smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=O)N[C@H](c1nccs1)[C@H]1CCCN(Cc2cccnc2)C1 ZINC000019499271 202008249 /nfs/dbraw/zinc/00/82/49/202008249.db2.gz ILVYYKLIYYCHFQ-RDJZCZTQSA-N 0 1 344.484 3.018 40 0 EGABMN CSc1ncc(CN2CCC[C@H](c3cc4cccnc4[nH]3)C2)cn1 ZINC000019574144 202012539 /nfs/dbraw/zinc/01/25/39/202012539.db2.gz HXPCBWFKNIJIMQ-HNNXBMFYSA-N 0 1 339.468 3.454 40 0 EGABMN CC(C)Cc1cc(C(=O)N(C)Cc2nc(C(F)(F)F)cs2)n[nH]1 ZINC000074455790 202372981 /nfs/dbraw/zinc/37/29/81/202372981.db2.gz LGSNSSILEVOICS-UHFFFAOYSA-N 0 1 346.378 3.356 40 0 EGABMN CCC(CC)[C@@H](CNC(=O)Nc1ccc(C)cc1)N1CCOCC1 ZINC000022966294 212339886 /nfs/dbraw/zinc/33/98/86/212339886.db2.gz MOLQPEGITUNVRR-GOSISDBHSA-N 0 1 333.476 3.254 40 0 EGABMN c1ncc(CN2CC[C@H](OCc3ccccc3)[C@]3(CCCO3)C2)s1 ZINC000257233669 244219485 /nfs/dbraw/zinc/21/94/85/244219485.db2.gz GQEGBQHHYREMKH-OALUTQOASA-N 0 1 344.480 3.483 40 0 EGABMN c1csc([N-]c2nccc([C@H]3CCC[N@H+]3Cc3ccncc3)n2)n1 ZINC000072377626 203208443 /nfs/dbraw/zinc/20/84/43/203208443.db2.gz YYAAPESGEUZCSI-OAHLLOKOSA-N 0 1 338.440 3.409 40 0 EGABMN c1csc([N-]c2nccc([C@H]3CCC[N@@H+]3Cc3ccncc3)n2)n1 ZINC000072377626 203208445 /nfs/dbraw/zinc/20/84/45/203208445.db2.gz YYAAPESGEUZCSI-OAHLLOKOSA-N 0 1 338.440 3.409 40 0 EGABMN c1ccc(CC[N@H+]2CCC[C@@H]2c2ccnc([N-]c3ncccn3)n2)cc1 ZINC000072377565 203208732 /nfs/dbraw/zinc/20/87/32/203208732.db2.gz AZFFQPOJIKCAHX-GOSISDBHSA-N 0 1 346.438 3.390 40 0 EGABMN C[C@@H]1CN(Cc2c3cccnc3[nH]c2C2CCOCC2)C[C@H](C)O1 ZINC000072394989 203213062 /nfs/dbraw/zinc/21/30/62/203213062.db2.gz PEJHWGRRIHCAST-OKILXGFUSA-N 0 1 329.444 3.066 40 0 EGABMN Fc1ccccc1CNCc1cc(-c2ccccc2)cn2nnnc12 ZINC000072392315 203213949 /nfs/dbraw/zinc/21/39/49/203213949.db2.gz IECZHCVXQFQLMG-UHFFFAOYSA-N 0 1 333.370 3.220 40 0 EGABMN CCN1CCN(c2ccccc2NC(=O)Cc2ccccc2C)CC1 ZINC000012558248 207169845 /nfs/dbraw/zinc/16/98/45/207169845.db2.gz RMPANTHNUDOJFD-UHFFFAOYSA-N 0 1 337.467 3.318 40 0 EGABMN CC(=O)c1cccc(NC(=O)NCCc2nc3ccc(F)cc3[nH]2)c1 ZINC000085357924 323214559 /nfs/dbraw/zinc/21/45/59/323214559.db2.gz IBYMOWGHWLGTIF-UHFFFAOYSA-N 0 1 340.358 3.269 40 0 EGABMN COC(=O)c1ccc(CSc2nc(-c3ccc(OC)cc3)n[nH]2)o1 ZINC000006141697 452922873 /nfs/dbraw/zinc/92/28/73/452922873.db2.gz RMGYAIRNCKHUFH-UHFFFAOYSA-N 0 1 345.380 3.152 40 0 EGABMN Cc1ccc(-c2n[nH]c(SCC(=O)N3CCCC[C@H]3C)n2)cc1 ZINC000006148456 452923561 /nfs/dbraw/zinc/92/35/61/452923561.db2.gz AONQEVDVQUWNNY-CYBMUJFWSA-N 0 1 330.457 3.273 40 0 EGABMN CCCN1C(=O)c2n[nH]c(-c3ccc(OC)cc3)c2[C@@H]1c1ccccn1 ZINC000006747875 452982865 /nfs/dbraw/zinc/98/28/65/452982865.db2.gz KHMUJZPHPZXEJL-IBGZPJMESA-N 0 1 348.406 3.436 40 0 EGABMN COC(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2ccccc2)cc1 ZINC000010311195 453286320 /nfs/dbraw/zinc/28/63/20/453286320.db2.gz SRKZRQFNLPCIDJ-GOSISDBHSA-N 0 1 338.407 3.249 40 0 EGABMN COCCc1ncc(CNC2(c3ccccc3F)CCCC2)cn1 ZINC000012328568 453357663 /nfs/dbraw/zinc/35/76/63/453357663.db2.gz LGUXXNVXIMEBIJ-UHFFFAOYSA-N 0 1 329.419 3.364 40 0 EGABMN CCOc1cc([C@@H](N)c2nnc(-c3cccc(C)c3)[nH]2)ccc1OC ZINC000095534459 454229930 /nfs/dbraw/zinc/22/99/30/454229930.db2.gz IHHZKKLSMUVKKK-QGZVFWFLSA-N 0 1 338.411 3.236 40 0 EGABMN Cc1ccc(CN2CCC[C@@]3(C[C@H](Oc4cccnc4)CO3)C2)o1 ZINC000096048249 454271777 /nfs/dbraw/zinc/27/17/77/454271777.db2.gz PABVQIWQFIOTEN-RBUKOAKNSA-N 0 1 328.412 3.186 40 0 EGABMN CC(C)N(C)Cc1cnc2n1CCN(Cc1ccc(F)cc1)[C@H]2C ZINC000096061979 454278973 /nfs/dbraw/zinc/27/89/73/454278973.db2.gz SSGDQXGGAPFGCC-HNNXBMFYSA-N 0 1 330.451 3.439 40 0 EGABMN c1csc(CN2CCO[C@H]3[C@H]2CC[C@H]3CNc2cccnc2)c1 ZINC000096250152 454312087 /nfs/dbraw/zinc/31/20/87/454312087.db2.gz XUQQWUWQNBINAV-BMGDILEWSA-N 0 1 329.469 3.235 40 0 EGABMN CC(C)c1cc(C(=O)N2CCC(Oc3ccc(F)cc3)CC2)n[nH]1 ZINC000096406433 454324677 /nfs/dbraw/zinc/32/46/77/454324677.db2.gz YTWGBWONKOFQAE-UHFFFAOYSA-N 0 1 331.391 3.356 40 0 EGABMN O=S(=O)(Nc1c(F)cccc1N1CCCC1)c1cccs1 ZINC000096416293 454332797 /nfs/dbraw/zinc/33/27/97/454332797.db2.gz FUMMICYGYQMCOC-UHFFFAOYSA-N 0 1 326.418 3.288 40 0 EGABMN O=C(c1cccc2c[nH]nc21)N1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000096432877 454343675 /nfs/dbraw/zinc/34/36/75/454343675.db2.gz OLOLLUPUSYWQKV-FUHWJXTLSA-N 0 1 335.407 3.291 40 0 EGABMN COc1ccccc1-n1c(NC(=O)c2ocnc2C)nc2ccccc21 ZINC000096446835 454354124 /nfs/dbraw/zinc/35/41/24/454354124.db2.gz KBRRZWCYSRXCIA-UHFFFAOYSA-N 0 1 348.362 3.005 40 0 EGABMN NC(=O)[C@H]1CCCN1Cc1ccccc1NCc1cccc(F)c1F ZINC000096482846 454365245 /nfs/dbraw/zinc/36/52/45/454365245.db2.gz SDIRDSLNOHEGFH-QGZVFWFLSA-N 0 1 345.393 3.027 40 0 EGABMN CC(C)(C)OC(=O)N1CCC(c2nnc(-c3ccc(N)cc3)[nH]2)CC1 ZINC000064875556 454513401 /nfs/dbraw/zinc/51/34/01/454513401.db2.gz GKDVDKVEDUECSW-UHFFFAOYSA-N 0 1 343.431 3.168 40 0 EGABMN Cc1nc(-c2ccccn2)sc1C(=O)NCCN1CCCC[C@H]1C ZINC000065402424 454560269 /nfs/dbraw/zinc/56/02/69/454560269.db2.gz DDTPRKJOWQQMTR-CYBMUJFWSA-N 0 1 344.484 3.118 40 0 EGABMN Cc1nc(COCC[C@@H]2C[N@H+](C3CCC3)Cc3ccnn32)cs1 ZINC000248032463 455673193 /nfs/dbraw/zinc/67/31/93/455673193.db2.gz MDHQKJMENIINMX-QGZVFWFLSA-N 0 1 332.473 3.164 40 0 EGABMN Cc1nc(COCC[C@@H]2CN(C3CCC3)Cc3ccnn32)cs1 ZINC000248032463 455673195 /nfs/dbraw/zinc/67/31/95/455673195.db2.gz MDHQKJMENIINMX-QGZVFWFLSA-N 0 1 332.473 3.164 40 0 EGABMN CC(=O)NC[C@H]1CCCN(CCc2cc(Cl)cc(Cl)c2)C1 ZINC000194439929 455842420 /nfs/dbraw/zinc/84/24/20/455842420.db2.gz GRLXNWHCTPSIDR-CQSZACIVSA-N 0 1 329.271 3.384 40 0 EGABMN Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)c2ccc(C(C)C)[nH]c2=O)C1 ZINC000257331047 455893563 /nfs/dbraw/zinc/89/35/63/455893563.db2.gz XRENYSJMSKNILH-AWEZNQCLSA-N 0 1 342.443 3.037 40 0 EGABMN Cc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)c3ccn[nH]3)C2)c1 ZINC000257338327 455895445 /nfs/dbraw/zinc/89/54/45/455895445.db2.gz YWXQKJBXOQWTPQ-INIZCTEOSA-N 0 1 347.422 3.195 40 0 EGABMN CCCCC(=O)N1CCC2(C[C@@H](CN3CCC(F)(F)CC3)O2)CC1 ZINC000306139758 456566910 /nfs/dbraw/zinc/56/69/10/456566910.db2.gz TZTZBYHBXBZSRO-HNNXBMFYSA-N 0 1 344.446 3.058 40 0 EGABMN O=C(c1ccccc1F)N1CCC[C@@H](N2CCc3ccccc3C2)C1 ZINC000408611514 457584300 /nfs/dbraw/zinc/58/43/00/457584300.db2.gz SSAIWROSAVTOKG-GOSISDBHSA-N 0 1 338.426 3.489 40 0 EGABMN FC(F)(F)c1cnc(N2CCC(CCN3CCOCC3)CC2)s1 ZINC000377024285 458442933 /nfs/dbraw/zinc/44/29/33/458442933.db2.gz GDRFZROFJCDZDS-UHFFFAOYSA-N 0 1 349.422 3.101 40 0 EGABMN c1cc2n(c1)C[C@H](CCNc1ccccn1)CN(Cc1ccccn1)C2 ZINC000585095519 459823373 /nfs/dbraw/zinc/82/33/73/459823373.db2.gz VCCAYZFOWPTPGM-GOSISDBHSA-N 0 1 347.466 3.412 40 0 EGABMN CC1(C)CC[C@H]2C[N@@H+](Cc3ccccc3OCC(=O)[O-])CC[C@@]2(C)O1 ZINC000585285820 459833847 /nfs/dbraw/zinc/83/38/47/459833847.db2.gz NBNWVDJOOLXDCF-OXJNMPFZSA-N 0 1 347.455 3.320 40 0 EGABMN CC[N@@H+](Cc1ccc(Cl)s1)CC1(O)CCC(C(=O)[O-])CC1 ZINC000574996017 459906608 /nfs/dbraw/zinc/90/66/08/459906608.db2.gz QRCKTFDCCCEISJ-UHFFFAOYSA-N 0 1 331.865 3.229 40 0 EGABMN CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1 ZINC000008254544 546511116 /nfs/dbraw/zinc/51/11/16/546511116.db2.gz ROIJLBAYOOWWNP-RLFYNMQTSA-N 0 1 346.544 3.159 40 0 biogenic,in-vitro EGABMN CN1CCN(c2ccc(NC(=O)[C@H]3C[C@H]3c3ccccc3)cc2)CC1 ZINC000028241522 1291304062 /nfs/dbraw/zinc/30/40/62/1291304062.db2.gz QUNLOCSXHOVUHH-PMACEKPBSA-N 0 1 335.451 3.181 40 0 EGABMN CO[C@H]1CC[C@@H]1[N@H+](C)Cc1csc(-c2ccc(C(=O)[O-])cc2)n1 ZINC000903946699 981072276 /nfs/dbraw/zinc/07/22/76/981072276.db2.gz LJSGCNJVFSVGML-GJZGRUSLSA-N 0 1 332.425 3.118 40 0 EGABMN CO[C@H]1CC[C@@H]1[N@@H+](C)Cc1csc(-c2ccc(C(=O)[O-])cc2)n1 ZINC000903946699 981072279 /nfs/dbraw/zinc/07/22/79/981072279.db2.gz LJSGCNJVFSVGML-GJZGRUSLSA-N 0 1 332.425 3.118 40 0 EGABMN CC(C)n1nccc1C(=O)NC[C@H](c1ccc(F)cc1)N1CCCC1 ZINC000019454575 202008943 /nfs/dbraw/zinc/00/89/43/202008943.db2.gz FMRRKEDDBTVIHU-GOSISDBHSA-N 0 1 344.434 3.170 40 0 EGABMN Cc1ccc([C@H](CNC(=O)CSc2ccncc2)N2CCCC2)o1 ZINC000078393911 202389992 /nfs/dbraw/zinc/38/99/92/202389992.db2.gz RAKFPCWNCONMFJ-INIZCTEOSA-N 0 1 345.468 3.028 40 0 EGABMN Cc1ccc(OCC(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc1C ZINC000022682402 212316100 /nfs/dbraw/zinc/31/61/00/212316100.db2.gz AZZQVVWQPNKCQX-LJQANCHMSA-N 0 1 344.430 3.240 40 0 EGABMN Cc1nc(CCC(=O)[O-])cc([C@@H]2CCC[N@@H+]2Cc2ccc(F)cc2)n1 ZINC000257241676 244245035 /nfs/dbraw/zinc/24/50/35/244245035.db2.gz HZBHVAOGVHRZJI-SFHVURJKSA-N 0 1 343.402 3.278 40 0 EGABMN Cc1nc(CCC(=O)[O-])cc([C@@H]2CCC[N@H+]2Cc2ccc(F)cc2)n1 ZINC000257241676 244245039 /nfs/dbraw/zinc/24/50/39/244245039.db2.gz HZBHVAOGVHRZJI-SFHVURJKSA-N 0 1 343.402 3.278 40 0 EGABMN COc1ccc(CN2CCC[C@H]2c2ccnc(CNC(C)=O)c2)cc1 ZINC000257250656 244269081 /nfs/dbraw/zinc/26/90/81/244269081.db2.gz JNLJHLPONJITHU-FQEVSTJZSA-N 0 1 339.439 3.063 40 0 EGABMN COc1cccc(CN2CCC[C@H]2c2ccnc(CNC(C)=O)c2)c1 ZINC000257270047 244373280 /nfs/dbraw/zinc/37/32/80/244373280.db2.gz MSOKRFTVEMXIGY-FQEVSTJZSA-N 0 1 339.439 3.063 40 0 EGABMN O=C(c1[nH]nc2ccccc21)N1C[C@@H]2CC[C@H](Oc3ccccc3)[C@@H]2C1 ZINC000257260532 244348430 /nfs/dbraw/zinc/34/84/30/244348430.db2.gz LDHAFHSBTRQDTK-YJLNNSPDSA-N 0 1 347.418 3.493 40 0 EGABMN CC(C)[N@H+]1CC[C@H](Cc2cnc(-c3cc(F)ccc3C(=O)[O-])cn2)C1 ZINC000257263173 244353502 /nfs/dbraw/zinc/35/35/02/244353502.db2.gz LOSPVDMIGLTPHM-CYBMUJFWSA-N 0 1 343.402 3.254 40 0 EGABMN Cc1cccc(CN2C(=O)CCC23CCN(Cc2ccco2)CC3)n1 ZINC000096228298 203876997 /nfs/dbraw/zinc/87/69/97/203876997.db2.gz MMDLFFDVDUVHLJ-UHFFFAOYSA-N 0 1 339.439 3.140 40 0 EGABMN COc1ccc([C@@H]2CNCCN2C(=O)c2cccc3ncccc32)cc1 ZINC000257304183 286363462 /nfs/dbraw/zinc/36/34/62/286363462.db2.gz SKKRFSDBLXLUHX-FQEVSTJZSA-N 0 1 347.418 3.030 40 0 EGABMN COc1ccc([C@H]2CCCCC[N@@H+]2Cc2nc(C(=O)[O-])co2)cc1 ZINC000565309418 316307320 /nfs/dbraw/zinc/30/73/20/316307320.db2.gz GAIBAHJDWPRPIZ-MRXNPFEDSA-N 0 1 330.384 3.499 40 0 EGABMN COc1ccc([C@H]2CCCCC[N@H+]2Cc2nc(C(=O)[O-])co2)cc1 ZINC000565309418 316307321 /nfs/dbraw/zinc/30/73/21/316307321.db2.gz GAIBAHJDWPRPIZ-MRXNPFEDSA-N 0 1 330.384 3.499 40 0 EGABMN CC(=O)N1CC[C@H](CN(C)Cc2c(Cl)cccc2N2CCCC2)C1 ZINC000097230913 323215267 /nfs/dbraw/zinc/21/52/67/323215267.db2.gz OAJOQUIFTPQXQU-MRXNPFEDSA-N 0 1 349.906 3.240 40 0 EGABMN C[C@H]1CN(Cc2ccccn2)CC[C@@H]1NC(=O)c1ccoc1C1CC1 ZINC000241170995 455266260 /nfs/dbraw/zinc/26/62/60/455266260.db2.gz KDJZVIGYJRSXAQ-KSSFIOAISA-N 0 1 339.439 3.192 40 0 EGABMN CCc1ccc(N2C(=O)/C(=C/c3ccccc3)C(=O)NC2=S)cc1 ZINC000006709087 452975324 /nfs/dbraw/zinc/97/53/24/452975324.db2.gz AHNUYSGLROXHNI-FOWTUZBSSA-N 0 1 336.416 3.080 40 0 EGABMN COc1ccccc1-c1n[nH]c(SCC(=O)NC2CCCCC2)n1 ZINC000010475534 453293530 /nfs/dbraw/zinc/29/35/30/453293530.db2.gz GMIMZYHJKVXLPF-UHFFFAOYSA-N 0 1 346.456 3.021 40 0 EGABMN CCN(CC)C(=O)N1CCC[C@@H]1c1n[nH]c(-c2ccc(F)cc2)n1 ZINC000012115757 453344926 /nfs/dbraw/zinc/34/49/26/453344926.db2.gz UPCZXWSHJFTOGZ-CQSZACIVSA-N 0 1 331.395 3.210 40 0 EGABMN CCN(CC)C(=O)N1CCC[C@@H]1c1nc(-c2ccc(F)cc2)n[nH]1 ZINC000012115757 453344932 /nfs/dbraw/zinc/34/49/32/453344932.db2.gz UPCZXWSHJFTOGZ-CQSZACIVSA-N 0 1 331.395 3.210 40 0 EGABMN COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)c(OC)c1 ZINC000014255891 453526613 /nfs/dbraw/zinc/52/66/13/453526613.db2.gz ZITLULRDWPBFPO-UHFFFAOYSA-N 0 1 341.816 3.466 40 0 EGABMN C[C@@H](c1c(O)c2ccccc2[nH]c1=O)[C@]1(C)CC[C@@H](O)C(C)(C)O1 ZINC000018188925 453646722 /nfs/dbraw/zinc/64/67/22/453646722.db2.gz FNNBYKQCHDQXOO-SZEPBZDZSA-N 0 1 331.412 3.046 40 0 EGABMN C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCC(c2ccc(O)cc2)CC1 ZINC000055102855 453962755 /nfs/dbraw/zinc/96/27/55/453962755.db2.gz ATSXHLWICJVRTQ-BEFAXECRSA-N 0 1 330.472 3.267 40 0 EGABMN O=C(NCCCSc1nc(-c2cccs2)n[nH]1)C1CCCC1 ZINC000088491252 454108006 /nfs/dbraw/zinc/10/80/06/454108006.db2.gz MZOFOHIANAEOKI-UHFFFAOYSA-N 0 1 336.486 3.322 40 0 EGABMN Cc1ccc(CN2Cc3ccnn3C[C@H](COCC3CC3)C2)s1 ZINC000096044197 454268490 /nfs/dbraw/zinc/26/84/90/454268490.db2.gz RHLBQDVUDYWEIC-MRXNPFEDSA-N 0 1 331.485 3.312 40 0 EGABMN Cc1ccc(CN2CCC[C@@H]3CN(C(=O)c4ccco4)C[C@@H]32)s1 ZINC000096054186 454275113 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/nfs/dbraw/zinc/30/41/66/454304166.db2.gz HOLGKOVVJFXDBI-OALUTQOASA-N 0 1 328.412 3.015 40 0 EGABMN CN(CCOc1ccccc1F)[C@@H]1CCCN(c2ccccc2)C1=O ZINC000078736580 454309629 /nfs/dbraw/zinc/30/96/29/454309629.db2.gz ATKJRVYSHWFKSK-GOSISDBHSA-N 0 1 342.414 3.332 40 0 EGABMN CC(=O)Nc1cccc(CSc2nc(-c3ccccn3)n[nH]2)c1 ZINC000096409170 454327070 /nfs/dbraw/zinc/32/70/70/454327070.db2.gz NDHAGAYFEQJUML-UHFFFAOYSA-N 0 1 325.397 3.117 40 0 EGABMN CC(C)Sc1ccc(Cl)cc1NC(=O)NCCc1nc[nH]n1 ZINC000096476004 454362548 /nfs/dbraw/zinc/36/25/48/454362548.db2.gz ACFXNZOVCUVWNE-UHFFFAOYSA-N 0 1 339.852 3.323 40 0 EGABMN COc1ccc([C@H](C)NCc2cnn(C)c2C(F)(F)F)cc1F ZINC000096490810 454368773 /nfs/dbraw/zinc/36/87/73/454368773.db2.gz VASDNWAZYWWHGX-VIFPVBQESA-N 0 1 331.313 3.437 40 0 EGABMN CSCC[C@@H](NC(=O)c1ccccc1)c1n[nH]c2ccccc21 ZINC000062716025 454386073 /nfs/dbraw/zinc/38/60/73/454386073.db2.gz YUTBYSBXRBAUGI-GOEBONIOSA-N 0 1 325.437 3.091 40 0 EGABMN O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)[C@H]1CCCc2n[nH]cc21 ZINC000153761936 454829650 /nfs/dbraw/zinc/82/96/50/454829650.db2.gz SOTXXXYMNWEPSQ-VIFPVBQESA-N 0 1 349.316 3.363 40 0 EGABMN CCC(=O)N1CC[C@H](N[C@@H](C)c2ccc(Br)cc2F)C1 ZINC000127758811 454994895 /nfs/dbraw/zinc/99/48/95/454994895.db2.gz RRLTVFNIJTWRHW-JQWIXIFHSA-N 0 1 343.240 3.250 40 0 EGABMN CCC[C@@H](N[C@H](C)c1c[nH]nc1C)C(=O)N1CCc2sccc2C1 ZINC000180407252 455164587 /nfs/dbraw/zinc/16/45/87/455164587.db2.gz BCMQNJNIUNOMKN-MLGOLLRUSA-N 0 1 346.500 3.184 40 0 EGABMN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1Cc1cnn(-c2ccccc2)c1 ZINC000246778495 455524616 /nfs/dbraw/zinc/52/46/16/455524616.db2.gz HJHOOSASGKAHRS-JQHSSLGASA-N 0 1 325.412 3.090 40 0 EGABMN CCOC(=O)c1csc(C2CCN(Cc3cccn3C)CC2)n1 ZINC000192036751 455546532 /nfs/dbraw/zinc/54/65/32/455546532.db2.gz ODZWPNMPYSQBDN-UHFFFAOYSA-N 0 1 333.457 3.038 40 0 EGABMN O=C(CN[C@@H]1CCO[C@H]1c1ccc(Cl)cc1)NCc1ccccc1 ZINC000192051426 455548579 /nfs/dbraw/zinc/54/85/79/455548579.db2.gz MBMNNBCJRHSKAR-MJGOQNOKSA-N 0 1 344.842 3.076 40 0 EGABMN CCOc1cc(N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)ncn1 ZINC000277960709 455720104 /nfs/dbraw/zinc/72/01/04/455720104.db2.gz KRLKRTVKARMQAQ-JTQLQIEISA-N 0 1 341.337 3.001 40 0 EGABMN COc1cccc2[nH]cc(CCN[C@H](c3ncc[nH]3)c3cccnc3)c21 ZINC000195113727 455922287 /nfs/dbraw/zinc/92/22/87/455922287.db2.gz GPWHTKHBWOBPHE-IBGZPJMESA-N 0 1 347.422 3.216 40 0 EGABMN O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@@H]1CCC[C@H](O)C1 ZINC000225488331 456087048 /nfs/dbraw/zinc/08/70/48/456087048.db2.gz ZWTYOGWHOGEDDG-FUHIMQAGSA-N 0 1 349.434 3.320 40 0 EGABMN O=C1NC(=O)/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)N1 ZINC000409250161 457596791 /nfs/dbraw/zinc/59/67/91/457596791.db2.gz WICOADBXRMMJDT-YBEGLDIGSA-N 0 1 335.338 3.009 40 0 EGABMN COc1ccc([C@H]2CNCCN2C(=O)c2cnc3ccccc3c2)cc1 ZINC000585182286 459831513 /nfs/dbraw/zinc/83/15/13/459831513.db2.gz QUPZIZZFZSEQFX-HXUWFJFHSA-N 0 1 347.418 3.030 40 0 EGABMN C[C@H](NCc1ccc(Br)o1)c1ccc(-n2ccnn2)cc1 ZINC000191486951 533915201 /nfs/dbraw/zinc/91/52/01/533915201.db2.gz INBYXXPODUTJES-NSHDSACASA-N 0 1 347.216 3.474 40 0 EGABMN CN(C)Cc1ccnc([C@H]2CCCN2Cc2cccc(F)c2F)n1 ZINC000257255007 536052440 /nfs/dbraw/zinc/05/24/40/536052440.db2.gz KFSKWBQXLCLXQS-MRXNPFEDSA-N 0 1 332.398 3.154 40 0 EGABMN COc1cccc([C@H](C(=O)[O-])[N@H+](C)C[C@@H]2OCCc3sccc32)c1 ZINC000903618702 1317712081 /nfs/dbraw/zinc/71/20/81/1317712081.db2.gz LAASBXPQUDKCLG-DOTOQJQBSA-N 0 1 347.436 3.128 40 0 EGABMN COc1cccc([C@H](C(=O)[O-])[N@@H+](C)C[C@@H]2OCCc3sccc32)c1 ZINC000903618702 1317712086 /nfs/dbraw/zinc/71/20/86/1317712086.db2.gz LAASBXPQUDKCLG-DOTOQJQBSA-N 0 1 347.436 3.128 40 0 EGABMN O=C(Nc1nc(-c2ccncc2)n[nH]1)c1cc(C2CC2)oc1C1CC1 ZINC000930978010 1329020635 /nfs/dbraw/zinc/02/06/35/1329020635.db2.gz HKBYMFJIFOKMOR-UHFFFAOYSA-N 0 1 335.367 3.467 40 0 EGABMN Fc1ccc(COc2ccc(Cl)cc2CNc2nn[nH]n2)cc1 ZINC000022112284 1442275574 /nfs/dbraw/zinc/27/55/74/1442275574.db2.gz BHVJRNOVUJOADT-UHFFFAOYSA-N 0 1 333.754 3.183 40 0 EGABMN OC1(Cn2ccc3ncccc32)CCN(Cc2ccccc2F)CC1 ZINC000019348850 202005304 /nfs/dbraw/zinc/00/53/04/202005304.db2.gz DRQDFGKJTBPPOU-UHFFFAOYSA-N 0 1 339.414 3.203 40 0 EGABMN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000026527378 202145627 /nfs/dbraw/zinc/14/56/27/202145627.db2.gz KQIKCOCZUPJVSN-UHFFFAOYSA-N 0 1 343.763 3.067 40 0 EGABMN CC1CC[NH+](CCCNC(=O)c2cc3ccccc3cc2[O-])CC1 ZINC000028067758 202164655 /nfs/dbraw/zinc/16/46/55/202164655.db2.gz QCLRINHKNHYRLS-UHFFFAOYSA-N 0 1 326.440 3.397 40 0 EGABMN CO[C@@H](C)c1nc(CN(C)C(=O)c2ccc(O)c(Cl)c2)cs1 ZINC000078245429 202395868 /nfs/dbraw/zinc/39/58/68/202395868.db2.gz DDYKAXSLXUQVFI-VIFPVBQESA-N 0 1 340.832 3.482 40 0 EGABMN O=C(c1ccn[nH]1)N1CCC[C@@H](c2cccc(Cc3ccccc3)n2)C1 ZINC000072349794 203203504 /nfs/dbraw/zinc/20/35/04/203203504.db2.gz LUKNWFNJCZYCRY-QGZVFWFLSA-N 0 1 346.434 3.415 40 0 EGABMN O=C([O-])c1ccccc1-c1ccc(C[NH+]2CC(c3ccncn3)C2)o1 ZINC000257253909 244275050 /nfs/dbraw/zinc/27/50/50/244275050.db2.gz KATQDTCMJMUTEQ-UHFFFAOYSA-N 0 1 335.363 3.034 40 0 EGABMN CCCC[N@@H+](CC)C[C@@H](C(C)=O)c1c([O-])c2ccccc2oc1=O ZINC000073243050 203261783 /nfs/dbraw/zinc/26/17/83/203261783.db2.gz STIKSPGDAMQEPX-HNNXBMFYSA-N 0 1 331.412 3.293 40 0 EGABMN CC(C)c1ccc([C@H](CNC(=O)c2csnn2)N2CCCC2)cc1 ZINC000041154510 204008449 /nfs/dbraw/zinc/00/84/49/204008449.db2.gz BWFRODFZSQRSDP-KRWDZBQOSA-N 0 1 344.484 3.228 40 0 EGABMN CCOc1cc(/C=C/[C@H]2C=C(C(F)(F)F)NC(=O)N2)ccc1OC ZINC000000813673 206255433 /nfs/dbraw/zinc/25/54/33/206255433.db2.gz WWKFOZRCQHHXAM-MALLOTDXSA-N 0 1 342.317 3.235 40 0 EGABMN COc1ccc(CN2CCC(NC(=O)CC3CCCC3)CC2)s1 ZINC000093321503 218215141 /nfs/dbraw/zinc/21/51/41/218215141.db2.gz MPEUUGZADDTCLK-UHFFFAOYSA-N 0 1 336.501 3.418 40 0 EGABMN CCc1cc(C(=O)N2CCCCC[C@@H]2C[C@H](O)c2ccco2)n[nH]1 ZINC000095434193 218376491 /nfs/dbraw/zinc/37/64/91/218376491.db2.gz CHJIETGEFSKPOD-ZBFHGGJFSA-N 0 1 331.416 3.074 40 0 EGABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2)C1 ZINC000257309802 279007301 /nfs/dbraw/zinc/00/73/01/279007301.db2.gz UCLDJTHHVBBGAC-KRWDZBQOSA-N 0 1 338.455 3.338 40 0 EGABMN O=C(c1ccc2c(c1)CCCCC2=O)N1CCCC[C@@H]1c1nnc[nH]1 ZINC000295631140 308345162 /nfs/dbraw/zinc/34/51/62/308345162.db2.gz ACRFUPKBCFEIHI-MRXNPFEDSA-N 0 1 338.411 3.081 40 0 EGABMN Cn1cc(CN[C@@H]2CCOc3ccc(F)cc32)c(-c2cccnc2)n1 ZINC000189587970 455220867 /nfs/dbraw/zinc/22/08/67/455220867.db2.gz TWFXFQSSVQPJJN-QGZVFWFLSA-N 0 1 338.386 3.235 40 0 EGABMN C[N@H+]1CCc2ncnc(Sc3ncc(-c4ccc(F)cc4)o3)c2C1 ZINC000240626646 455264678 /nfs/dbraw/zinc/26/46/78/455264678.db2.gz HIIZDOBXGUNQSL-UHFFFAOYSA-N 0 1 342.399 3.410 40 0 EGABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cccc(F)c1 ZINC000000365879 452572858 /nfs/dbraw/zinc/57/28/58/452572858.db2.gz ZEKNQYMEYHRPRI-KRWDZBQOSA-N 0 1 340.354 3.154 40 0 EGABMN COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1C ZINC000002648068 452711776 /nfs/dbraw/zinc/71/17/76/452711776.db2.gz FMYGBXHQQAVNGQ-UHFFFAOYSA-N 0 1 339.800 3.236 40 0 EGABMN O=S(=O)(CCN1CC=C(c2ccccc2)CC1)Oc1ccccc1 ZINC000007650893 453097931 /nfs/dbraw/zinc/09/79/31/453097931.db2.gz JCKYVASWRFEQME-UHFFFAOYSA-N 0 1 343.448 3.185 40 0 EGABMN CC(C)(C)c1cc2nc3c(c(=O)n2[n-]1)C[N@@H+](Cc1cccs1)CC3 ZINC000012219929 453350062 /nfs/dbraw/zinc/35/00/62/453350062.db2.gz SLRNYNMIHPHGFA-UHFFFAOYSA-N 0 1 342.468 3.352 40 0 EGABMN Cc1nc2cc([C@H]3CC[N@@H+](Cc4cccc(F)c4)C3)[n-]n2c(=O)c1C ZINC000012255193 453351630 /nfs/dbraw/zinc/35/16/30/453351630.db2.gz DWCYEMRZHXXBFI-HNNXBMFYSA-N 0 1 340.402 3.180 40 0 EGABMN O=c1[nH]c2cc3c(cc2cc1CNCc1ccc(Cl)cc1)OCO3 ZINC000013566537 453470295 /nfs/dbraw/zinc/47/02/95/453470295.db2.gz RQAPFVZPBCJBQM-UHFFFAOYSA-N 0 1 342.782 3.200 40 0 EGABMN O=C(NCCN1CCCCC1)Nc1c[nH]c2c(Cl)cccc2c1=O ZINC000013565999 453470573 /nfs/dbraw/zinc/47/05/73/453470573.db2.gz PRUIONNGAHDIFX-UHFFFAOYSA-N 0 1 348.834 3.201 40 0 EGABMN COc1ccc(NS(=O)(=O)c2cc(C)sc2C)c(OC)c1 ZINC000032532067 453876973 /nfs/dbraw/zinc/87/69/73/453876973.db2.gz KGTJZAYYVGOFHC-UHFFFAOYSA-N 0 1 327.427 3.183 40 0 EGABMN Cc1cc(C)n(Cc2cccc(Nc3ncnc4[nH]c(C)nc43)c2)n1 ZINC000046087789 454216734 /nfs/dbraw/zinc/21/67/34/454216734.db2.gz DLZZINQIDKEJCA-UHFFFAOYSA-N 0 1 333.399 3.267 40 0 EGABMN CCC[C@H](NCc1cccc(O)c1)C(=O)N1CCc2sccc2C1 ZINC000096403573 454322252 /nfs/dbraw/zinc/32/22/52/454322252.db2.gz RXBDOPMGAYVLTN-KRWDZBQOSA-N 0 1 344.480 3.297 40 0 EGABMN COc1ccc(CC[C@H]2CCCCN2C(=O)c2cnc[nH]2)cc1OC ZINC000096413184 454330330 /nfs/dbraw/zinc/33/03/30/454330330.db2.gz GCDRKCLKRGAGTO-OAHLLOKOSA-N 0 1 343.427 3.054 40 0 EGABMN CC1(C)CC(NC(=O)CCc2ccc([O-])c(Cl)c2)CC(C)(C)[NH2+]1 ZINC000161575619 454704446 /nfs/dbraw/zinc/70/44/46/454704446.db2.gz QHDZPVXDMAUHRA-UHFFFAOYSA-N 0 1 338.879 3.404 40 0 EGABMN Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(C)c(-c3ncco3)c2)n[nH]1 ZINC000163356062 454842141 /nfs/dbraw/zinc/84/21/41/454842141.db2.gz BYDREZLMBFPCQM-GFCCVEGCSA-N 0 1 339.399 3.434 40 0 EGABMN CCC[C@H](N[C@H](C)c1c[nH]nc1C)C(=O)N1CCc2sccc2C1 ZINC000180407230 455164626 /nfs/dbraw/zinc/16/46/26/455164626.db2.gz BCMQNJNIUNOMKN-WBMJQRKESA-N 0 1 346.500 3.184 40 0 EGABMN C[C@@H](NC(=O)C(C)(C)c1csc(-c2cccs2)n1)c1nnc[nH]1 ZINC000252478029 455807454 /nfs/dbraw/zinc/80/74/54/455807454.db2.gz AAFDTRXIJAQGFG-SECBINFHSA-N 0 1 347.469 3.145 40 0 EGABMN CC(=O)NC[C@@H]1CCCN(CCc2cc(Cl)cc(Cl)c2)C1 ZINC000194439916 455842480 /nfs/dbraw/zinc/84/24/80/455842480.db2.gz GRLXNWHCTPSIDR-AWEZNQCLSA-N 0 1 329.271 3.384 40 0 EGABMN COc1ccc(C(=O)N2CCC[C@H]2c2cccc(CN(C)C)n2)cc1 ZINC000257304558 455886325 /nfs/dbraw/zinc/88/63/25/455886325.db2.gz SMESGFGQBOBBCE-IBGZPJMESA-N 0 1 339.439 3.129 40 0 EGABMN Cc1nc(CN2CCC[C@@H](Cc3cnc(N(C)C)cn3)CC2)cs1 ZINC000257312595 455889235 /nfs/dbraw/zinc/88/92/35/455889235.db2.gz UOSMMRRHNWMMJS-OAHLLOKOSA-N 0 1 345.516 3.152 40 0 EGABMN O=C(CCNCc1sccc1Br)NC1CCCC1 ZINC000195564507 455986431 /nfs/dbraw/zinc/98/64/31/455986431.db2.gz NINLPSCZWWPZHN-UHFFFAOYSA-N 0 1 331.279 3.049 40 0 EGABMN Cc1cc([C@H]2CCCN(C(=O)N[C@H](C)c3ncc(C)s3)C2)n[nH]1 ZINC000282743003 456611603 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