc43)[C@H]21 ZINC000217805087 569881688 /nfs/dbraw/zinc/88/16/88/569881688.db2.gz FGSMJYXEIDYOQE-SANMLTNESA-N 0 0 496.523 4.329 50 70 biogenic JIIARN COc1ccccc1[C@@H](CC(=O)N1CCc2c3ccccc3[nH]c2C1)c1oc(C)cc(=O)c1O ZINC000217848182 569881809 /nfs/dbraw/zinc/88/18/09/569881809.db2.gz LABCZUIJDSSACU-HXUWFJFHSA-N 0 0 458.514 4.251 50 70 biogenic JIIARN COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccc(OC)cc2)o1 ZINC000217868705 569881874 /nfs/dbraw/zinc/88/18/74/569881874.db2.gz YVWBPZCBJLMLMB-JOCHJYFZSA-N 0 0 488.540 4.089 50 70 biogenic JIIARN COc1ccc([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)cc1 ZINC000217918432 569882159 /nfs/dbraw/zinc/88/21/59/569882159.db2.gz ZDULKZAOJXBYHG-OAQYLSRUSA-N 0 0 458.514 4.251 50 70 biogenic JIIARN COCCn1c2ccccc2nc1[C@H](C)NC(=O)Cc1c(C)[nH]nc1-c1ccc(Cl)cc1 ZINC000218251913 569883156 /nfs/dbraw/zinc/88/31/56/569883156.db2.gz HZUGNYPRJOTUJR-INIZCTEOSA-N 0 0 451.958 4.455 50 70 JIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCc1ccc2c(c1)OCO2 ZINC000217624427 569880651 /nfs/dbraw/zinc/88/06/51/569880651.db2.gz ZHMJHTUDMINJDC-MHZLTWQESA-N 0 0 497.551 4.407 50 70 biogenic JIIARN COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1oc(CN2CCCCC2)cc(=O)c1O ZINC000217625011 569880676 /nfs/dbraw/zinc/88/06/76/569880676.db2.gz OPACEFYLLWMKFA-NRFANRHFSA-N 0 0 451.519 4.188 50 70 biogenic JIIARN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)OC2 ZINC000217657563 569880924 /nfs/dbraw/zinc/88/09/24/569880924.db2.gz XFQPXYJOVLVKJM-HAVNEIBRSA-N 0 0 482.552 4.137 50 70 biogenic JIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCc1cccnc1 ZINC000217788040 569881559 /nfs/dbraw/zinc/88/15/59/569881559.db2.gz PPLNPYOVWSAQEY-VWLOTQADSA-N 0 0 454.530 4.073 50 70 biogenic JIIARN COC(=O)c1ccc([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)cc1 ZINC000217674386 569880997 /nfs/dbraw/zinc/88/09/97/569880997.db2.gz XDMHCSJKOJTOJL-OAQYLSRUSA-N 0 0 486.524 4.029 50 70 biogenic JIIARN CC(C)[C@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1nc2ccccc2n1C(C)C ZINC000218337647 569883191 /nfs/dbraw/zinc/88/31/91/569883191.db2.gz QGHSJCWSZQBIHJ-FQEVSTJZSA-N 0 0 482.386 4.483 50 70 JIIARN COc1ccc(-c2cc(=O)c3c([O-])cc4c(c3o2)[C@@H](c2ccc(O)c(OC)c2)CC(=O)O4)cc1O ZINC000217701580 569881045 /nfs/dbraw/zinc/88/10/45/569881045.db2.gz XGXYLNZQOVBZHD-CQSZACIVSA-N 0 0 476.437 4.035 50 70 biogenic JIIARN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCc1c[nH]c3ccccc13)C(=O)OC2 ZINC000217782475 569881533 /nfs/dbraw/zinc/88/15/33/569881533.db2.gz XYQHXADDVFPLEC-LZYBPNLTSA-N 0 0 462.546 4.489 50 70 biogenic JIIARN Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2cccc3nccnc32)o1 ZINC000217817715 569881749 /nfs/dbraw/zinc/88/17/49/569881749.db2.gz OWUUAFUMIMPERW-FQEVSTJZSA-N 0 0 480.524 4.185 50 70 biogenic JIIARN COc1ccc([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)cc1OC ZINC000217877110 569882012 /nfs/dbraw/zinc/88/20/12/569882012.db2.gz OFGHKPXLOQRTNE-FQEVSTJZSA-N 0 0 488.540 4.259 50 70 biogenic JIIARN COc1ccc2c(C)c(CC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c(=O)oc2c1OC ZINC000217920546 569882111 /nfs/dbraw/zinc/88/21/11/569882111.db2.gz PISIBHOIDFTAOZ-FQEVSTJZSA-N 0 0 463.534 4.441 50 70 biogenic JIIARN COc1cccc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)c1OCCc1ccc2c(c1)CCO2 ZINC000218086798 569882722 /nfs/dbraw/zinc/88/27/22/569882722.db2.gz ZTMVTQIMYMWSBY-IBGZPJMESA-N 0 0 460.482 4.421 50 70 biogenic JIIARN COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1c(F)cccc1Cl ZINC000218534295 569883439 /nfs/dbraw/zinc/88/34/39/569883439.db2.gz WBMYLTPEGPVRJT-QGZVFWFLSA-N 0 0 459.901 4.298 50 70 JIIARN COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3ccc(C(C)C)cc3)co1)CC2 ZINC000217736839 569881263 /nfs/dbraw/zinc/88/12/63/569881263.db2.gz YHNRENGVZYSWGN-UHFFFAOYSA-N 0 0 492.572 4.356 50 70 biogenic JIIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)N3CCCC3)[C@H]21 ZINC000217850111 569881851 /nfs/dbraw/zinc/88/18/51/569881851.db2.gz PXFISWHNHZNHTN-VWLOTQADSA-N 0 0 477.561 4.001 50 70 biogenic JIIARN COc1ccc([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)cc1OC ZINC000217877186 569881984 /nfs/dbraw/zinc/88/19/84/569881984.db2.gz OFGHKPXLOQRTNE-HXUWFJFHSA-N 0 0 488.540 4.259 50 70 biogenic JIIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc4cc[nH]c4c3)[C@@H]21 ZINC000217891025 569882066 /nfs/dbraw/zinc/88/20/66/569882066.db2.gz SMJORRKGRPJTHI-AREMUKBSSA-N 0 0 496.523 4.329 50 70 biogenic JIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCc1ccccn1 ZINC000217930297 569882102 /nfs/dbraw/zinc/88/21/02/569882102.db2.gz MKUAYVFKTMSHMJ-RUZDIDTESA-N 0 0 454.530 4.073 50 70 biogenic JIIARN COC(=O)c1ccc(-c2ccc([C@H]3CC(=O)Oc4c(C(C)=O)c([O-])c5c(C)cc(=O)oc5c43)o2)cc1 ZINC000218100338 569882695 /nfs/dbraw/zinc/88/26/95/569882695.db2.gz QUNLOTWXJFWBCX-MRXNPFEDSA-N 0 0 488.448 4.497 50 70 biogenic JIIARN COC(=O)c1ccc(-c2ccc([C@@H]3CC(=O)Oc4c(C(C)=O)c([O-])c5c(C)cc(=O)oc5c43)o2)cc1 ZINC000218100268 569882750 /nfs/dbraw/zinc/88/27/50/569882750.db2.gz QUNLOTWXJFWBCX-INIZCTEOSA-N 0 0 488.448 4.497 50 70 biogenic JIIARN COC(=O)C[C@H](c1ccc(OC)c2ccccc21)c1oc(CN2CCCCC2)cc(=O)c1O ZINC000217625089 569880696 /nfs/dbraw/zinc/88/06/96/569880696.db2.gz OPACEFYLLWMKFA-OAQYLSRUSA-N 0 0 451.519 4.188 50 70 biogenic JIIARN COc1ccc2c(C)c(CC(=O)N[C@@H](CCSC)c3nc4ccccc4n3C)c(=O)oc2c1OC ZINC000217700910 569881019 /nfs/dbraw/zinc/88/10/19/569881019.db2.gz PJNJYOHTEUOZFG-IBGZPJMESA-N 0 0 495.601 4.158 50 70 biogenic JIIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NCC(C)C)[C@H]21 ZINC000217759662 569881429 /nfs/dbraw/zinc/88/14/29/569881429.db2.gz GYAMHYSSMUREJT-VWLOTQADSA-N 0 0 479.577 4.151 50 70 biogenic JIIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc4[nH]ccc43)[C@@H]21 ZINC000217805162 569881671 /nfs/dbraw/zinc/88/16/71/569881671.db2.gz FGSMJYXEIDYOQE-AREMUKBSSA-N 0 0 496.523 4.329 50 70 biogenic JIIARN COc1cccc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)c1OCCc1ccc2c(c1)CCO2 ZINC000218086879 569882768 /nfs/dbraw/zinc/88/27/68/569882768.db2.gz ZTMVTQIMYMWSBY-LJQANCHMSA-N 0 0 460.482 4.421 50 70 biogenic JIIARN COC(=O)C[C@@H](c1c(=O)[nH][nH]c1Cc1ccc2c(c1)CCC(C)(C)O2)c1ccc(O)c(Cl)c1 ZINC000218249922 569883148 /nfs/dbraw/zinc/88/31/48/569883148.db2.gz ILNVHNWIASZSAV-QGZVFWFLSA-N 0 0 470.953 4.451 50 70 JIIARN COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccccc2)o1 ZINC000217616452 569880624 /nfs/dbraw/zinc/88/06/24/569880624.db2.gz TURLJPFZSXHXDE-OAQYLSRUSA-N 0 0 458.514 4.080 50 70 biogenic JIIARN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc([O-])c5c(=O)cc(-c6ccc(O)cc6)oc5c43)cc2c1 ZINC000217797951 569881596 /nfs/dbraw/zinc/88/15/96/569881596.db2.gz ZEYOVMXRYBXIBQ-KRWDZBQOSA-N 0 0 497.459 4.162 50 70 biogenic JIIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1nc2c(s1)CCC2 ZINC000217883118 569882015 /nfs/dbraw/zinc/88/20/15/569882015.db2.gz BXIKWXOZZOEVMY-QFIPXVFZSA-N 0 0 458.543 4.166 50 70 biogenic JIIARN COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217962512 569882162 /nfs/dbraw/zinc/88/21/62/569882162.db2.gz JPKNHSMNQHXEER-HSZRJFAPSA-N 0 0 465.546 4.293 50 70 biogenic JIIARN COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217962591 569882222 /nfs/dbraw/zinc/88/22/22/569882222.db2.gz JPKNHSMNQHXEER-QHCPKHFHSA-N 0 0 465.546 4.293 50 70 biogenic JIIARN O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1cc(F)c(F)c(F)c1 ZINC000218210129 569883011 /nfs/dbraw/zinc/88/30/11/569883011.db2.gz WNJWKRNKYILJAE-JOCHJYFZSA-N 0 0 451.404 4.248 50 70 JIIARN CC(C)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1nc2ccccc2n1C(C)C ZINC000217616326 569880637 /nfs/dbraw/zinc/88/06/37/569880637.db2.gz CHIDSYAHZHNHSA-UDDWMFPDSA-N 0 0 457.644 4.156 50 70 biogenic JIIARN COC(=O)C[C@@H](c1ccc(OC(C)C)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217686732 569881032 /nfs/dbraw/zinc/88/10/32/569881032.db2.gz JMYYPVORRHUYAZ-QFIPXVFZSA-N 0 0 495.572 4.301 50 70 biogenic JIIARN COC(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)cc1 ZINC000217832379 569881739 /nfs/dbraw/zinc/88/17/39/569881739.db2.gz PHLJYSDCCWKNOQ-XMMPIXPASA-N 0 0 469.497 4.007 50 70 biogenic JIIARN COC(=O)C[C@@H](c1ccc(F)cc1Cl)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000218406990 569883336 /nfs/dbraw/zinc/88/33/36/569883336.db2.gz IFZKOGVVRWGKJB-IBGZPJMESA-N 0 0 459.901 4.298 50 70 JIIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1ccc2c(c1)OCCCO2 ZINC000217630904 569880739 /nfs/dbraw/zinc/88/07/39/569880739.db2.gz YRURXIIVOUZXES-SANMLTNESA-N 0 0 483.524 4.382 50 70 biogenic JIIARN NC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)cc1 ZINC000217839031 569881852 /nfs/dbraw/zinc/88/18/52/569881852.db2.gz UTGKFQAFNYGSBC-AREMUKBSSA-N 0 0 482.540 4.099 50 70 biogenic JIIARN CC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)cc1 ZINC000217885608 569881985 /nfs/dbraw/zinc/88/19/85/569881985.db2.gz IMUJXNUFFBPEEX-VWLOTQADSA-N 0 0 468.513 4.179 50 70 biogenic JIIARN COC(=O)[C@H](CCSC)NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4 ZINC000217913345 569882141 /nfs/dbraw/zinc/88/21/41/569882141.db2.gz OLSQTEKYDDKIEY-FQEVSTJZSA-N 0 0 485.602 4.378 50 70 biogenic JIIARN CCCCCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21 ZINC000217654965 569880936 /nfs/dbraw/zinc/88/09/36/569880936.db2.gz FNKLKHSYIYGHDC-RUZDIDTESA-N 0 0 479.577 4.295 50 70 biogenic JIIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1nc2c(s1)CCC2 ZINC000217883019 569882000 /nfs/dbraw/zinc/88/20/00/569882000.db2.gz BXIKWXOZZOEVMY-JOCHJYFZSA-N 0 0 458.543 4.166 50 70 biogenic JIIARN COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217758631 569881428 /nfs/dbraw/zinc/88/14/28/569881428.db2.gz OIWUWTRJGULIOT-JOCHJYFZSA-N 0 0 458.514 4.054 50 70 biogenic JIIARN COc1ccc(-c2cc(=O)c3c([O-])cc4c(c3o2)[C@H](c2cccc3nccnc32)CC(=O)O4)cc1O ZINC000217799089 569881584 /nfs/dbraw/zinc/88/15/84/569881584.db2.gz QAXJGAXSMAXROX-HNNXBMFYSA-N 0 0 482.448 4.264 50 70 biogenic JIIARN COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccc(F)c(F)c2)o1 ZINC000218258725 569883122 /nfs/dbraw/zinc/88/31/22/569883122.db2.gz BUGBDCHPMGRWMY-LJQANCHMSA-N 0 0 494.494 4.358 50 70 biogenic JIIARN O=C(c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCCC[C@H]1c1cccnc1 ZINC000218545036 569883392 /nfs/dbraw/zinc/88/33/92/569883392.db2.gz VQMMBSZDOYVTJX-IRLDBZIGSA-N 0 0 485.009 4.326 50 70 JIIARN O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCCCCCc1nc2ccccc2[nH]1 ZINC000217618860 569880609 /nfs/dbraw/zinc/88/06/09/569880609.db2.gz ARUHAYBIUWHUTH-MHZLTWQESA-N 0 0 493.567 4.207 50 70 biogenic JIIARN COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)cn1 ZINC000217902958 569882088 /nfs/dbraw/zinc/88/20/88/569882088.db2.gz YBYQXXNGJIOJDL-RUZDIDTESA-N 0 0 470.529 4.404 50 70 biogenic JIIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1ccc2[nH]cnc2c1 ZINC000217599454 569880438 /nfs/dbraw/zinc/88/04/38/569880438.db2.gz QBEIAIITMBBMDW-XMMPIXPASA-N 0 0 451.486 4.097 50 70 biogenic JIIARN CCCCCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21 ZINC000217655046 569880925 /nfs/dbraw/zinc/88/09/25/569880925.db2.gz FNKLKHSYIYGHDC-VWLOTQADSA-N 0 0 479.577 4.295 50 70 biogenic JIIARN COc1ccc(-c2cc(=O)c3c([O-])cc4c(c3o2)[C@@H](c2cccc3nccnc32)CC(=O)O4)cc1O ZINC000217799018 569881627 /nfs/dbraw/zinc/88/16/27/569881627.db2.gz QAXJGAXSMAXROX-OAHLLOKOSA-N 0 0 482.448 4.264 50 70 biogenic JIIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)N3CCCC3)[C@@H]21 ZINC000217850178 569881811 /nfs/dbraw/zinc/88/18/11/569881811.db2.gz PXFISWHNHZNHTN-RUZDIDTESA-N 0 0 477.561 4.001 50 70 biogenic JIIARN COc1c2c(c(C)c(OC)c1C/C=C(\C)CCC(=O)N1CCN(c3ccc(F)cc3)CC1)COC2=O ZINC000217880817 569881970 /nfs/dbraw/zinc/88/19/70/569881970.db2.gz MNMZVNVHSKUKIZ-BLLMUTORSA-N 0 0 496.579 4.440 50 70 biogenic JIIARN COc1ccc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]43)cnc2c1 ZINC000217888985 569882048 /nfs/dbraw/zinc/88/20/48/569882048.db2.gz XVUAOOUYJTXENF-AREMUKBSSA-N 0 0 478.508 4.387 50 70 biogenic JIIARN COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1[nH]nc2c1Cc1cc(OC)c(OC)cc1-2 ZINC000217995533 569882363 /nfs/dbraw/zinc/88/23/63/569882363.db2.gz XBRUMEAHYFRLHW-FQEVSTJZSA-N 0 0 458.518 4.295 50 70 biogenic JIIARN Cc1cc(C)c2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)cc2c1 ZINC000218086016 569882760 /nfs/dbraw/zinc/88/27/60/569882760.db2.gz UFBPFAOURCGSAW-NRFANRHFSA-N 0 0 470.525 4.004 50 70 biogenic JIIARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1ccc2[nH]cnc2c1 ZINC000217599557 569880399 /nfs/dbraw/zinc/88/03/99/569880399.db2.gz QBEIAIITMBBMDW-DEOSSOPVSA-N 0 0 451.486 4.097 50 70 biogenic JIIARN COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccsc2)o1 ZINC000217652060 569880892 /nfs/dbraw/zinc/88/08/92/569880892.db2.gz OASHZOQRSWOQKD-IBGZPJMESA-N 0 0 464.543 4.142 50 70 biogenic JIIARN CC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)cc1 ZINC000217885539 569881996 /nfs/dbraw/zinc/88/19/96/569881996.db2.gz IMUJXNUFFBPEEX-RUZDIDTESA-N 0 0 468.513 4.179 50 70 biogenic JIIARN CC(C)n1c(CNC(=O)CN2c3cccnc3Sc3ccccc3C2=O)nc2ccccc21 ZINC000218313617 569883194 /nfs/dbraw/zinc/88/31/94/569883194.db2.gz WOALDVCTCRXFRI-UHFFFAOYSA-N 0 0 457.559 4.440 50 70 JIIARN CC(C)n1c(CCNC(=O)CN2c3cccnc3Sc3ccccc3C2=O)nc2ccccc21 ZINC000218415975 569883387 /nfs/dbraw/zinc/88/33/87/569883387.db2.gz MHFVODJUBWQGRY-UHFFFAOYSA-N 0 0 471.586 4.483 50 70 JIIARN COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccccc2OC)o1 ZINC000217613717 569880527 /nfs/dbraw/zinc/88/05/27/569880527.db2.gz MEIOWGUEBFTADP-OAQYLSRUSA-N 0 0 488.540 4.089 50 70 biogenic JIIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NCC(C)C)[C@@H]21 ZINC000217759728 569881423 /nfs/dbraw/zinc/88/14/23/569881423.db2.gz GYAMHYSSMUREJT-RUZDIDTESA-N 0 0 479.577 4.151 50 70 biogenic JIIARN COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc([O-])c5c(=O)cc(-c6ccc(O)cc6)oc5c43)cc2c1 ZINC000217798049 569881621 /nfs/dbraw/zinc/88/16/21/569881621.db2.gz ZEYOVMXRYBXIBQ-QGZVFWFLSA-N 0 0 497.459 4.162 50 70 biogenic JIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCc1ccc2c(c1)OCO2 ZINC000217624333 569880654 /nfs/dbraw/zinc/88/06/54/569880654.db2.gz ZHMJHTUDMINJDC-HHHXNRCGSA-N 0 0 497.551 4.407 50 70 biogenic JIIARN COc1ccc([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)c(OC)c1 ZINC000217669909 569881002 /nfs/dbraw/zinc/88/10/02/569881002.db2.gz VLXFVXDMGARRBS-NRFANRHFSA-N 0 0 488.540 4.259 50 70 biogenic JIIARN COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccsc2)o1 ZINC000217651984 569880895 /nfs/dbraw/zinc/88/08/95/569880895.db2.gz OASHZOQRSWOQKD-LJQANCHMSA-N 0 0 464.543 4.142 50 70 biogenic JIIARN COC(=O)C[C@H](c1ccc(OC(C)C)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217686643 569881062 /nfs/dbraw/zinc/88/10/62/569881062.db2.gz JMYYPVORRHUYAZ-JOCHJYFZSA-N 0 0 495.572 4.301 50 70 biogenic JIIARN COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1[nH]nc2c1Cc1cc(OC)c(OC)cc1-2 ZINC000217995614 569882371 /nfs/dbraw/zinc/88/23/71/569882371.db2.gz XBRUMEAHYFRLHW-HXUWFJFHSA-N 0 0 458.518 4.295 50 70 biogenic JIIARN