smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12)c1cccc(Cl)c1 ZINC000008680116 562961437 /nfs/dbraw/zinc/96/14/37/562961437.db2.gz KYONJIWWABRGQD-UHFFFAOYSA-N -1 1 426.255 5.725 3 0 aggregator IKAFMM CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(-c3ccco3)[n-]c(=O)c12 ZINC000013585154 562995016 /nfs/dbraw/zinc/99/50/16/562995016.db2.gz BPSWCIJJZXZBQB-UHFFFAOYSA-N -1 1 427.700 5.051 1 0 IKAFMM O=C1NCc2cc([N-]S(=O)(=O)c3ccccc3)ccc2N1c1c(Cl)cccc1Cl ZINC000013588789 562996082 /nfs/dbraw/zinc/99/60/82/562996082.db2.gz YVKDDHURIIEUNL-UHFFFAOYSA-N -1 1 448.331 5.156 1 0 IKAFMM CC(C)CCN(CCC(C)C)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000013747403 563004104 /nfs/dbraw/zinc/00/41/04/563004104.db2.gz WXJIEMNZTNJNML-UHFFFAOYSA-N -1 1 439.666 5.694 1 0 IKAFMM CCCc1c(O)c(C(C)=O)ccc1OCc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000026283204 563030726 /nfs/dbraw/zinc/03/07/26/563030726.db2.gz HMKCFUGSHJPFCR-YBFXNURJSA-N -1 1 427.547 5.455 1 0 IKAFMM CC(=O)c1ccc(CCCCCCCCSc2ncc(Cc3cccnc3)c(=O)[n-]2)cc1 ZINC000027310518 563041403 /nfs/dbraw/zinc/04/14/03/563041403.db2.gz UPXUDTKIDYSHEW-UHFFFAOYSA-N -1 1 449.620 5.634 1 0 IKAFMM CCC[C@@]1(CCc2ccccc2)C=c2oc(=O)c([C@@H](CC)c3ccccc3)c([O-])c2=CC1 ZINC000027436276 563042332 /nfs/dbraw/zinc/04/23/32/563042332.db2.gz CJXXEMIEEYSUCT-IADCTJSHSA-N -1 1 428.572 5.271 1 0 IKAFMM O=C(NC1CCCCC1)c1cccc2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c21 ZINC000027555755 563043743 /nfs/dbraw/zinc/04/37/43/563043743.db2.gz KJHAWZQHMNLVCU-UHFFFAOYSA-N -1 1 442.968 5.357 1 0 IKAFMM Cc1ccc(COC(=O)[N-]C(=O)c2cc(-c3ccc(-c4ccccc4O)cc3)cs2)cc1 ZINC000028129882 563051265 /nfs/dbraw/zinc/05/12/65/563051265.db2.gz ZRYWWVOWAKCPRO-UHFFFAOYSA-N -1 1 443.524 6.163 1 0 IKAFMM CC(C)CC(=O)c1ccc(OCCCCSc2ccncc2)c(Br)c1[O-] ZINC000028365214 563053606 /nfs/dbraw/zinc/05/36/06/563053606.db2.gz PRKGVNLFLZWPMQ-UHFFFAOYSA-N -1 1 438.387 5.730 1 0 IKAFMM COc1ccc(CCSc2nc([C@@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862835 563066922 /nfs/dbraw/zinc/06/69/22/563066922.db2.gz LOXQNIAXBACKIR-ZDUSSCGKSA-N -1 1 449.403 5.880 1 0 IKAFMM CC(C)(C)c1ccc(CN2C(=O)COc3ccc(C=C4SC(=S)[N-]C4=O)cc32)cc1 ZINC000028883190 563067952 /nfs/dbraw/zinc/06/79/52/563067952.db2.gz HAXIBPHPLDMQQK-ODLFYWEKSA-N -1 1 438.574 5.239 1 0 IKAFMM CCN(CCc1ccccc1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl ZINC000035933711 563090462 /nfs/dbraw/zinc/09/04/62/563090462.db2.gz IUJVGMXTNWYJCB-UHFFFAOYSA-N -1 1 425.800 5.721 1 0 IKAFMM O=C([O-])[C@@H]1CCCN1CCOc1ccc(-c2ccsc2)cc1Sc1cccc(F)c1 ZINC000036143390 563091240 /nfs/dbraw/zinc/09/12/40/563091240.db2.gz APMOGVRVYQSCPR-FQEVSTJZSA-N -1 1 443.565 5.633 1 0 IKAFMM Cc1cc(=O)c(-c2nnc([N-]c3ccccc3F)s2)nn1-c1ccc(Cl)cc1Cl ZINC000036454787 563095347 /nfs/dbraw/zinc/09/53/47/563095347.db2.gz ZHVVDMQYVHUDHX-UHFFFAOYSA-N -1 1 448.310 5.249 1 0 IKAFMM CCOc1ccc(-c2c3c(c([O-])c4ncccc42)C(=O)N(Cc2ccc(F)cc2)C3)cc1 ZINC000038143456 563096255 /nfs/dbraw/zinc/09/62/55/563096255.db2.gz SWIBQBSOVYGWFN-UHFFFAOYSA-N -1 1 428.463 5.301 1 0 IKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl)[C@@H](CO)c1ccccc1 ZINC000038149611 563096463 /nfs/dbraw/zinc/09/64/63/563096463.db2.gz QTIICHXFYACDHK-INIZCTEOSA-N -1 1 441.799 5.212 1 0 IKAFMM O=S(=O)([N-]c1ccc2c(c1)ncn2Cc1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000040393413 563100240 /nfs/dbraw/zinc/10/02/40/563100240.db2.gz JGTLLIWNPIIIFD-UHFFFAOYSA-N -1 1 439.540 5.552 1 0 IKAFMM COc1ccc(CSc2nc(Cc3ccc(-c4ccccc4)cc3)c(C)c(=O)[n-]2)cc1 ZINC000040893693 563110165 /nfs/dbraw/zinc/11/01/65/563110165.db2.gz OTTAQCCFEGGEIZ-UHFFFAOYSA-N -1 1 428.557 5.637 1 0 IKAFMM C[C@H](Nc1cc(-c2nc(SCC(=O)[O-])[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1 ZINC000042891246 563116073 /nfs/dbraw/zinc/11/60/73/563116073.db2.gz KVOQSCQRKSCYNW-HNNXBMFYSA-N -1 1 448.523 5.628 1 0 IKAFMM COc1ccc(-c2oc3c(CC=C(C)C)c4c(c(=O)c-3c([O-])c2O)C=CC(C)(C)O4)cc1 ZINC000043120221 563118837 /nfs/dbraw/zinc/11/88/37/563118837.db2.gz GHEBWBVTFSMHIJ-UHFFFAOYSA-N -1 1 434.488 5.573 1 0 IKAFMM Cc1ccc(Cc2ccc3sc(-c4ccc(CN5CC(C(=O)[O-])C5)cc4F)nc3c2)cc1 ZINC000066105050 563158742 /nfs/dbraw/zinc/15/87/42/563158742.db2.gz DVOGTSKLZICFMB-UHFFFAOYSA-N -1 1 446.547 5.518 1 0 IKAFMM Cc1ccc(-n2c3ncn4c(=S)[n-]nc4c3c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000073139897 563168907 /nfs/dbraw/zinc/16/89/07/563168907.db2.gz MRAXOCUMJXOLQA-UHFFFAOYSA-N -1 1 433.540 5.999 1 0 IKAFMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1cnc(Oc2cnc3ccccc3c2)c(Cl)c1 ZINC000095571928 563184661 /nfs/dbraw/zinc/18/46/61/563184661.db2.gz MRORGQWRRIHYIV-UHFFFAOYSA-N -1 1 443.887 5.324 1 0 IKAFMM COc1ccc(C2=NN(C(=O)c3cc(Cl)ccc3[O-])[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000095572628 563184855 /nfs/dbraw/zinc/18/48/55/563184855.db2.gz DSWQRQCPUFAYJK-JOCHJYFZSA-N -1 1 436.895 5.054 1 0 IKAFMM COc1ccc(C2=NN(C(=O)c3cc(Cl)ccc3[O-])[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000095577317 563186246 /nfs/dbraw/zinc/18/62/46/563186246.db2.gz WXACIDRVAAKEJD-NRFANRHFSA-N -1 1 441.314 5.699 1 0 IKAFMM Nc1nc(=S)[n-]c2c1[C@@H](c1c3ccccc3[nH]c1-c1ccccc1)C=C(c1ccccc1)O2 ZINC000095605834 563194131 /nfs/dbraw/zinc/19/41/31/563194131.db2.gz WSIMIJIBUYBZOD-LJQANCHMSA-N -1 1 448.551 6.435 1 0 IKAFMM O=c1oc2c(c([O-])c1[C@H](c1ccccc1)C1CC1)CCCCCC[C@H]2C[C@H]1CCCCO1 ZINC000195353237 581099010 /nfs/dbraw/zinc/09/90/10/581099010.db2.gz XXSASKYQBJOXAE-WMTXJRDZSA-N -1 1 436.592 6.437 1 0 IKAFMM Nc1nc(=S)[n-]c(C(=O)Nc2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1 ZINC000001620589 555706342 /nfs/dbraw/zinc/70/63/42/555706342.db2.gz LTTYZUGVBVLZBL-UHFFFAOYSA-N -1 1 425.728 5.601 1 0 IKAFMM COc1cc([C@H]2CC(=O)c3c(O)c(CC=C(C)C)c([O-])c(CC=C(C)C)c3O2)ccc1O ZINC000014727537 560225236 /nfs/dbraw/zinc/22/52/36/560225236.db2.gz JBDKVARPSUMQCX-OAQYLSRUSA-N -1 1 438.520 5.536 1 0 biogenic,in-vitro IKAFMM COc1c(/C=C/C(C)(C)O)cc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1CC=C(C)C ZINC000001660863 562924322 /nfs/dbraw/zinc/92/43/22/562924322.db2.gz BOBWTYODGOYWRC-HYGBKTPJSA-N -1 1 438.520 5.106 1 0 IKAFMM Cc1[nH]nc2c1cc([N-]S(=O)(=O)c1cccc(-c3ccccc3)c1)cc2NCC(C)C ZINC000013531423 562992136 /nfs/dbraw/zinc/99/21/36/562992136.db2.gz XFENRFCQGRHSMS-UHFFFAOYSA-N -1 1 434.565 5.407 1 0 IKAFMM [O-]c1cc(Br)cc2c1Oc1cc(Br)cc(Br)c1O2 ZINC000013535712 562992422 /nfs/dbraw/zinc/99/24/22/562992422.db2.gz XZPITRJUKODSMI-UHFFFAOYSA-N -1 1 436.881 5.578 1 0 in-vivo IKAFMM Cc1ccc(C=CC(=O)Nc2ccc(=O)c3c([O-])cc(-c4ccccc4Cl)oc2-3)cc1 ZINC000013659966 562999504 /nfs/dbraw/zinc/99/95/04/562999504.db2.gz LRZJSTUKMMSSKQ-JLHYYAGUSA-N -1 1 431.875 5.779 3 0 IKAFMM Cc1ccc(C=CC(=O)Nc2ccc([O-])c3c(=O)cc(-c4ccccc4Cl)oc23)cc1 ZINC000013659966 562999506 /nfs/dbraw/zinc/99/95/06/562999506.db2.gz LRZJSTUKMMSSKQ-JLHYYAGUSA-N -1 1 431.875 5.779 3 0 IKAFMM Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2cccc(Cl)c2)[n-]c1=O ZINC000013677562 563000622 /nfs/dbraw/zinc/00/06/22/563000622.db2.gz VKLJKTALWZFIAP-UHFFFAOYSA-N -1 1 425.768 5.922 1 0 IKAFMM CCCCc1oc2ccccc2c1[C@@H](O)c1ccc2c(ccc([O-])c2Br)c1 ZINC000013806810 563008516 /nfs/dbraw/zinc/00/85/16/563008516.db2.gz BCGNVCSLTURCPI-QHCPKHFHSA-N -1 1 425.322 6.478 1 0 IKAFMM COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])c(CC=C(C)C)c3O2)c(CC=C(C)C)c1O ZINC000014727526 563014935 /nfs/dbraw/zinc/01/49/35/563014935.db2.gz LGSFAJAWSUQNON-QHCPKHFHSA-N -1 1 438.520 5.536 1 0 in-vitro IKAFMM O=C(c1ccccc1)c1ccc(OCc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000026280503 563030641 /nfs/dbraw/zinc/03/06/41/563030641.db2.gz JBIVFDGEOHVKPB-STZFKDTASA-N -1 1 431.538 5.826 1 0 IKAFMM CCc1c(Cc2cccc3ccccc32)nc(SCC(=O)c2ccc(F)cc2)[n-]c1=O ZINC000026841131 563037489 /nfs/dbraw/zinc/03/74/89/563037489.db2.gz CVFAKKRGDBITIT-UHFFFAOYSA-N -1 1 432.520 5.190 1 0 IKAFMM Cc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc43)c(C(C)C)c(=O)[n-]2)cc1 ZINC000026936726 563037905 /nfs/dbraw/zinc/03/79/05/563037905.db2.gz XYZGHMJTLGFEIL-UHFFFAOYSA-N -1 1 442.584 5.921 1 0 IKAFMM CCc1c(Cc2cccc3ccccc32)nc(SCC(=O)c2ccc(OC)cc2)[n-]c1=O ZINC000026941668 563037979 /nfs/dbraw/zinc/03/79/79/563037979.db2.gz JBIGIFDASWZFBJ-UHFFFAOYSA-N -1 1 444.556 5.060 1 0 IKAFMM CC(=O)Oc1c(C(F)(F)F)c(=O)c2c([O-])cc(-c3ccccc3)oc-2c1C(F)(F)F ZINC000027083390 563039054 /nfs/dbraw/zinc/03/90/54/563039054.db2.gz YRSIMXVRMUFKGI-UHFFFAOYSA-N -1 1 432.272 5.129 1 0 IKAFMM Cc1ccc(Cc2cnc(SCCCCCCCCCc3ccccc3)[n-]c2=O)cn1 ZINC000027314016 563041419 /nfs/dbraw/zinc/04/14/19/563041419.db2.gz LWTCEAPDNXWWJQ-UHFFFAOYSA-N -1 1 435.637 6.130 1 0 IKAFMM COc1c([O-])c2c(=O)cc(-c3ccccc3)oc2cc1OC(=O)C/C=C/c1ccccc1 ZINC000028368036 563053680 /nfs/dbraw/zinc/05/36/80/563053680.db2.gz QLEGGDUZJROAKD-DHZHZOJOSA-N -1 1 428.440 5.183 1 0 IKAFMM COc1c(OC(=O)C/C=C/c2ccccc2)cc2oc(-c3ccccc3)cc([O-])c-2c1=O ZINC000028368036 563053682 /nfs/dbraw/zinc/05/36/82/563053682.db2.gz QLEGGDUZJROAKD-DHZHZOJOSA-N -1 1 428.440 5.183 1 0 IKAFMM CCC[C@H](O)c1cnc([C@@H](C)CC)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569221 563058685 /nfs/dbraw/zinc/05/86/85/563058685.db2.gz YPDHBJDSZAAURZ-LRDDRELGSA-N -1 1 438.412 5.532 1 0 IKAFMM CC[C@H](C)c1ncc([C@H](O)C(C)C)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569298 563058813 /nfs/dbraw/zinc/05/88/13/563058813.db2.gz KIYFWZZYGGXOPQ-BLLLJJGKSA-N -1 1 438.412 5.387 1 0 IKAFMM Cc1ccc(-c2cccc(-c3nc4cc(C=C5SC(=S)[N-]C5=O)ccc4[nH]3)n2)cc1C ZINC000028570322 563059116 /nfs/dbraw/zinc/05/91/16/563059116.db2.gz QXHZPBCBOBBHAN-MTJSOVHGSA-N -1 1 442.569 6.238 1 0 IKAFMM Cc1ccc(-c2cccc(-c3nc4ccc(C=C5SC(=S)[N-]C5=O)cc4[nH]3)n2)cc1C ZINC000028570322 563059119 /nfs/dbraw/zinc/05/91/19/563059119.db2.gz QXHZPBCBOBBHAN-MTJSOVHGSA-N -1 1 442.569 6.238 1 0 IKAFMM Cc1ccc(-c2cccc(-c3nc4c(cccc4C=C4SC(=S)[N-]C4=O)[nH]3)n2)cc1C ZINC000028571334 563059296 /nfs/dbraw/zinc/05/92/96/563059296.db2.gz MBMWPLVXSUECSO-NDENLUEZSA-N -1 1 442.569 6.238 1 0 IKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)Nc1cccc2ccccc21 ZINC000028710587 563062565 /nfs/dbraw/zinc/06/25/65/563062565.db2.gz SZLHGIFFNVWTKB-UHFFFAOYSA-N -1 1 441.553 5.161 1 0 IKAFMM Cc1[nH]c2ccccc2c1C[C@H](C)[N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000028820768 563065234 /nfs/dbraw/zinc/06/52/34/563065234.db2.gz KLRIXSJSSBRQBS-JTQLQIEISA-N -1 1 431.772 5.346 1 0 IKAFMM COc1ccc(CSc2c(C=C3SC(=S)[N-]C3=O)c(C(F)(F)F)nn2C)cc1 ZINC000028822811 563065784 /nfs/dbraw/zinc/06/57/84/563065784.db2.gz QXLXKNQWHDHHCU-GHXNOFRVSA-N -1 1 445.513 5.069 1 0 IKAFMM CCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(OC)cc2)[n-]c1=O ZINC000028862805 563066928 /nfs/dbraw/zinc/06/69/28/563066928.db2.gz GBACQEIXUIVAQC-UHFFFAOYSA-N -1 1 435.376 5.531 1 0 IKAFMM COc1ccc(CSc2nc([C@@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862815 563066948 /nfs/dbraw/zinc/06/69/48/563066948.db2.gz XLLBUUAQBPMENQ-LBPRGKRZSA-N -1 1 435.376 5.838 1 0 IKAFMM COc1ccc(/C=C/CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862938 563067096 /nfs/dbraw/zinc/06/70/96/563067096.db2.gz LJZBXVNPSXFFNS-SNAWJCMRSA-N -1 1 447.387 5.790 1 0 IKAFMM CC(C)CC(=O)c1c([O-])c2c(c(C(=O)CC(C)C)c1O)O[C@]1(C)[C@@H]3[C@H](CC[C@@H]1C2)C3(C)C ZINC000029123685 563073984 /nfs/dbraw/zinc/07/39/84/563073984.db2.gz YNGAIHZQCKBRNZ-BHUPOZNBSA-N -1 1 442.596 5.931 1 0 IKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C(=O)NCCc1ccccc1)[P@](=O)([O-])O ZINC000036107927 563091112 /nfs/dbraw/zinc/09/11/12/563091112.db2.gz OIBLGXDNNMPQDG-QGCSVKJNSA-N -1 1 447.556 5.701 1 0 IKAFMM O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1[O-] ZINC000038149580 563096497 /nfs/dbraw/zinc/09/64/97/563096497.db2.gz MHHIKAWBIICJFK-UHFFFAOYSA-N -1 1 426.316 5.744 1 0 IKAFMM CC(C)c1c(=O)[n-]c(SCC(=O)c2ccc(F)cc2)nc1Cc1c(F)cccc1Cl ZINC000040895191 563110404 /nfs/dbraw/zinc/11/04/04/563110404.db2.gz YSMQGEKDHWCFNN-UHFFFAOYSA-N -1 1 448.922 5.391 1 0 IKAFMM CCSC(=S)SCC(=O)c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000040933545 563112228 /nfs/dbraw/zinc/11/22/28/563112228.db2.gz DPTCMKCWMRUELD-UHFFFAOYSA-N -1 1 446.040 5.095 1 0 IKAFMM O=S(=O)([N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1 ZINC000040980183 563115572 /nfs/dbraw/zinc/11/55/72/563115572.db2.gz MCIZGOQWUXVZJP-UHFFFAOYSA-N -1 1 438.176 5.832 1 0 IKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCCc1[nH+]ccn1C)(C(=O)[O-])C(=O)[O-] ZINC000045337747 563131690 /nfs/dbraw/zinc/13/16/90/563131690.db2.gz UDIXHMSAFKDLEW-FENOTYGDSA-N -1 1 430.589 5.708 1 0 IKAFMM O=C1[N-]C(=O)[C@H](Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2Cl)S1 ZINC000045373465 563133517 /nfs/dbraw/zinc/13/35/17/563133517.db2.gz WWPYHXJAQFBPRE-LBPRGKRZSA-N -1 1 437.226 5.094 1 0 IKAFMM COc1cc(/C=C/c2cc3occc3c([O-])c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2 ZINC000045373750 563133554 /nfs/dbraw/zinc/13/35/54/563133554.db2.gz CHOAALBWVLPKBQ-WPCAQGITSA-N -1 1 434.532 5.808 1 0 IKAFMM COc1ccc([C@@H]2C[C@@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[n-]2)cc1 ZINC000058556888 563144422 /nfs/dbraw/zinc/14/44/22/563144422.db2.gz HXYXHOWEKCGYDL-QBIMZIAESA-N -1 1 442.531 5.413 1 0 IKAFMM COc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl ZINC000066076484 563157605 /nfs/dbraw/zinc/15/76/05/563157605.db2.gz USOPBKQVIILZGG-CHHVJCJISA-N -1 1 429.803 5.484 1 0 IKAFMM Cc1ccccc1Cc1ccc2sc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3F)nc2c1 ZINC000066098217 563158058 /nfs/dbraw/zinc/15/80/58/563158058.db2.gz NZYHKOWYAGUHOY-UHFFFAOYSA-N -1 1 446.547 5.518 1 0 IKAFMM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)cc2OCc2ccccc2)S1 ZINC000072109396 563163261 /nfs/dbraw/zinc/16/32/61/563163261.db2.gz LVPAAEJZWBWWJL-UUYOSTAYSA-N -1 1 435.476 5.308 1 0 IKAFMM C[C@@H](c1ccc2sc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3F)nc2c1)c1ccccn1 ZINC000073157127 563169121 /nfs/dbraw/zinc/16/91/21/563169121.db2.gz SSCWZGDBIUBKDW-HNNXBMFYSA-N -1 1 447.535 5.166 1 0 IKAFMM Cc1cc(Oc2ccccc2)ccc1-c1nc(-c2csc(CN3CC(C(=O)[O-])C3)c2)no1 ZINC000073278293 563171726 /nfs/dbraw/zinc/17/17/26/563171726.db2.gz UFWYQCXPPYIWBY-UHFFFAOYSA-N -1 1 447.516 5.082 1 0 IKAFMM COC(=O)c1ccc(-c2ccc([N-]S(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)cc1 ZINC000082156740 563173702 /nfs/dbraw/zinc/17/37/02/563173702.db2.gz SQXJOYBFNAPUTR-UHFFFAOYSA-N -1 1 447.512 5.103 1 0 IKAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)c(Cl)c1)O[C@@H](CCc1ccccc1)C2 ZINC000095567256 563183765 /nfs/dbraw/zinc/18/37/65/563183765.db2.gz AUMXPKIZKRMKRC-IFXJQAMLSA-N -1 1 433.360 5.403 3 0 IKAFMM Cc1ccc(S(=O)(=O)[N-]c2cnc(Oc3cnc4ccccc4c3)c(Cl)c2)c(C)c1 ZINC000095579410 563186949 /nfs/dbraw/zinc/18/69/49/563186949.db2.gz TZCBFXOXHLVALA-UHFFFAOYSA-N -1 1 439.924 5.493 1 0 IKAFMM COc1ccccc1[C@H]1c2c(C(C)=O)[n-]nc2C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000096177196 563196341 /nfs/dbraw/zinc/19/63/41/563196341.db2.gz ARNNHNIPNHKWHN-QHCPKHFHSA-N -1 1 429.501 5.099 1 0 IKAFMM O=c1oc2c(c([O-])c1[C@@H](c1ccccc1)C1CC1)CCCCCC[C@H]2C[C@@H]1CCCCO1 ZINC000100712838 581098899 /nfs/dbraw/zinc/09/88/99/581098899.db2.gz XXSASKYQBJOXAE-FIXSFTCYSA-N -1 1 436.592 6.437 1 0 IKAFMM O=c1oc2c(c([O-])c1[C@@H](c1ccccc1)C1CC1)CCCCCC[C@@H]2C[C@@H]1CCCCO1 ZINC000100712843 581098926 /nfs/dbraw/zinc/09/89/26/581098926.db2.gz XXSASKYQBJOXAE-GPXNEJASSA-N -1 1 436.592 6.437 1 0 IKAFMM CC(C)=CCc1c(O)c(C(=O)c2ccccc2)c([O-])c2c1OC(=O)C[C@@H]2c1ccccc1 ZINC000014883273 291396943 /nfs/dbraw/zinc/39/69/43/291396943.db2.gz UWODZFLDNNEEOB-HXUWFJFHSA-N -1 1 428.484 5.279 1 0 biogenic,in-vitro IKAFMM CC(C)=CCc1c([O-])c(C(=O)c2ccccc2)c(O)c2c1OC(=O)C[C@@H]2c1ccccc1 ZINC000014883273 291396944 /nfs/dbraw/zinc/39/69/44/291396944.db2.gz UWODZFLDNNEEOB-HXUWFJFHSA-N -1 1 428.484 5.279 1 0 biogenic,in-vitro IKAFMM Cc1nc2ccc(S(=O)(=O)[N-]c3cccc(-c4nc5cccnc5s4)c3)cc2s1 ZINC000008684740 562962238 /nfs/dbraw/zinc/96/22/38/562962238.db2.gz FNMYFEDKXNXGMJ-UHFFFAOYSA-N -1 1 438.559 5.077 3 0 IKAFMM COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[n-]c(=O)c2[C@H]1c1cccs1 ZINC000013133358 562985030 /nfs/dbraw/zinc/98/50/30/562985030.db2.gz IUGHHWAIEJEGEN-WLVMFVESSA-N -1 1 425.535 5.190 1 0 IKAFMM C[S@@](=O)c1cc(CSc2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)ccc1[O-] ZINC000013491683 562990558 /nfs/dbraw/zinc/99/05/58/562990558.db2.gz CDVVFTWMBBYLJY-PMERELPUSA-N -1 1 439.537 5.013 1 0 IKAFMM Cc1[nH]nc2c1cc([N-]S(=O)(=O)c1cccc(-c3cccc(C)c3)c1)cc2NCC(C)C ZINC000013531418 562992217 /nfs/dbraw/zinc/99/22/17/562992217.db2.gz MPXLSSDXOMOHKZ-UHFFFAOYSA-N -1 1 448.592 5.715 1 0 IKAFMM O=S(=O)([N-]c1cc2c(Cl)n[nH]c2c(NCc2ccccc2)c1)c1ccc(Cl)cc1 ZINC000013531376 562992222 /nfs/dbraw/zinc/99/22/22/562992222.db2.gz HTLWIBKOKWDJNH-UHFFFAOYSA-N -1 1 447.347 5.283 1 0 IKAFMM Clc1ccc(-c2ccc(-c3cc(-c4nnn[n-]4)nn3-c3cccnc3)cc2)c(Cl)c1 ZINC000013534783 562992313 /nfs/dbraw/zinc/99/23/13/562992313.db2.gz AGCYDGMQUWTLDB-UHFFFAOYSA-N -1 1 434.290 5.088 1 0 IKAFMM Clc1ccc(-c2ccc(-c3cc(-c4nn[n-]n4)nn3-c3cccnc3)cc2)c(Cl)c1 ZINC000013534783 562992315 /nfs/dbraw/zinc/99/23/15/562992315.db2.gz AGCYDGMQUWTLDB-UHFFFAOYSA-N -1 1 434.290 5.088 1 0 IKAFMM CC[C@H](C(=O)NC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@](=O)([O-])O ZINC000013587945 562995909 /nfs/dbraw/zinc/99/59/09/562995909.db2.gz RSBDIBAMWNTGCI-VRWWAXLVSA-N -1 1 439.577 6.205 1 0 IKAFMM CN(C)c1ccc(C(=O)Nc2ccc(=O)c3c([O-])cc(-c4ccccc4Cl)oc2-3)cc1 ZINC000013661016 562999683 /nfs/dbraw/zinc/99/96/83/562999683.db2.gz HAVQPBDKFKRNML-UHFFFAOYSA-N -1 1 434.879 5.137 3 0 IKAFMM CN(C)c1ccc(C(=O)Nc2ccc([O-])c3c(=O)cc(-c4ccccc4Cl)oc23)cc1 ZINC000013661016 562999684 /nfs/dbraw/zinc/99/96/84/562999684.db2.gz HAVQPBDKFKRNML-UHFFFAOYSA-N -1 1 434.879 5.137 3 0 IKAFMM CC(C)(C)c1nc(CCC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2cccc(C(=O)[O-])c2)[nH]1 ZINC000013674733 563000353 /nfs/dbraw/zinc/00/03/53/563000353.db2.gz HKBYMWFROSMGAG-UHFFFAOYSA-N -1 1 449.595 5.807 1 0 IKAFMM CC(C)c1cccc(C(C)C)c1OC(=O)[N-]C(=O)Sc1c(C(C)C)cccc1C(C)C ZINC000013738030 563002822 /nfs/dbraw/zinc/00/28/22/563002822.db2.gz QMSFPROXLUXLJW-UHFFFAOYSA-N -1 1 441.637 8.181 1 0 IKAFMM CC(C)c1cccc(C(C)C)c1OC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000013738018 563002826 /nfs/dbraw/zinc/00/28/26/563002826.db2.gz XNPOKGVGNAINFM-UHFFFAOYSA-N -1 1 425.569 7.468 1 0 IKAFMM COc1c(Cl)c(C)c(C=O)c([O-])c1C/C=C(\C)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1 ZINC000013835902 563012309 /nfs/dbraw/zinc/01/23/09/563012309.db2.gz HOEXWSYPWQXJFN-XPDHNEBTSA-N -1 1 434.960 5.527 1 0 IKAFMM COc1ccc([C@@H]2CC(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c([O-])cc3O2)cc1O ZINC000015122025 563017603 /nfs/dbraw/zinc/01/76/03/563017603.db2.gz FVUVHWPNLPHERN-SICWBLJQSA-N -1 1 438.520 5.754 1 0 IKAFMM COc1cc(O)c([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1C/C=C(\C)CCC=C(C)C ZINC000015253913 563017745 /nfs/dbraw/zinc/01/77/45/563017745.db2.gz CZVSHXUUSIQWSO-CECMFTGFSA-N -1 1 438.520 5.754 1 0 IKAFMM CCCc1c(O)c(C(C)=O)ccc1COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026269414 563030367 /nfs/dbraw/zinc/03/03/67/563030367.db2.gz KZFUZNAVDUQPHI-ODLFYWEKSA-N -1 1 427.547 5.455 1 0 IKAFMM CCCc1c(OCc2ccc(C=C3SC(=S)[N-]C3=O)cc2)ccc(C(C)=O)c1OC ZINC000026272763 563030440 /nfs/dbraw/zinc/03/04/40/563030440.db2.gz RLDHABCWAOLRBS-NDENLUEZSA-N -1 1 441.574 5.758 1 0 IKAFMM CCCc1c(O)c(C(C)=O)ccc1OCc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026275205 563030572 /nfs/dbraw/zinc/03/05/72/563030572.db2.gz VADIXBSNCPAXIY-ODLFYWEKSA-N -1 1 427.547 5.455 1 0 IKAFMM CCC[C@@]1(CCc2ccccc2)C=c2oc(=O)c([C@H](CC)c3ccccc3)c([O-])c2=CC1 ZINC000027436284 563042366 /nfs/dbraw/zinc/04/23/66/563042366.db2.gz CJXXEMIEEYSUCT-BTYSJIOQSA-N -1 1 428.572 5.271 1 0 IKAFMM COc1ccc2c(c1)c(C=C1SC(=S)[N-]C1=O)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000027767533 563047085 /nfs/dbraw/zinc/04/70/85/563047085.db2.gz NONZXVKOKYALDR-VCHYOVAHSA-N -1 1 442.949 5.629 1 0 IKAFMM CC[C@@H](C)c1ncc([C@@H](O)C(C)C)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569295 563058829 /nfs/dbraw/zinc/05/88/29/563058829.db2.gz KIYFWZZYGGXOPQ-WBMJQRKESA-N -1 1 438.412 5.387 1 0 IKAFMM Cc1ccc([C@@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1 ZINC000028569742 563058882 /nfs/dbraw/zinc/05/88/82/563058882.db2.gz BWTGSGUCWZRNSU-HXUWFJFHSA-N -1 1 435.593 5.181 1 0 IKAFMM Cc1[nH]c2ccccc2c1C[C@@H](C)[N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000028820770 563065198 /nfs/dbraw/zinc/06/51/98/563065198.db2.gz KLRIXSJSSBRQBS-SNVBAGLBSA-N -1 1 431.772 5.346 1 0 IKAFMM C[C@H](Cc1cn(C)c2ccccc12)[N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000028820764 563065225 /nfs/dbraw/zinc/06/52/25/563065225.db2.gz VHXBLNZGDORDLV-LLVKDONJSA-N -1 1 431.772 5.048 1 0 IKAFMM COc1ccc(/C=C/CSc2nc([C@@H](C)c3c(F)cccc3F)c(C)c(=O)[n-]2)cc1 ZINC000028862969 563067010 /nfs/dbraw/zinc/06/70/10/563067010.db2.gz RPUXUCACLDJRBP-GJBLVYBDSA-N -1 1 428.504 5.322 1 0 IKAFMM CC(C)CC(=O)c1c([O-])c2c(c(C(=O)CC(C)C)c1O)O[C@]1(C)[C@@H]3C[C@H](C[C@@H]1C2)C3(C)C ZINC000029064008 563073886 /nfs/dbraw/zinc/07/38/86/563073886.db2.gz LLBTYKFBTMHFLF-DBSBGELUSA-N -1 1 442.596 5.931 1 0 IKAFMM CC1=C(C[C@@H](CC(=O)c2ccccc2)C(C(=O)[O-])C(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 ZINC000029571992 563083037 /nfs/dbraw/zinc/08/30/37/563083037.db2.gz ZYOKZHUAKFOOGA-FBIATWESSA-N -1 1 440.580 5.994 1 0 IKAFMM Cc1cc(=O)c(-c2nnc([N-]c3cccc(C(F)(F)F)c3)o2)nn1-c1ccccc1Cl ZINC000038250116 563097266 /nfs/dbraw/zinc/09/72/66/563097266.db2.gz TVCZLJCLFGPSFK-UHFFFAOYSA-N -1 1 447.804 5.007 1 0 IKAFMM C[C@@H](Nc1cc(-c2nc(SCC(=O)[O-])[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1 ZINC000042891251 563116122 /nfs/dbraw/zinc/11/61/22/563116122.db2.gz KVOQSCQRKSCYNW-OAHLLOKOSA-N -1 1 448.523 5.628 1 0 IKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)c2cnccc2n3C(=O)OC(C)(C)C)cc1 ZINC000064559324 563155962 /nfs/dbraw/zinc/15/59/62/563155962.db2.gz NYSLZWFXKUPUMN-UHFFFAOYSA-N -1 1 437.521 5.082 1 0 IKAFMM CC(C)CC(=O)c1c([O-])c2c(c(C(=O)CC(C)C)c1O)O[C@]1(CC2)[C@@H]2CC[C@@H](C2)C1(C)C ZINC000072110365 563163316 /nfs/dbraw/zinc/16/33/16/563163316.db2.gz QTNQHDPCTDYNED-ANAQZDLVSA-N -1 1 442.596 6.075 1 0 IKAFMM Cc1ccc(-n2cc(C(=O)[O-])c(=O)c3c(O)c(Cc4cccc(Cl)c4F)ccc32)cc1 ZINC000072114154 563163640 /nfs/dbraw/zinc/16/36/40/563163640.db2.gz NGXDRRYBXQPKGV-UHFFFAOYSA-N -1 1 437.854 5.086 1 0 IKAFMM CCc1c(=O)[n-]c(SCc2ccc(Cl)cc2)nc1CN1CCCc2ccccc21 ZINC000072176773 563165782 /nfs/dbraw/zinc/16/57/82/563165782.db2.gz UHXPQNFXJRTUPT-UHFFFAOYSA-N -1 1 425.985 5.231 1 0 IKAFMM O=c1c(OCc2cccc(Cl)c2)ccc2oc(OCc3cccc(Cl)c3)cc([O-])c1-2 ZINC000073161915 563169469 /nfs/dbraw/zinc/16/94/69/563169469.db2.gz XBQJDLNWZMUIHZ-UHFFFAOYSA-N -1 1 443.282 5.963 1 0 IKAFMM O=c1cc(OCc2cccc(Cl)c2)oc2ccc(OCc3cccc(Cl)c3)c([O-])c12 ZINC000073161915 563169471 /nfs/dbraw/zinc/16/94/71/563169471.db2.gz XBQJDLNWZMUIHZ-UHFFFAOYSA-N -1 1 443.282 5.963 1 0 IKAFMM Cc1cc(-c2nc(-c3csc(CN4CC(C(=O)[O-])C4)c3)no2)ccc1Oc1ccccc1 ZINC000073278289 563171745 /nfs/dbraw/zinc/17/17/45/563171745.db2.gz UICOPSLHFMXOQP-UHFFFAOYSA-N -1 1 447.516 5.082 1 0 IKAFMM CC[C@H](C)C(=O)c1c2oc3c(c2c([O-])c(C)c1O)c(O)c(C)c(O)c3C(=O)[C@@H](C)CC ZINC000095561140 563182311 /nfs/dbraw/zinc/18/23/11/563182311.db2.gz LAZMJJGHUCVICZ-UWVGGRQHSA-N -1 1 428.481 5.483 1 0 IKAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)c(Cl)c1)O[C@H](CCc1ccccc1)C2 ZINC000095567255 563183768 /nfs/dbraw/zinc/18/37/68/563183768.db2.gz AUMXPKIZKRMKRC-AUUYWEPGSA-N -1 1 433.360 5.403 3 0 IKAFMM Nc1nc(=S)[n-]c2c1[C@H](c1c3ccccc3[nH]c1-c1ccccc1)C=C(c1ccccc1)O2 ZINC000095605833 563194159 /nfs/dbraw/zinc/19/41/59/563194159.db2.gz WSIMIJIBUYBZOD-IBGZPJMESA-N -1 1 448.551 6.435 1 0 IKAFMM O=c1nc(CN2CCCC2)[n-]c2cc(-c3cn(Cc4ccccc4)c4ccccc34)sc21 ZINC000096909359 563197737 /nfs/dbraw/zinc/19/77/37/563197737.db2.gz QRZVZSZDDVMKSK-UHFFFAOYSA-N -1 1 440.572 5.663 1 0 IKAFMM Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@H]3c4n[n-]c(=S)n4C=N[C@@H]32)cc1 ZINC000098082901 563200732 /nfs/dbraw/zinc/20/07/32/563200732.db2.gz OJXFVBXACVEKKL-ISKFKSNPSA-N -1 1 435.556 5.638 1 0 IKAFMM O=c1oc2c(c([O-])c1[C@H](c1ccccc1)C1CC1)CCCCCC[C@H]2C[C@@H]1CCCCO1 ZINC000100712834 581098904 /nfs/dbraw/zinc/09/89/04/581098904.db2.gz XXSASKYQBJOXAE-WPFOTENUSA-N -1 1 436.592 6.437 1 0 IKAFMM O=c1oc2c(c([O-])c1[C@H](c1ccccc1)C1CC1)CCCCCC[C@@H]2C[C@@H]1CCCCO1 ZINC000100712841 581098989 /nfs/dbraw/zinc/09/89/89/581098989.db2.gz XXSASKYQBJOXAE-AOHZBQACSA-N -1 1 436.592 6.437 1 0 IKAFMM COc1cc(-c2coc3c(CC=C(C)C)c4c(c(=O)c-3c2[O-])C=CC(C)(C)O4)ccc1O ZINC000013374413 560215425 /nfs/dbraw/zinc/21/54/25/560215425.db2.gz QGXIIQMVACEMFG-UHFFFAOYSA-N -1 1 434.488 5.573 1 0 biogenic,in-vitro IKAFMM COc1cc2oc3c(c(=O)c2c([O-])c1C=CC(C)C)CCC(C)(C)Oc1cc(O)ccc1-3 ZINC000001566145 562923020 /nfs/dbraw/zinc/92/30/20/562923020.db2.gz BYSBNEYAFYNBMQ-SOFGYWHQSA-N -1 1 436.504 5.653 1 0 IKAFMM COc1cc2oc3c(c([O-])c-2c(=O)c1C=CC(C)C)CCC(C)(C)Oc1cc(O)ccc1-3 ZINC000001566145 562923021 /nfs/dbraw/zinc/92/30/21/562923021.db2.gz BYSBNEYAFYNBMQ-SOFGYWHQSA-N -1 1 436.504 5.653 1 0 IKAFMM CCCCCN(CCCCC)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000003777773 562937706 /nfs/dbraw/zinc/93/77/06/562937706.db2.gz VKBQXKHRYJOEJF-UHFFFAOYSA-N -1 1 439.666 5.982 1 0 IKAFMM C[S@](=O)c1cc(CSc2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)ccc1[O-] ZINC000013491684 562990498 /nfs/dbraw/zinc/99/04/98/562990498.db2.gz CDVVFTWMBBYLJY-SSEXGKCCSA-N -1 1 439.537 5.013 1 0 IKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CNC(=O)[C@H](C)[P@](=O)([O-])O ZINC000013587942 562995906 /nfs/dbraw/zinc/99/59/06/562995906.db2.gz PIHDHMFGLZPELL-YXJPSSCMSA-N -1 1 425.550 5.815 1 0 IKAFMM CC(C)(C)c1ccc(C(=O)Nc2ccc(=O)c3c([O-])cc(-c4ccccc4Cl)oc2-3)cc1 ZINC000013661156 562999696 /nfs/dbraw/zinc/99/96/96/562999696.db2.gz OPOJFVMIIKXLND-UHFFFAOYSA-N -1 1 447.918 6.369 3 0 IKAFMM CC(C)(C)c1ccc(C(=O)Nc2ccc([O-])c3c(=O)cc(-c4ccccc4Cl)oc23)cc1 ZINC000013661156 562999697 /nfs/dbraw/zinc/99/96/97/562999697.db2.gz OPOJFVMIIKXLND-UHFFFAOYSA-N -1 1 447.918 6.369 3 0 IKAFMM CC(C)c1nc(CCC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2cccc(C(=O)[O-])c2)[nH]1 ZINC000013674731 563000340 /nfs/dbraw/zinc/00/03/40/563000340.db2.gz QOJWXDYKUJUWOW-UHFFFAOYSA-N -1 1 435.568 5.633 1 0 IKAFMM COc1cccc2c1-c1ccc([N-]S(=O)(=O)c3ccccc3)cc1[C@@H](c1ccccc1)O2 ZINC000026179682 563029600 /nfs/dbraw/zinc/02/96/00/563029600.db2.gz LBPUUYGNAXELAJ-AREMUKBSSA-N -1 1 443.524 5.645 1 0 IKAFMM CCCc1c(O)c(C(=O)CC)ccc1COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026281681 563030742 /nfs/dbraw/zinc/03/07/42/563030742.db2.gz XQQMHJHLASHLPT-NDENLUEZSA-N -1 1 441.574 5.846 1 0 IKAFMM CCc1c(Cc2cccc3ccccc32)nc(SCC(=O)c2ccc(C)cc2)[n-]c1=O ZINC000026851991 563037824 /nfs/dbraw/zinc/03/78/24/563037824.db2.gz DIYGRRIDXGQXBP-UHFFFAOYSA-N -1 1 428.557 5.360 1 0 IKAFMM Cc1c(Cc2cccc3ccccc32)nc(SCC(=O)c2ccc(Cl)cc2)[n-]c1=O ZINC000026851611 563037849 /nfs/dbraw/zinc/03/78/49/563037849.db2.gz CFFFHVMLJMFGFZ-UHFFFAOYSA-N -1 1 434.948 5.451 1 0 IKAFMM Cc1cc(C)c(Cc2cnc(SCCCCCCCCc3ccccc3)[n-]c2=O)cn1 ZINC000027312258 563041410 /nfs/dbraw/zinc/04/14/10/563041410.db2.gz XYDRPXPZSHKCFL-UHFFFAOYSA-N -1 1 435.637 6.048 1 0 IKAFMM CCCCCCC(=O)SC[C@H](CO[P@](=O)([O-])OC)SC(=O)CCCCCC ZINC000027415779 563041980 /nfs/dbraw/zinc/04/19/80/563041980.db2.gz BCKTWAFKKLBAKX-INIZCTEOSA-N -1 1 442.580 5.579 1 0 IKAFMM CCCCC1=NC(C)=C(C(=O)OCC)[C@H](C)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027527059 563043371 /nfs/dbraw/zinc/04/33/71/563043371.db2.gz XVEBEOQWNQXWIV-IBGZPJMESA-N -1 1 448.563 5.682 1 0 IKAFMM CC[C@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000028820726 563065282 /nfs/dbraw/zinc/06/52/82/563065282.db2.gz ZRSYVTWEOKQGPM-CYBMUJFWSA-N -1 1 431.772 5.428 1 0 IKAFMM CC[C@H](C)c1ncc([C@@H](O)C(C)C)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569296 563058800 /nfs/dbraw/zinc/05/88/00/563058800.db2.gz KIYFWZZYGGXOPQ-LRDDRELGSA-N -1 1 438.412 5.387 1 0 IKAFMM Cc1ccc([C@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1 ZINC000028569743 563059039 /nfs/dbraw/zinc/05/90/39/563059039.db2.gz BWTGSGUCWZRNSU-FQEVSTJZSA-N -1 1 435.593 5.181 1 0 IKAFMM O=C([O-])C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cccc(F)c1 ZINC000028570414 563059067 /nfs/dbraw/zinc/05/90/67/563059067.db2.gz UVNKAYDKTALKMK-SFHVURJKSA-N -1 1 439.556 5.012 1 0 IKAFMM Cc1ccc(-c2ccc(-c3nc4cc(C=C5SC(=S)[N-]C5=O)ccc4[nH]3)s2)cc1C ZINC000028571953 563059464 /nfs/dbraw/zinc/05/94/64/563059464.db2.gz YDDWSGWOIMOMTN-JAIQZWGSSA-N -1 1 447.610 6.904 1 0 IKAFMM Cc1ccc(-c2ccc(-c3nc4ccc(C=C5SC(=S)[N-]C5=O)cc4[nH]3)s2)cc1C ZINC000028571953 563059466 /nfs/dbraw/zinc/05/94/66/563059466.db2.gz YDDWSGWOIMOMTN-JAIQZWGSSA-N -1 1 447.610 6.904 1 0 IKAFMM O=C([O-])C[C@H](c1ccccc1)n1ccc2c1cccc2CCc1ccc2c(n1)NCCC2 ZINC000028707412 563062105 /nfs/dbraw/zinc/06/21/05/563062105.db2.gz NIGWPUUZRHIDKJ-RUZDIDTESA-N -1 1 425.532 5.244 1 0 IKAFMM COc1ccc2[nH]cc(C[C@H](C)[N-]S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)c2c1 ZINC000028820813 563065363 /nfs/dbraw/zinc/06/53/63/563065363.db2.gz KTXMAJWIFJSDGJ-JTQLQIEISA-N -1 1 447.771 5.046 1 0 IKAFMM COc1ccc(CSc2nc([C@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862817 563066907 /nfs/dbraw/zinc/06/69/07/563066907.db2.gz XLLBUUAQBPMENQ-GFCCVEGCSA-N -1 1 435.376 5.838 1 0 IKAFMM COc1ccc(/C=C/Sc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862932 563067006 /nfs/dbraw/zinc/06/70/06/563067006.db2.gz LLUCROQVLXRTKV-ZHACJKMWSA-N -1 1 433.360 5.748 1 0 IKAFMM COc1ccc(/C=C/Sc2nc([C@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862936 563067014 /nfs/dbraw/zinc/06/70/14/563067014.db2.gz QOCLMWVUQITJAT-XZHRJIJLSA-N -1 1 447.387 6.309 1 0 IKAFMM CC(C)CC(=O)c1c([O-])c2c(c(C(=O)CC(C)C)c1O)O[C@@]1(CC2)[C@H]2CC[C@H](C2)C1(C)C ZINC000029063709 563073740 /nfs/dbraw/zinc/07/37/40/563073740.db2.gz QTNQHDPCTDYNED-HGRMPGJJSA-N -1 1 442.596 6.075 1 0 IKAFMM CC(C)CC(=O)c1c([O-])c2c(c(C(=O)CC(C)C)c1O)O[C@]1(CC2)CC[C@@H]2C[C@H]1C2(C)C ZINC000029063845 563073791 /nfs/dbraw/zinc/07/37/91/563073791.db2.gz VWAJWZADDWGIBB-VVUMAWNLSA-N -1 1 442.596 6.075 1 0 IKAFMM CC(Cl)(Cl)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029242005 563077127 /nfs/dbraw/zinc/07/71/27/563077127.db2.gz HXSCTUSCWIVXEH-UHFFFAOYSA-N -1 1 436.242 5.318 1 0 IKAFMM Cc1cc(C)n(Cc2ccc(C(F)(F)F)cc2[N-]S(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000034851314 563088227 /nfs/dbraw/zinc/08/82/27/563088227.db2.gz HMHYOXVYXVHCTN-UHFFFAOYSA-N -1 1 443.878 5.021 1 0 IKAFMM COc1ccc(CSc2nc(Cc3cccc4ccccc43)c(C(C)C)c(=O)[n-]2)cc1 ZINC000040394865 563100554 /nfs/dbraw/zinc/10/05/54/563100554.db2.gz BDCAVWOXRCTMMN-UHFFFAOYSA-N -1 1 430.573 5.938 1 0 IKAFMM CCSC(=S)SCC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000040420746 563102112 /nfs/dbraw/zinc/10/21/12/563102112.db2.gz VFHTZGWIQOHPNI-UHFFFAOYSA-N -1 1 446.040 5.095 1 0 IKAFMM CCCn1c(=S)[n-]nc1Cc1csc2nc(-c3ccc(Br)cc3)cn12 ZINC000045290057 563128719 /nfs/dbraw/zinc/12/87/19/563128719.db2.gz UKTUGCRZRXCMEC-UHFFFAOYSA-N -1 1 434.388 5.080 1 0 IKAFMM CCCCn1c(=S)[n-]nc1Cc1csc2nc(-c3ccc(Br)cc3)cn12 ZINC000045315174 563129786 /nfs/dbraw/zinc/12/97/86/563129786.db2.gz XIEKRCJKKQSNRA-UHFFFAOYSA-N -1 1 448.415 5.470 1 0 IKAFMM O=C([O-])c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000053243539 563141468 /nfs/dbraw/zinc/14/14/68/563141468.db2.gz UJVMKYVBFDLEFW-UHFFFAOYSA-N -1 1 438.288 5.285 1 0 IKAFMM O=C([O-])c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000053296587 563141914 /nfs/dbraw/zinc/14/19/14/563141914.db2.gz YISILPLXQXBHSP-UHFFFAOYSA-N -1 1 438.288 5.285 1 0 IKAFMM O=C([O-])c1ccccc1Oc1c(Cl)cccc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000053297003 563141935 /nfs/dbraw/zinc/14/19/35/563141935.db2.gz SIQSPIJXICYYSX-UHFFFAOYSA-N -1 1 438.288 5.285 1 0 IKAFMM Cc1cccc(Cc2ccc3sc(-c4ccc(CN5CC(C(=O)[O-])C5)cc4F)nc3c2)c1 ZINC000066098221 563158000 /nfs/dbraw/zinc/15/80/00/563158000.db2.gz TWSQVUDENPEVHA-UHFFFAOYSA-N -1 1 446.547 5.518 1 0 IKAFMM CC(C)CC(=O)c1c([O-])c2c(c(C(=O)CC(C)C)c1O)O[C@@]1(CC2)CC[C@H]2C[C@@H]1C2(C)C ZINC000072109258 563163254 /nfs/dbraw/zinc/16/32/54/563163254.db2.gz VWAJWZADDWGIBB-PGXOYOEPSA-N -1 1 442.596 6.075 1 0 IKAFMM C[C@H](c1ccc2sc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3F)nc2c1)c1ccccn1 ZINC000073157131 563169153 /nfs/dbraw/zinc/16/91/53/563169153.db2.gz SSCWZGDBIUBKDW-OAHLLOKOSA-N -1 1 447.535 5.166 1 0 IKAFMM Cc1cccc(Oc2ccc(-c3nc(-c4csc(CN5CC(C(=O)[O-])C5)c4)no3)cc2)c1 ZINC000073278285 563171738 /nfs/dbraw/zinc/17/17/38/563171738.db2.gz GIHPQDVYSVBQIQ-UHFFFAOYSA-N -1 1 447.516 5.082 1 0 IKAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(Cl)c(Cl)c1)O[C@@H](CCc1ccccc1)C2 ZINC000095567254 563183738 /nfs/dbraw/zinc/18/37/38/563183738.db2.gz AUMXPKIZKRMKRC-LIRRHRJNSA-N -1 1 433.360 5.403 3 0 IKAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1cccc(C(F)(F)F)c1)O[C@H](CCc1ccccc1)C2 ZINC000095570963 563184421 /nfs/dbraw/zinc/18/44/21/563184421.db2.gz PDMWMDYCWZPWOB-APWZRJJASA-N -1 1 432.467 5.115 3 0 IKAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1cccc(C(F)(F)F)c1)O[C@H](CCc1ccccc1)C2 ZINC000095570965 563184438 /nfs/dbraw/zinc/18/44/38/563184438.db2.gz PDMWMDYCWZPWOB-VQIMIIECSA-N -1 1 432.467 5.115 3 0 IKAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1cccc(C(F)(F)F)c1)O[C@@H](CCc1ccccc1)C2 ZINC000095570966 563184444 /nfs/dbraw/zinc/18/44/44/563184444.db2.gz PDMWMDYCWZPWOB-QFBILLFUSA-N -1 1 432.467 5.115 3 0 IKAFMM COc1ccc(C2=NN(C(=O)c3cc(Cl)ccc3[O-])[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000095577318 563186213 /nfs/dbraw/zinc/18/62/13/563186213.db2.gz WXACIDRVAAKEJD-OAQYLSRUSA-N -1 1 441.314 5.699 1 0 IKAFMM CC(C)=CCc1c(O)c(C(=O)c2ccccc2)c([O-])c2c1OC(=O)C[C@H]2c1ccccc1 ZINC000014883275 291396934 /nfs/dbraw/zinc/39/69/34/291396934.db2.gz UWODZFLDNNEEOB-FQEVSTJZSA-N -1 1 428.484 5.279 1 0 biogenic,in-vitro IKAFMM CC(C)=CCc1c([O-])c(C(=O)c2ccccc2)c(O)c2c1OC(=O)C[C@H]2c1ccccc1 ZINC000014883275 291396935 /nfs/dbraw/zinc/39/69/35/291396935.db2.gz UWODZFLDNNEEOB-FQEVSTJZSA-N -1 1 428.484 5.279 1 0 biogenic,in-vitro IKAFMM COc1ccc(-c2oc3c4c(cc(=O)c-3c([O-])c2[C@@H](O)C=C(C)C)OC(C)(C)C=C4)cc1 ZINC000095909672 560059481 /nfs/dbraw/zinc/05/94/81/560059481.db2.gz AEULKVUZCRFRBV-SFHVURJKSA-N -1 1 434.488 5.358 1 0 biogenic,in-vitro IKAFMM COc1c(O)cc(CCC(=O)c2c(O)cc([O-])c(CC=C(C)C)c2O)cc1CC=C(C)C ZINC000014641675 560223492 /nfs/dbraw/zinc/22/34/92/560223492.db2.gz BIIFTUNBVKLFER-UHFFFAOYSA-N -1 1 440.536 5.351 1 0 biogenic,in-vitro IKAFMM O=C(Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccccc1Cl ZINC000008680126 562961415 /nfs/dbraw/zinc/96/14/15/562961415.db2.gz KQSKZCVAGGGWGX-UHFFFAOYSA-N -1 1 426.255 5.725 3 0 aggregator IKAFMM COc1c(CC=C(C)C)cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)c(CC=C(C)C)c1O ZINC000013132755 562985032 /nfs/dbraw/zinc/98/50/32/562985032.db2.gz RYBGOKVPJPOMQW-QFIPXVFZSA-N -1 1 438.520 5.536 3 0 IKAFMM Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(C(C)C)cc2)[n-]c1=O ZINC000013677554 563000626 /nfs/dbraw/zinc/00/06/26/563000626.db2.gz WHEXFFVRGMVPLX-UHFFFAOYSA-N -1 1 433.404 6.392 1 0 IKAFMM CCCCN(C(=O)CCc1ccccc1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682511 563000976 /nfs/dbraw/zinc/00/09/76/563000976.db2.gz TZTITTQFQXZCLV-UHFFFAOYSA-N -1 1 447.419 5.765 1 0 IKAFMM CCCCCCc1cc2cc(-c3nc(-c4ccc(OC)cc4)cs3)c(=O)oc2cc1[O-] ZINC000025869233 563027573 /nfs/dbraw/zinc/02/75/73/563027573.db2.gz ITTJIOXAJWFXBA-UHFFFAOYSA-N -1 1 435.545 6.421 1 0 IKAFMM [O-]c1c(Br)cc(Br)cc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000026174921 563029469 /nfs/dbraw/zinc/02/94/69/563029469.db2.gz WPCGNEFBQSMNHC-UHFFFAOYSA-N -1 1 436.025 5.479 1 0 IKAFMM COc1cccc2c1-c1ccc([N-]S(=O)(=O)c3ccccc3)cc1[C@H](c1ccccc1)O2 ZINC000026179677 563029684 /nfs/dbraw/zinc/02/96/84/563029684.db2.gz LBPUUYGNAXELAJ-SANMLTNESA-N -1 1 443.524 5.645 1 0 IKAFMM Cc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1 ZINC000027560235 563044178 /nfs/dbraw/zinc/04/41/78/563044178.db2.gz ZVSPAAWCNRGCEV-UHFFFAOYSA-N -1 1 442.500 5.097 1 0 IKAFMM CCC[C@@H](O)c1cnc([C@@H](C)CC)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569220 563058727 /nfs/dbraw/zinc/05/87/27/563058727.db2.gz YPDHBJDSZAAURZ-BLLLJJGKSA-N -1 1 438.412 5.532 1 0 IKAFMM Cn1nc(C(F)(F)F)c(C=C2SC(=S)[N-]C2=O)c1Sc1ccc(Cl)cc1 ZINC000028822812 563065777 /nfs/dbraw/zinc/06/57/77/563065777.db2.gz NLTQTZDFGXEACB-POHAHGRESA-N -1 1 435.905 5.573 1 0 IKAFMM CCc1c(=O)[n-]c(SC/C=C/c2ccc(OC)cc2)nc1[C@H](C)c1c(F)cccc1F ZINC000028862983 563067029 /nfs/dbraw/zinc/06/70/29/563067029.db2.gz OECNIUHFFLGGCJ-LQYUOIDQSA-N -1 1 442.531 5.576 1 0 IKAFMM Nc1cccc2cccc(NC(=O)CCCCSc3nc(-c4ccccc4)cc(=O)[n-]3)c12 ZINC000029053288 563073192 /nfs/dbraw/zinc/07/31/92/563073192.db2.gz ORIFBXSAZCXOJZ-UHFFFAOYSA-N -1 1 444.560 5.073 1 0 IKAFMM O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Br)ccc1[O-] ZINC000033964928 563085082 /nfs/dbraw/zinc/08/50/82/563085082.db2.gz RHNWUOJJYHDFQF-UHFFFAOYSA-N -1 1 428.126 5.445 1 0 IKAFMM O=c1cc(OCCCCn2cnc3ccccc32)cc2occ(-c3ccc(O)cc3)c([O-])c1-2 ZINC000040425198 563103039 /nfs/dbraw/zinc/10/30/39/563103039.db2.gz LFHNDTNONBAILE-UHFFFAOYSA-N -1 1 442.471 5.080 1 0 IKAFMM O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)[n-]1)C(F)(F)C(F)F ZINC000040505139 563104304 /nfs/dbraw/zinc/10/43/04/563104304.db2.gz ROHMXEIGYYMPRM-UHFFFAOYSA-N -1 1 436.789 5.168 1 0 IKAFMM COc1ccc([C@H]2C[C@@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[n-]2)cc1 ZINC000040862342 563108258 /nfs/dbraw/zinc/10/82/58/563108258.db2.gz HXYXHOWEKCGYDL-MZMPZRCHSA-N -1 1 442.531 5.413 1 0 IKAFMM CC(C)c1c(=O)[n-]c(SCC(=O)c2ccccc2)nc1Cc1c(F)cccc1Cl ZINC000040894817 563110345 /nfs/dbraw/zinc/11/03/45/563110345.db2.gz QCSPVJXQGJUTIE-UHFFFAOYSA-N -1 1 430.932 5.252 1 0 IKAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccccc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 ZINC000040975278 563115227 /nfs/dbraw/zinc/11/52/27/563115227.db2.gz NFJNEAWIKVVIPO-IBGZPJMESA-N -1 1 449.539 5.522 1 0 IKAFMM COc1ccc(Nc2nc3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1 ZINC000043120805 563118909 /nfs/dbraw/zinc/11/89/09/563118909.db2.gz SHPMBGWORDLKHI-UHFFFAOYSA-N -1 1 441.409 5.554 1 0 IKAFMM O=C([O-])C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)cc4s3)c(F)c2)C1 ZINC000066066282 563157133 /nfs/dbraw/zinc/15/71/33/563157133.db2.gz YHUJYSUWHIWQKN-UHFFFAOYSA-N -1 1 432.520 5.210 1 0 IKAFMM O=C([O-])C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ccc4s3)c(F)c2)C1 ZINC000066112865 563159099 /nfs/dbraw/zinc/15/90/99/563159099.db2.gz PVVUFYZWSRTSJA-UHFFFAOYSA-N -1 1 432.520 5.210 1 0 IKAFMM CCc1cccc(CC)c1NC(=O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000066123757 563159335 /nfs/dbraw/zinc/15/93/35/563159335.db2.gz YSHNCAVAPZTKEY-PDGQHHTCSA-N -1 1 426.563 5.158 1 0 IKAFMM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccccc3)cc2OCc2ccc(F)cc2)S1 ZINC000072109395 563163226 /nfs/dbraw/zinc/16/32/26/563163226.db2.gz YPPZQANRGKMBPW-UUYOSTAYSA-N -1 1 435.476 5.308 1 0 IKAFMM CCc1cc(CN2CC(C(=O)[O-])C2)sc1-c1ncc(-c2ccc(OC(C)C)cc2)s1 ZINC000084635583 563174777 /nfs/dbraw/zinc/17/47/77/563174777.db2.gz ISWMRJKYFBBRCA-UHFFFAOYSA-N -1 1 442.606 5.405 1 0 IKAFMM CC=C[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1c1[n-]nc2c1c(=O)[nH]cc2-c1ccc(O)cc1 ZINC000095576259 563185903 /nfs/dbraw/zinc/18/59/03/563185903.db2.gz VPEVORHGMIUPOG-RFKCMYLBSA-N -1 1 429.564 5.912 1 0 IKAFMM COc1c(/C=C/C(C)(C)O)cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1CC=C(C)C ZINC000001660865 291405686 /nfs/dbraw/zinc/40/56/86/291405686.db2.gz BOBWTYODGOYWRC-UVIRAJKCSA-N -1 1 438.520 5.106 1 0 biogenic,in-vivo IKAFMM C[C@@H]1C([O-])=CC(=O)[C@@H]2[C@]3(C)CC[C@]4(C)[C@H]5CC(C)(C)CC[C@@]5(C)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000100076665 560053595 /nfs/dbraw/zinc/05/35/95/560053595.db2.gz CIYYAWPHDGBGKJ-PMYGRXGJSA-N -1 1 440.712 7.636 1 0 biogenic,in-vitro IKAFMM CCCCc1oc2ccccc2c1[C@H](O)c1ccc2c(ccc([O-])c2Br)c1 ZINC000001549131 562922852 /nfs/dbraw/zinc/92/28/52/562922852.db2.gz BCGNVCSLTURCPI-HSZRJFAPSA-N -1 1 425.322 6.478 1 0 IKAFMM COc1c(CC=C(C)C)cc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)c(CC=C(C)C)c1O ZINC000013132756 562984997 /nfs/dbraw/zinc/98/49/97/562984997.db2.gz RYBGOKVPJPOMQW-JOCHJYFZSA-N -1 1 438.520 5.536 3 0 IKAFMM CC(C)(C)CNc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)n[nH]c21 ZINC000013531361 562992018 /nfs/dbraw/zinc/99/20/18/562992018.db2.gz OOQBBAVUQUYUQX-UHFFFAOYSA-N -1 1 427.357 5.129 1 0 IKAFMM CCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1OCCCCCC ZINC000013584622 562994931 /nfs/dbraw/zinc/99/49/31/562994931.db2.gz WDTZUMGRHADNGT-UHFFFAOYSA-N -1 1 438.564 7.084 1 0 IKAFMM CC[C@@H](C(=O)NC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@](=O)([O-])O ZINC000013587944 562995896 /nfs/dbraw/zinc/99/58/96/562995896.db2.gz RSBDIBAMWNTGCI-HOLLHPMSSA-N -1 1 439.577 6.205 1 0 IKAFMM CC(C)(C)c1ccc(C(=O)Nc2ccc(=O)c3c([O-])cc(-c4cccc(Cl)c4)oc2-3)cc1 ZINC000013661142 562999688 /nfs/dbraw/zinc/99/96/88/562999688.db2.gz CPQKMQKBMFHBRX-UHFFFAOYSA-N -1 1 447.918 6.369 3 0 IKAFMM CC(C)(C)c1ccc(C(=O)Nc2ccc([O-])c3c(=O)cc(-c4cccc(Cl)c4)oc23)cc1 ZINC000013661142 562999689 /nfs/dbraw/zinc/99/96/89/562999689.db2.gz CPQKMQKBMFHBRX-UHFFFAOYSA-N -1 1 447.918 6.369 3 0 IKAFMM CCCc1nc(CCC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2cccc(C(=O)[O-])c2)[nH]1 ZINC000013674729 563000359 /nfs/dbraw/zinc/00/03/59/563000359.db2.gz CXIIAZUZMXKQBV-UHFFFAOYSA-N -1 1 435.568 5.462 1 0 IKAFMM COc1ccc(CCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000013677572 563000610 /nfs/dbraw/zinc/00/06/10/563000610.db2.gz ORELRFFGBJCJFE-UHFFFAOYSA-N -1 1 435.376 5.319 1 0 IKAFMM CC1(C)CCC(C)(C)c2cc([C@H]3CCCc4oc(C=C5SC(=O)[N-]C5=O)cc43)ccc21 ZINC000026163510 563029260 /nfs/dbraw/zinc/02/92/60/563029260.db2.gz KKABGOOTLHQIHG-FEMWLQECSA-N -1 1 435.589 6.421 1 0 IKAFMM Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000026576158 563033632 /nfs/dbraw/zinc/03/36/32/563033632.db2.gz CCEMUNLJLRJBSS-UNOMPAQXSA-N -1 1 440.908 5.249 1 0 IKAFMM CC(C)c1c(Cc2cccc3ccccc32)nc(SCC(=O)c2ccc(F)cc2)[n-]c1=O ZINC000026935608 563037831 /nfs/dbraw/zinc/03/78/31/563037831.db2.gz XRYZFDPCOQKKSS-UHFFFAOYSA-N -1 1 446.547 5.751 1 0 IKAFMM O=C1[N-]C(=O)[C@H](Cc2ccc3c(c2)CCC(Cc2ccccc2)(Cc2ccccc2)O3)S1 ZINC000026952290 563038143 /nfs/dbraw/zinc/03/81/43/563038143.db2.gz NZQYPFNJUFOALU-DEOSSOPVSA-N -1 1 443.568 5.130 1 0 IKAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)CCC(Cc2ccccc2)(Cc2ccccc2)O3)S1 ZINC000026952281 563038154 /nfs/dbraw/zinc/03/81/54/563038154.db2.gz NZQYPFNJUFOALU-XMMPIXPASA-N -1 1 443.568 5.130 1 0 IKAFMM O=c1[n-]c(SCCCCCCCCc2ccc(Cl)cc2)ncc1Cc1cccnc1 ZINC000027311592 563041365 /nfs/dbraw/zinc/04/13/65/563041365.db2.gz KTQONDHTICOQGE-UHFFFAOYSA-N -1 1 442.028 6.085 1 0 IKAFMM Cc1ccc(COC(=O)[N-]C(=O)c2cc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 ZINC000028125657 563051211 /nfs/dbraw/zinc/05/12/11/563051211.db2.gz LYWORXBHRXQZHC-UHFFFAOYSA-N -1 1 427.525 6.457 1 0 IKAFMM CC1CCC(OC(=O)[N-]C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cs2)CC1 ZINC000028331153 563052578 /nfs/dbraw/zinc/05/25/78/563052578.db2.gz FJPIVKCTLWDBJM-UHFFFAOYSA-N -1 1 427.444 5.759 1 0 IKAFMM CC(C)(C)c1ccc(-c2ccc(OCc3ccccc3)c(C=C3SC(=O)[N-]C3=O)c2)cc1 ZINC000028392390 563054510 /nfs/dbraw/zinc/05/45/10/563054510.db2.gz CNHYYYPSNHEVDG-JLPGSUDCSA-N -1 1 443.568 6.554 1 0 IKAFMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(NC(=O)C3CCCCC3)sc2c1 ZINC000028459458 563055016 /nfs/dbraw/zinc/05/50/16/563055016.db2.gz UDGCYCUPBCXPLW-UHFFFAOYSA-N -1 1 447.557 5.063 1 0 IKAFMM CCC[C@H](O)c1cnc([C@H](C)CC)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569223 563058679 /nfs/dbraw/zinc/05/86/79/563058679.db2.gz YPDHBJDSZAAURZ-WBMJQRKESA-N -1 1 438.412 5.532 1 0 IKAFMM Cc1ccc(-c2csc(-c3nc4cc(C=C5SC(=S)[N-]C5=O)ccc4[nH]3)c2)cc1C ZINC000028571822 563059387 /nfs/dbraw/zinc/05/93/87/563059387.db2.gz YNCBPGDLFXFYQN-UKWGHVSLSA-N -1 1 447.610 6.904 1 0 IKAFMM Cc1ccc(-c2csc(-c3nc4ccc(C=C5SC(=S)[N-]C5=O)cc4[nH]3)c2)cc1C ZINC000028571822 563059390 /nfs/dbraw/zinc/05/93/90/563059390.db2.gz YNCBPGDLFXFYQN-UKWGHVSLSA-N -1 1 447.610 6.904 1 0 IKAFMM O=C(Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)cc1 ZINC000028641846 563060380 /nfs/dbraw/zinc/06/03/80/563060380.db2.gz ZKFFLIQZUSVOLA-UHFFFAOYSA-N -1 1 426.255 5.725 1 0 IKAFMM O=C1[N-]C(=S)SC1=Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 ZINC000028703286 563061734 /nfs/dbraw/zinc/06/17/34/563061734.db2.gz XVYLEONEMYQIGD-LPYMAVHISA-N -1 1 433.554 6.174 1 0 IKAFMM O=C([O-])C[C@@H](c1ccccc1)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21 ZINC000028707388 563062080 /nfs/dbraw/zinc/06/20/80/563062080.db2.gz NEBGAKBOVCHODI-SANMLTNESA-N -1 1 439.559 5.634 1 0 IKAFMM COc1ccc(CCSc2nc([C@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862837 563066917 /nfs/dbraw/zinc/06/69/17/563066917.db2.gz LOXQNIAXBACKIR-CYBMUJFWSA-N -1 1 449.403 5.880 1 0 IKAFMM CC(=O)Oc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862799 563066941 /nfs/dbraw/zinc/06/69/41/563066941.db2.gz BFHCCGJNQWGELU-UHFFFAOYSA-N -1 1 449.359 5.194 1 0 IKAFMM COc1ccc(/C=C/CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[n-]2)cc1 ZINC000028862971 563067022 /nfs/dbraw/zinc/06/70/22/563067022.db2.gz RPUXUCACLDJRBP-VBROQKIQSA-N -1 1 428.504 5.322 1 0 IKAFMM CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)Nc1ccc([O-])c(Cl)c1 ZINC000028895863 563068699 /nfs/dbraw/zinc/06/86/99/563068699.db2.gz VZDPAYQFJHNFDN-HPWKXKAUSA-N -1 1 426.000 7.516 1 0 IKAFMM Cc1oc(-c2ccc(C)cc2)nc1CCC(=O)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000029551249 563081906 /nfs/dbraw/zinc/08/19/06/563081906.db2.gz SIUCDAMPOPHKST-BKUYFWCQSA-N -1 1 432.501 5.098 1 0 IKAFMM O=C(Nc1ccccc1F)c1cc2ccc([O-])cc2o/c1=N\c1cccc(C(F)(F)F)c1 ZINC000031905189 563083771 /nfs/dbraw/zinc/08/37/71/563083771.db2.gz QLOQZUDCKIKBNZ-SLMZUGIISA-N -1 1 442.368 5.781 1 0 IKAFMM c1nn2c(ncc(-c3ccc(OC4CCCCC4)cc3)c2C2CCCCC2)c1-c1nnn[n-]1 ZINC000034819966 563087959 /nfs/dbraw/zinc/08/79/59/563087959.db2.gz XPLHLTYDOWIYHV-UHFFFAOYSA-N -1 1 443.555 5.336 1 0 IKAFMM c1nn2c(ncc(-c3ccc(OC4CCCCC4)cc3)c2C2CCCCC2)c1-c1nn[n-]n1 ZINC000034819966 563087960 /nfs/dbraw/zinc/08/79/60/563087960.db2.gz XPLHLTYDOWIYHV-UHFFFAOYSA-N -1 1 443.555 5.336 1 0 IKAFMM O=C(c1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)cc1 ZINC000034874634 563088326 /nfs/dbraw/zinc/08/83/26/563088326.db2.gz OQISJILOOMGJEZ-UHFFFAOYSA-N -1 1 431.488 5.525 1 0 IKAFMM O=C(Nc1ccc2nc(-c3cc(Cl)cc(Cl)c3[O-])[nH]c2c1)c1ccccc1Cl ZINC000038147888 563096370 /nfs/dbraw/zinc/09/63/70/563096370.db2.gz CVOZHNOLAFROBK-UHFFFAOYSA-N -1 1 432.694 6.148 1 0 IKAFMM COc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[n-]c2-c2ccccc2Cl)cc1 ZINC000040639732 563105711 /nfs/dbraw/zinc/10/57/11/563105711.db2.gz KHMUVDSNKKBHLY-UHFFFAOYSA-N -1 1 448.825 5.037 1 0 IKAFMM CC(C)c1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccccc2)[n-]c1=O ZINC000040896592 563110478 /nfs/dbraw/zinc/11/04/78/563110478.db2.gz YKXRHFFWXMPWOR-UHFFFAOYSA-N -1 1 447.387 5.766 1 0 IKAFMM CCCCN(Cc1cccc(CCO)c1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000040952656 563114174 /nfs/dbraw/zinc/11/41/74/563114174.db2.gz YGEIBYBALYPULP-UHFFFAOYSA-N -1 1 449.435 5.340 1 0 IKAFMM O=S(=O)([N-]c1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040979192 563115464 /nfs/dbraw/zinc/11/54/64/563115464.db2.gz JGAOGTQFPHFFEP-UHFFFAOYSA-N -1 1 438.176 5.832 1 0 IKAFMM C[C@H](Cc1ccccc1)n1c(=O)c2c(ccnc2C(F)(F)F)nc1-c1cccc(F)c1[O-] ZINC000043060725 563117672 /nfs/dbraw/zinc/11/76/72/563117672.db2.gz YKNQKXABYUNGOK-CYBMUJFWSA-N -1 1 443.400 5.126 1 0 IKAFMM CCCCCCC(C)(C)c1cc([O-])c2c(c1)oc(=O)c1c2CN(Cc2ccccc2)CC1 ZINC000045202943 563125214 /nfs/dbraw/zinc/12/52/14/563125214.db2.gz YLMOVOKMDJDMOS-UHFFFAOYSA-N -1 1 433.592 6.305 1 0 IKAFMM C[C@H](c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3F)sc2n1 ZINC000066076919 563157553 /nfs/dbraw/zinc/15/75/53/563157553.db2.gz CXOPPLGMWBBMQK-OAHLLOKOSA-N -1 1 447.535 5.166 1 0 IKAFMM COc1ccc(-c2ccc([N-]S(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2OC)cc1 ZINC000082149410 563172953 /nfs/dbraw/zinc/17/29/53/563172953.db2.gz WWNCCLSCNCLJMF-UHFFFAOYSA-N -1 1 449.528 5.333 1 0 IKAFMM Cc1ccccc1Oc1ccc(-c2nc(-c3csc(CN4CC(C(=O)[O-])C4)c3)no2)cc1 ZINC000082149063 563172981 /nfs/dbraw/zinc/17/29/81/563172981.db2.gz WZSIVTSIPOTKIW-UHFFFAOYSA-N -1 1 447.516 5.082 1 0 IKAFMM COc1ccc2cc(S(=O)(=O)[N-]c3ccc(-c4ccc(OC)c(OC)c4)cc3)ccc2c1 ZINC000082157485 563173784 /nfs/dbraw/zinc/17/37/84/563173784.db2.gz ILYMLIIWPUWOSS-UHFFFAOYSA-N -1 1 449.528 5.333 1 0 IKAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1cccc(C(F)(F)F)c1)O[C@@H](CCc1ccccc1)C2 ZINC000095570964 563184416 /nfs/dbraw/zinc/18/44/16/563184416.db2.gz PDMWMDYCWZPWOB-LPHOPBHVSA-N -1 1 432.467 5.115 3 0 IKAFMM O=c1oc2c(c([O-])c1[C@H](c1ccccc1)C1CC1)CCCCCC[C@@H]2C[C@H]1CCCCO1 ZINC000195353228 581098957 /nfs/dbraw/zinc/09/89/57/581098957.db2.gz XXSASKYQBJOXAE-CQOQZXRMSA-N -1 1 436.592 6.437 1 0 IKAFMM COc1cc2occ(-c3ccc(O)c(CC=C(C)C)c3O)c([O-])c-2c(=O)c1CC=C(C)C ZINC000014727590 560099734 /nfs/dbraw/zinc/09/97/34/560099734.db2.gz UWUOGPWSIVRQNM-UHFFFAOYSA-N -1 1 436.504 5.603 1 0 endogenous,in-man IKAFMM Cc1c([O-])c2c(oc3c2c(O)c(C)c(O)c3C(=O)CC(C)C)c(C(=O)CC(C)C)c1O ZINC000003978776 562940330 /nfs/dbraw/zinc/94/03/30/562940330.db2.gz DEUFHKWBUJBCRS-UHFFFAOYSA-N -1 1 428.481 5.483 1 0 in-vitro IKAFMM O=c1cc(-c2ccc(F)cc2)nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)[n-]1 ZINC000008600167 562954988 /nfs/dbraw/zinc/95/49/88/562954988.db2.gz HZKCLXLAHJNVBN-UHFFFAOYSA-N -1 1 448.401 5.349 1 0 IKAFMM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1 ZINC000013493388 562990930 /nfs/dbraw/zinc/99/09/30/562990930.db2.gz IBFGWVALMOAFKU-LICLKQGHSA-N -1 1 449.576 5.019 1 0 IKAFMM CC(C)CCNc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)n[nH]c21 ZINC000013531367 562992040 /nfs/dbraw/zinc/99/20/40/562992040.db2.gz QMMQDBYLTNBXDE-UHFFFAOYSA-N -1 1 427.357 5.129 1 0 IKAFMM CC(C)=CCNc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)n[nH]c21 ZINC000013531373 562992160 /nfs/dbraw/zinc/99/21/60/562992160.db2.gz VXHQUMOJXJDXOX-UHFFFAOYSA-N -1 1 425.341 5.049 1 0 IKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CNC(=O)[C@@H](C)[P@](=O)([O-])O ZINC000013587943 562995923 /nfs/dbraw/zinc/99/59/23/562995923.db2.gz PIHDHMFGLZPELL-AUXRZACFSA-N -1 1 425.550 5.815 1 0 IKAFMM O=C(Nc1ccc([O-])c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1ccccc1Cl ZINC000013661248 562999709 /nfs/dbraw/zinc/99/97/09/562999709.db2.gz QKTMGIZLWUDFQZ-UHFFFAOYSA-N -1 1 426.255 5.725 3 0 IKAFMM Cc1ccccc1-c1nc(CCc2ccccc2)c(C(=O)Nc2cccc(C(=O)[O-])c2)[nH]1 ZINC000013674698 563000406 /nfs/dbraw/zinc/00/04/06/563000406.db2.gz DNCCKQBXYFVXBL-UHFFFAOYSA-N -1 1 425.488 5.121 1 0 IKAFMM CCOc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000013677552 563000655 /nfs/dbraw/zinc/00/06/55/563000655.db2.gz OUHALYRPVGQDOR-UHFFFAOYSA-N -1 1 435.376 5.667 1 0 IKAFMM CC(C)N(C(=O)CCc1ccccc1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682507 563000925 /nfs/dbraw/zinc/00/09/25/563000925.db2.gz FEYGDRFAPXYVOO-UHFFFAOYSA-N -1 1 433.392 5.373 1 0 IKAFMM CC(=O)OC1=C(Sc2ccccc2)C[C@H]2Cc3cc4cccc(O)c4c([O-])c3C(=O)[C@H]2C1 ZINC000013736592 563002415 /nfs/dbraw/zinc/00/24/15/563002415.db2.gz YEIKTHDDKVISCI-APWZRJJASA-N -1 1 446.524 5.583 1 0 IKAFMM CC(C)c1cccc(C(C)C)c1OC(=O)[N-]C(=O)OC(c1ccccc1)c1ccccc1 ZINC000013738022 563002738 /nfs/dbraw/zinc/00/27/38/563002738.db2.gz VXVDOLVATQUNIK-UHFFFAOYSA-N -1 1 431.532 6.948 1 0 IKAFMM CCCCc1[nH+]cc(/C=C(\CCc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000013831932 563011206 /nfs/dbraw/zinc/01/12/06/563011206.db2.gz CGVPQBDPUHZLIT-XMHGGMMESA-N -1 1 438.549 5.135 1 0 IKAFMM O=C(Nc1ccc([O-])c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1cccc(Cl)c1 ZINC000013879109 563013682 /nfs/dbraw/zinc/01/36/82/563013682.db2.gz IOYQVNCKQRFOEG-UHFFFAOYSA-N -1 1 426.255 5.725 3 0 IKAFMM COc1cc(O)c([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1C/C=C(\C)CCC=C(C)C ZINC000015253917 563017776 /nfs/dbraw/zinc/01/77/76/563017776.db2.gz CZVSHXUUSIQWSO-GKWUPSECSA-N -1 1 438.520 5.754 1 0 IKAFMM CC1(C)CCC(C)(C)c2cc([C@@H]3CCCc4oc(C=C5SC(=O)[N-]C5=O)cc43)ccc21 ZINC000026163503 563029256 /nfs/dbraw/zinc/02/92/56/563029256.db2.gz KKABGOOTLHQIHG-NIZGNDASSA-N -1 1 435.589 6.421 1 0 IKAFMM O=C(c1ccccc1)c1ccc(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000026267098 563030364 /nfs/dbraw/zinc/03/03/64/563030364.db2.gz OGAWSTWAQCJSNJ-STZFKDTASA-N -1 1 431.538 5.826 1 0 IKAFMM CCCc1c(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2)ccc(C(C)=O)c1OC ZINC000026276813 563030549 /nfs/dbraw/zinc/03/05/49/563030549.db2.gz SJJWYVDGVRXTKZ-NDENLUEZSA-N -1 1 441.574 5.758 1 0 IKAFMM CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C=C([P@H](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000026395967 563031711 /nfs/dbraw/zinc/03/17/11/563031711.db2.gz UPQRKLKIHQKKRP-QQINFNOISA-N -1 1 447.600 6.172 1 0 IKAFMM CC(C)c1c(Cc2cccc3ccccc32)nc(SCC(=O)c2ccccc2)[n-]c1=O ZINC000026954656 563038161 /nfs/dbraw/zinc/03/81/61/563038161.db2.gz KBQRWGFDOQHQBI-UHFFFAOYSA-N -1 1 428.557 5.612 1 0 IKAFMM COc1cc(Cc2cnc(SCCCCCCCCc3ccccc3)[n-]c2=O)ccn1 ZINC000027312361 563041359 /nfs/dbraw/zinc/04/13/59/563041359.db2.gz KZWAQWJYGICLJS-UHFFFAOYSA-N -1 1 437.609 5.440 1 0 IKAFMM O=c1[n-]c(SCCCCCCCOc2ccc(Cl)cc2)ncc1Cc1cccnc1 ZINC000027312719 563041382 /nfs/dbraw/zinc/04/13/82/563041382.db2.gz HVMBRIOUWAQQTP-UHFFFAOYSA-N -1 1 444.000 5.531 1 0 IKAFMM O=C(CCCCCCCSc1ncc(Cc2cccnc2)c(=O)[n-]1)c1cccs1 ZINC000027314634 563041495 /nfs/dbraw/zinc/04/14/95/563041495.db2.gz CWJATHABKDVKHO-UHFFFAOYSA-N -1 1 427.595 5.133 1 0 IKAFMM CCC[C@]1(CCc2ccccc2)C=c2oc(=O)c([C@H](CC)c3ccccc3)c([O-])c2=CC1 ZINC000027436281 563042328 /nfs/dbraw/zinc/04/23/28/563042328.db2.gz CJXXEMIEEYSUCT-RNWIMVQKSA-N -1 1 428.572 5.271 1 0 IKAFMM Cc1ccc(COC(=O)[N-]C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1 ZINC000028129081 563051303 /nfs/dbraw/zinc/05/13/03/563051303.db2.gz FMBCNTQGGGDHCQ-UHFFFAOYSA-N -1 1 435.423 5.689 1 0 IKAFMM [O-]c1cc(Cl)ccc1Oc1ccc(Cl)cc1CN1CCN(c2ccccc2)CC1 ZINC000028572595 563059654 /nfs/dbraw/zinc/05/96/54/563059654.db2.gz XACSVNWHXMKAPP-UHFFFAOYSA-N -1 1 429.347 5.814 1 0 IKAFMM O=C([O-])C[C@H](c1ccccc1)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21 ZINC000028707390 563062089 /nfs/dbraw/zinc/06/20/89/563062089.db2.gz NEBGAKBOVCHODI-AREMUKBSSA-N -1 1 439.559 5.634 1 0 IKAFMM O=C([O-])C[C@@H](c1ccccc1)n1ccc2c1cccc2CCc1ccc2c(n1)NCCC2 ZINC000028707411 563062107 /nfs/dbraw/zinc/06/21/07/563062107.db2.gz NIGWPUUZRHIDKJ-VWLOTQADSA-N -1 1 425.532 5.244 1 0 IKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)NCCc1ccccc1)[P@](=O)([O-])O ZINC000028755582 563063282 /nfs/dbraw/zinc/06/32/82/563063282.db2.gz OIBLGXDNNMPQDG-MYJFIQKZSA-N -1 1 447.556 5.701 1 0 IKAFMM C[C@@H](Cc1cn(C)c2ccccc12)[N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000028820762 563065204 /nfs/dbraw/zinc/06/52/04/563065204.db2.gz VHXBLNZGDORDLV-NSHDSACASA-N -1 1 431.772 5.048 1 0 IKAFMM COc1ccc2[nH]cc(C[C@@H](C)[N-]S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)c2c1 ZINC000028820811 563065342 /nfs/dbraw/zinc/06/53/42/563065342.db2.gz KTXMAJWIFJSDGJ-SNVBAGLBSA-N -1 1 447.771 5.046 1 0 IKAFMM CC(C)(C)OC(=O)n1c(-c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc2ccccc21 ZINC000028822974 563065881 /nfs/dbraw/zinc/06/58/81/563065881.db2.gz IBYNZVLBKSXPHL-UHFFFAOYSA-N -1 1 448.544 5.892 1 0 IKAFMM CCc1c(Cc2c(Cl)cccc2Cl)nc(SCCc2ccc(OC)cc2)[n-]c1=O ZINC000028862831 563066969 /nfs/dbraw/zinc/06/69/69/563066969.db2.gz PLUVBMKYMWQHGB-UHFFFAOYSA-N -1 1 449.403 5.573 1 0 IKAFMM O=C([O-])CCNc1cc(-c2ccc(-c3ccccc3C(F)(F)F)cc2)nc2ccccc21 ZINC000028897292 563068837 /nfs/dbraw/zinc/06/88/37/563068837.db2.gz YSPVSIDYPNVZFB-UHFFFAOYSA-N -1 1 436.433 6.474 1 0 IKAFMM CC(C)CC(=O)c1c([O-])c2c(c(C(=O)CC(C)C)c1O)O[C@]1(C)C[C@@H]3[C@H](C[C@@H]1C2)C3(C)C ZINC000029063850 563073750 /nfs/dbraw/zinc/07/37/50/563073750.db2.gz YRUMADCOMZIMSN-YODCPCFASA-N -1 1 442.596 5.931 1 0 IKAFMM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C=CC=C2SC(=O)[N-]C2=O)cc1 ZINC000029314087 563077563 /nfs/dbraw/zinc/07/75/63/563077563.db2.gz BZZAQETUYKUCBU-QJGNECTJSA-N -1 1 432.501 5.152 1 0 IKAFMM CCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccccc2)[n-]c1=O ZINC000040395477 563100813 /nfs/dbraw/zinc/10/08/13/563100813.db2.gz LWZIBUUKAVBJRV-UHFFFAOYSA-N -1 1 433.360 5.205 1 0 IKAFMM CCSC(=S)SCC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000040835543 563107272 /nfs/dbraw/zinc/10/72/72/563107272.db2.gz VAQCHLOIYHPFNM-UHFFFAOYSA-N -1 1 446.040 5.095 1 0 IKAFMM Cc1c(=O)[n-]c(SCC(=O)c2ccc(F)cc2)nc1Cc1c(Cl)cccc1Cl ZINC000040880577 563109740 /nfs/dbraw/zinc/10/97/40/563109740.db2.gz HWIFQRALGVDPLS-UHFFFAOYSA-N -1 1 437.323 5.090 1 0 IKAFMM CCc1c(Cc2ccc(-c3ccccc3)cc2)nc(SCc2ccc(OC)cc2)[n-]c1=O ZINC000040914618 563111258 /nfs/dbraw/zinc/11/12/58/563111258.db2.gz HBSSTGZVFXLJET-UHFFFAOYSA-N -1 1 442.584 5.891 1 0 IKAFMM FC(F)(F)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[n-]n5)cc43)cc2)cc1 ZINC000040951012 563113879 /nfs/dbraw/zinc/11/38/79/563113879.db2.gz BWURVMSADXYTFO-UHFFFAOYSA-N -1 1 439.422 5.955 1 0 IKAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccccc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 ZINC000040975276 563115203 /nfs/dbraw/zinc/11/52/03/563115203.db2.gz NFJNEAWIKVVIPO-LJQANCHMSA-N -1 1 449.539 5.522 1 0 IKAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2Cl)S1 ZINC000045373461 563133528 /nfs/dbraw/zinc/13/35/28/563133528.db2.gz WWPYHXJAQFBPRE-GFCCVEGCSA-N -1 1 437.226 5.094 1 0 IKAFMM CCCC(=O)c1c([O-])c2c(c3c([C@@H](O)CC)cc(=O)oc13)O[C@@](C)(CCC=C(C)C)C=C2 ZINC000045496001 563134429 /nfs/dbraw/zinc/13/44/29/563134429.db2.gz BUOYJFQOEHKTFC-QYBDOPJKSA-N -1 1 440.536 5.836 1 0 IKAFMM CCCC(=O)c1c([O-])c2c(c3c([C@@H](O)CC)cc(=O)oc13)O[C@](C)(CCC=C(C)C)C=C2 ZINC000045496003 563134446 /nfs/dbraw/zinc/13/44/46/563134446.db2.gz BUOYJFQOEHKTFC-HFJWLAOPSA-N -1 1 440.536 5.836 1 0 IKAFMM CCc1cc(CN2CC(C(=O)[O-])C2)sc1-c1ncc(-c2ccc(C(C)C)c(C)c2)s1 ZINC000084618750 563174642 /nfs/dbraw/zinc/17/46/42/563174642.db2.gz XCCACOBCIHTRPK-UHFFFAOYSA-N -1 1 440.634 6.049 1 0 IKAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(Cl)c(Cl)c1)O[C@H](CCc1ccccc1)C2 ZINC000095567253 563183725 /nfs/dbraw/zinc/18/37/25/563183725.db2.gz AUMXPKIZKRMKRC-KUHUBIRLSA-N -1 1 433.360 5.403 3 0 IKAFMM Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@H]3c4n[n-]c(=S)n4C=N[C@H]32)cc1 ZINC000098082902 563200727 /nfs/dbraw/zinc/20/07/27/563200727.db2.gz OJXFVBXACVEKKL-VWNXMTODSA-N -1 1 435.556 5.638 1 0 IKAFMM COc1cc(-c2cc(=O)c3c([O-])cc4c(c3o2)C[C@@H]2[C@@H](CCCC2(C)C)CO4)ccc1O ZINC000033829730 560088996 /nfs/dbraw/zinc/08/89/96/560088996.db2.gz BEKKBGJECYLADF-DOTOQJQBSA-N -1 1 436.504 5.257 1 0 biogenic,in-vitro IKAFMM COc1cc(-c2cc([O-])c3c(=O)cc4c(c-3o2)C[C@@H]2[C@@H](CCCC2(C)C)CO4)ccc1O ZINC000033829730 560088997 /nfs/dbraw/zinc/08/89/97/560088997.db2.gz BEKKBGJECYLADF-DOTOQJQBSA-N -1 1 436.504 5.257 1 0 biogenic,in-vitro IKAFMM Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(Cl)cc2)[n-]c1=O ZINC000013677546 563000606 /nfs/dbraw/zinc/00/06/06/563000606.db2.gz VIUTZIPXDGWWIB-UHFFFAOYSA-N -1 1 425.768 5.922 1 0 IKAFMM CC(C)(C)CCNc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)n[nH]c21 ZINC000013531370 562992036 /nfs/dbraw/zinc/99/20/36/562992036.db2.gz YHJHXDKMIKHYBU-UHFFFAOYSA-N -1 1 441.384 5.519 1 0 IKAFMM O=C([O-])c1cccc(NC(=O)c2[nH]c(C3CC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1 ZINC000013674735 563000372 /nfs/dbraw/zinc/00/03/72/563000372.db2.gz ZFCACPUIPUTNRV-UHFFFAOYSA-N -1 1 433.552 5.387 1 0 IKAFMM Cc1ccccc1-c1nc(CCC2CCCCC2)c(C(=O)Nc2cccc(C(=O)[O-])c2)[nH]1 ZINC000013674696 563000376 /nfs/dbraw/zinc/00/03/76/563000376.db2.gz SKUFNCMKIZKKOD-UHFFFAOYSA-N -1 1 431.536 5.849 1 0 IKAFMM COc1ccc(CCCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000013677574 563000642 /nfs/dbraw/zinc/00/06/42/563000642.db2.gz QBEYKJNAHQXCHY-UHFFFAOYSA-N -1 1 449.403 5.709 1 0 IKAFMM CC1(C)C=C(CSCCc2ccccc2)c2cc(-c3cccc([O-])c3Cl)ccc2N1 ZINC000014968708 563016362 /nfs/dbraw/zinc/01/63/62/563016362.db2.gz YQBRTDYULQKXOO-UHFFFAOYSA-N -1 1 436.020 7.276 1 0 IKAFMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3nc(-c4ccccc4)cs3)c2)cc1 ZINC000020570612 563025124 /nfs/dbraw/zinc/02/51/24/563025124.db2.gz CPWXIHPCAIQCQB-UHFFFAOYSA-N -1 1 449.557 5.172 1 0 IKAFMM CCCc1c(O)c(C(=O)OC)ccc1OCc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026189957 563029942 /nfs/dbraw/zinc/02/99/42/563029942.db2.gz AQCCFGROGKZPKI-WQRHYEAKSA-N -1 1 443.546 5.039 1 0 IKAFMM CCCc1c(O)c(C(C)=O)ccc1COc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000026257120 563030166 /nfs/dbraw/zinc/03/01/66/563030166.db2.gz LOFZQFAMGPYBSV-YBFXNURJSA-N -1 1 427.547 5.455 1 0 IKAFMM Cc1oc(C2(C)CCCCC2)nc1CCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000026577565 563033806 /nfs/dbraw/zinc/03/38/06/563033806.db2.gz HPMQWGZTUGOWPY-RGEXLXHISA-N -1 1 426.538 5.150 1 0 IKAFMM CCc1c(Cc2cccc3ccccc32)nc(SCC(=O)c2ccc(Cl)cc2)[n-]c1=O ZINC000026935971 563037938 /nfs/dbraw/zinc/03/79/38/563037938.db2.gz DACBUCXALSQBCF-UHFFFAOYSA-N -1 1 448.975 5.705 1 0 IKAFMM O=c1[n-]c(SCCCCCCCCc2cccc(Cl)c2)ncc1Cc1cccnc1 ZINC000027312089 563041399 /nfs/dbraw/zinc/04/13/99/563041399.db2.gz MHCRMMGHHPXIMA-UHFFFAOYSA-N -1 1 442.028 6.085 1 0 IKAFMM CCC[C@]1(CCc2ccccc2)C=c2oc(=O)c([C@@H](CC)c3ccccc3)c([O-])c2=CC1 ZINC000027436271 563042390 /nfs/dbraw/zinc/04/23/90/563042390.db2.gz CJXXEMIEEYSUCT-MUAVYFROSA-N -1 1 428.572 5.271 1 0 IKAFMM CCCCC1=NC(C)=C(C(=O)OCC)[C@@H](C)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027527058 563043368 /nfs/dbraw/zinc/04/33/68/563043368.db2.gz XVEBEOQWNQXWIV-LJQANCHMSA-N -1 1 448.563 5.682 1 0 IKAFMM Cc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[n-]c2-c2cccc(Cl)c2)cc1 ZINC000028220943 563051735 /nfs/dbraw/zinc/05/17/35/563051735.db2.gz FZUAOOHWQPLJQG-UHFFFAOYSA-N -1 1 432.826 5.337 1 0 IKAFMM CC[C@@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000028820725 563065280 /nfs/dbraw/zinc/06/52/80/563065280.db2.gz ZRSYVTWEOKQGPM-ZDUSSCGKSA-N -1 1 431.772 5.428 1 0 IKAFMM CCC[C@@H](O)c1cnc([C@H](C)CC)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569222 563058718 /nfs/dbraw/zinc/05/87/18/563058718.db2.gz YPDHBJDSZAAURZ-MLGOLLRUSA-N -1 1 438.412 5.532 1 0 IKAFMM CC[C@@H](C)c1ncc([C@H](O)C(C)C)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569297 563058835 /nfs/dbraw/zinc/05/88/35/563058835.db2.gz KIYFWZZYGGXOPQ-MLGOLLRUSA-N -1 1 438.412 5.387 1 0 IKAFMM O=C([O-])C[C@@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cccc(F)c1 ZINC000028570413 563059083 /nfs/dbraw/zinc/05/90/83/563059083.db2.gz UVNKAYDKTALKMK-GOSISDBHSA-N -1 1 439.556 5.012 1 0 IKAFMM Cn1nc(C(F)(F)F)c(C=C2SC(=S)[N-]C2=O)c1SCc1ccccc1Cl ZINC000028822809 563065808 /nfs/dbraw/zinc/06/58/08/563065808.db2.gz CIDAYBAUCJLJBS-WDZFZDKYSA-N -1 1 449.932 5.714 1 0 IKAFMM CCc1c(=O)[n-]c(SC/C=C/c2ccc(OC)cc2)nc1[C@@H](C)c1c(F)cccc1F ZINC000028862981 563067025 /nfs/dbraw/zinc/06/70/25/563067025.db2.gz OECNIUHFFLGGCJ-LFAOLKIESA-N -1 1 442.531 5.576 1 0 IKAFMM COc1ccc(/C=C/Sc2nc([C@@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862934 563067087 /nfs/dbraw/zinc/06/70/87/563067087.db2.gz QOCLMWVUQITJAT-YLSINNKHSA-N -1 1 447.387 6.309 1 0 IKAFMM O=C(Nc1nccs1)c1c([O-])c2c(C(F)(F)F)ccc(Cl)c2nc1C(F)(F)F ZINC000029238209 563077109 /nfs/dbraw/zinc/07/71/09/563077109.db2.gz HPSRHFWPIATNBV-UHFFFAOYSA-N -1 1 441.740 5.340 1 0 IKAFMM CC1=C(C[C@H](CC(=O)c2ccccc2)C(C(=O)[O-])C(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 ZINC000029571995 563083034 /nfs/dbraw/zinc/08/30/34/563083034.db2.gz ZYOKZHUAKFOOGA-JTPXSGRQSA-N -1 1 440.580 5.994 1 0 IKAFMM Cc1cc(=O)c(-c2nnc([N-]c3cccc(C(F)(F)F)c3)o2)nn1-c1ccc(Cl)cc1 ZINC000034585681 563086482 /nfs/dbraw/zinc/08/64/82/563086482.db2.gz MTUQOSFUQKCPNU-UHFFFAOYSA-N -1 1 447.804 5.007 1 0 IKAFMM COc1ccc2c(oc(-c3cccs3)c2C(=O)c2cc(OC)c(OC)c(OC)c2)c1[O-] ZINC000034661933 563086870 /nfs/dbraw/zinc/08/68/70/563086870.db2.gz ZQZKMLLHXYVINV-UHFFFAOYSA-N -1 1 440.473 5.132 1 0 IKAFMM c1nn2c(ncc(-c3ccc(Oc4ccccc4)cc3)c2C2CCCCC2)c1-c1nnn[n-]1 ZINC000034819979 563088072 /nfs/dbraw/zinc/08/80/72/563088072.db2.gz RLHBFNVSHFWJJK-UHFFFAOYSA-N -1 1 437.507 5.416 1 0 IKAFMM c1nn2c(ncc(-c3ccc(Oc4ccccc4)cc3)c2C2CCCCC2)c1-c1nn[n-]n1 ZINC000034819979 563088073 /nfs/dbraw/zinc/08/80/73/563088073.db2.gz RLHBFNVSHFWJJK-UHFFFAOYSA-N -1 1 437.507 5.416 1 0 IKAFMM O=C([O-])[C@@H]1CCCN1CCOc1ccc(-c2ccccc2)cc1Sc1cccc(F)c1 ZINC000034849726 563088236 /nfs/dbraw/zinc/08/82/36/563088236.db2.gz YHOBMZUBDXFLGN-QFIPXVFZSA-N -1 1 437.536 5.572 1 0 IKAFMM O=C([O-])[C@@H]1CCCN1CCOc1cc(-c2ccccc2)ccc1Sc1cccc(F)c1 ZINC000036143370 563091321 /nfs/dbraw/zinc/09/13/21/563091321.db2.gz MIQJYWAKDTUTFQ-QFIPXVFZSA-N -1 1 437.536 5.572 1 0 IKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl)[C@H](CO)c1ccccc1 ZINC000038149612 563096500 /nfs/dbraw/zinc/09/65/00/563096500.db2.gz QTIICHXFYACDHK-MRXNPFEDSA-N -1 1 441.799 5.212 1 0 IKAFMM COc1ccc(-c2nn(-c3ccccc3)c3ncc(C(=O)c4cc(C)ccc4[O-])cc23)cc1 ZINC000040395280 563100704 /nfs/dbraw/zinc/10/07/04/563100704.db2.gz MXJPXWHUCMXUAH-UHFFFAOYSA-N -1 1 435.483 5.341 1 0 IKAFMM COc1ccc([C@H]2C[C@@H]2CSc2nc([C@@H](C)c3c(F)cccc3F)c(C)c(=O)[n-]2)cc1 ZINC000040918378 563111772 /nfs/dbraw/zinc/11/17/72/563111772.db2.gz HXYXHOWEKCGYDL-FDQGKXFDSA-N -1 1 442.531 5.413 1 0 IKAFMM COc1ccc([C@@H]2C[C@@H]2CSc2nc([C@@H](C)c3c(F)cccc3F)c(C)c(=O)[n-]2)cc1 ZINC000040918971 563111955 /nfs/dbraw/zinc/11/19/55/563111955.db2.gz HXYXHOWEKCGYDL-XCRHUMRWSA-N -1 1 442.531 5.413 1 0 IKAFMM CC(C)=CCC/C=C(\C)Cc1c([O-])c(C/C=C(\C)CCC=C(C)C)c(O)c(C(C)=O)c1O ZINC000064510642 563154021 /nfs/dbraw/zinc/15/40/21/563154021.db2.gz DFQVTVUHSQMYBC-AJMPDFPPSA-N -1 1 440.624 7.476 1 0 IKAFMM C[C@@H](c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3F)sc2n1 ZINC000066076918 563157607 /nfs/dbraw/zinc/15/76/07/563157607.db2.gz CXOPPLGMWBBMQK-HNNXBMFYSA-N -1 1 447.535 5.166 1 0 IKAFMM CCCc1cc(-c2nc(-c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)cs2)ccn1 ZINC000072182506 563167502 /nfs/dbraw/zinc/16/75/02/563167502.db2.gz PSIIDDOTVGEEHU-UHFFFAOYSA-N -1 1 449.601 5.934 1 0 IKAFMM O=c1c(OCc2cccc(Cl)c2)ccc2oc(OCc3ccc(Cl)cc3)cc([O-])c1-2 ZINC000073161919 563169464 /nfs/dbraw/zinc/16/94/64/563169464.db2.gz QYMRRLZVOWZZMJ-UHFFFAOYSA-N -1 1 443.282 5.963 1 0 IKAFMM O=c1cc(OCc2ccc(Cl)cc2)oc2ccc(OCc3cccc(Cl)c3)c([O-])c12 ZINC000073161919 563169465 /nfs/dbraw/zinc/16/94/65/563169465.db2.gz QYMRRLZVOWZZMJ-UHFFFAOYSA-N -1 1 443.282 5.963 1 0 IKAFMM Cc1ccc(Oc2ccc(-c3nc(-c4csc(CN5CC(C(=O)[O-])C5)c4)no3)cc2)cc1 ZINC000073258537 563171527 /nfs/dbraw/zinc/17/15/27/563171527.db2.gz YXNTWLJNIOAUDP-UHFFFAOYSA-N -1 1 447.516 5.082 1 0 IKAFMM COc1ccc(C2=NN(C(=O)c3cc(Cl)ccc3[O-])[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000095572627 563184898 /nfs/dbraw/zinc/18/48/98/563184898.db2.gz DSWQRQCPUFAYJK-QFIPXVFZSA-N -1 1 436.895 5.054 1 0 IKAFMM Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3c4n[n-]c(=S)n4C=N[C@@H]32)cc1 ZINC000098082899 563200729 /nfs/dbraw/zinc/20/07/29/563200729.db2.gz OJXFVBXACVEKKL-LADGPHEKSA-N -1 1 435.556 5.638 1 0 IKAFMM Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3c4n[n-]c(=S)n4C=N[C@H]32)cc1 ZINC000098082900 563200735 /nfs/dbraw/zinc/20/07/35/563200735.db2.gz OJXFVBXACVEKKL-UPVQGACJSA-N -1 1 435.556 5.638 1 0 IKAFMM