smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCCO3)c([O-])cc1O ZINC000003985172 201360058 /nfs/dbraw/zinc/36/00/58/201360058.db2.gz RTNZWGMBYCVCPK-UHFFFAOYSA-N -1 3 338.363 3.489 50 0 biogenic EGAAHM Cc1ccccc1CSCC[N-]S(=O)(=O)c1cccs1 ZINC000002146430 201525149 /nfs/dbraw/zinc/52/51/49/201525149.db2.gz MUMRSIRFAUPRCC-UHFFFAOYSA-N -1 3 327.496 3.268 50 0 EGAAHM CCCCN1C[C@@]2(CCCN(C(=O)c3cccc([O-])c3)C2)CCC1=O ZINC000077504527 203392241 /nfs/dbraw/zinc/39/22/41/203392241.db2.gz IQRBJIIKFLAKNI-HXUWFJFHSA-N -1 3 344.455 3.037 50 0 EGAAHM O=C(NCc1ccco1)c1c[n-]c2c(cccc2C(F)(F)F)c1=O ZINC000012421855 207143939 /nfs/dbraw/zinc/14/39/39/207143939.db2.gz NYWUMABAYWXEDK-UHFFFAOYSA-N -1 3 336.269 3.482 50 0 EGAAHM O=C(NCc1ccco1)c1cnc2c(cccc2C(F)(F)F)c1[O-] ZINC000012421855 207143942 /nfs/dbraw/zinc/14/39/42/207143942.db2.gz NYWUMABAYWXEDK-UHFFFAOYSA-N -1 3 336.269 3.482 50 0 EGAAHM COc1c(Cl)c(Cl)ccc1S(=O)(=O)[N-]Cc1ccco1 ZINC000000270294 452552505 /nfs/dbraw/zinc/55/25/05/452552505.db2.gz ZJGFTTMGYIYDKT-UHFFFAOYSA-N -1 3 336.196 3.074 50 0 EGAAHM O=S(=O)([N-]c1ccc(Br)cc1F)c1ccccc1 ZINC000000383517 452576197 /nfs/dbraw/zinc/57/61/97/452576197.db2.gz VCLXTMXWAZHPJP-UHFFFAOYSA-N -1 3 330.178 3.389 50 0 EGAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2F)cc1 ZINC000000461431 452599451 /nfs/dbraw/zinc/59/94/51/452599451.db2.gz SPLAKIMCHOJQLF-UHFFFAOYSA-N -1 3 342.779 3.238 50 0 EGAAHM CCN(CCO)C(=O)C[C@@H](c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000000615935 452633614 /nfs/dbraw/zinc/63/36/14/452633614.db2.gz XSVAJXUWLGSBIN-INIZCTEOSA-N -1 3 347.842 3.408 50 0 EGAAHM COc1ccc(Cc2nnc([N-]C(=O)c3cccs3)s2)cc1 ZINC000001249608 452649352 /nfs/dbraw/zinc/64/93/52/452649352.db2.gz FDHSVWMNHLNYSI-UHFFFAOYSA-N -1 3 331.422 3.451 50 0 EGAAHM COc1cc(S(=O)(=O)[N-]C2CCCCCC2)c(OC)cc1Cl ZINC000002846097 452729645 /nfs/dbraw/zinc/72/96/45/452729645.db2.gz XHNFGJUOMQCPTG-UHFFFAOYSA-N -1 3 347.864 3.358 50 0 EGAAHM Cc1cccc(NC(=N)Nc2nc(C)c(Cc3ccccc3)c(=O)[n-]2)c1 ZINC000003908611 452788653 /nfs/dbraw/zinc/78/86/53/452788653.db2.gz ZPERLHBRRCPJLJ-UHFFFAOYSA-N -1 3 347.422 3.436 50 0 EGAAHM C[C@@H](Sc1nc2ccccc2c(=O)[n-]1)C(=O)Nc1ccccc1F ZINC000004951954 452827800 /nfs/dbraw/zinc/82/78/00/452827800.db2.gz XKVMIOAZRNPAEM-SNVBAGLBSA-N -1 3 343.383 3.182 50 0 EGAAHM Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3[n-]c2=S)cc1 ZINC000006184245 452924938 /nfs/dbraw/zinc/92/49/38/452924938.db2.gz BIGLADRFHLBLEE-UHFFFAOYSA-N -1 3 345.449 3.052 50 0 EGAAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000007708714 453105659 /nfs/dbraw/zinc/10/56/59/453105659.db2.gz CULNNJABQBPZDF-UHFFFAOYSA-N -1 3 344.436 3.231 50 0 EGAAHM Cc1c(C(=O)[N-]c2nncs2)sc2nc(-c3ccccc3)cn12 ZINC000012289140 453353096 /nfs/dbraw/zinc/35/30/96/453353096.db2.gz XCUZTRAIPSHEKH-UHFFFAOYSA-N -1 3 341.421 3.475 50 0 EGAAHM COC(=O)c1cc([N-]S(=O)(=O)Cc2ccccc2)ccc1Cl ZINC000016579273 453612341 /nfs/dbraw/zinc/61/23/41/453612341.db2.gz JZGCBNQOMMGOGN-UHFFFAOYSA-N -1 3 339.800 3.069 50 0 EGAAHM CCc1ccc(C(=O)c2cnc3cc4c(cc3c2[O-])OCCO4)cc1 ZINC000067172451 453909168 /nfs/dbraw/zinc/90/91/68/453909168.db2.gz RABUNAGOZHHWKT-UHFFFAOYSA-N -1 3 335.359 3.093 50 0 EGAAHM Cc1ccc(OC[C@@H]2CCCN(C(=O)c3c([O-])cccc3O)C2)cc1 ZINC000055385400 453980165 /nfs/dbraw/zinc/98/01/65/453980165.db2.gz NFIRPQFZMUPMGQ-OAHLLOKOSA-N -1 3 341.407 3.337 50 0 EGAAHM O=S(=O)([N-]Cc1cccc(-c2nccs2)c1)c1cccs1 ZINC000085558421 454032930 /nfs/dbraw/zinc/03/29/30/454032930.db2.gz GXZAIQSAQYKUKW-UHFFFAOYSA-N -1 3 336.463 3.350 50 0 EGAAHM Cc1noc(-c2csc(S(=O)(=O)[N-]Cc3ccccc3)c2)c1C ZINC000044901567 454125944 /nfs/dbraw/zinc/12/59/44/454125944.db2.gz YDWSGLKBABUUMQ-UHFFFAOYSA-N -1 3 348.449 3.498 50 0 EGAAHM Cc1c[nH]c(CN2CCC[C@H](c3ccc(C(=O)[O-])cc3)C2)c(C)c1=O ZINC000095353955 454195985 /nfs/dbraw/zinc/19/59/85/454195985.db2.gz GEAGSQUFYMWDOK-KRWDZBQOSA-N -1 3 340.423 3.070 50 0 EGAAHM O=C([O-])c1cccc([C@H]2CCCN(Cc3cncn3C3CC3)C2)c1 ZINC000095363267 454196854 /nfs/dbraw/zinc/19/68/54/454196854.db2.gz XMWDQBMGIUYEQP-INIZCTEOSA-N -1 3 325.412 3.296 50 0 EGAAHM CCc1ccc(CN2C[C@@H](c3ccccc3OC)[C@H](C(=O)[O-])C2)o1 ZINC000091644007 454454920 /nfs/dbraw/zinc/45/49/20/454454920.db2.gz GGRSYKFWAJCRCG-DLBZAZTESA-N -1 3 329.396 3.151 50 0 EGAAHM Cc1ncc(C(=O)N(C)Cc2sc3ccccc3c2Cl)c(=O)[n-]1 ZINC000091906759 454488271 /nfs/dbraw/zinc/48/82/71/454488271.db2.gz NRTNWIXXLNSVAU-UHFFFAOYSA-N -1 3 347.827 3.219 50 0 EGAAHM CCCc1nc(-n2cccc2)sc1C(=O)[N-]c1nnc(C)s1 ZINC000049545781 454551787 /nfs/dbraw/zinc/55/17/87/454551787.db2.gz FBFLGPVOVXQOIH-UHFFFAOYSA-N -1 3 333.442 3.299 50 0 EGAAHM COc1ccc([C@H](C)NC(=O)c2cc(C(C)(C)C)nc(=O)[n-]2)cc1F ZINC000534587200 459335617 /nfs/dbraw/zinc/33/56/17/459335617.db2.gz YUXFNKQPRXUUPV-JTQLQIEISA-N -1 3 347.390 3.118 50 0 EGAAHM C[C@H](Cc1ccoc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000206664355 564006057 /nfs/dbraw/zinc/00/60/57/564006057.db2.gz UXCHEFSLGOBKFA-SECBINFHSA-N -1 3 334.224 3.496 50 0 EGAAHM O=C1OC(c2ccccc2)=N/C1=C\c1cc(Br)ccc1[O-] ZINC000019862379 202024384 /nfs/dbraw/zinc/02/43/84/202024384.db2.gz VQDOBVXUFNWNEX-LCYFTJDESA-N -1 3 344.164 3.499 50 0 EGAAHM O=C(Nc1nc(-c2ccccn2)cs1)c1cc(-c2ccco2)[n-]n1 ZINC000030564837 202197282 /nfs/dbraw/zinc/19/72/82/202197282.db2.gz VXFIQNAVMACHDR-UHFFFAOYSA-N -1 3 337.364 3.441 50 0 EGAAHM O=C(Nc1nc(-c2ccccn2)cs1)c1cc(-c2ccco2)n[n-]1 ZINC000030564837 202197286 /nfs/dbraw/zinc/19/72/86/202197286.db2.gz VXFIQNAVMACHDR-UHFFFAOYSA-N -1 3 337.364 3.441 50 0 EGAAHM O=C([O-])COc1ccccc1CN1CC[C@H](c2ccccc2F)C1 ZINC000072479775 304071555 /nfs/dbraw/zinc/07/15/55/304071555.db2.gz QAZOCWYAZDRUJH-AWEZNQCLSA-N -1 3 329.371 3.279 50 0 EGAAHM COC(=O)c1ccc(Oc2c(C)[nH]nc2-c2ccc(O)cc2[O-])cc1 ZINC000008973079 201363094 /nfs/dbraw/zinc/36/30/94/201363094.db2.gz KYPJHGWNQNGBCO-UHFFFAOYSA-N -1 3 340.335 3.375 50 0 EGAAHM Cc1cc(-c2csc(S(=O)(=O)[N-]C3CCCCC3)c2)on1 ZINC000049549836 202624722 /nfs/dbraw/zinc/62/47/22/202624722.db2.gz QINJGLQMSUTFLH-UHFFFAOYSA-N -1 3 326.443 3.323 50 0 EGAAHM COc1cc([C@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCCC2)ccc1O ZINC000071279220 203088287 /nfs/dbraw/zinc/08/82/87/203088287.db2.gz AJCZPSZVOZTGMI-GFCCVEGCSA-N -1 3 343.383 3.129 50 0 EGAAHM CCOc1cccc(CNC(=O)c2c[n-]nc2-c2cccs2)c1 ZINC000072329446 203201404 /nfs/dbraw/zinc/20/14/04/203201404.db2.gz LBPJSOGLAFLFGO-UHFFFAOYSA-N -1 3 327.409 3.467 50 0 EGAAHM O=C([O-])C1(n2cnc3ccccc32)CCN(Cc2ccsc2)CC1 ZINC000072419910 203219408 /nfs/dbraw/zinc/21/94/08/203219408.db2.gz RPWWAQXLNHEMKZ-UHFFFAOYSA-N -1 3 341.436 3.174 50 0 EGAAHM O=c1[n-]n(C2CCOCC2)c2c1[C@@H](c1cccc(Cl)c1)CC(=O)N2 ZINC000095474167 304814740 /nfs/dbraw/zinc/81/47/40/304814740.db2.gz ZAKGDCIDOOPQDH-CYBMUJFWSA-N -1 3 347.802 3.305 50 0 EGAAHM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(C)cc3C)ccc21 ZINC000000428693 452588942 /nfs/dbraw/zinc/58/89/42/452588942.db2.gz DAIWJDIOFWUZQU-UHFFFAOYSA-N -1 3 344.436 3.013 50 0 EGAAHM O=C([N-]C(=S)N=c1[nH]c2ccccc2s1)c1cccc(Cl)c1 ZINC000000452808 452594604 /nfs/dbraw/zinc/59/46/04/452594604.db2.gz BHIMCBQBMOIDKL-UHFFFAOYSA-N -1 3 347.852 3.498 50 0 EGAAHM CCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2[O-])c1 ZINC000000455994 452596513 /nfs/dbraw/zinc/59/65/13/452596513.db2.gz JQNXCBPTZKBRGT-UHFFFAOYSA-N -1 3 330.409 3.226 50 0 EGAAHM O=C(C[C@@H](c1ccccc1)c1cc(Cl)ccc1[O-])N1CCOCC1 ZINC000000620439 452632754 /nfs/dbraw/zinc/63/27/54/452632754.db2.gz ZLKNHHFIWKKHRC-INIZCTEOSA-N -1 3 345.826 3.426 50 0 EGAAHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2cccc(C)c2C)cc1 ZINC000004842561 452822305 /nfs/dbraw/zinc/82/23/05/452822305.db2.gz NDBCZYZFAHEINZ-UHFFFAOYSA-N -1 3 332.425 3.317 50 0 EGAAHM CC(=O)N(C)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000006706445 452973586 /nfs/dbraw/zinc/97/35/86/452973586.db2.gz JPEHBJUJMJJYQE-UHFFFAOYSA-N -1 3 332.425 3.087 50 0 EGAAHM COc1cccc([C@@H](C)[N-]S(=O)(=O)c2cc(F)ccc2F)c1 ZINC000006730776 452977732 /nfs/dbraw/zinc/97/77/32/452977732.db2.gz AXRCPNOGARADNZ-SNVBAGLBSA-N -1 3 327.352 3.013 50 0 EGAAHM Cc1ccc(NC(=N)Nc2nc(C)c(Cc3ccccc3)c(=O)[n-]2)cc1 ZINC000009935237 453267842 /nfs/dbraw/zinc/26/78/42/453267842.db2.gz BZFDFASQDZWYOY-UHFFFAOYSA-N -1 3 347.422 3.436 50 0 EGAAHM CCOc1cc(Cl)c(S(=O)(=O)[N-]C(C)(C)C)cc1Cl ZINC000011566466 453326712 /nfs/dbraw/zinc/32/67/12/453326712.db2.gz JITDWVFMXUHGKS-UHFFFAOYSA-N -1 3 326.245 3.469 50 0 EGAAHM O=C1[N-]C(=Cc2cccn2-c2ccc(O)cc2)C(=O)N1c1ccccc1 ZINC000014010219 453498346 /nfs/dbraw/zinc/49/83/46/453498346.db2.gz XYLNXTPHVGDWPT-QGOAFFKASA-N -1 3 345.358 3.280 50 0 EGAAHM COc1ccc(C(=O)c2cnc3ccc(F)cc3c2[O-])cc1OC ZINC000067340994 453923169 /nfs/dbraw/zinc/92/31/69/453923169.db2.gz MWOYULRCJFHKJV-UHFFFAOYSA-N -1 3 327.311 3.328 50 0 EGAAHM C[C@H](NC(=O)c1ccccc1-c1nccn1C)c1ccc([O-])c(F)c1 ZINC000067789647 453966427 /nfs/dbraw/zinc/96/64/27/453966427.db2.gz OLJVHIJKOVNWTM-LBPRGKRZSA-N -1 3 339.370 3.423 50 0 EGAAHM CO[C@H](C[N-]S(=O)(=O)Cc1ccccc1Cl)c1ccsc1 ZINC000096097440 454281759 /nfs/dbraw/zinc/28/17/59/454281759.db2.gz IKLJVEKEQPRZHU-CQSZACIVSA-N -1 3 345.873 3.209 50 0 EGAAHM O=C(c1cccc([O-])c1)N1CCc2[nH]c(-c3cccc(F)c3)nc2C1 ZINC000096132326 454290905 /nfs/dbraw/zinc/29/09/05/454290905.db2.gz YFGUWNWZMJIRJP-UHFFFAOYSA-N -1 3 337.354 3.120 50 0 EGAAHM CSCC[C@H](C(=O)Nc1n[n-]c(-c2cccs2)n1)n1cccc1 ZINC000524733214 459384218 /nfs/dbraw/zinc/38/42/18/459384218.db2.gz GMQGCLFEBVQLLE-LLVKDONJSA-N -1 3 347.469 3.268 50 0 EGAAHM CC[C@@H]1CCc2c(sc3[n-]c(Cn4ccccc4=O)nc(=O)c23)C1 ZINC000585137096 459828700 /nfs/dbraw/zinc/82/87/00/459828700.db2.gz IASCFPISNRWMHB-LLVKDONJSA-N -1 3 341.436 3.122 50 0 EGAAHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccccc1-c1ccsc1 ZINC000206825271 241051718 /nfs/dbraw/zinc/05/17/18/241051718.db2.gz IFYWVGKNZVTYAD-UHFFFAOYSA-N -1 3 348.449 3.498 50 0 EGAAHM COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCCC2)cc1O ZINC000071279246 203088387 /nfs/dbraw/zinc/08/83/87/203088387.db2.gz OFAQPEPKPGPNNC-LBPRGKRZSA-N -1 3 343.383 3.129 50 0 EGAAHM O=C([O-])[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccccn2)C1 ZINC000071752512 203107883 /nfs/dbraw/zinc/10/78/83/203107883.db2.gz AQWYZMJDPLUYTC-IBGZPJMESA-N -1 3 346.377 3.269 50 0 EGAAHM COc1ccc(N[C@H]2CCCN(C(=O)c3ccc([O-])c(C)c3)C2)cc1 ZINC000072170404 203180753 /nfs/dbraw/zinc/18/07/53/203180753.db2.gz UJAUMXLLKXNFMH-KRWDZBQOSA-N -1 3 340.423 3.426 50 0 EGAAHM O=C([O-])c1cccc(C[C@@H]2CCN(Cc3cccc(Cl)n3)C2)c1 ZINC000072172703 203182498 /nfs/dbraw/zinc/18/24/98/203182498.db2.gz HBRIDYQMQCALFP-AWEZNQCLSA-N -1 3 330.815 3.498 50 0 EGAAHM O=c1[n-]c(=O)c2c([nH]1)Nc1ccc3ccccc3c1[C@@H]2c1ccccc1 ZINC000004623527 280385911 /nfs/dbraw/zinc/38/59/11/280385911.db2.gz DOVFXZWYXSKZIF-INIZCTEOSA-N -1 3 341.370 3.454 50 0 EGAAHM Cc1cc(Br)c(S(=O)(=O)[N-]C(C)C)cc1Cl ZINC000054363097 301069130 /nfs/dbraw/zinc/06/91/30/301069130.db2.gz NXWHYAMQJWSZTG-UHFFFAOYSA-N -1 3 326.643 3.098 50 0 EGAAHM CCCc1cc(C(=O)Cc2ccc(C(=O)OCC)o2)c(O)cc1[O-] ZINC000000241869 452546408 /nfs/dbraw/zinc/54/64/08/452546408.db2.gz QTTFMEHZDLTCDR-UHFFFAOYSA-N -1 3 332.352 3.245 50 0 biogenic EGAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)c(C)c1 ZINC000000358514 452570834 /nfs/dbraw/zinc/57/08/34/452570834.db2.gz WLZWNNSWXNPSOU-UHFFFAOYSA-N -1 3 344.436 3.453 50 0 EGAAHM O=S(=O)([N-]CCc1ccccc1)c1ccc(Br)s1 ZINC000000382496 452576341 /nfs/dbraw/zinc/57/63/41/452576341.db2.gz YEXAETJIDJUITM-UHFFFAOYSA-N -1 3 346.271 3.032 50 0 EGAAHM CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[N-]c1ccc(F)cc1F)C(=O)C2 ZINC000002562185 452703839 /nfs/dbraw/zinc/70/38/39/452703839.db2.gz OXYSOGCCUGLUCK-QFYYESIMSA-N -1 3 343.395 3.102 50 0 EGAAHM O=C([O-])[C@@H](CC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1 ZINC000002570998 452704609 /nfs/dbraw/zinc/70/46/09/452704609.db2.gz MMAASHIAGHXVSA-OAHLLOKOSA-N -1 3 335.762 3.295 50 0 EGAAHM Cc1ccnc([N-][C@]2(C(F)(F)F)N=C(c3ccccc3)NC2=O)c1 ZINC000013153151 453449551 /nfs/dbraw/zinc/44/95/51/453449551.db2.gz PAOOBIYLRVXJOM-HNNXBMFYSA-N -1 3 334.301 3.477 50 0 EGAAHM Cc1ccsc1CN(CCN(C)C)C(=O)c1c([O-])cccc1F ZINC000055568843 453995394 /nfs/dbraw/zinc/99/53/94/453995394.db2.gz PCORKHHWPVRBLB-UHFFFAOYSA-N -1 3 336.432 3.105 50 0 EGAAHM O=C(Cc1ccc([O-])c(F)c1)N1CCC[C@@H](C(=O)c2cccs2)C1 ZINC001772706486 1441417205 /nfs/dbraw/zinc/41/72/05/1441417205.db2.gz SFLXZFUSMZQIFW-CYBMUJFWSA-N -1 3 347.411 3.257 50 0 EGAAHM CCSc1nnc([N-]C(=O)c2csc(-n3cccc3)n2)s1 ZINC000038490415 202138955 /nfs/dbraw/zinc/13/89/55/202138955.db2.gz YACTUASNPJCENE-UHFFFAOYSA-N -1 3 337.455 3.150 50 0 EGAAHM O=C(Nc1nc(-c2cccnc2)cs1)c1cc(-c2ccco2)[n-]n1 ZINC000030564796 202197613 /nfs/dbraw/zinc/19/76/13/202197613.db2.gz HWIYFURAOZUCQO-UHFFFAOYSA-N -1 3 337.364 3.441 50 0 EGAAHM O=C(Nc1nc(-c2cccnc2)cs1)c1cc(-c2ccco2)n[n-]1 ZINC000030564796 202197615 /nfs/dbraw/zinc/19/76/15/202197615.db2.gz HWIYFURAOZUCQO-UHFFFAOYSA-N -1 3 337.364 3.441 50 0 EGAAHM COC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OC)cc2[O-])cc1 ZINC000008566623 201363655 /nfs/dbraw/zinc/36/36/55/201363655.db2.gz DNROKXBEUNUVPV-UHFFFAOYSA-N -1 3 340.335 3.370 50 0 biogenic EGAAHM COc1cccc([C@H](c2sc3ncnn3c2[O-])N2CCCCC2)c1 ZINC000022609769 212310315 /nfs/dbraw/zinc/31/03/15/212310315.db2.gz CPGOEMWYRDVCAT-CQSZACIVSA-N -1 3 344.440 3.080 50 0 EGAAHM CN(C(=O)c1ccccc1[O-])[C@H]1CCCN(CCc2ccccc2)C1 ZINC000072145571 203170184 /nfs/dbraw/zinc/17/01/84/203170184.db2.gz NUGZMTQDUPIQIL-SFHVURJKSA-N -1 3 338.451 3.171 50 0 EGAAHM O=C(c1cccc([O-])c1)N1CCC([C@H](O)CCc2ccccc2)CC1 ZINC000077406531 203385934 /nfs/dbraw/zinc/38/59/34/203385934.db2.gz ZQFMGZKRXBWXJY-HXUWFJFHSA-N -1 3 339.435 3.238 50 0 EGAAHM O=C(c1ccncc1)N1NC(C2CCCCC2)=C[C@]1([O-])C(F)(F)F ZINC000000355604 296273071 /nfs/dbraw/zinc/27/30/71/296273071.db2.gz JDFYKIXWHRGGGL-HNNXBMFYSA-N -1 3 341.333 3.115 50 0 EGAAHM O=C([O-])c1cccnc1CN1CCCC[C@@H]1CCc1ccccn1 ZINC000065458795 304272099 /nfs/dbraw/zinc/27/20/99/304272099.db2.gz AXBXKEVYRKJZAJ-MRXNPFEDSA-N -1 3 325.412 3.162 50 0 EGAAHM CC[C@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(F)cc1 ZINC000006555345 276565026 /nfs/dbraw/zinc/56/50/26/276565026.db2.gz DPJBQLZWZOXUEU-LKFCYVNXSA-N -1 3 335.404 3.474 50 0 EGAAHM CC1(C)C(=O)O[C@@H](c2cc(Br)ccc2[O-])C(C)(C)C1=O ZINC000000092767 452504494 /nfs/dbraw/zinc/50/44/94/452504494.db2.gz FALXWBHDCZBZFG-NSHDSACASA-N -1 3 341.201 3.374 50 0 EGAAHM O=C(CCc1ccccc1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000000196595 452532960 /nfs/dbraw/zinc/53/29/60/452532960.db2.gz FUUFLJBWJXJVSS-XJKSGUPXSA-N -1 3 340.345 3.259 50 0 EGAAHM CCN1CCN(c2nc(-c3ccccc3[O-])nc3ccccc32)CC1 ZINC000000309978 452560981 /nfs/dbraw/zinc/56/09/81/452560981.db2.gz UOSDXNDDELWQEK-UHFFFAOYSA-N -1 3 334.423 3.144 50 0 EGAAHM CCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000000358496 452570637 /nfs/dbraw/zinc/57/06/37/452570637.db2.gz FLAXDIIQEIABJC-UHFFFAOYSA-N -1 3 348.424 3.235 50 0 EGAAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)C2CC2)cc1 ZINC000001926720 452680429 /nfs/dbraw/zinc/68/04/29/452680429.db2.gz GIWUJXYYKOPLJT-UHFFFAOYSA-N -1 3 344.436 3.453 50 0 EGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(-n3cccc3)cc2)cc1 ZINC000003997381 452787367 /nfs/dbraw/zinc/78/73/67/452787367.db2.gz ZOLHTIXDWSGWAP-UHFFFAOYSA-N -1 3 328.393 3.287 50 0 EGAAHM COc1ccc(-c2oncc2-c2ccc3c(c2)OCCO3)c([O-])c1 ZINC000004025976 452790585 /nfs/dbraw/zinc/79/05/85/452790585.db2.gz OSWLTZMTCWQHCK-UHFFFAOYSA-N -1 3 325.320 3.494 50 0 biogenic EGAAHM CC[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)c1ccc(C)o1)N2 ZINC000004603962 452811202 /nfs/dbraw/zinc/81/12/02/452811202.db2.gz WQOZJUIJBZIIPZ-HFAKWTLXSA-N -1 3 344.333 3.477 50 0 EGAAHM O=C(c1ccncc1)N1NC2=C(CCCCCC2)[C@]1([O-])C(F)(F)F ZINC000004675588 452813228 /nfs/dbraw/zinc/81/32/28/452813228.db2.gz VBBKZCPPGKMIGZ-WFASDCNBSA-N -1 3 341.333 3.115 50 0 EGAAHM CCc1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)CC)cc1 ZINC000004841918 452821461 /nfs/dbraw/zinc/82/14/61/452821461.db2.gz SUJZJWQTLXNJSP-UHFFFAOYSA-N -1 3 332.425 3.263 50 0 EGAAHM CCC[C@H](C)[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000005060832 452833484 /nfs/dbraw/zinc/83/34/84/452833484.db2.gz OWMFQXREPRYXPW-QMMMGPOBSA-N -1 3 326.245 3.469 50 0 EGAAHM Cc1ccc(NC(=O)c2ccc(-n3cnnc3)cc2Cl)c([O-])c1 ZINC000006702790 452973875 /nfs/dbraw/zinc/97/38/75/452973875.db2.gz GHMAMSDFQCRLRR-UHFFFAOYSA-N -1 3 328.759 3.187 50 0 EGAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)CCC(=O)N3)cc1C ZINC000017010230 453626347 /nfs/dbraw/zinc/62/63/47/453626347.db2.gz JJJUDFWUAGQTIU-UHFFFAOYSA-N -1 3 344.436 3.297 50 0 EGAAHM CN(Cc1ccccc1)c1ncccc1CNC(=O)c1ccc([O-])cc1 ZINC000067954766 453983486 /nfs/dbraw/zinc/98/34/86/453983486.db2.gz MACCYICHSUBGLD-UHFFFAOYSA-N -1 3 347.418 3.354 50 0 EGAAHM O=S(=O)([N-]Cc1ccccc1)c1ccc(Br)cc1F ZINC000068740854 454048415 /nfs/dbraw/zinc/04/84/15/454048415.db2.gz HTKPIOUBCNPGCF-UHFFFAOYSA-N -1 3 344.205 3.067 50 0 EGAAHM COc1ccc(CN(Cc2ccccc2)C[C@@H](C)CO)cc1C(=O)[O-] ZINC000063832661 454453415 /nfs/dbraw/zinc/45/34/15/454453415.db2.gz ZXQQWPSIGYUPGL-OAHLLOKOSA-N -1 3 343.423 3.024 50 0 EGAAHM COc1ccc(C(=O)N2CCC(c3nccn3C(C)C)CC2)c([O-])c1 ZINC000091986372 454500046 /nfs/dbraw/zinc/50/00/46/454500046.db2.gz PSQUSWYJXYSAHF-UHFFFAOYSA-N -1 3 343.427 3.198 50 0 EGAAHM O=C(c1cnc(C2CC2)[n-]c1=O)N1CC[C@H](c2ccccc2Cl)C1 ZINC000426490418 457841553 /nfs/dbraw/zinc/84/15/53/457841553.db2.gz FUZMBMXBILHYJL-LBPRGKRZSA-N -1 3 343.814 3.343 50 0 EGAAHM Cc1cc2oc(=O)cc(CNc3ccccc3-c3nnn[n-]3)c2cc1C ZINC000065501173 1292080552 /nfs/dbraw/zinc/08/05/52/1292080552.db2.gz QAINBSPMKYDYND-UHFFFAOYSA-N -1 3 347.378 3.202 50 0 EGAAHM Cc1cc2oc(=O)cc(CNc3ccccc3-c3nn[n-]n3)c2cc1C ZINC000065501173 1292080557 /nfs/dbraw/zinc/08/05/57/1292080557.db2.gz QAINBSPMKYDYND-UHFFFAOYSA-N -1 3 347.378 3.202 50 0 EGAAHM O=C(OCc1cc(-c2ccco2)on1)c1cc(-c2ccco2)n[n-]1 ZINC000038767698 202148763 /nfs/dbraw/zinc/14/87/63/202148763.db2.gz DYUKLWKOYYJMTB-UHFFFAOYSA-N -1 3 325.280 3.275 50 0 EGAAHM O=C(OCc1cc(-c2ccco2)on1)c1cc(-c2ccco2)[n-]n1 ZINC000038767698 202148766 /nfs/dbraw/zinc/14/87/66/202148766.db2.gz DYUKLWKOYYJMTB-UHFFFAOYSA-N -1 3 325.280 3.275 50 0 EGAAHM O=C(Nc1ccccc1[O-])C(=O)NC(c1ccccc1)c1ccccc1 ZINC000036359201 202322718 /nfs/dbraw/zinc/32/27/18/202322718.db2.gz FRDATNMUSYPWGF-UHFFFAOYSA-N -1 3 346.386 3.237 50 0 EGAAHM Cc1cc(=O)[n-]c(CCn2ccnc2-c2cc3ccccc3s2)n1 ZINC000071738898 203105094 /nfs/dbraw/zinc/10/50/94/203105094.db2.gz WPNVOJSKOBJYEI-UHFFFAOYSA-N -1 3 336.420 3.399 50 0 EGAAHM CN(C)Cc1ccc([C@@H]2CCCCN2C(=O)c2ncccc2[O-])cc1 ZINC000077378612 203384366 /nfs/dbraw/zinc/38/43/66/203384366.db2.gz YOEHOFQNIGAAEZ-KRWDZBQOSA-N -1 3 339.439 3.216 50 0 EGAAHM COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2[O-])c(OC)c1 ZINC000000057770 206371875 /nfs/dbraw/zinc/37/18/75/206371875.db2.gz LJVMNMMAZVWXPY-UHFFFAOYSA-N -1 3 328.320 3.191 50 0 EGAAHM O=C(c1ccccc1)N1NC2=C(CCCCC2)[C@@]1([O-])C(F)(F)F ZINC000000052085 296260272 /nfs/dbraw/zinc/26/02/72/296260272.db2.gz UHCAROJGZXBMAL-SWLSCSKDSA-N -1 3 326.318 3.330 50 0 EGAAHM Cc1ccccc1C(=O)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000000435981 452590511 /nfs/dbraw/zinc/59/05/11/452590511.db2.gz RVSLVTNIQPRTDP-WFASDCNBSA-N -1 3 326.318 3.248 50 0 EGAAHM CC(C)C([N-]S(=O)(=O)c1ccc(Br)s1)C(C)C ZINC000000479469 452604028 /nfs/dbraw/zinc/60/40/28/452604028.db2.gz MDUGXTBQJBTFQW-UHFFFAOYSA-N -1 3 340.308 3.470 50 0 EGAAHM O=C([N-]c1snnc1C(=O)NC1CCCCC1)Nc1ccccc1 ZINC000001417010 452661933 /nfs/dbraw/zinc/66/19/33/452661933.db2.gz KYFZLNXSNGZIOY-UHFFFAOYSA-N -1 3 345.428 3.245 50 0 EGAAHM Cc1c([O-])ccc2c(C)c(CCC(=O)N3CCCCC3)c(=O)oc12 ZINC000004743339 452817058 /nfs/dbraw/zinc/81/70/58/452817058.db2.gz RWVJOZBKOLWKRR-UHFFFAOYSA-N -1 3 329.396 3.061 50 0 EGAAHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2cc(C)ccc2C)cc1 ZINC000004843069 452821040 /nfs/dbraw/zinc/82/10/40/452821040.db2.gz JFPUNSSBTTYFAY-UHFFFAOYSA-N -1 3 332.425 3.317 50 0 EGAAHM CC[C@@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(OC)cc1 ZINC000005686569 452896297 /nfs/dbraw/zinc/89/62/97/452896297.db2.gz XYMADIDIUUJTAM-MEBBXXQBSA-N -1 3 347.440 3.343 50 0 EGAAHM CCOc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3C(C)C)cc1 ZINC000006554346 452954674 /nfs/dbraw/zinc/95/46/74/452954674.db2.gz DHZZMIICUCAUQN-OAHLLOKOSA-N -1 3 347.440 3.343 50 0 EGAAHM COc1ccccc1Cc1nnc([N-]C(=O)c2cccs2)s1 ZINC000006729091 452977869 /nfs/dbraw/zinc/97/78/69/452977869.db2.gz NCSYAHBRJFHBOW-UHFFFAOYSA-N -1 3 331.422 3.451 50 0 EGAAHM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N3)cc1 ZINC000009572762 453257924 /nfs/dbraw/zinc/25/79/24/453257924.db2.gz CTBRWBIFQLSARP-UHFFFAOYSA-N -1 3 344.436 3.280 50 0 EGAAHM CCOc1cccc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(C)c2)c1 ZINC000013612242 453474347 /nfs/dbraw/zinc/47/43/47/453474347.db2.gz VPOOTOMOQWUSQL-UHFFFAOYSA-N -1 3 348.424 3.018 50 0 EGAAHM CC(C)c1nnsc1CN1C[C@@H](c2cccc(F)c2)[C@H](C(=O)[O-])C1 ZINC000092046469 454507706 /nfs/dbraw/zinc/50/77/06/454507706.db2.gz AOWHIOVFXAAZQJ-UONOGXRCSA-N -1 3 349.431 3.101 50 0 EGAAHM O=C([N-]c1cc(F)ccc1F)c1ncn(-c2ccc(F)c(F)c2)n1 ZINC000252493941 455813667 /nfs/dbraw/zinc/81/36/67/455813667.db2.gz NGWCLZXRGRETAM-UHFFFAOYSA-N -1 3 336.248 3.076 50 0 EGAAHM CC(C)Sc1cccc(-c2nnc([N-]C(=O)c3cnccn3)o2)c1 ZINC000056906050 214394095 /nfs/dbraw/zinc/39/40/95/214394095.db2.gz IYDVQZZOCNWVCS-UHFFFAOYSA-N -1 3 341.396 3.279 50 0 EGAAHM O=C(CCCc1c[nH]c2ccccc12)Nc1nnc(C(F)(F)F)[n-]1 ZINC000029388674 202185521 /nfs/dbraw/zinc/18/55/21/202185521.db2.gz ULMHDMPLIBSPKS-UHFFFAOYSA-N -1 3 337.305 3.266 50 0 EGAAHM O=C(CCCc1c[nH]c2ccccc12)Nc1nc(C(F)(F)F)n[n-]1 ZINC000029388674 202185523 /nfs/dbraw/zinc/18/55/23/202185523.db2.gz ULMHDMPLIBSPKS-UHFFFAOYSA-N -1 3 337.305 3.266 50 0 EGAAHM Cc1c[nH]nc1C1CCN(CCCOc2ccc(C(=O)[O-])cc2)CC1 ZINC000244884134 243096384 /nfs/dbraw/zinc/09/63/84/243096384.db2.gz YGAWLMKCIMDLTH-UHFFFAOYSA-N -1 3 343.427 3.065 50 0 EGAAHM O=C(N[C@H]1C[C@@H](c2cc(=O)[n-]cn2)C1)c1c(Cl)cccc1Cl ZINC000253535374 244009269 /nfs/dbraw/zinc/00/92/69/244009269.db2.gz VXDJEEHGWJVKQX-DTORHVGOSA-N -1 3 338.194 3.165 50 0 EGAAHM COc1ccc([C@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc1OC ZINC000102742407 204048444 /nfs/dbraw/zinc/04/84/44/204048444.db2.gz JANZYYBDRKRATP-OAHLLOKOSA-N -1 3 342.355 3.322 50 0 EGAAHM O=C(c1cccc(F)c1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000000794367 296251385 /nfs/dbraw/zinc/25/13/85/296251385.db2.gz YXKVLCLABXMZTO-SMDDNHRTSA-N -1 3 330.281 3.079 50 0 EGAAHM CCOc1cccc2cc(C(=O)[N-]c3nnc(-c4ccno4)o3)oc21 ZINC000012234644 207081376 /nfs/dbraw/zinc/08/13/76/207081376.db2.gz ABGSOYUPXHCYAV-UHFFFAOYSA-N -1 3 340.295 3.122 50 0 EGAAHM CC(C)c1nc(CCNC(=O)c2cc(C(C)(C)C)nc(=O)[n-]2)cs1 ZINC000299759521 258076420 /nfs/dbraw/zinc/07/64/20/258076420.db2.gz TZRNMVMEIJJWAX-UHFFFAOYSA-N -1 3 348.472 3.032 50 0 EGAAHM O=C(c1ccc(F)cc1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000000280680 280185818 /nfs/dbraw/zinc/18/58/18/280185818.db2.gz MVENELXYOKKQIK-SMDDNHRTSA-N -1 3 330.281 3.079 50 0 EGAAHM CC1CCN([C@@H](c2sc3ncnn3c2[O-])c2cccc(F)c2)CC1 ZINC000022609520 281835628 /nfs/dbraw/zinc/83/56/28/281835628.db2.gz BEPYXCIZEYFPEF-CQSZACIVSA-N -1 3 346.431 3.457 50 0 EGAAHM COc1ccc(Cl)cc1C(=O)[N-]c1nnc(C(F)(F)F)s1 ZINC000000306386 452558426 /nfs/dbraw/zinc/55/84/26/452558426.db2.gz GQOWLAIZUKOJJK-UHFFFAOYSA-N -1 3 337.710 3.471 50 0 EGAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 ZINC000000581546 452628521 /nfs/dbraw/zinc/62/85/21/452628521.db2.gz VBUWELDCAQXFOQ-UHFFFAOYSA-N -1 3 327.789 3.158 50 0 EGAAHM Cc1c([N-]C(=O)c2c(F)cccc2F)c(=O)n(-c2ccccc2)n1C ZINC000001465877 452665346 /nfs/dbraw/zinc/66/53/46/452665346.db2.gz ROXKIOXLFPDJBR-UHFFFAOYSA-N -1 3 343.333 3.015 50 0 EGAAHM COC(=O)c1sccc1[N-]C(=O)c1ccc(Br)o1 ZINC000002757009 452720216 /nfs/dbraw/zinc/72/02/16/452720216.db2.gz AAVMFXCTHZZIFE-UHFFFAOYSA-N -1 3 330.159 3.143 50 0 EGAAHM COc1cc(Cl)ccc1NC(=O)c1c(O)nc2ccccc2c1[O-] ZINC000003876793 452786591 /nfs/dbraw/zinc/78/65/91/452786591.db2.gz GKYUHTLNRNRQLU-UHFFFAOYSA-N -1 3 344.754 3.148 50 0 EGAAHM COc1ccc(NC(=O)c2cc(-c3ccccc3[O-])on2)c(OC)c1 ZINC000003908583 452788102 /nfs/dbraw/zinc/78/81/02/452788102.db2.gz JTMXZVKUTVITJG-UHFFFAOYSA-N -1 3 340.335 3.317 50 0 EGAAHM Cc1cc2c(ncnc2SCC(=O)Nc2ccccc2[O-])s1 ZINC000004488364 452804849 /nfs/dbraw/zinc/80/48/49/452804849.db2.gz XOFBWBVLHITKEA-UHFFFAOYSA-N -1 3 331.422 3.436 50 0 EGAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1NC(C)=O ZINC000006703431 452973662 /nfs/dbraw/zinc/97/36/62/452973662.db2.gz HICXSBIAXJHOQH-UHFFFAOYSA-N -1 3 348.424 3.153 50 0 EGAAHM CCc1c(C(=O)[N-]c2c(F)cccc2F)nnn1-c1ccccc1 ZINC000008715167 453226692 /nfs/dbraw/zinc/22/66/92/453226692.db2.gz DYEIOIMKZWNHPD-UHFFFAOYSA-N -1 3 328.322 3.360 50 0 EGAAHM Cc1cc(C(=O)[N-]c2nc(-c3ccc4c(c3)OCO4)cs2)on1 ZINC000012422392 453362394 /nfs/dbraw/zinc/36/23/94/453362394.db2.gz YEJHNXRGFLPPTK-UHFFFAOYSA-N -1 3 329.337 3.088 50 0 EGAAHM COc1ccc(OC)c(NC(=O)c2c[n-]c3ccc(F)cc3c2=O)c1 ZINC000013686683 453480001 /nfs/dbraw/zinc/48/00/01/453480001.db2.gz TXEMTMYZFOAILB-UHFFFAOYSA-N -1 3 342.326 3.349 50 0 EGAAHM COc1ccc(OC)c(NC(=O)c2cnc3ccc(F)cc3c2[O-])c1 ZINC000013686683 453480011 /nfs/dbraw/zinc/48/00/11/453480011.db2.gz TXEMTMYZFOAILB-UHFFFAOYSA-N -1 3 342.326 3.349 50 0 EGAAHM COc1cc2ncc(C(=O)c3ccc(C)c(C)c3)c([O-])c2cc1OC ZINC000067340924 453922771 /nfs/dbraw/zinc/92/27/71/453922771.db2.gz GIERGRUJAQFOAX-UHFFFAOYSA-N -1 3 337.375 3.393 50 0 EGAAHM CCc1cccc(OCCCN(C)C(=O)c2ccc3n[n-]nc3c2)c1 ZINC000055211386 453970179 /nfs/dbraw/zinc/97/01/79/453970179.db2.gz SLBKZBUWICGDTJ-UHFFFAOYSA-N -1 3 338.411 3.061 50 0 EGAAHM COc1c(C)cnc(CN2CC[C@H](c3ccccc3C(=O)[O-])C2)c1C ZINC000072133246 454272299 /nfs/dbraw/zinc/27/22/99/454272299.db2.gz JKZNQAGWIHIXFE-HNNXBMFYSA-N -1 3 340.423 3.395 50 0 EGAAHM CCCc1nnsc1C(=O)[N-]c1cc(C)c(C(=O)OCC)s1 ZINC000253471451 455849567 /nfs/dbraw/zinc/84/95/67/455849567.db2.gz CQLDBTSEIUJZNF-UHFFFAOYSA-N -1 3 339.442 3.290 50 0 EGAAHM Cc1ccccc1-c1cc(O)c2c(c1)CN([C@@H](C)C(=O)[O-])CCO2 ZINC000067714167 1292170134 /nfs/dbraw/zinc/17/01/34/1292170134.db2.gz OZYQBNKTSVGJTB-ZDUSSCGKSA-N -1 3 327.380 3.035 50 0 EGAAHM O=C(Cc1ccc([O-])c(F)c1)N1CCC[C@H](C(=O)c2cccs2)C1 ZINC001772706494 1441417106 /nfs/dbraw/zinc/41/71/06/1441417106.db2.gz 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Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1C ZINC000000359128 452570084 /nfs/dbraw/zinc/57/00/84/452570084.db2.gz ONZDEIRUGOHYSG-UHFFFAOYSA-N -1 3 344.436 3.453 50 0 EGAAHM CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000000371849 452573891 /nfs/dbraw/zinc/57/38/91/452573891.db2.gz UOVREBVLJWDSTB-UHFFFAOYSA-N -1 3 334.441 3.342 50 0 EGAAHM CCN(CCO)C(=O)C[C@H](c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000000615936 452633385 /nfs/dbraw/zinc/63/33/85/452633385.db2.gz XSVAJXUWLGSBIN-MRXNPFEDSA-N -1 3 347.842 3.408 50 0 EGAAHM Cc1c(Cl)cccc1NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000004742461 452817095 /nfs/dbraw/zinc/81/70/95/452817095.db2.gz DRVRNTNLDFDNGY-UHFFFAOYSA-N -1 3 338.816 3.272 50 0 EGAAHM CC[C@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1ccc(OC)cc1 ZINC000005686607 452895526 /nfs/dbraw/zinc/89/55/26/452895526.db2.gz XYMADIDIUUJTAM-BONVTDFDSA-N -1 3 347.440 3.343 50 0 EGAAHM Cc1cc(C)cc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(C)c2)c1 ZINC000010370354 453290116 /nfs/dbraw/zinc/29/01/16/453290116.db2.gz 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454570814 /nfs/dbraw/zinc/57/08/14/454570814.db2.gz AXBXKEVYRKJZAJ-INIZCTEOSA-N -1 3 325.412 3.162 50 0 EGAAHM Cc1cc(C)nc(CN(C)CCCOc2ccc(C(=O)[O-])cc2)c1 ZINC000252500979 455815704 /nfs/dbraw/zinc/81/57/04/455815704.db2.gz UAQOOWIBYYGLKU-UHFFFAOYSA-N -1 3 328.412 3.298 50 0 EGAAHM Cc1c(Cl)ccc(S(=O)(=O)[N-]Cc2ccncc2)c1Cl ZINC000004414310 210189832 /nfs/dbraw/zinc/18/98/32/210189832.db2.gz YIJPAYOASFDVMX-UHFFFAOYSA-N -1 3 331.224 3.175 50 0 EGAAHM CC(=O)C(Sc1cc(C)nc2c(-c3ccccc3)cnn21)=C(C)[O-] ZINC000101180718 219118492 /nfs/dbraw/zinc/11/84/92/219118492.db2.gz QNXNCJAKLZQAQL-UHFFFAOYSA-N -1 3 339.420 3.343 50 0 EGAAHM Cc1cc(CN2CCC(C(=O)[O-])(n3ccc(C(C)C)n3)CC2)oc1C ZINC000072425357 216215334 /nfs/dbraw/zinc/21/53/34/216215334.db2.gz HZSBMIRHUYYUJV-UHFFFAOYSA-N -1 3 345.443 3.292 50 0 EGAAHM COc1cccc(-c2oc3c(ccc(OC)c3OC)c(=O)c2[O-])c1 ZINC000012359428 211356154 /nfs/dbraw/zinc/35/61/54/211356154.db2.gz QJFQLNMOCUCXPY-UHFFFAOYSA-N -1 3 328.320 3.191 50 0 EGAAHM COC(=O)c1cccc([N-]S(=O)(=O)Cc2ccc(Cl)cc2)c1 ZINC000009695020 211116748 /nfs/dbraw/zinc/11/67/48/211116748.db2.gz HEPPEYYWHMDEOH-UHFFFAOYSA-N -1 3 339.800 3.069 50 0 EGAAHM CCn1cc(CN2CCC[C@H](c3ccc(C(=O)[O-])cc3)C2)c(C)n1 ZINC000095392068 218323459 /nfs/dbraw/zinc/32/34/59/218323459.db2.gz GGAZSYKLEWJGSD-KRWDZBQOSA-N -1 3 327.428 3.289 50 0 EGAAHM O=C(Nc1ccc(Br)cc1)C(=S)[N-]C1CCCC1 ZINC000004833008 210291555 /nfs/dbraw/zinc/29/15/55/210291555.db2.gz JCXTZZFOIULNDI-UHFFFAOYSA-N -1 3 327.247 3.247 50 0 EGAAHM O=C(Nc1ccc(Oc2ccc3c(c2)C(=O)[N-]C3=O)cc1)c1ccco1 ZINC000004825581 210288999 /nfs/dbraw/zinc/28/89/99/210288999.db2.gz FNJKTHQNLSWOGU-UHFFFAOYSA-N -1 3 348.314 3.208 50 0 EGAAHM CCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000004778347 210276914 /nfs/dbraw/zinc/27/69/14/210276914.db2.gz YYGMLRNQYWZHDR-UHFFFAOYSA-N -1 3 338.360 3.195 50 0 EGAAHM Cc1cccc(C(=O)N2NC3=C(CCCC3)[C@]2([O-])C(F)(F)F)c1 ZINC000000302363 452556830 /nfs/dbraw/zinc/55/68/30/452556830.db2.gz 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453627493 /nfs/dbraw/zinc/62/74/93/453627493.db2.gz MKXKIENFVBHMLM-UHFFFAOYSA-N -1 3 327.837 3.127 50 0 EGAAHM CC1=NN(C(=O)c2cccc(C)c2[O-])[C@@](O)(c2ccc(Cl)cc2)C1 ZINC000022147688 453687338 /nfs/dbraw/zinc/68/73/38/453687338.db2.gz QBPDBUMSIFDURO-SFHVURJKSA-N -1 3 344.798 3.421 50 0 EGAAHM O=c1[n-]n(C2CCCC2)c2c1[C@@H](c1cccc(O)c1)SCC(=O)N2 ZINC000095477537 454220320 /nfs/dbraw/zinc/22/03/20/454220320.db2.gz WUUKJBKCHMTPHI-OAHLLOKOSA-N -1 3 345.424 3.421 50 0 EGAAHM Cc1nc(-n2cccc2)sc1C(=O)[N-]c1nnc(C2CC2)s1 ZINC000061718178 454352439 /nfs/dbraw/zinc/35/24/39/454352439.db2.gz QUVIRJISKCSBPL-UHFFFAOYSA-N -1 3 331.426 3.223 50 0 EGAAHM CC(=O)Nc1ccc(-n2ccc(-c3cc(Cl)ccc3[O-])n2)cn1 ZINC000065462284 454571817 /nfs/dbraw/zinc/57/18/17/454571817.db2.gz XEYISXWOVKODKY-UHFFFAOYSA-N -1 3 328.759 3.252 50 0 EGAAHM CC(C)Oc1ccccc1[C@H](C(=O)[O-])N1CCN(C2CCCC2)CC1 ZINC000095377148 1292945552 /nfs/dbraw/zinc/94/55/52/1292945552.db2.gz GCEUAQYVOMJTPT-LJQANCHMSA-N -1 3 346.471 3.160 50 0 EGAAHM Cc1nc(CNC(=O)[C@@]2(c3ccccc3)CC23CCCC3)cc(=O)[n-]1 ZINC001704351980 1416453213 /nfs/dbraw/zinc/45/32/13/1416453213.db2.gz VANUINXYEVBAOX-FQEVSTJZSA-N -1 3 337.423 3.009 50 0 EGAAHM Cc1ccccc1CN(CCN(C)C)Cc1ccccc1C(=O)[O-] ZINC000055393496 214318098 /nfs/dbraw/zinc/31/80/98/214318098.db2.gz IPEBZVYKLCCPCF-UHFFFAOYSA-N -1 3 326.440 3.257 50 0 EGAAHM O=C([N-]c1nnc(-c2ccc(Cl)cc2Cl)o1)c1cnccn1 ZINC000056906061 214394580 /nfs/dbraw/zinc/39/45/80/214394580.db2.gz BTHSBMMICLZDNH-UHFFFAOYSA-N -1 3 336.138 3.086 50 0 EGAAHM O=C1OCc2cc([N-]S(=O)(=O)/C=C/c3ccc(Cl)cc3)ccc21 ZINC000098064839 219076607 /nfs/dbraw/zinc/07/66/07/219076607.db2.gz DJLZRPHSKGKUIF-BQYQJAHWSA-N -1 3 349.795 3.423 50 0 EGAAHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(OC)cc2)N1 ZINC000004265745 210155558 /nfs/dbraw/zinc/15/55/58/210155558.db2.gz CHSFOOZWPNMOOD-OAHLLOKOSA-N -1 3 344.333 3.338 50 0 EGAAHM CCCCC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccc([O-])cc2)N1 ZINC000004009336 210100749 /nfs/dbraw/zinc/10/07/49/210100749.db2.gz 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/nfs/dbraw/zinc/00/00/35/218000035.db2.gz IXWWJYHLFVAYIG-KRWDZBQOSA-N -1 3 341.835 3.434 50 0 EGAAHM COc1ccc(F)cc1S(=O)(=O)[N-][C@H](C)CCc1ccccc1 ZINC000010302094 211161460 /nfs/dbraw/zinc/16/14/60/211161460.db2.gz BMAKXTFWZVGMRX-CYBMUJFWSA-N -1 3 337.416 3.134 50 0 EGAAHM CC(=O)Cc1nsc([N-]C(=O)c2oc3ccc(C)cc3c2C)n1 ZINC000005032612 210368192 /nfs/dbraw/zinc/36/81/92/210368192.db2.gz ZZCXGEGYZBBTSX-UHFFFAOYSA-N -1 3 329.381 3.285 50 0 EGAAHM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1C ZINC000000619304 301180572 /nfs/dbraw/zinc/18/05/72/301180572.db2.gz FXPVZPOVGNKJBR-UHFFFAOYSA-N -1 3 333.409 3.450 50 0 EGAAHM Cc1ccccc1-n1ncc2c3nnc(-c4ccccc4[O-])n3cnc21 ZINC000005245131 452851460 /nfs/dbraw/zinc/85/14/60/452851460.db2.gz NGOGSVHYBPQPPR-UHFFFAOYSA-N -1 3 342.362 3.144 50 0 EGAAHM CCS(=O)(=O)[N-]c1c(C)nn(Cc2c(F)cccc2Cl)c1C ZINC000006502324 452948264 /nfs/dbraw/zinc/94/82/64/452948264.db2.gz MMXHZIDRWIPDEK-UHFFFAOYSA-N -1 3 345.827 3.102 50 0 EGAAHM CCCc1cc(=O)n2nc(NCc3c(F)cccc3Cl)[n-]c2n1 ZINC000008628385 453219332 /nfs/dbraw/zinc/21/93/32/453219332.db2.gz ZBFLLRBQMRBYDZ-UHFFFAOYSA-N -1 3 335.770 3.187 50 0 EGAAHM CCS(=O)(=O)[N-]c1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1 ZINC000013648190 453478779 /nfs/dbraw/zinc/47/87/79/453478779.db2.gz BLTVNJVQNPPKPN-CYBMUJFWSA-N -1 3 344.436 3.040 50 0 EGAAHM Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1[N-]S(C)(=O)=O ZINC000014223325 453521291 /nfs/dbraw/zinc/52/12/91/453521291.db2.gz YSDFMQAOJRKORS-UHFFFAOYSA-N -1 3 348.255 3.227 50 0 EGAAHM CC1=NN(C(=O)c2cccc(C)c2[O-])[C@](O)(c2ccc(Cl)cc2)C1 ZINC000022147693 453687777 /nfs/dbraw/zinc/68/77/77/453687777.db2.gz QBPDBUMSIFDURO-GOSISDBHSA-N -1 3 344.798 3.421 50 0 EGAAHM O=C(Nc1nc2nc(-c3ccccc3)oc2c(=O)[n-]1)c1cccs1 ZINC000041154721 453958598 /nfs/dbraw/zinc/95/85/98/453958598.db2.gz CQQQCZDCRURUJM-UHFFFAOYSA-N -1 3 338.348 3.304 50 0 EGAAHM Cc1nccn1CC[C@H]1CCCCN1C(=O)c1ccc(C)cc1[O-] ZINC000077356184 454096595 /nfs/dbraw/zinc/09/65/95/454096595.db2.gz ZHUPYGYTSBKBPO-MRXNPFEDSA-N -1 3 327.428 3.291 50 0 EGAAHM Cc1noc(C)c1[C@@H]1CC(=O)Nc2c1c(=O)[n-]n2C1CCCCC1 ZINC000071280126 454203374 /nfs/dbraw/zinc/20/33/74/454203374.db2.gz JRIMYSKIXQJSSL-LBPRGKRZSA-N -1 3 330.388 3.410 50 0 EGAAHM CC(C)n1ccnc1[C@H]1CCCN(C(=O)Cc2ccc([O-])c(F)c2)C1 ZINC000095504339 454223747 /nfs/dbraw/zinc/22/37/47/454223747.db2.gz GEJPVKGWJIJQPX-HNNXBMFYSA-N -1 3 345.418 3.257 50 0 EGAAHM CC[C@]1(C(=O)[O-])CCCN(Cc2cnn(-c3cccc(C)c3)c2)C1 ZINC000091320799 454428063 /nfs/dbraw/zinc/42/80/63/454428063.db2.gz YPHQQQLVJBSUIY-IBGZPJMESA-N -1 3 327.428 3.258 50 0 EGAAHM COC(=O)C[C@@H](c1ccsc1)c1oc2ccccc2c(=O)c1[O-] ZINC000253401324 455839897 /nfs/dbraw/zinc/83/98/97/455839897.db2.gz FNJTYLJVYHKHTN-LBPRGKRZSA-N -1 3 330.361 3.255 50 0 biogenic EGAAHM O=S(=O)([N-]Cc1cncc(-c2cccs2)c1)c1ccccc1F ZINC000225668511 456102784 /nfs/dbraw/zinc/10/27/84/456102784.db2.gz DFIAOPIJMQUSMP-UHFFFAOYSA-N -1 3 348.424 3.428 50 0 EGAAHM COc1cc(S(=O)(=O)[N-][C@@H]2CCCC[C@@H]2C)c(OC)cc1Cl 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CC[C@@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1ccccc1OC ZINC000009357313 286817501 /nfs/dbraw/zinc/81/75/01/286817501.db2.gz SFDRUSLZKZRGIW-BMIGLBTASA-N -1 3 347.440 3.343 50 0 EGAAHM CCCCCc1nnc([N-]C(=O)c2cccc3nccnc32)s1 ZINC000273234414 267002436 /nfs/dbraw/zinc/00/24/36/267002436.db2.gz SDWHIYOQMRKTPG-UHFFFAOYSA-N -1 3 327.413 3.466 50 0 EGAAHM Cn1cc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCCCC2)cn1 ZINC000079478260 279348373 /nfs/dbraw/zinc/34/83/73/279348373.db2.gz YYKIMEXCAJSTNC-AWEZNQCLSA-N -1 3 347.444 3.252 50 0 EGAAHM O=C(c1ccncc1)N1NC(C2CCCCC2)=C[C@@]1([O-])C(F)(F)F ZINC000000355608 452570730 /nfs/dbraw/zinc/57/07/30/452570730.db2.gz JDFYKIXWHRGGGL-OAHLLOKOSA-N -1 3 341.333 3.115 50 0 EGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(Cl)c2)cc1C ZINC000000479465 452604300 /nfs/dbraw/zinc/60/43/00/452604300.db2.gz LQBUBLRGCRHSQR-UHFFFAOYSA-N -1 3 341.816 3.466 50 0 EGAAHM CC(C)CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000000620935 452633865 /nfs/dbraw/zinc/63/38/65/452633865.db2.gz QMRLGAVMJRMKMO-UHFFFAOYSA-N -1 3 338.363 3.347 50 0 EGAAHM Cc1cc(Cl)ccc1NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000001063837 452644878 /nfs/dbraw/zinc/64/48/78/452644878.db2.gz DRHFSWPTGWDPME-UHFFFAOYSA-N -1 3 338.816 3.272 50 0 EGAAHM CC(C)c1nc2oc3c(nc[n-]c3=NN)c2c2c1COC(C)(C)C2 ZINC000002236570 452689898 /nfs/dbraw/zinc/68/98/98/452689898.db2.gz BRZSWNUZTWMNMX-UHFFFAOYSA-N -1 3 327.388 3.031 50 0 EGAAHM CCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1OC ZINC000016579200 453612493 /nfs/dbraw/zinc/61/24/93/453612493.db2.gz NMMWJEAEAPYUBX-UHFFFAOYSA-N -1 3 348.424 3.153 50 0 EGAAHM COc1ccc(Cl)cc1NC(=O)c1c(O)nc2ccccc2c1[O-] ZINC000018323030 453650550 /nfs/dbraw/zinc/65/05/50/453650550.db2.gz ALRYCYROWLKCPT-UHFFFAOYSA-N -1 3 344.754 3.148 50 0 EGAAHM O=S(=O)([N-]C1CCCCCC1)c1cc(-c2ccno2)cs1 ZINC000044901383 454125993 /nfs/dbraw/zinc/12/59/93/454125993.db2.gz BPQAORVSGDBRGG-UHFFFAOYSA-N -1 3 326.443 3.404 50 0 EGAAHM COc1cc(C(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)ccc1[O-] ZINC000071735717 454211177 /nfs/dbraw/zinc/21/11/77/454211177.db2.gz ULGTZGMDCJRIPA-KRWDZBQOSA-N -1 3 347.798 3.268 50 0 EGAAHM O=c1[n-]n(C2CCCC2)c2c1[C@H](c1ccc(O)cc1)SCC(=O)N2 ZINC000095474273 454219923 /nfs/dbraw/zinc/21/99/23/454219923.db2.gz DBYFHWWTEPTWBC-HNNXBMFYSA-N -1 3 345.424 3.421 50 0 EGAAHM O=C(Nc1nccs1)c1cc(=O)c(OCc2ccccc2)c[n-]1 ZINC000061718130 454352364 /nfs/dbraw/zinc/35/23/64/454352364.db2.gz ABYULQRGQJXCCO-UHFFFAOYSA-N -1 3 327.365 3.075 50 0 EGAAHM O=C([O-])c1cccnc1CN(Cc1ccccc1)[C@@H]1CCCC[C@H]1O ZINC000065385541 454557483 /nfs/dbraw/zinc/55/74/83/454557483.db2.gz GOJXGRDYVLUAGW-RTBURBONSA-N -1 3 340.423 3.086 50 0 EGAAHM O=c1cc(C(F)F)nc(-c2cccc(CN3CCCOCC3)c2)[n-]1 ZINC000023379526 212371837 /nfs/dbraw/zinc/37/18/37/212371837.db2.gz QWTUZAASESNGLB-UHFFFAOYSA-N -1 3 335.354 3.009 50 0 EGAAHM COc1ccc(CN(C)Cc2cc(C(C)(C)C)[nH]n2)cc1C(=O)[O-] ZINC000215773953 241144261 /nfs/dbraw/zinc/14/42/61/241144261.db2.gz ZKZXVSSGEYXEHI-UHFFFAOYSA-N -1 3 331.416 3.046 50 0 EGAAHM O=C([N-]c1cc(F)ccc1F)c1ncn(-c2ccc(Cl)cc2)n1 ZINC000019910799 212082590 /nfs/dbraw/zinc/08/25/90/212082590.db2.gz HQKMICDRWIMIPX-UHFFFAOYSA-N -1 3 334.713 3.451 50 0 EGAAHM CCC[C@@H]1CN(Cc2cnc(-c3cccs3)nc2)C[C@H]1C(=O)[O-] ZINC000091943330 218092574 /nfs/dbraw/zinc/09/25/74/218092574.db2.gz ULDFQYFCKACJFF-ZIAGYGMSSA-N -1 3 331.441 3.138 50 0 EGAAHM CN(C)c1ccc(CN2CCC[C@@H](c3ccc(C(=O)[O-])cc3)C2)cn1 ZINC000095367647 218300658 /nfs/dbraw/zinc/30/06/58/218300658.db2.gz QDJNZXAUHQVPTB-GOSISDBHSA-N -1 3 339.439 3.225 50 0 EGAAHM Cc1noc(C)c1S(=O)(=O)[N-]C(c1ccccc1)c1ccccc1 ZINC000004968818 210343547 /nfs/dbraw/zinc/34/35/47/210343547.db2.gz QVEHUCKENYWTAI-UHFFFAOYSA-N -1 3 342.420 3.359 50 0 EGAAHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccccc1 ZINC000004867748 210307238 /nfs/dbraw/zinc/30/72/38/210307238.db2.gz ILZJMQRUSLVKNL-UHFFFAOYSA-N -1 3 325.817 3.217 50 0 EGAAHM CCc1cccc(CC)c1NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000004756984 210271631 /nfs/dbraw/zinc/27/16/31/210271631.db2.gz IWAJKPDYXHZHLP-UHFFFAOYSA-N -1 3 346.452 3.435 50 0 EGAAHM CCc1cccc(NC(=O)N2CCC[C@H](c3cc(=O)[n-]c(C)n3)C2)c1 ZINC000299800522 258103802 /nfs/dbraw/zinc/10/38/02/258103802.db2.gz XEZZSCVQMMLDSU-HNNXBMFYSA-N -1 3 340.427 3.465 50 0 EGAAHM CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c([O-])c2c1 ZINC000004169872 452795623 /nfs/dbraw/zinc/79/56/23/452795623.db2.gz YTWMUDQWDLIVQW-UHFFFAOYSA-N -1 3 343.404 3.068 50 0 EGAAHM CCn1nc(C(=O)[N-]c2nnc(-c3cc4ccccc4o3)o2)cc1C ZINC000013703409 453482231 /nfs/dbraw/zinc/48/22/31/453482231.db2.gz DIAWNPUJIFFFMG-UHFFFAOYSA-N -1 3 337.339 3.260 50 0 EGAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N3C)cc1 ZINC000017113702 453629275 /nfs/dbraw/zinc/62/92/75/453629275.db2.gz VRLJAOMSDBADOE-UHFFFAOYSA-N -1 3 344.436 3.130 50 0 EGAAHM CCN1c2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2CC1=O ZINC000017289023 453632113 /nfs/dbraw/zinc/63/21/13/453632113.db2.gz OXDJNQHBRWHXHV-UHFFFAOYSA-N -1 3 344.436 3.013 50 0 EGAAHM O=C([O-])[C@]1(Cc2ccc(F)cc2)CCCN(Cc2ccncc2)C1 ZINC000071738765 454212091 /nfs/dbraw/zinc/21/20/91/454212091.db2.gz UADCIPRHMMIADI-IBGZPJMESA-N -1 3 328.387 3.130 50 0 EGAAHM C[C@@H](Cc1cc2ccccc2o1)[N-]S(=O)(=O)c1ccccc1F ZINC000253471927 455849712 /nfs/dbraw/zinc/84/97/12/455849712.db2.gz GQOQKNWBNSFMBH-LBPRGKRZSA-N -1 3 333.384 3.481 50 0 EGAAHM Cc1ccccc1CN(Cc1cnc(C(=O)[O-])cn1)C1CCCC1 ZINC001772706396 1441417096 /nfs/dbraw/zinc/41/70/96/1441417096.db2.gz NWPWXUSVCQIYTL-UHFFFAOYSA-N -1 3 325.412 3.428 50 0 EGAAHM COc1ccc(C[C@H]2COc3c(C)c([O-])c(C)c(O)c3C2=O)cc1 ZINC000013327531 290993405 /nfs/dbraw/zinc/99/34/05/290993405.db2.gz UFMAZRUMVFVHLY-ZDUSSCGKSA-N -1 3 328.364 3.157 50 0 biogenic,in-vitro EGAAHM C[C@H](NC(=O)c1cccc(-c2ncc[nH]2)c1)c1ccc([O-])c(F)c1 ZINC000215320486 241119299 /nfs/dbraw/zinc/11/92/99/241119299.db2.gz MKPSUHHHSYOEAQ-NSHDSACASA-N -1 3 325.343 3.412 50 0 EGAAHM COc1cccc([C@@H]2CCCN2Cc2ccccc2OCC(=O)[O-])c1 ZINC000216476755 241193873 /nfs/dbraw/zinc/19/38/73/241193873.db2.gz JJNGEUSVVBICHT-SFHVURJKSA-N -1 3 341.407 3.496 50 0 EGAAHM O=C(c1c[n-]c2ccc(F)cc2c1=O)N1CCC[C@@H]1c1ccccn1 ZINC000072419260 203218986 /nfs/dbraw/zinc/21/89/86/203218986.db2.gz QONJADFPNVQFCM-QGZVFWFLSA-N -1 3 337.354 3.040 50 0 EGAAHM Cc1nccn1C1(C(=O)[O-])CCN(Cc2ccc(C)c(F)c2C)CC1 ZINC000072427267 203221558 /nfs/dbraw/zinc/22/15/58/203221558.db2.gz JJOLGBUWUQMFCE-UHFFFAOYSA-N -1 3 345.418 3.023 50 0 EGAAHM O=c1[nH]c2sc3c(c2c2nc(-c4ccccc4[O-])nn21)CCCC3 ZINC000013687110 275061733 /nfs/dbraw/zinc/06/17/33/275061733.db2.gz POQLYQFSOQEJDV-UHFFFAOYSA-N -1 3 338.392 3.296 50 0 EGAAHM COc1c2occc2c(OC)c(/C=C/C(=O)N2CCCCC2)c1[O-] ZINC000000058307 452496700 /nfs/dbraw/zinc/49/67/00/452496700.db2.gz MAIHCYYFZCSSQD-VOTSOKGWSA-N -1 3 331.368 3.181 50 0 EGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000000102504 452508029 /nfs/dbraw/zinc/50/80/29/452508029.db2.gz KFTILAZYVKTGSZ-UHFFFAOYSA-N -1 3 342.214 3.259 50 0 EGAAHM CCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000000182620 452529656 /nfs/dbraw/zinc/52/96/56/452529656.db2.gz HITDYORUGNMXEX-UHFFFAOYSA-N -1 3 336.388 3.365 50 0 EGAAHM COc1ccc(-c2cc([O-])c3c(=O)c(OC)c(OC)cc-3o2)cc1 ZINC000002561268 452704012 /nfs/dbraw/zinc/70/40/12/452704012.db2.gz QCDYOIZVELGOLZ-UHFFFAOYSA-N -1 3 328.320 3.191 50 0 biogenic,in-vitro EGAAHM CCc1cc(C(=O)Cc2cc3c(cc2C)OCCO3)c(O)cc1[O-] ZINC000005257582 452851573 /nfs/dbraw/zinc/85/15/73/452851573.db2.gz FLKLHZAJEPHWAZ-UHFFFAOYSA-N -1 3 328.364 3.165 50 0 EGAAHM O=C([O-])c1ccc([C@H]2CCCN(CCn3cc(Cl)cn3)C2)cc1 ZINC000095385377 454200183 /nfs/dbraw/zinc/20/01/83/454200183.db2.gz BNHWIEDYXOHWKR-HNNXBMFYSA-N -1 3 333.819 3.114 50 0 EGAAHM Cc1nc([N-]C(=O)c2coc(NC(=O)c3ccccc3)n2)sc1C ZINC000062023022 454366006 /nfs/dbraw/zinc/36/60/06/454366006.db2.gz KXKJKBHMNPKPAI-UHFFFAOYSA-N -1 3 342.380 3.253 50 0 EGAAHM COCC[C@]1(C(=O)[O-])CCCN(Cc2cncn2C2CCCCC2)C1 ZINC000091656807 1292838246 /nfs/dbraw/zinc/83/82/46/1292838246.db2.gz WWWNYXWRVQCAJI-LJQANCHMSA-N -1 3 349.475 3.092 50 0 EGAAHM O=S(=O)([N-]c1ccccc1Cl)c1ccc2nsnc2c1 ZINC000000302926 201457796 /nfs/dbraw/zinc/45/77/96/201457796.db2.gz DIQZHQNXXKIYTB-UHFFFAOYSA-N -1 3 325.802 3.146 50 0 EGAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC(C)C)cc2)cc1 ZINC000006702221 201691611 /nfs/dbraw/zinc/69/16/11/201691611.db2.gz FPKNDVUSKMFPLF-UHFFFAOYSA-N -1 3 348.424 3.233 50 0 EGAAHM O=C(c1ccc([O-])cc1)N1NC2=C(CCCCC2)[C@@]1(O)C(F)(F)F ZINC000000274648 280188904 /nfs/dbraw/zinc/18/89/04/280188904.db2.gz DJRUUPUOTHMHQG-IUODEOHRSA-N -1 3 342.317 3.035 50 0 EGAAHM Cc1ccccc1C(=O)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000000435985 302080230 /nfs/dbraw/zinc/08/02/30/302080230.db2.gz RVSLVTNIQPRTDP-IUODEOHRSA-N -1 3 326.318 3.248 50 0 EGAAHM CC1(C)C(=O)O[C@H](c2cc(Br)ccc2[O-])C(C)(C)C1=O ZINC000000092763 452503774 /nfs/dbraw/zinc/50/37/74/452503774.db2.gz FALXWBHDCZBZFG-LLVKDONJSA-N -1 3 341.201 3.374 50 0 EGAAHM COc1cc([C@H]2NC(=O)c3ccccc3N2)cc(Br)c1[O-] ZINC000000146676 452520926 /nfs/dbraw/zinc/52/09/26/452520926.db2.gz RUSZBSPNLHIUQX-CQSZACIVSA-N -1 3 349.184 3.017 50 0 EGAAHM O=C(c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc([O-])cc1)C2=O ZINC000000332901 452566889 /nfs/dbraw/zinc/56/68/89/452566889.db2.gz IUYLJDPFLSEVAE-UHFFFAOYSA-N -1 3 343.338 3.424 50 0 EGAAHM COc1ccc(S(=O)(=O)[N-]c2c(C)cc(C)cc2C)cc1OC ZINC000000617015 452633336 /nfs/dbraw/zinc/63/33/36/452633336.db2.gz YGQHIUAZLRBBRI-UHFFFAOYSA-N -1 3 335.425 3.430 50 0 EGAAHM O=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)ccc1[O-] ZINC000003153295 452746508 /nfs/dbraw/zinc/74/65/08/452746508.db2.gz VQDOBVXUFNWNEX-UKTHLTGXSA-N -1 3 344.164 3.499 50 0 EGAAHM Cc1ccc(S(=O)(=O)[N-]c2cc3sc(=O)oc3cc2C)cc1 ZINC000004914142 452825993 /nfs/dbraw/zinc/82/59/93/452825993.db2.gz YONFZSYZECVQKW-UHFFFAOYSA-N -1 3 335.406 3.272 50 0 EGAAHM COc1ccc(-c2nonc2[N-]C(=O)c2cccs2)cc1OC ZINC000005451999 452875371 /nfs/dbraw/zinc/87/53/71/452875371.db2.gz UNXWSPWLAOHCEY-UHFFFAOYSA-N -1 3 331.353 3.068 50 0 EGAAHM CC(=O)N(C)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000006706502 452974378 /nfs/dbraw/zinc/97/43/78/452974378.db2.gz 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241057449 /nfs/dbraw/zinc/05/74/49/241057449.db2.gz RDOHPHZQEDQYGQ-UHFFFAOYSA-N -1 3 348.424 3.428 50 0 EGAAHM Cc1ccc(-n2c(SCc3cccnc3)nc3c2nc[n-]c3=O)cc1 ZINC000020394374 212124762 /nfs/dbraw/zinc/12/47/62/212124762.db2.gz UROAHHYIKLOSFQ-UHFFFAOYSA-N -1 3 349.419 3.105 50 0 EGAAHM O=C(c1ccc(F)cc1)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000000280674 296214972 /nfs/dbraw/zinc/21/49/72/296214972.db2.gz MVENELXYOKKQIK-FZMZJTMJSA-N -1 3 330.281 3.079 50 0 EGAAHM CS(=O)(=O)[N-]c1ccc(C(=O)NCCC2CCCCCC2)cc1 ZINC000010112614 211148669 /nfs/dbraw/zinc/14/86/69/211148669.db2.gz AYRZRWAHKVTVSP-UHFFFAOYSA-N -1 3 338.473 3.148 50 0 EGAAHM CC(=O)N1CCCc2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc21 ZINC000005328985 276986345 /nfs/dbraw/zinc/98/63/45/276986345.db2.gz NDYMRFULWDFMQK-UHFFFAOYSA-N -1 3 344.436 3.095 50 0 EGAAHM Cc1c([O-])ccc(C(=O)COc2ccc(Br)cc2)c1O ZINC000000487679 452605389 /nfs/dbraw/zinc/60/53/89/452605389.db2.gz DGVMKFPLGFFIKI-UHFFFAOYSA-N -1 3 337.169 3.430 50 0 biogenic EGAAHM CCOc1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000004028695 452790990 /nfs/dbraw/zinc/79/09/90/452790990.db2.gz ATAAUEOFIFSLSY-ROUUACIJSA-N -1 3 336.391 3.255 50 0 biogenic EGAAHM Cc1cc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)ccc1F ZINC000005329262 452859112 /nfs/dbraw/zinc/85/91/12/452859112.db2.gz JSQYLRWTHTYJFP-UHFFFAOYSA-N -1 3 348.399 3.062 50 0 EGAAHM Cc1cc([N-]C(=O)c2nnn(-c3ccccc3)c2-c2ccccc2)no1 ZINC000008022087 453150523 /nfs/dbraw/zinc/15/05/23/453150523.db2.gz VUNGVMMHZFBFBB-UHFFFAOYSA-N -1 3 345.362 3.483 50 0 EGAAHM CCN1c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2CCC1=O ZINC000017289177 453632400 /nfs/dbraw/zinc/63/24/00/453632400.db2.gz GLRIUGAINSCRGA-UHFFFAOYSA-N -1 3 344.436 3.095 50 0 EGAAHM COc1cc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)ccc1[O-] ZINC000071735719 454211957 /nfs/dbraw/zinc/21/19/57/454211957.db2.gz ULGTZGMDCJRIPA-QGZVFWFLSA-N -1 3 347.798 3.268 50 0 EGAAHM CCOC([O-])=NC(=O)CSc1nc2ccc(OCC)cc2s1 ZINC000059108682 454252979 /nfs/dbraw/zinc/25/29/79/454252979.db2.gz IIESUDUPPDYCJR-UHFFFAOYSA-N -1 3 340.426 3.060 50 0 EGAAHM CCOC(=O)[N-]C(=O)CSc1nc2ccc(OCC)cc2s1 ZINC000059108682 454252982 /nfs/dbraw/zinc/25/29/82/454252982.db2.gz IIESUDUPPDYCJR-UHFFFAOYSA-N -1 3 340.426 3.060 50 0 EGAAHM COc1ccc(NC(=O)c2c(O)nc3cc(Cl)ccc3c2[O-])cc1 ZINC000144663524 454849880 /nfs/dbraw/zinc/84/98/80/454849880.db2.gz XHAZBCWGXOQSTO-UHFFFAOYSA-N -1 3 344.754 3.148 50 0 EGAAHM COc1ccc(NC(=O)c2n[n-]nc2-c2ccccc2)cc1Cl ZINC000188828420 456146311 /nfs/dbraw/zinc/14/63/11/456146311.db2.gz GPBRGXCJXPAWHM-UHFFFAOYSA-N -1 3 328.759 3.386 50 0 EGAAHM Cc1[nH]c(=O)[n-]c(=O)c1-c1ccccc1C(=O)N(C(C)C)C(C)C ZINC000534662717 459344659 /nfs/dbraw/zinc/34/46/59/459344659.db2.gz RSVIJWQUUPVDIQ-UHFFFAOYSA-N -1 3 329.400 3.122 50 0 EGAAHM O=S(=O)([N-]C[C@H](O)c1ccc(-c2ccco2)cc1)c1cccs1 ZINC000585148311 459830657 /nfs/dbraw/zinc/83/06/57/459830657.db2.gz XYZQESLGTDMWIP-AWEZNQCLSA-N -1 3 349.433 3.020 50 0 EGAAHM Cc1ccsc1CN(Cc1cnc(C(=O)[O-])cn1)C1CCCC1 ZINC001772710862 1441417269 /nfs/dbraw/zinc/41/72/69/1441417269.db2.gz TZWWORGYTCHOHN-UHFFFAOYSA-N -1 3 331.441 3.490 50 0 EGAAHM Cc1ccc([O-])c(CN(Cc2ccc(F)cc2)C[C@H]2CCCO2)n1 ZINC000055088962 214270841 /nfs/dbraw/zinc/27/08/41/214270841.db2.gz JNNKHAOWXYXRSI-QGZVFWFLSA-N -1 3 330.403 3.416 50 0 EGAAHM Cc1ccc(OCCN(C)Cc2ccc(O)c(C(=O)[O-])c2)c(C)c1 ZINC000055368922 214313091 /nfs/dbraw/zinc/31/30/91/214313091.db2.gz JIWJNMNWNDBYHA-UHFFFAOYSA-N -1 3 329.396 3.218 50 0 EGAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc(-c2ccccc2)cc1 ZINC000004263843 210155890 /nfs/dbraw/zinc/15/58/90/210155890.db2.gz VFYZVSCKIAJRRL-UHFFFAOYSA-N -1 3 342.354 3.490 50 0 EGAAHM COc1ccc(C(=O)N2CCC[C@@H](C(=O)c3cccs3)C2)c([O-])c1 ZINC000067851328 215232162 /nfs/dbraw/zinc/23/21/62/215232162.db2.gz NLAQFAFIKXUGCG-GFCCVEGCSA-N -1 3 345.420 3.197 50 0 EGAAHM CN1C(=O)C[C@H](C(=O)Nc2cc(Cl)ccc2[O-])[C@H]1c1ccccc1 ZINC000020727181 212164978 /nfs/dbraw/zinc/16/49/78/212164978.db2.gz AIHAQFGANRZIMW-SUMWQHHRSA-N -1 3 344.798 3.204 50 0 EGAAHM O=C([N-]c1nccs1)c1nnn(-c2ccccc2)c1-c1ccco1 ZINC000012274328 211331890 /nfs/dbraw/zinc/33/18/90/211331890.db2.gz KPMLRHOQZKFFGU-UHFFFAOYSA-N -1 3 337.364 3.236 50 0 EGAAHM O=C1CCCCN1c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000012002399 211278632 /nfs/dbraw/zinc/27/86/32/211278632.db2.gz OSPCRAIRZXZDMC-UHFFFAOYSA-N -1 3 348.399 3.143 50 0 EGAAHM COc1ccc(CN2CCC[C@@](CC=C(C)C)(C(=O)[O-])C2)cc1O ZINC000091452008 218008198 /nfs/dbraw/zinc/00/81/98/218008198.db2.gz GUUXLHLSENUAPP-IBGZPJMESA-N -1 3 333.428 3.424 50 0 EGAAHM COC(=O)c1ccc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc1 ZINC000102742553 292016673 /nfs/dbraw/zinc/01/66/73/292016673.db2.gz PSKSTQPOZGSPSR-AWEZNQCLSA-N -1 3 340.339 3.092 50 0 EGAAHM Cc1cc(S(=O)(=O)[N-]Cc2ccccn2)c(Cl)cc1Cl ZINC000000263851 452549902 /nfs/dbraw/zinc/54/99/02/452549902.db2.gz GJZHWSSHQWHWHG-UHFFFAOYSA-N -1 3 331.224 3.175 50 0 EGAAHM CC(C)n1c(=O)c2c([n-]c1=S)OC[C@H]1COc3ccccc3[C@H]21 ZINC000017027944 278121703 /nfs/dbraw/zinc/12/17/03/278121703.db2.gz PWKNUUJFHPSLID-ZWNOBZJWSA-N -1 3 330.409 3.020 50 0 biogenic EGAAHM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c[nH]c3ccccc32)N1 ZINC000004348866 280072437 /nfs/dbraw/zinc/07/24/37/280072437.db2.gz QQGTWHSHOQYZEH-IEBWSBKVSA-N -1 3 331.375 3.338 50 0 EGAAHM CCOc1cc2c(cc1OCC)C(c1ccc(C(=O)[O-])cc1)NCC2 ZINC000000141124 452519146 /nfs/dbraw/zinc/51/91/46/452519146.db2.gz JEFWFORHNKXGAL-IBGZPJMESA-N -1 3 341.407 3.417 50 0 biogenic,in-vitro EGAAHM CCOc1cc2c(cc1OCC)[C@H](c1ccc(C(=O)[O-])cc1)NCC2 ZINC000000141124 452519171 /nfs/dbraw/zinc/51/91/71/452519171.db2.gz JEFWFORHNKXGAL-IBGZPJMESA-N -1 3 341.407 3.417 50 0 biogenic,in-vitro EGAAHM O=C(c1ccc([O-])cc1)N1NC2=C(CCCCC2)[C@]1(O)C(F)(F)F ZINC000000274642 452552406 /nfs/dbraw/zinc/55/24/06/452552406.db2.gz DJRUUPUOTHMHQG-DOMZBBRYSA-N -1 3 342.317 3.035 50 0 EGAAHM O=C(COC(=O)c1ccc([O-])cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000000454710 452597030 /nfs/dbraw/zinc/59/70/30/452597030.db2.gz UCXBIUXEXGCPED-UHFFFAOYSA-N -1 3 340.162 3.495 50 0 EGAAHM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[N-]c1ccc(F)cc1F)C(=O)C2 ZINC000003135750 452744537 /nfs/dbraw/zinc/74/45/37/452744537.db2.gz OXYSOGCCUGLUCK-QLJPJBMISA-N -1 3 343.395 3.102 50 0 EGAAHM CCCn1c(=O)c(C(=O)Nc2ccc(F)cc2)c([O-])c2c1CCCC2 ZINC000006493378 452947224 /nfs/dbraw/zinc/94/72/24/452947224.db2.gz ORIDKXJDSWYZJG-UHFFFAOYSA-N -1 3 344.386 3.234 50 0 EGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC(=O)N3C)cc1C ZINC000009828254 453262542 /nfs/dbraw/zinc/26/25/42/453262542.db2.gz CCYDFQFSLGKKID-UHFFFAOYSA-N -1 3 344.436 3.013 50 0 EGAAHM Cn1nnc([N-]C(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1 ZINC000014258547 453528022 /nfs/dbraw/zinc/52/80/22/453528022.db2.gz KKOLPKLHTBWFRZ-UHFFFAOYSA-N -1 3 338.154 3.029 50 0 EGAAHM COc1ccc(-c2nnc([N-]C(=O)c3ccco3)s2)cc1OC ZINC000017823825 453638455 /nfs/dbraw/zinc/63/84/55/453638455.db2.gz BCTMSKNXHGDFMI-UHFFFAOYSA-N -1 3 331.353 3.068 50 0 EGAAHM Cc1cc(CC[N-]S(=O)(=O)c2cc(C)c(Cl)cc2Cl)on1 ZINC000077123240 454065753 /nfs/dbraw/zinc/06/57/53/454065753.db2.gz COQPFBCOMKWSHH-UHFFFAOYSA-N -1 3 349.239 3.119 50 0 EGAAHM CCN(Cc1c(F)cccc1F)C(=O)c1c[n-]c2ccccc2c1=O ZINC000069596421 454122493 /nfs/dbraw/zinc/12/24/93/454122493.db2.gz LSWFLPNDCZNAPG-UHFFFAOYSA-N -1 3 342.345 3.469 50 0 EGAAHM Cn1cc([C@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCCCCCC2)cn1 ZINC000071279169 454204265 /nfs/dbraw/zinc/20/42/65/454204265.db2.gz OBRHQBQHALIUQT-CQSZACIVSA-N -1 3 343.431 3.319 50 0 EGAAHM O=C([O-])CCN1CCC[C@H](C(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000071589754 454209041 /nfs/dbraw/zinc/20/90/41/454209041.db2.gz LWCJNUTXYAFQGB-LBPRGKRZSA-N -1 3 329.318 3.075 50 0 EGAAHM O=C([O-])[C@H](c1ccc(F)cc1)N1CCC(OCc2ccccn2)CC1 ZINC000095518175 454226412 /nfs/dbraw/zinc/22/64/12/454226412.db2.gz BITXZEPELZPBTA-SFHVURJKSA-N -1 3 344.386 3.028 50 0 EGAAHM CO[C@@H](C[N-]S(=O)(=O)Cc1ccccc1Cl)c1ccsc1 ZINC000096097439 454281740 /nfs/dbraw/zinc/28/17/40/454281740.db2.gz IKLJVEKEQPRZHU-AWEZNQCLSA-N -1 3 345.873 3.209 50 0 EGAAHM O=S(=O)([N-]C1CCCCC1)c1ccc(Br)cc1F ZINC000096171031 454297420 /nfs/dbraw/zinc/29/74/20/454297420.db2.gz KLRJGEKEGSCEJP-UHFFFAOYSA-N -1 3 336.226 3.199 50 0 EGAAHM CC(C)(C)OC(=O)NC1(CC(=O)[O-])CCN(Cc2ccccc2)CC1 ZINC000536949358 459362275 /nfs/dbraw/zinc/36/22/75/459362275.db2.gz BZNNZZKTTLASPR-UHFFFAOYSA-N -1 3 348.443 3.021 50 0 EGAAHM Cc1nc2c(c(=O)[n-]1)CN(c1ncc(C(F)(F)F)cc1Cl)C2 ZINC000585132739 459827720 /nfs/dbraw/zinc/82/77/20/459827720.db2.gz RFUQXVTZSRRJTA-UHFFFAOYSA-N -1 3 330.697 3.078 50 0 EGAAHM CC[C@H]1CCc2c(sc3[n-]c(Cn4ccccc4=O)nc(=O)c23)C1 ZINC000585137097 459828485 /nfs/dbraw/zinc/82/84/85/459828485.db2.gz IASCFPISNRWMHB-NSHDSACASA-N -1 3 341.436 3.122 50 0 EGAAHM COc1ccc(NC(=O)c2c(O)nc3ccc(Cl)cc3c2[O-])cc1 ZINC000144663351 534167416 /nfs/dbraw/zinc/16/74/16/534167416.db2.gz MDUDAASYEKEXCW-UHFFFAOYSA-N -1 3 344.754 3.148 50 0 EGAAHM Cc1nc(CNC(=O)[C@]2(c3ccccc3)CC23CCCC3)cc(=O)[n-]1 ZINC001704351997 1416453373 /nfs/dbraw/zinc/45/33/73/1416453373.db2.gz VANUINXYEVBAOX-HXUWFJFHSA-N -1 3 337.423 3.009 50 0 EGAAHM Cc1ccc(CN(CCN(C)C)Cc2ccccc2C(=O)[O-])s1 ZINC000055283266 214301592 /nfs/dbraw/zinc/30/15/92/214301592.db2.gz QSHHUCZWMQTNDK-UHFFFAOYSA-N -1 3 332.469 3.319 50 0 EGAAHM COc1ccc(O)cc1CN1CC[C@H](Cc2ccc(C(=O)[O-])cc2)C1 ZINC000072409166 216201299 /nfs/dbraw/zinc/20/12/99/216201299.db2.gz XPBUELWOKYHLEY-OAHLLOKOSA-N -1 3 341.407 3.164 50 0 EGAAHM O=c1[n-]c(CN2CCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2 ZINC000019973729 212092855 /nfs/dbraw/zinc/09/28/55/212092855.db2.gz VVQHTOFEZKHUHL-UHFFFAOYSA-N -1 3 335.451 3.401 50 0 EGAAHM O=C([O-])c1cccc(-c2ccc(CNCCCn3ccnc3)o2)c1 ZINC000012324015 211347116 /nfs/dbraw/zinc/34/71/16/211347116.db2.gz UGIRIXSTQNQUTH-UHFFFAOYSA-N -1 3 325.368 3.021 50 0 EGAAHM O=C(COC(=O)c1ccc([O-])cc1O)c1ccc(Cl)c(Cl)c1 ZINC000012289160 211333544 /nfs/dbraw/zinc/33/35/44/211333544.db2.gz QXMXLGBDHWVXAC-UHFFFAOYSA-N -1 3 341.146 3.444 50 0 EGAAHM Cc1nc([C@H]2CCCN(C(=O)Nc3ccccc3F)C2)cc(=O)[n-]1 ZINC000299759686 258076641 /nfs/dbraw/zinc/07/66/41/258076641.db2.gz NZLPVMGEVAIFET-LBPRGKRZSA-N -1 3 330.363 3.041 50 0 EGAAHM Cc1cccc(C(=O)N2NC(C(F)(F)F)=C[C@@]2([O-])C(F)(F)F)c1 ZINC000000341308 292424831 /nfs/dbraw/zinc/42/48/31/292424831.db2.gz YOJKLIYBMJFYDN-LLVKDONJSA-N -1 3 340.223 3.010 50 0 EGAAHM O=S(=O)([N-]CCc1ccccc1)c1ccccc1C(F)(F)F ZINC000000074722 452500133 /nfs/dbraw/zinc/50/01/33/452500133.db2.gz CTVXLJRZTHJCOI-UHFFFAOYSA-N -1 3 329.343 3.226 50 0 EGAAHM CN1CCN([C@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000020676865 290055948 /nfs/dbraw/zinc/05/59/48/290055948.db2.gz PMZUEYDVGGPKBV-FQEVSTJZSA-N -1 3 349.434 3.208 50 0 EGAAHM COc1ccc(S(=O)(=O)[N-]Cc2ccccc2)c(Cl)c1Cl ZINC000000479327 452604720 /nfs/dbraw/zinc/60/47/20/452604720.db2.gz JQEVZQPSVSCONW-UHFFFAOYSA-N -1 3 346.235 3.481 50 0 EGAAHM O=C([N-]c1cscc1S(=O)(=O)c1ccccc1)c1ccco1 ZINC000001384345 452658087 /nfs/dbraw/zinc/65/80/87/452658087.db2.gz TXWCVDNBAPDHHH-UHFFFAOYSA-N -1 3 333.390 3.426 50 0 EGAAHM CCOc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000004028693 452790028 /nfs/dbraw/zinc/79/00/28/452790028.db2.gz ATAAUEOFIFSLSY-MSOLQXFVSA-N -1 3 336.391 3.255 50 0 biogenic EGAAHM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2c[nH]c3ccccc32)N1 ZINC000004348880 452799658 /nfs/dbraw/zinc/79/96/58/452799658.db2.gz QQGTWHSHOQYZEH-HKUYNNGSSA-N -1 3 331.375 3.338 50 0 EGAAHM CCc1cc(-c2nc(N)ncc2-c2csc(C)n2)c([O-])cc1OC ZINC000013121776 453446471 /nfs/dbraw/zinc/44/64/71/453446471.db2.gz WLEJBNDNUWNNOY-UHFFFAOYSA-N -1 3 342.424 3.434 50 0 EGAAHM CSc1ccccc1NC(=O)[C@@H]1CC(c2ccccc2[O-])=NO1 ZINC000013123434 453446630 /nfs/dbraw/zinc/44/66/30/453446630.db2.gz FIYZHRFIVIPMNK-HNNXBMFYSA-N -1 3 328.393 3.246 50 0 EGAAHM COc1cc(/C=C2\SC(=O)N(c3ccc([O-])cc3)C2=O)ccc1O ZINC000013648579 453478001 /nfs/dbraw/zinc/47/80/01/453478001.db2.gz XHTXMFXWNSOHBI-DHDCSXOGSA-N -1 3 343.360 3.347 50 0 biogenic EGAAHM CCCOc1ccc(NC(=O)c2c(O)nc3ccccc3c2[O-])cc1 ZINC000017014383 453626568 /nfs/dbraw/zinc/62/65/68/453626568.db2.gz QUYQIBRSKHHZSX-UHFFFAOYSA-N -1 3 338.363 3.275 50 0 EGAAHM Cc1cccc2sc([N-]C(=O)c3coc(NC(=O)C4CC4)n3)nc21 ZINC000070638765 454170277 /nfs/dbraw/zinc/17/02/77/454170277.db2.gz LBOLCLBVQQEPGQ-UHFFFAOYSA-N -1 3 342.380 3.194 50 0 EGAAHM CC(C)n1ccnc1C1CCN(C(=O)Cc2ccc([O-])c(F)c2)CC1 ZINC000095497389 454221454 /nfs/dbraw/zinc/22/14/54/454221454.db2.gz PHEZCBLJHFYDCT-UHFFFAOYSA-N -1 3 345.418 3.257 50 0 EGAAHM CC(C)n1ccnc1[C@@H]1CCCN(C(=O)Cc2ccc([O-])c(F)c2)C1 ZINC000095504338 454223881 /nfs/dbraw/zinc/22/38/81/454223881.db2.gz GEJPVKGWJIJQPX-OAHLLOKOSA-N -1 3 345.418 3.257 50 0 EGAAHM CC[C@@H](C)[C@H](CO)NC(=O)c1c[n-]c2c(cccc2C(C)C)c1=O ZINC000252523066 455820969 /nfs/dbraw/zinc/82/09/69/455820969.db2.gz BUDNKCVQDIDWOI-WBMJQRKESA-N -1 3 330.428 3.201 50 0 EGAAHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc(-c2ccsc2)o1 ZINC000575610116 459982211 /nfs/dbraw/zinc/98/22/11/459982211.db2.gz KFODCVYUOYVEEC-UHFFFAOYSA-N -1 3 338.410 3.091 50 0 EGAAHM COCCN(Cc1sccc1C)Cc1ccc(OC)c(C(=O)[O-])c1 ZINC000063844501 1292027112 /nfs/dbraw/zinc/02/71/12/1292027112.db2.gz UJNDIHJMPYRBRR-UHFFFAOYSA-N -1 3 349.452 3.412 50 0 EGAAHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc2oc(=O)sc2c1 ZINC000004147779 210132511 /nfs/dbraw/zinc/13/25/11/210132511.db2.gz SDCBGHOHFZUPHT-UHFFFAOYSA-N -1 3 339.369 3.103 50 0 EGAAHM O=C([O-])[C@H](CC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1 ZINC000004118485 210124798 /nfs/dbraw/zinc/12/47/98/210124798.db2.gz MMAASHIAGHXVSA-HNNXBMFYSA-N -1 3 335.762 3.295 50 0 EGAAHM COc1ccc(N[C@@H]2CCCN(C(=O)c3ccc([O-])c(C)c3)C2)cc1 ZINC000072170405 216062247 /nfs/dbraw/zinc/06/22/47/216062247.db2.gz UJAUMXLLKXNFMH-QGZVFWFLSA-N -1 3 340.423 3.426 50 0 EGAAHM Cc1c(CN2CCC(C(=O)[O-])(n3cccn3)CC2)oc2ccccc12 ZINC000072427069 216217789 /nfs/dbraw/zinc/21/77/89/216217789.db2.gz SVWIPYGJBLFDPX-UHFFFAOYSA-N -1 3 339.395 3.014 50 0 EGAAHM O=C1CCCCN1c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000012002404 211278483 /nfs/dbraw/zinc/27/84/83/211278483.db2.gz KXXDHTGCSDDODC-UHFFFAOYSA-N -1 3 348.399 3.143 50 0 EGAAHM CCc1nc(CN2C[C@@H](c3ccccc3C)[C@H](C(=O)[O-])C2)cs1 ZINC000091643917 218038148 /nfs/dbraw/zinc/03/81/48/218038148.db2.gz XLNRRTXPWQNGKQ-JKSUJKDBSA-N -1 3 330.453 3.314 50 0 EGAAHM Cc1cc(C(=O)Nc2ccccc2Cl)ccc1[N-]S(C)(=O)=O ZINC000010368222 211169103 /nfs/dbraw/zinc/16/91/03/211169103.db2.gz MUQNIZVMNTYOHS-UHFFFAOYSA-N -1 3 338.816 3.272 50 0 EGAAHM CC(C)Sc1cccc(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)c1 ZINC000009619024 211108773 /nfs/dbraw/zinc/10/87/73/211108773.db2.gz QGCILKSVQQUDEE-UHFFFAOYSA-N -1 3 340.404 3.323 50 0 EGAAHM COc1ccc(CN(C)Cc2ccc3nsnc3c2)cc1C(=O)[O-] ZINC000215991684 286302549 /nfs/dbraw/zinc/30/25/49/286302549.db2.gz AJZIFWFRLZPVSZ-UHFFFAOYSA-N -1 3 343.408 3.030 50 0 EGAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC(=O)N3)cc1 ZINC000017113704 262523929 /nfs/dbraw/zinc/52/39/29/262523929.db2.gz QXGHZKVGSNAZNC-UHFFFAOYSA-N -1 3 344.436 3.496 50 0 EGAAHM CC(C)n1c(=O)c2c([n-]c1=S)OC[C@H]1COc3ccccc3[C@@H]21 ZINC000008972289 278121567 /nfs/dbraw/zinc/12/15/67/278121567.db2.gz PWKNUUJFHPSLID-MFKMUULPSA-N -1 3 330.409 3.020 50 0 biogenic EGAAHM O=C(Nc1ccccn1)c1cnc2c(cccc2C(F)(F)F)c1[O-] ZINC000012421849 280042205 /nfs/dbraw/zinc/04/22/05/280042205.db2.gz YZFUAAJMHYXNRX-UHFFFAOYSA-N -1 3 333.269 3.194 50 0 EGAAHM [O-]c1c2c(ccc1-c1n[nH]cc1-c1cnn(-c3ccccc3)c1)OCO2 ZINC000000302484 452556103 /nfs/dbraw/zinc/55/61/03/452556103.db2.gz IWOOEXODZOFLDQ-UHFFFAOYSA-N -1 3 346.346 3.364 50 0 EGAAHM COc1ccc(Br)cc1S(=O)(=O)[N-]C1CCCCC1 ZINC000000309559 452560427 /nfs/dbraw/zinc/56/04/27/452560427.db2.gz OAXFICRNVWBBJB-UHFFFAOYSA-N -1 3 348.262 3.069 50 0 EGAAHM Cc1ccccc1C(=O)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000000435983 452590886 /nfs/dbraw/zinc/59/08/86/452590886.db2.gz RVSLVTNIQPRTDP-DOMZBBRYSA-N -1 3 326.318 3.248 50 0 EGAAHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000002964326 452736503 /nfs/dbraw/zinc/73/65/03/452736503.db2.gz FAVVCHYAORQMHE-UHFFFAOYSA-N -1 3 333.409 3.382 50 0 EGAAHM Cc1ccc(C(=O)C[C@H](NCc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000005380475 452865452 /nfs/dbraw/zinc/86/54/52/452865452.db2.gz VUQLDQIJSJKUPP-INIZCTEOSA-N -1 3 331.799 3.464 50 0 EGAAHM O=S(=O)([N-]CCOc1ccccc1)c1cc(Cl)ccc1Cl ZINC000007304364 453056668 /nfs/dbraw/zinc/05/66/68/453056668.db2.gz MRUJTVGRAUPJIQ-UHFFFAOYSA-N -1 3 346.235 3.351 50 0 EGAAHM CCN1c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2CC1=O ZINC000017288968 453632146 /nfs/dbraw/zinc/63/21/46/453632146.db2.gz HZYAXSIWXOXECU-UHFFFAOYSA-N -1 3 344.436 3.013 50 0 EGAAHM CCCCN1C[C@]2(CCCN(C(=O)c3cccc([O-])c3)C2)CCC1=O ZINC000077504530 454115341 /nfs/dbraw/zinc/11/53/41/454115341.db2.gz IQRBJIIKFLAKNI-FQEVSTJZSA-N -1 3 344.455 3.037 50 0 EGAAHM COCC[C@@]1(C(=O)[O-])CCCN(Cc2c[nH]nc2C2CCCCC2)C1 ZINC000091304865 454425154 /nfs/dbraw/zinc/42/51/54/454425154.db2.gz GIIQLPFHXYSHFP-IBGZPJMESA-N -1 3 349.475 3.161 50 0 EGAAHM Cc1nc(C(=O)Nc2ccccc2[O-])nn1-c1cccc(Cl)c1 ZINC000252511097 455818659 /nfs/dbraw/zinc/81/86/59/455818659.db2.gz ZTSKBNYDIQYVAP-UHFFFAOYSA-N -1 3 328.759 3.187 50 0 EGAAHM COc1cccc(CN2CCC3(CCCC3)C2)c1O[C@@H](C)C(=O)[O-] ZINC000670435810 548215844 /nfs/dbraw/zinc/21/58/44/548215844.db2.gz YDSRXKPDKGUNQY-AWEZNQCLSA-N -1 3 333.428 3.313 50 0 EGAAHM CC(C)Oc1ccccc1[C@@H](C(=O)[O-])N1CCN(C2CCCC2)CC1 ZINC000095377147 1292945231 /nfs/dbraw/zinc/94/52/31/1292945231.db2.gz GCEUAQYVOMJTPT-IBGZPJMESA-N -1 3 346.471 3.160 50 0 EGAAHM COc1ccc([N-]S(=O)(=O)Cc2ccccc2Cl)c(OC)c1 ZINC000004742086 210265813 /nfs/dbraw/zinc/26/58/13/210265813.db2.gz UYHUVLVCVCLAJR-UHFFFAOYSA-N -1 3 341.816 3.299 50 0 EGAAHM CCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)=C2[O-])cc1 ZINC000101027459 219114798 /nfs/dbraw/zinc/11/47/98/219114798.db2.gz IVUUKJFUBZZMIL-KRWDZBQOSA-N -1 3 340.379 3.003 50 0 aggregator EGAAHM CC(C)CNc1nc(C(=O)[N-]c2nnc(C(C)C)s2)cs1 ZINC000040284706 213288162 /nfs/dbraw/zinc/28/81/62/213288162.db2.gz KNOPVMFLMWZUHU-UHFFFAOYSA-N -1 3 325.463 3.438 50 0 EGAAHM Cc1nccn1C1(C(=O)[O-])CCN(Cc2cc3ccccc3o2)CC1 ZINC000072424058 216212949 /nfs/dbraw/zinc/21/29/49/216212949.db2.gz LUWXOZKJRPNPBA-UHFFFAOYSA-N -1 3 339.395 3.014 50 0 EGAAHM Cc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)c(C)c1 ZINC000010274225 211159716 /nfs/dbraw/zinc/15/97/16/211159716.db2.gz AGNZZURFUZUESZ-UHFFFAOYSA-N -1 3 342.420 3.254 50 0 EGAAHM O=C1NC[C@@H](c2ccc(Cl)cc2)Cc2[n-]c(-c3nccs3)nc21 ZINC000095380505 218312405 /nfs/dbraw/zinc/31/24/05/218312405.db2.gz HOJIOCYBZXPFDV-JTQLQIEISA-N -1 3 344.827 3.256 50 0 EGAAHM O=C1NC[C@@H](c2ccc(Cl)cc2)Cc2nc(-c3nccs3)[n-]c21 ZINC000095380505 218312406 /nfs/dbraw/zinc/31/24/06/218312406.db2.gz HOJIOCYBZXPFDV-JTQLQIEISA-N -1 3 344.827 3.256 50 0 EGAAHM COc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)cc(OC)c1[O-] ZINC000011565665 258054357 /nfs/dbraw/zinc/05/43/57/258054357.db2.gz PBXARTKQTHAJJM-LBPRGKRZSA-N -1 3 344.363 3.146 50 0 EGAAHM CC(C)n1c(=O)c2c([n-]c1=S)OC[C@@H]1COc3ccccc3[C@H]21 ZINC000008972288 280749406 /nfs/dbraw/zinc/74/94/06/280749406.db2.gz PWKNUUJFHPSLID-GXFFZTMASA-N -1 3 330.409 3.020 50 0 biogenic EGAAHM Cc1ccc2c(=O)cc(C(=O)[N-]c3onc4c3C[C@H](C)CC4)oc2c1 ZINC000027795503 281039206 /nfs/dbraw/zinc/03/92/06/281039206.db2.gz QDFDQEXNEMZCSK-SNVBAGLBSA-N -1 3 338.363 3.467 50 0 EGAAHM O=C1Nc2ccc(S(=O)(=O)[N-]c3ccccc3F)c3cccc1c23 ZINC000000828933 452636702 /nfs/dbraw/zinc/63/67/02/452636702.db2.gz VCYRDIWXQDFBJA-UHFFFAOYSA-N -1 3 342.351 3.345 50 0 EGAAHM Cc1ccc(N([O-])C(=O)OCCNC(=O)Nc2ccccc2)cc1 ZINC000002267560 452693507 /nfs/dbraw/zinc/69/35/07/452693507.db2.gz JYGBNJQQPJBYHN-UHFFFAOYSA-N -1 3 329.356 3.149 50 0 EGAAHM CCCOC(=O)c1ccc([N-]S(=O)(=O)Cc2ccccc2)cc1 ZINC000005898452 452908925 /nfs/dbraw/zinc/90/89/25/452908925.db2.gz SQNMJCOBOVHKKO-UHFFFAOYSA-N -1 3 333.409 3.195 50 0 EGAAHM CCCc1nnc(NC(=O)c2c[n-]c3c(Cl)cccc3c2=O)s1 ZINC000013686558 453480384 /nfs/dbraw/zinc/48/03/84/453480384.db2.gz HYDYEBJYALTZTF-UHFFFAOYSA-N -1 3 348.815 3.238 50 0 EGAAHM CCCc1nnc(NC(=O)c2cnc3c(Cl)cccc3c2[O-])s1 ZINC000013686558 453480388 /nfs/dbraw/zinc/48/03/88/453480388.db2.gz HYDYEBJYALTZTF-UHFFFAOYSA-N -1 3 348.815 3.238 50 0 EGAAHM Cc1c([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCCC2)cnn1C ZINC000085432553 454028884 /nfs/dbraw/zinc/02/88/84/454028884.db2.gz GDYLMKMOOMDILR-AWEZNQCLSA-N -1 3 347.444 3.170 50 0 EGAAHM Cc1cc(N2CCC(c3cc(=O)[n-]c(C)n3)CC2)nc2ccccc12 ZINC000077321663 454091582 /nfs/dbraw/zinc/09/15/82/454091582.db2.gz MPFRLAGPEPTXOR-UHFFFAOYSA-N -1 3 334.423 3.319 50 0 EGAAHM COc1ccc(-c2cc(C(=O)[N-]c3nccs3)no2)cc1OC ZINC000046086436 454215834 /nfs/dbraw/zinc/21/58/34/454215834.db2.gz FVZAALDDXJHHSJ-UHFFFAOYSA-N -1 3 331.353 3.068 50 0 EGAAHM COc1c(C)cnc(CN2CC[C@@H](c3ccccc3C(=O)[O-])C2)c1C ZINC000072133247 454272436 /nfs/dbraw/zinc/27/24/36/454272436.db2.gz JKZNQAGWIHIXFE-OAHLLOKOSA-N -1 3 340.423 3.395 50 0 EGAAHM Cc1c[nH]c(CN2C[C@@H]3C[C@@H](c4ccccc4)CC[C@]3(C(=O)[O-])C2)n1 ZINC000426507858 457845956 /nfs/dbraw/zinc/84/59/56/457845956.db2.gz KNDPNNKGVIVWFA-ZWOKBUDYSA-N -1 3 339.439 3.189 50 0 EGAAHM Cc1nc(C)c(-c2nnc([N-]C(=O)c3ccc(F)cc3F)o2)s1 ZINC000049449694 214008556 /nfs/dbraw/zinc/00/85/56/214008556.db2.gz OJFPFZFQWWIMEA-UHFFFAOYSA-N -1 3 336.323 3.340 50 0 EGAAHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)COc2ccccc2)N1 ZINC000004009324 210098843 /nfs/dbraw/zinc/09/88/43/210098843.db2.gz HFWFRSIJBWACDV-HNNXBMFYSA-N -1 3 344.333 3.095 50 0 EGAAHM COc1cc(N)ccc1S(=O)(=O)[N-]c1ccc(Cl)cc1Cl ZINC000036379544 213091899 /nfs/dbraw/zinc/09/18/99/213091899.db2.gz HYMWMULHSYEATR-UHFFFAOYSA-N -1 3 347.223 3.385 50 0 EGAAHM CC(=O)Nc1cccc(C(=O)Oc2ccc(Cl)cc2C(C)=O)c1[O-] ZINC000000054477 209391460 /nfs/dbraw/zinc/39/14/60/209391460.db2.gz BIDSTWDIBINADU-UHFFFAOYSA-N -1 3 347.754 3.426 50 0 EGAAHM Cc1ccc(CCNC(=O)Nc2n[n-]c(-c3ccccc3F)n2)cc1 ZINC000023619706 212386477 /nfs/dbraw/zinc/38/64/77/212386477.db2.gz LMROYIDOARKGQE-UHFFFAOYSA-N -1 3 339.374 3.283 50 0 EGAAHM COc1ccccc1-c1nnc2ccc(Oc3ccccc3[O-])nn21 ZINC000012408210 211372144 /nfs/dbraw/zinc/37/21/44/211372144.db2.gz CCMGQAFTMDRLRX-UHFFFAOYSA-N -1 3 334.335 3.298 50 0 EGAAHM CC(=O)Nc1ccc(NC(=O)c2c[n-]c3ccc(F)cc3c2=O)cc1 ZINC000012408771 211371234 /nfs/dbraw/zinc/37/12/34/211371234.db2.gz LRPLECLDDHQAJB-UHFFFAOYSA-N -1 3 339.326 3.290 50 0 EGAAHM CC(=O)Nc1ccc(NC(=O)c2cnc3ccc(F)cc3c2[O-])cc1 ZINC000012408771 211371236 /nfs/dbraw/zinc/37/12/36/211371236.db2.gz LRPLECLDDHQAJB-UHFFFAOYSA-N -1 3 339.326 3.290 50 0 EGAAHM COCCC[C@@]1(C(=O)[O-])CCCN(Cc2cncn2C2CCCC2)C1 ZINC000091586104 218025945 /nfs/dbraw/zinc/02/59/45/218025945.db2.gz RCWQYEPSYGBQQZ-IBGZPJMESA-N -1 3 349.475 3.092 50 0 EGAAHM O=S(=O)([N-]C1CCCCC1)c1ccc(Br)c(F)c1 ZINC000095067971 218271891 /nfs/dbraw/zinc/27/18/91/218271891.db2.gz JSKKWPRWSMNDRS-UHFFFAOYSA-N -1 3 336.226 3.199 50 0 EGAAHM O=C([O-])c1ccc([C@@H]2CCCN(CCn3cc(Cl)cn3)C2)cc1 ZINC000095385376 218317452 /nfs/dbraw/zinc/31/74/52/218317452.db2.gz BNHWIEDYXOHWKR-OAHLLOKOSA-N -1 3 333.819 3.114 50 0 EGAAHM CCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000004809523 210281794 /nfs/dbraw/zinc/28/17/94/210281794.db2.gz PUJZHKHQTLBTIH-UHFFFAOYSA-N -1 3 334.397 3.364 50 0 EGAAHM [O-]c1ccc(CN2CCN(c3ccc(F)cc3)CC2)c2cccnc12 ZINC000054073054 132189866 /nfs/dbraw/zinc/18/98/66/132189866.db2.gz AJDWXWDRBQKMLM-UHFFFAOYSA-N -1 3 337.398 3.402 50 0 EGAAHM CO[C@@H](C[N-]S(=O)(=O)c1cccs1)c1ccccc1Cl ZINC000153795628 277280956 /nfs/dbraw/zinc/28/09/56/277280956.db2.gz NAKNVXHQFRMHGG-LBPRGKRZSA-N -1 3 331.846 3.068 50 0 EGAAHM CN(C)C(=O)[N-]C1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1 ZINC000000045417 288982559 /nfs/dbraw/zinc/98/25/59/288982559.db2.gz AMZMCGWZTMNGRN-UHFFFAOYSA-N -1 3 345.104 3.252 50 0 EGAAHM CCOc1cc2c(cc1OCC)[C@@H](c1ccc(C(=O)[O-])cc1)NCC2 ZINC000000141122 452517048 /nfs/dbraw/zinc/51/70/48/452517048.db2.gz JEFWFORHNKXGAL-LJQANCHMSA-N -1 3 341.407 3.417 50 0 biogenic,in-vitro EGAAHM Cc1ccc(N2C(=O)c3ccc(Br)cc3C2=O)c([O-])c1 ZINC000000218107 452539602 /nfs/dbraw/zinc/53/96/02/452539602.db2.gz ADEJOJVJBCTBBS-UHFFFAOYSA-N -1 3 332.153 3.264 50 0 EGAAHM Cc1ccc(C(=O)N2NC(CC(C)C)=C[C@]2([O-])C(F)(F)F)cc1 ZINC000000305363 452559079 /nfs/dbraw/zinc/55/90/79/452559079.db2.gz MOHQNHSSPOWPSQ-HNNXBMFYSA-N -1 3 328.334 3.494 50 0 EGAAHM COc1cc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)cc1Cl ZINC000000310404 452561251 /nfs/dbraw/zinc/56/12/51/452561251.db2.gz FPOBYAYOZQTFRH-UHFFFAOYSA-N -1 3 346.235 3.481 50 0 EGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)C3CC3)cc2)cc1 ZINC000002762417 452720590 /nfs/dbraw/zinc/72/05/90/452720590.db2.gz SEBTXSJEKDGVSF-UHFFFAOYSA-N -1 3 330.409 3.144 50 0 EGAAHM COc1ccc(-c2nnc(-c3cc4cc(OC)ccc4oc3=O)[n-]2)cc1 ZINC000005911012 452910050 /nfs/dbraw/zinc/91/00/50/452910050.db2.gz GRQNVDYAEMLWHI-UHFFFAOYSA-N -1 3 349.346 3.262 50 0 EGAAHM COc1ccc(-c2n[n-]c(-c3cc4cc(OC)ccc4oc3=O)n2)cc1 ZINC000005911012 452910057 /nfs/dbraw/zinc/91/00/57/452910057.db2.gz GRQNVDYAEMLWHI-UHFFFAOYSA-N -1 3 349.346 3.262 50 0 EGAAHM COc1ccc(-c2nc(-c3cc4cc(OC)ccc4oc3=O)n[n-]2)cc1 ZINC000005911012 452910068 /nfs/dbraw/zinc/91/00/68/452910068.db2.gz GRQNVDYAEMLWHI-UHFFFAOYSA-N -1 3 349.346 3.262 50 0 EGAAHM CC(C)Oc1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1 ZINC000006702657 452974331 /nfs/dbraw/zinc/97/43/31/452974331.db2.gz IFOCYAATZROBOJ-UHFFFAOYSA-N -1 3 348.424 3.098 50 0 EGAAHM O=S(=O)(CCOc1ccc(F)cc1)[N-]c1ccc(F)c(Cl)c1 ZINC000070637816 454170291 /nfs/dbraw/zinc/17/02/91/454170291.db2.gz RZUBIYINGYNETG-UHFFFAOYSA-N -1 3 347.770 3.439 50 0 EGAAHM O=S(=O)(Cc1ccccc1)[N-]c1cnc(Oc2ccccc2)nc1 ZINC000090607753 454327534 /nfs/dbraw/zinc/32/75/34/454327534.db2.gz JZPHEAFCMRYOBB-UHFFFAOYSA-N -1 3 341.392 3.211 50 0 EGAAHM CCCCn1nnnc1[N-]C(=O)N1CCC[C@@H](c2ccccc2C)C1 ZINC000048501672 454494589 /nfs/dbraw/zinc/49/45/89/454494589.db2.gz RTGLNFMGPYRSSV-OAHLLOKOSA-N -1 3 342.447 3.193 50 0 EGAAHM O=C([O-])c1cnc(CN2CCCC[C@@H]2CCc2ccccc2)cn1 ZINC000530163108 458698799 /nfs/dbraw/zinc/69/87/99/458698799.db2.gz WTCCHJCVNDUFTD-QGZVFWFLSA-N -1 3 325.412 3.162 50 0 EGAAHM CN(Cc1cc(Cl)ccc1OCC(=O)[O-])[C@@H]1CCOC(C)(C)C1 ZINC000216484864 536457915 /nfs/dbraw/zinc/45/79/15/536457915.db2.gz KPTJDCWOBALCCW-CQSZACIVSA-N -1 3 341.835 3.193 50 0 EGAAHM CCCc1ncc(CN2CC[C@@H](Cc3cccc(C(=O)[O-])c3)C2)cn1 ZINC000072174543 1292276224 /nfs/dbraw/zinc/27/62/24/1292276224.db2.gz BHIQVDILWQGASZ-INIZCTEOSA-N -1 3 339.439 3.192 50 0 EGAAHM CC(C)Cc1cc(C(=O)N(Cc2ccco2)[C@H](C)C(C)C)[n-]c(=O)n1 ZINC000055133736 214278181 /nfs/dbraw/zinc/27/81/81/214278181.db2.gz CUJVSGFVQUCHBA-CQSZACIVSA-N -1 3 345.443 3.248 50 0 EGAAHM Cc1ccc(CC(=O)N2NC(CC(C)C)=C[C@]2([O-])C(F)(F)F)cc1 ZINC000004503247 210205936 /nfs/dbraw/zinc/20/59/36/210205936.db2.gz HWIKEBOOJYESAB-INIZCTEOSA-N -1 3 342.361 3.423 50 0 EGAAHM COc1cc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)ccc1O ZINC000102747509 219227650 /nfs/dbraw/zinc/22/76/50/219227650.db2.gz KCADBKWNCYOZBJ-AWEZNQCLSA-N -1 3 328.328 3.019 50 0 EGAAHM O=C(CCn1sc2ccccc2c1=O)Nc1cc(Cl)ccc1[O-] ZINC000040288144 213290124 /nfs/dbraw/zinc/29/01/24/213290124.db2.gz XIUPFLALIJWQGO-UHFFFAOYSA-N -1 3 348.811 3.451 50 0 EGAAHM COc1cccc([C@H]2CCCN2Cc2ccccc2OCC(=O)[O-])c1 ZINC000216476807 241195146 /nfs/dbraw/zinc/19/51/46/241195146.db2.gz JJNGEUSVVBICHT-GOSISDBHSA-N -1 3 341.407 3.496 50 0 EGAAHM CC(C)C[C@@H](C(=O)Nc1ccccc1[O-])N1Cc2ccccc2C1=O ZINC000020728241 212165448 /nfs/dbraw/zinc/16/54/48/212165448.db2.gz GCYTUWKHCAOYMA-KRWDZBQOSA-N -1 3 338.407 3.401 50 0 EGAAHM Cc1csc(NC(=O)c2cc(=O)c(OCc3ccccc3)c[n-]2)n1 ZINC000012168164 211311325 /nfs/dbraw/zinc/31/13/25/211311325.db2.gz YJLDCGSKAMIKPZ-UHFFFAOYSA-N -1 3 341.392 3.383 50 0 EGAAHM CCOc1cc(Cl)c(S(=O)(=O)[N-][C@@H](C)CC)cc1Cl ZINC000011614055 211226163 /nfs/dbraw/zinc/22/61/63/211226163.db2.gz RQXMDKIHOJOUDG-QMMMGPOBSA-N -1 3 326.245 3.469 50 0 EGAAHM CCOc1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(C)c2)cc1 ZINC000010314715 211162427 /nfs/dbraw/zinc/16/24/27/211162427.db2.gz IJMILJHUQXEIMY-UHFFFAOYSA-N -1 3 348.424 3.018 50 0 EGAAHM COC(=O)c1cccc([N-]S(=O)(=O)Cc2cccc(Cl)c2)c1 ZINC000010112242 211148199 /nfs/dbraw/zinc/14/81/99/211148199.db2.gz GHUVDGDBPJHXRU-UHFFFAOYSA-N -1 3 339.800 3.069 50 0 EGAAHM O=C(c1ccccc1[O-])N1NC2=C(CCCCC2)[C@@]1(O)C(F)(F)F ZINC000000274627 280213841 /nfs/dbraw/zinc/21/38/41/280213841.db2.gz OVNLQMSQNRQRNU-IAQYHMDHSA-N -1 3 342.317 3.035 50 0 EGAAHM CC1=NN(C(=O)c2ccc([O-])cc2)[C@@](O)(c2ccc(Cl)cc2)C1 ZINC000000078390 452500931 /nfs/dbraw/zinc/50/09/31/452500931.db2.gz CRVWENZEJSPWLH-KRWDZBQOSA-N -1 3 330.771 3.113 50 0 EGAAHM O=S(=O)([N-]CCSc1ccc(Cl)cc1)c1cccs1 ZINC000002971663 452738721 /nfs/dbraw/zinc/73/87/21/452738721.db2.gz DUHSYCIQLWUOAL-UHFFFAOYSA-N -1 3 333.887 3.472 50 0 EGAAHM CCOc1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000004028692 452791015 /nfs/dbraw/zinc/79/10/15/452791015.db2.gz ATAAUEOFIFSLSY-QZTJIDSGSA-N -1 3 336.391 3.255 50 0 biogenic EGAAHM Cc1ccc(-c2cc([N-]C(=O)[C@@H]3COc4ccccc4O3)on2)cc1 ZINC000006661712 452964665 /nfs/dbraw/zinc/96/46/65/452964665.db2.gz PVYFAMKEZXZZOY-KRWDZBQOSA-N -1 3 336.347 3.429 50 0 EGAAHM CCCOc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccco1 ZINC000016647762 453618299 /nfs/dbraw/zinc/61/82/99/453618299.db2.gz KPAOPHXOHCSEIB-UHFFFAOYSA-N -1 3 329.805 3.200 50 0 EGAAHM O=C(C[C@H]1C(=O)Sc2[n-]c(=O)sc21)c1ccc2c(c1)CCCC2 ZINC000027642384 453819670 /nfs/dbraw/zinc/81/96/70/453819670.db2.gz OETQICHOAXTKEL-GFCCVEGCSA-N -1 3 345.445 3.304 50 0 EGAAHM Cc1cc(C(=O)N2CCC[C@@H](c3cc(=O)[n-]c(C)n3)C2)ccc1Cl ZINC000082116195 453925400 /nfs/dbraw/zinc/92/54/00/453925400.db2.gz RQHSJHDLLRPVBO-CQSZACIVSA-N -1 3 345.830 3.060 50 0 EGAAHM O=S(=O)([N-]CC[C@@H](O)c1cccc2ccccc21)c1cccs1 ZINC000077117592 454064986 /nfs/dbraw/zinc/06/49/86/454064986.db2.gz POQCAUSSMMEDAA-MRXNPFEDSA-N -1 3 347.461 3.303 50 0 EGAAHM Cc1ccccc1OC1CCN(C(=O)Cc2ccc([O-])c(F)c2)CC1 ZINC000077343233 454093973 /nfs/dbraw/zinc/09/39/73/454093973.db2.gz SNLCDYUQZYOVJH-UHFFFAOYSA-N -1 3 343.398 3.452 50 0 EGAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@H]2c1cccc(OC(F)F)c1 ZINC000071282694 454204067 /nfs/dbraw/zinc/20/40/67/454204067.db2.gz IOZJWQSOQJKHKJ-LLVKDONJSA-N -1 3 337.326 3.482 50 0 EGAAHM O=C([O-])[C@]1(Cc2ccc(F)cc2)CCCN(Cc2cccnc2)C1 ZINC000071576113 454209069 /nfs/dbraw/zinc/20/90/69/454209069.db2.gz HWFOGLGKQFZLBS-IBGZPJMESA-N -1 3 328.387 3.130 50 0 EGAAHM COc1ccc(CN(C(C)C)S(=O)(=O)c2ccc([O-])cc2)cc1 ZINC000261494407 455907719 /nfs/dbraw/zinc/90/77/19/455907719.db2.gz WVFAGCUTPGHSPY-UHFFFAOYSA-N -1 3 335.425 3.000 50 0 EGAAHM COCCCNC(=O)c1ccc(-c2ccc([O-])c(C(C)=O)c2)cc1 ZINC000426474461 457837137 /nfs/dbraw/zinc/83/71/37/457837137.db2.gz XBPPUNQXRUIMEC-UHFFFAOYSA-N -1 3 327.380 3.028 50 0 EGAAHM CC(C)[C@H](CO)N(C)C(=O)c1ccc(-c2ccc([O-])cc2F)cc1 ZINC000426720036 457883529 /nfs/dbraw/zinc/88/35/29/457883529.db2.gz WQCGHHVUKLHDQZ-SFHVURJKSA-N -1 3 331.387 3.287 50 0 EGAAHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc(-c2cccs2)o1 ZINC000575609157 459981761 /nfs/dbraw/zinc/98/17/61/459981761.db2.gz PXFDKYIBGCTVFV-UHFFFAOYSA-N -1 3 338.410 3.091 50 0 EGAAHM CSc1ccc(CN(CCO)Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000055414389 214322235 /nfs/dbraw/zinc/32/22/35/214322235.db2.gz FNGVKBLFLOGAQQ-UHFFFAOYSA-N -1 3 331.437 3.101 50 0 EGAAHM O=C(C[C@@H]1C(=O)Sc2[n-]c(=O)sc21)c1ccc2c(c1)CCCC2 ZINC000101113255 219115823 /nfs/dbraw/zinc/11/58/23/219115823.db2.gz OETQICHOAXTKEL-LBPRGKRZSA-N -1 3 345.445 3.304 50 0 EGAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)c1cc(Cl)sc1Cl ZINC000004263886 210156098 /nfs/dbraw/zinc/15/60/98/210156098.db2.gz ZYRSRDHNHZFWCG-UHFFFAOYSA-N -1 3 341.175 3.191 50 0 EGAAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)c1OC ZINC000102753392 219227335 /nfs/dbraw/zinc/22/73/35/219227335.db2.gz AVWVSUKFMPLYHL-AWEZNQCLSA-N -1 3 342.355 3.322 50 0 EGAAHM CC(C)c1ccn(C2(C(=O)[O-])CCN(Cc3ccccc3F)CC2)n1 ZINC000072407034 216197791 /nfs/dbraw/zinc/19/77/91/216197791.db2.gz GMTHHLGUSMLXDX-UHFFFAOYSA-N -1 3 345.418 3.222 50 0 EGAAHM Cc1nc([C@H]2CCCN2Cc2c(Cl)ccc([O-])c2Cl)n[nH]1 ZINC000216029764 241159948 /nfs/dbraw/zinc/15/99/48/241159948.db2.gz MHYZSNAXRHFFQJ-LLVKDONJSA-N -1 3 327.215 3.463 50 0 EGAAHM CCOC(=O)c1c(CN(C)C)oc2cc(Br)c([O-])cc21 ZINC000019933990 212086827 /nfs/dbraw/zinc/08/68/27/212086827.db2.gz QZRAFKUFPIVZMQ-UHFFFAOYSA-N -1 3 342.189 3.139 50 0 EGAAHM O=C([N-]c1nnc(-c2ccno2)o1)c1cc(Cl)ccc1Cl ZINC000012234437 211326595 /nfs/dbraw/zinc/32/65/95/211326595.db2.gz SMCHETJQYRJLSY-UHFFFAOYSA-N -1 3 325.111 3.284 50 0 EGAAHM COC(=O)c1sc([N-]C(=O)c2cc(-c3cccs3)on2)nc1C ZINC000011917434 211270460 /nfs/dbraw/zinc/27/04/60/211270460.db2.gz XOZANNUOBUCCNL-UHFFFAOYSA-N -1 3 349.393 3.207 50 0 EGAAHM COc1cc(C)ccc1CN1C[C@@H](c2cccc(F)c2)[C@H](C(=O)[O-])C1 ZINC000091973856 218096655 /nfs/dbraw/zinc/09/66/55/218096655.db2.gz BSWALHCJBHDRMR-ZWKOTPCHSA-N -1 3 343.398 3.443 50 0 EGAAHM COc1cc(Cl)c(S(=O)(=O)[N-]Cc2ccco2)cc1Cl ZINC000000309975 258048062 /nfs/dbraw/zinc/04/80/62/258048062.db2.gz CVKBPJARJYSPNI-UHFFFAOYSA-N -1 3 336.196 3.074 50 0 EGAAHM CC(C)(C)c1cc(C(=O)N2CCc3c(Cl)cccc3C2)[n-]c(=O)n1 ZINC000299790524 258096307 /nfs/dbraw/zinc/09/63/07/258096307.db2.gz BELIYRKWTLMFIE-UHFFFAOYSA-N -1 3 345.830 3.332 50 0 EGAAHM CCOC(=O)NC([N-]c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F ZINC000002272565 452693222 /nfs/dbraw/zinc/69/32/22/452693222.db2.gz LDFQHUFYVQLBSD-UHFFFAOYSA-N -1 3 346.227 3.371 50 0 EGAAHM COC(=O)[C@@]([O-])(c1ccc(NCc2ccccc2)cc1)C(F)(F)F ZINC000002877181 452732665 /nfs/dbraw/zinc/73/26/65/452732665.db2.gz HZYRXARTFQSLCT-INIZCTEOSA-N -1 3 339.313 3.222 50 0 EGAAHM CC[C@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1ccc(F)cc1 ZINC000006555343 452954821 /nfs/dbraw/zinc/95/48/21/452954821.db2.gz DPJBQLZWZOXUEU-XPTSAGLGSA-N -1 3 335.404 3.474 50 0 EGAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)CSCc2cccc(C)c2)N1 ZINC000006789168 452988596 /nfs/dbraw/zinc/98/85/96/452988596.db2.gz ILLLYISONBMZFH-CQSZACIVSA-N -1 3 346.374 3.087 50 0 EGAAHM CCOC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000006858481 452998740 /nfs/dbraw/zinc/99/87/40/452998740.db2.gz CRYSZFVLVFHQLM-UHFFFAOYSA-N -1 3 334.397 3.364 50 0 EGAAHM Cc1ccccc1-c1cc(=O)[n-]c(N2CCN(c3ccccc3)CC2)n1 ZINC000009489171 453255202 /nfs/dbraw/zinc/25/52/02/453255202.db2.gz CBQQGVACQGATTN-UHFFFAOYSA-N -1 3 346.434 3.072 50 0 EGAAHM CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000014255968 453525960 /nfs/dbraw/zinc/52/59/60/453525960.db2.gz ILEACLBAFBBWBX-UHFFFAOYSA-N -1 3 333.409 3.415 50 0 EGAAHM Cc1cnc([N-]C(=O)c2coc(NC(=O)c3ccsc3)n2)s1 ZINC000085554954 454033078 /nfs/dbraw/zinc/03/30/78/454033078.db2.gz PVCJNUJBRONRMQ-UHFFFAOYSA-N -1 3 334.382 3.006 50 0 EGAAHM O=C(c1cccc([O-])c1)N1CCC([C@@H](O)CCc2ccccc2)CC1 ZINC000077406530 454102596 /nfs/dbraw/zinc/10/25/96/454102596.db2.gz ZQFMGZKRXBWXJY-FQEVSTJZSA-N -1 3 339.435 3.238 50 0 EGAAHM Cc1cccc(CSCC[N-]S(=O)(=O)c2cccs2)c1 ZINC000059267045 454255845 /nfs/dbraw/zinc/25/58/45/454255845.db2.gz QXTSSQZVDQVJBY-UHFFFAOYSA-N -1 3 327.496 3.268 50 0 EGAAHM CC(C)c1nc(CN(C)C(=O)c2[n-]c(=O)nc3ccccc32)cs1 ZINC000426574710 457857767 /nfs/dbraw/zinc/85/77/67/457857767.db2.gz KAVYQOBDTVDTMU-UHFFFAOYSA-N -1 3 342.424 3.188 50 0 EGAAHM O=S(=O)(CCCCF)[N-]c1ccc2oc(C(F)(F)F)nc2c1 ZINC000585136900 459828774 /nfs/dbraw/zinc/82/87/74/459828774.db2.gz YEAJJDRGRBUZKW-UHFFFAOYSA-N -1 3 340.298 3.338 50 0 EGAAHM Cc1cc(NC(=O)c2ccc3n[n-]nc3c2)n(Cc2cccc(C)c2)n1 ZINC000055359113 214311936 /nfs/dbraw/zinc/31/19/36/214311936.db2.gz PTQRUJSANXBGGI-UHFFFAOYSA-N -1 3 346.394 3.072 50 0 EGAAHM CCCCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccccc2[O-])N1 ZINC000004181425 210141126 /nfs/dbraw/zinc/14/11/26/210141126.db2.gz HNKDUJVNFMKQIB-CQSZACIVSA-N -1 3 330.306 3.035 50 0 EGAAHM Cn1c(-c2ccc(O)cc2[O-])cs/c1=N\c1ccc(Cl)nc1 ZINC000101730736 219159710 /nfs/dbraw/zinc/15/97/10/219159710.db2.gz RXHJNYYDTHKQOG-SDXDJHTJSA-N -1 3 333.800 3.446 50 0 EGAAHM O=C(NC[C@@H]1CCCN(C/C=C/c2ccco2)C1)c1cccc([O-])c1 ZINC000067675859 215180811 /nfs/dbraw/zinc/18/08/11/215180811.db2.gz PDBMDDLTMVMDMG-ICFOYXHFSA-N -1 3 340.423 3.140 50 0 EGAAHM CN(Cc1csc(-c2ccccc2)n1)C(=O)c1c([O-])cccc1O ZINC000067956062 215259581 /nfs/dbraw/zinc/25/95/81/215259581.db2.gz YEFDJIFMSRGRPI-UHFFFAOYSA-N -1 3 340.404 3.494 50 0 EGAAHM O=C([O-])c1cccc(C[C@H]2CCN(Cc3cccc(Cl)n3)C2)c1 ZINC000072172704 216063833 /nfs/dbraw/zinc/06/38/33/216063833.db2.gz HBRIDYQMQCALFP-CQSZACIVSA-N -1 3 330.815 3.498 50 0 EGAAHM O=C(c1cccc(F)c1)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000000794364 296251270 /nfs/dbraw/zinc/25/12/70/296251270.db2.gz YXKVLCLABXMZTO-FZMZJTMJSA-N -1 3 330.281 3.079 50 0 EGAAHM O=C(c1cccc(F)c1)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000000794366 296251393 /nfs/dbraw/zinc/25/13/93/296251393.db2.gz YXKVLCLABXMZTO-RISCZKNCSA-N -1 3 330.281 3.079 50 0 EGAAHM Cc1nc(-c2cccs2)c(CCC(=O)[N-]C2=NCCS2)s1 ZINC000019819575 302538552 /nfs/dbraw/zinc/53/85/52/302538552.db2.gz JAFUEJGRUWGAMV-UHFFFAOYSA-N -1 3 337.495 3.332 50 0 EGAAHM CCOC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000000365528 452572156 /nfs/dbraw/zinc/57/21/56/452572156.db2.gz LTBGBHGXWMMDLK-UHFFFAOYSA-N -1 3 339.800 3.318 50 0 EGAAHM O=C(CCc1ccccc1)Nc1ccc2c3c(cccc13)C(=O)[N-]C2=O ZINC000000613811 452631720 /nfs/dbraw/zinc/63/17/20/452631720.db2.gz UTBTXXMTQZYYMZ-UHFFFAOYSA-N -1 3 344.370 3.295 50 0 EGAAHM CC(=O)[N-]C(NNc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F ZINC000002050534 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Cc1ccc2oc(C(=O)[N-]c3onc4c3C[C@@H](C)CC4)cc(=O)c2c1 ZINC000027748369 281182056 /nfs/dbraw/zinc/18/20/56/281182056.db2.gz GOJTVDFOPYLPKW-JTQLQIEISA-N -1 3 338.363 3.467 50 0 EGAAHM O=S(=O)(Cc1ccc(Cl)c(Cl)c1)c1nc2ncccc2[n-]1 ZINC000000117243 452511860 /nfs/dbraw/zinc/51/18/60/452511860.db2.gz FEJMSFOXWDOXDV-UHFFFAOYSA-N -1 3 342.207 3.239 50 0 EGAAHM O=S(=O)(Cc1ccc(Cl)c(Cl)c1)c1nc2cccnc2[n-]1 ZINC000000117243 452511866 /nfs/dbraw/zinc/51/18/66/452511866.db2.gz FEJMSFOXWDOXDV-UHFFFAOYSA-N -1 3 342.207 3.239 50 0 EGAAHM O=S(=O)(Cc1ccc(Cl)c(Cl)c1)c1nc2ccc[n-]c-2n1 ZINC000000117243 452511871 /nfs/dbraw/zinc/51/18/71/452511871.db2.gz FEJMSFOXWDOXDV-UHFFFAOYSA-N -1 3 342.207 3.239 50 0 EGAAHM COc1cc(C(=O)Nc2cc(Cl)ccc2[O-])cc(OC)c1OC ZINC000000362690 452572458 /nfs/dbraw/zinc/57/24/58/452572458.db2.gz WNRQCRHOMFPFMF-UHFFFAOYSA-N -1 3 337.759 3.324 50 0 EGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)cc2)cc1 ZINC000006316353 452935205 /nfs/dbraw/zinc/93/52/05/452935205.db2.gz BDARCWWWBQZODC-UHFFFAOYSA-N -1 3 347.314 3.395 50 0 EGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)C(C)C)cc2)cc1 ZINC000006858592 452998009 /nfs/dbraw/zinc/99/80/09/452998009.db2.gz DARCJIBSDUYHRM-UHFFFAOYSA-N -1 3 332.425 3.390 50 0 EGAAHM CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C(C)C)cc1 ZINC000018023417 453641504 /nfs/dbraw/zinc/64/15/04/453641504.db2.gz DHZZMIICUCAUQN-HNNXBMFYSA-N -1 3 347.440 3.343 50 0 EGAAHM O=S(=O)([N-][C@@H]1CCCc2ccccc21)c1cccc2nsnc21 ZINC000019079525 453653372 /nfs/dbraw/zinc/65/33/72/453653372.db2.gz UPKSVJCOELNVHZ-CYBMUJFWSA-N -1 3 345.449 3.047 50 0 EGAAHM CC(C)(C)[C@@H]1CCCC[C@H]1[N-]S(=O)(=O)c1cccc2nonc21 ZINC000032578727 453878242 /nfs/dbraw/zinc/87/82/42/453878242.db2.gz VXAIUXLRYAPQMU-VXGBXAGGSA-N -1 3 337.445 3.106 50 0 EGAAHM COc1ccc(NC(=O)c2cnc3cc(F)cc(F)c3c2[O-])cc1 ZINC000032608172 453880045 /nfs/dbraw/zinc/88/00/45/453880045.db2.gz UAHFKSCAELTDGB-UHFFFAOYSA-N -1 3 330.290 3.067 50 0 EGAAHM O=C(Nc1nc(-c2ccncc2)cs1)c1cc(-c2ccco2)[n-]n1 ZINC000095476851 454219833 /nfs/dbraw/zinc/21/98/33/454219833.db2.gz PZFKQKAPIIPBLA-UHFFFAOYSA-N -1 3 337.364 3.441 50 0 EGAAHM O=C(Nc1nc(-c2ccncc2)cs1)c1cc(-c2ccco2)n[n-]1 ZINC000095476851 454219834 /nfs/dbraw/zinc/21/98/34/454219834.db2.gz PZFKQKAPIIPBLA-UHFFFAOYSA-N -1 3 337.364 3.441 50 0 EGAAHM CCCCn1nnnc1[N-]C(=O)N1CCC[C@H](c2ccccc2C)C1 ZINC000048501671 454494187 /nfs/dbraw/zinc/49/41/87/454494187.db2.gz RTGLNFMGPYRSSV-HNNXBMFYSA-N -1 3 342.447 3.193 50 0 EGAAHM