smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@H](NC(=O)[O-])[C@H](C)C2)c1 ZINC000830465330 603567247 /nfs/dbraw/zinc/56/72/47/603567247.db2.gz JMINPAPSBRSCIA-OCCSQVGLSA-N 0 2 348.403 0.734 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@H](NC(=O)[O-])[C@H](C)C2)c1 ZINC000830465330 603567250 /nfs/dbraw/zinc/56/72/50/603567250.db2.gz JMINPAPSBRSCIA-OCCSQVGLSA-N 0 2 348.403 0.734 20 50 ECGDLN O=C([O-])NC[C@@H]1CCC[N@@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000834220069 605341697 /nfs/dbraw/zinc/34/16/97/605341697.db2.gz JCFPQEVUUKAFRO-VIFPVBQESA-N 0 2 326.378 0.241 20 50 ECGDLN O=C([O-])NC[C@@H]1CCC[N@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000834220069 605341703 /nfs/dbraw/zinc/34/17/03/605341703.db2.gz JCFPQEVUUKAFRO-VIFPVBQESA-N 0 2 326.378 0.241 20 50 ECGDLN O=C([O-])NCC(=O)NNC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000834199954 605459764 /nfs/dbraw/zinc/45/97/64/605459764.db2.gz AMLYFUZERGTRJL-LBPRGKRZSA-N 0 2 338.339 0.205 20 50 ECGDLN O=C([O-])NCC(=O)NNC(=O)[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000834199954 605459766 /nfs/dbraw/zinc/45/97/66/605459766.db2.gz AMLYFUZERGTRJL-LBPRGKRZSA-N 0 2 338.339 0.205 20 50 ECGDLN Cc1cnn(CCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826320676 608579737 /nfs/dbraw/zinc/57/97/37/608579737.db2.gz ZIOBFSYVXWJHBV-UHFFFAOYSA-N 0 2 347.770 0.953 20 50 ECGDLN O=C([O-])NCC(=O)NNC(=O)[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000834199953 605459827 /nfs/dbraw/zinc/45/98/27/605459827.db2.gz AMLYFUZERGTRJL-GFCCVEGCSA-N 0 2 338.339 0.205 20 50 ECGDLN O=C([O-])NCC(=O)NNC(=O)[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000834199953 605459828 /nfs/dbraw/zinc/45/98/28/605459828.db2.gz AMLYFUZERGTRJL-GFCCVEGCSA-N 0 2 338.339 0.205 20 50 ECGDLN O=C([O-])NCCCC(=O)NNC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccn1 ZINC000834231399 605978428 /nfs/dbraw/zinc/97/84/28/605978428.db2.gz OEJZBSOENCFAJO-ZDUSSCGKSA-N 0 2 349.391 0.241 20 50 ECGDLN O=C([O-])NCCCC(=O)NNC(=O)[C@@H]1CCC[N@H+]1Cc1ccccn1 ZINC000834231399 605978430 /nfs/dbraw/zinc/97/84/30/605978430.db2.gz OEJZBSOENCFAJO-ZDUSSCGKSA-N 0 2 349.391 0.241 20 50 ECGDLN O=C(NNc1ncnc2nc[nH]c21)c1sccc1-c1nn[nH]n1 ZINC000823284147 599370106 /nfs/dbraw/zinc/37/01/06/599370106.db2.gz DKIRWZYBUYQSBQ-UHFFFAOYSA-N 0 2 328.321 0.351 20 50 ECGDLN O=C(NNc1ncnc2[nH]cnc21)c1sccc1-c1nn[nH]n1 ZINC000823284147 599370108 /nfs/dbraw/zinc/37/01/08/599370108.db2.gz DKIRWZYBUYQSBQ-UHFFFAOYSA-N 0 2 328.321 0.351 20 50 ECGDLN O=C([O-])N(CC(=O)NNc1cc[nH+]cc1Cl)C[C@H]1CCCO1 ZINC000831474702 603804695 /nfs/dbraw/zinc/80/46/95/603804695.db2.gz SDZOYWROSKMLBL-SECBINFHSA-N 0 2 328.756 0.759 20 50 ECGDLN Cc1cccn2cc(CC(=O)NNC(=O)CCCNC(=O)[O-])[nH+]c12 ZINC000833908573 605974522 /nfs/dbraw/zinc/97/45/22/605974522.db2.gz DHHYLEDWEZKASQ-UHFFFAOYSA-N 0 2 333.348 0.380 20 50 ECGDLN C[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)n1cccn1 ZINC000824040279 608571246 /nfs/dbraw/zinc/57/12/46/608571246.db2.gz NZPQBJQDEZMQTL-ZETCQYMHSA-N 0 2 333.743 0.816 20 50 ECGDLN COCCOCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826161252 608573412 /nfs/dbraw/zinc/57/34/12/608573412.db2.gz ZHAZJXFWQKNDMJ-UHFFFAOYSA-N 0 2 341.759 0.411 20 50 ECGDLN Cc1n[nH]c(SCC(=O)NNc2ccc(-c3nn[nH]n3)cc2)n1 ZINC000826322709 607340747 /nfs/dbraw/zinc/34/07/47/607340747.db2.gz YIHLQKOTAAWNHM-UHFFFAOYSA-N 0 2 331.365 0.529 20 50 ECGDLN CC(C)(C)C(=O)NNC(=O)C[N@H+](CCc1ccccc1)CC(=O)[O-] ZINC000833421883 605246062 /nfs/dbraw/zinc/24/60/62/605246062.db2.gz JZWVQWYALULBPY-UHFFFAOYSA-N 0 2 335.404 0.809 20 50 ECGDLN CC(C)(C)C(=O)NNC(=O)C[N@@H+](CCc1ccccc1)CC(=O)[O-] ZINC000833421883 605246063 /nfs/dbraw/zinc/24/60/63/605246063.db2.gz JZWVQWYALULBPY-UHFFFAOYSA-N 0 2 335.404 0.809 20 50 ECGDLN CSCC[C@@H](O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826228686 608628026 /nfs/dbraw/zinc/62/80/26/608628026.db2.gz XGAGLUPRWJOSFJ-SSDOTTSWSA-N 0 2 343.800 0.472 20 50 ECGDLN Cc1c[nH]cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1=O ZINC000826318880 609351701 /nfs/dbraw/zinc/35/17/01/609351701.db2.gz DUBVRFHIIVCWRN-UHFFFAOYSA-N 0 2 346.738 0.669 20 50 ECGDLN CCC[N@H+](CC(=O)[O-])CC(=O)NNC(=O)c1ccccc1Cl ZINC000829473068 604966585 /nfs/dbraw/zinc/96/65/85/604966585.db2.gz LVOPBDPCUOMTEL-UHFFFAOYSA-N 0 2 327.768 0.898 20 50 ECGDLN CCC[N@@H+](CC(=O)[O-])CC(=O)NNC(=O)c1ccccc1Cl ZINC000829473068 604966588 /nfs/dbraw/zinc/96/65/88/604966588.db2.gz LVOPBDPCUOMTEL-UHFFFAOYSA-N 0 2 327.768 0.898 20 50 ECGDLN CCc1nn(C)cc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825759487 608168426 /nfs/dbraw/zinc/16/84/26/608168426.db2.gz JQGISUDOOLULPX-UHFFFAOYSA-N 0 2 347.770 0.968 20 50 ECGDLN O=C([O-])N1CCC[C@H](OCC(=O)NNc2cc[nH+]cc2Cl)C1 ZINC000831516566 605396140 /nfs/dbraw/zinc/39/61/40/605396140.db2.gz GHXFFCAKSUTIND-VIFPVBQESA-N 0 2 328.756 0.759 20 50 ECGDLN CC(=NNC(=O)NCC(=O)[O-])[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000833384317 605589068 /nfs/dbraw/zinc/58/90/68/605589068.db2.gz HCCYNPQYTIOGHD-AWEZNQCLSA-N 0 2 334.376 0.647 20 50 ECGDLN CC(=NNC(=O)NCC(=O)[O-])[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000833384317 605589072 /nfs/dbraw/zinc/58/90/72/605589072.db2.gz HCCYNPQYTIOGHD-AWEZNQCLSA-N 0 2 334.376 0.647 20 50 ECGDLN N#Cc1ccc(C(=O)NNC(=O)C[NH+]2CCC(NC(=O)[O-])CC2)cc1 ZINC000831122410 603551488 /nfs/dbraw/zinc/55/14/88/603551488.db2.gz GUHHTEMLVMPBMH-UHFFFAOYSA-N 0 2 345.359 0.051 20 50 ECGDLN O=C(C[NH+]1CCC(N(CC2CC2)C(=O)[O-])CC1)NNC(=O)C1CC1 ZINC000831480454 604231383 /nfs/dbraw/zinc/23/13/83/604231383.db2.gz QCXJIXQDXZVANQ-UHFFFAOYSA-N 0 2 338.408 0.398 20 50 ECGDLN O=C(CCn1cc[nH+]c1)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000826409594 608575142 /nfs/dbraw/zinc/57/51/42/608575142.db2.gz GPHVFYSHHGFMQW-UHFFFAOYSA-N 0 2 333.743 0.645 20 50 ECGDLN NC(=O)c1c[nH]c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826392530 608579953 /nfs/dbraw/zinc/57/99/53/608579953.db2.gz BNTVHRVILILJAQ-UHFFFAOYSA-N 0 2 347.726 0.099 20 50 ECGDLN CC(=NNC(=O)NCC(=O)[O-])[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000833384321 605589224 /nfs/dbraw/zinc/58/92/24/605589224.db2.gz HCCYNPQYTIOGHD-CQSZACIVSA-N 0 2 334.376 0.647 20 50 ECGDLN CC(=NNC(=O)NCC(=O)[O-])[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000833384321 605589226 /nfs/dbraw/zinc/58/92/26/605589226.db2.gz HCCYNPQYTIOGHD-CQSZACIVSA-N 0 2 334.376 0.647 20 50 ECGDLN O=C(C=Cc1ccccc1-c1nn[nH]n1)NNc1ncc(F)cn1 ZINC000826401781 608075686 /nfs/dbraw/zinc/07/56/86/608075686.db2.gz GMLFVIKIXJIWLR-WAYWQWQTSA-N 0 2 326.295 0.952 20 50 ECGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H](O)c1cccnc1 ZINC000826445009 608575138 /nfs/dbraw/zinc/57/51/38/608575138.db2.gz CQHRTFOPDRSQGT-LLVKDONJSA-N 0 2 346.738 0.487 20 50 ECGDLN Cc1c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cnn1C ZINC000826234621 608578630 /nfs/dbraw/zinc/57/86/30/608578630.db2.gz GPBXKXHIKRZMLL-UHFFFAOYSA-N 0 2 333.743 0.714 20 50 ECGDLN O=C(C=Cc1cnccn1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826402749 608628022 /nfs/dbraw/zinc/62/80/22/608628022.db2.gz AYYVDZBESGFJIE-OWOJBTEDSA-N 0 2 343.738 0.862 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@@H](NC(=O)[O-])[C@@H](C)C2)c1 ZINC000830465328 603567279 /nfs/dbraw/zinc/56/72/79/603567279.db2.gz JMINPAPSBRSCIA-GXTWGEPZSA-N 0 2 348.403 0.734 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@@H](NC(=O)[O-])[C@@H](C)C2)c1 ZINC000830465328 603567285 /nfs/dbraw/zinc/56/72/85/603567285.db2.gz JMINPAPSBRSCIA-GXTWGEPZSA-N 0 2 348.403 0.734 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@H](N(C)C(=O)[O-])C2)c1 ZINC000830465134 603840499 /nfs/dbraw/zinc/84/04/99/603840499.db2.gz IXJNQRXPINQILB-ZDUSSCGKSA-N 0 2 334.376 0.440 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@H](N(C)C(=O)[O-])C2)c1 ZINC000830465134 603840500 /nfs/dbraw/zinc/84/05/00/603840500.db2.gz IXJNQRXPINQILB-ZDUSSCGKSA-N 0 2 334.376 0.440 20 50 ECGDLN C[C@@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNc1ncc(F)cn1 ZINC000824745120 608037580 /nfs/dbraw/zinc/03/75/80/608037580.db2.gz MVFZKRVJRAPNSK-MRVPVSSYSA-N 0 2 344.310 0.706 20 50 ECGDLN Cn1cc(CCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cn1 ZINC000826360216 608576423 /nfs/dbraw/zinc/57/64/23/608576423.db2.gz BQYRZEVRODKFDV-UHFFFAOYSA-N 0 2 347.770 0.725 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[NH+]2CCC(NC(=O)[O-])CC2)c1 ZINC000830466620 603549869 /nfs/dbraw/zinc/54/98/69/603549869.db2.gz ZCANFNPDJRXCKT-UHFFFAOYSA-N 0 2 334.376 0.488 20 50 ECGDLN CN(C(=O)[O-])[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2cccc(C#N)c2)C1 ZINC000827882250 603841438 /nfs/dbraw/zinc/84/14/38/603841438.db2.gz MYYWCGLTRYPCSB-CYBMUJFWSA-N 0 2 345.359 0.003 20 50 ECGDLN CN(C(=O)[O-])[C@@H]1CC[N@@H+](CC(=O)NNC(=O)c2cccc(C#N)c2)C1 ZINC000827882250 603841441 /nfs/dbraw/zinc/84/14/41/603841441.db2.gz MYYWCGLTRYPCSB-CYBMUJFWSA-N 0 2 345.359 0.003 20 50 ECGDLN CN(C(=O)[O-])[C@H]1CC[N@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C1 ZINC000827882974 603847429 /nfs/dbraw/zinc/84/74/29/603847429.db2.gz VWEVESRSEITMQS-LBPRGKRZSA-N 0 2 338.339 0.271 20 50 ECGDLN CN(C(=O)[O-])[C@H]1CC[N@@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C1 ZINC000827882974 603847432 /nfs/dbraw/zinc/84/74/32/603847432.db2.gz VWEVESRSEITMQS-LBPRGKRZSA-N 0 2 338.339 0.271 20 50 ECGDLN Cc1ccccc1CC(=O)NNC(=O)C[N@H+]1CC[C@@H](N(C)C(=O)[O-])C1 ZINC000830567504 605160089 /nfs/dbraw/zinc/16/00/89/605160089.db2.gz PWIIWUQOIYPQMY-CQSZACIVSA-N 0 2 348.403 0.369 20 50 ECGDLN Cc1ccccc1CC(=O)NNC(=O)C[N@@H+]1CC[C@@H](N(C)C(=O)[O-])C1 ZINC000830567504 605160093 /nfs/dbraw/zinc/16/00/93/605160093.db2.gz PWIIWUQOIYPQMY-CQSZACIVSA-N 0 2 348.403 0.369 20 50 ECGDLN O=C(COc1cccc(-c2nn[nH]n2)c1)NNc1ncc(F)cn1 ZINC000826418817 608038340 /nfs/dbraw/zinc/03/83/40/608038340.db2.gz XRLUAKZGLPBGSU-UHFFFAOYSA-N 0 2 330.283 0.318 20 50 ECGDLN C[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cnn(C)c1 ZINC000824041134 608580882 /nfs/dbraw/zinc/58/08/82/608580882.db2.gz XQGCWRYIEUPSTO-ZETCQYMHSA-N 0 2 347.770 0.895 20 50 ECGDLN Cc1nccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)n1 ZINC000826330580 608582039 /nfs/dbraw/zinc/58/20/39/608582039.db2.gz ZTJVBIKVUFKPIY-UHFFFAOYSA-N 0 2 331.727 0.770 20 50 ECGDLN O=C(COc1ccc(-c2nn[nH]n2)cc1)NNc1ncc(F)cn1 ZINC000826417670 608038301 /nfs/dbraw/zinc/03/83/01/608038301.db2.gz ZEVFIMNZUSPOLG-UHFFFAOYSA-N 0 2 330.283 0.318 20 50 ECGDLN CCc1ccnc(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)c1 ZINC000825728542 608426807 /nfs/dbraw/zinc/42/68/07/608426807.db2.gz PDDKDKGDNRLLMF-UHFFFAOYSA-N 0 2 337.343 0.899 20 50 ECGDLN O=C([O-])NC1CC[NH+](CC(=O)NNc2cccnc2Cl)CC1 ZINC000832386836 605160358 /nfs/dbraw/zinc/16/03/58/605160358.db2.gz ORSKGMLJBGREDP-UHFFFAOYSA-N 0 2 327.772 0.910 20 50 ECGDLN O=C([O-])NC[C@@H]1CCCC[N@@H+]1CC(=O)NNC(=O)c1ccccc1 ZINC000834219740 605338499 /nfs/dbraw/zinc/33/84/99/605338499.db2.gz LMPUIQWSKCEMNZ-ZDUSSCGKSA-N 0 2 334.376 0.570 20 50 ECGDLN O=C([O-])NC[C@@H]1CCCC[N@H+]1CC(=O)NNC(=O)c1ccccc1 ZINC000834219740 605338505 /nfs/dbraw/zinc/33/85/05/605338505.db2.gz LMPUIQWSKCEMNZ-ZDUSSCGKSA-N 0 2 334.376 0.570 20 50 ECGDLN O=C([O-])N1CCC[C@@H](OCC(=O)NNc2cc[nH+]cc2Cl)C1 ZINC000831516564 605395889 /nfs/dbraw/zinc/39/58/89/605395889.db2.gz GHXFFCAKSUTIND-SECBINFHSA-N 0 2 328.756 0.759 20 50 ECGDLN C[C@@H]1C[C@@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000833833638 605907907 /nfs/dbraw/zinc/90/79/07/605907907.db2.gz ZDGQICSULWVOGG-ZJUUUORDSA-N 0 2 340.405 0.487 20 50 ECGDLN C[C@@H]1C[C@@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000833833638 605907911 /nfs/dbraw/zinc/90/79/11/605907911.db2.gz ZDGQICSULWVOGG-ZJUUUORDSA-N 0 2 340.405 0.487 20 50 ECGDLN CCOCCOCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825598704 608571676 /nfs/dbraw/zinc/57/16/76/608571676.db2.gz AKWNHUHYISQYJJ-UHFFFAOYSA-N 0 2 341.759 0.411 20 50 ECGDLN Cc1cnn(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826320363 608578586 /nfs/dbraw/zinc/57/85/86/608578586.db2.gz NVOPDDBRQUDJBC-UHFFFAOYSA-N 0 2 333.743 0.563 20 50 ECGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@@H]1[C@H]2CCCO[C@H]21 ZINC000826445387 609166831 /nfs/dbraw/zinc/16/68/31/609166831.db2.gz SAQCKEXMZARBLX-AVPPRXQKSA-N 0 2 335.755 0.783 20 50 ECGDLN O=C(C[N@H+]1C[C@@H](C2CCCCC2)C[C@@H]1C(=O)[O-])NNC(=O)C1CC1 ZINC000833105021 601540491 /nfs/dbraw/zinc/54/04/91/601540491.db2.gz GNTBFTBNZZHADO-UONOGXRCSA-N 0 2 337.420 0.899 20 50 ECGDLN O=C(C[N@@H+]1C[C@@H](C2CCCCC2)C[C@@H]1C(=O)[O-])NNC(=O)C1CC1 ZINC000833105021 601540495 /nfs/dbraw/zinc/54/04/95/601540495.db2.gz GNTBFTBNZZHADO-UONOGXRCSA-N 0 2 337.420 0.899 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@@H](NC(=O)[O-])[C@H](C)C2)c1 ZINC000830465331 603567270 /nfs/dbraw/zinc/56/72/70/603567270.db2.gz JMINPAPSBRSCIA-TZMCWYRMSA-N 0 2 348.403 0.734 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@@H](NC(=O)[O-])[C@H](C)C2)c1 ZINC000830465331 603567273 /nfs/dbraw/zinc/56/72/73/603567273.db2.gz JMINPAPSBRSCIA-TZMCWYRMSA-N 0 2 348.403 0.734 20 50 ECGDLN COCCCOCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826156571 608591611 /nfs/dbraw/zinc/59/16/11/608591611.db2.gz KHWHMUFMMYIVIR-UHFFFAOYSA-N 0 2 341.759 0.411 20 50 ECGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@@H]1[C@@H]2CCCO[C@H]12 ZINC000826445390 609167011 /nfs/dbraw/zinc/16/70/11/609167011.db2.gz SAQCKEXMZARBLX-XROYCOCOSA-N 0 2 335.755 0.783 20 50 ECGDLN Cc1n[nH]c(SCC(=O)NNc2cccc(-c3nn[nH]n3)c2)n1 ZINC000826322185 607713943 /nfs/dbraw/zinc/71/39/43/607713943.db2.gz BMKYGFSWBHUQDN-UHFFFAOYSA-N 0 2 331.365 0.529 20 50 ECGDLN CCC(=O)N[C@H](C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825034603 608573456 /nfs/dbraw/zinc/57/34/56/608573456.db2.gz MWGPPBRBRKUZEO-ZCFIWIBFSA-N 0 2 338.759 0.273 20 50 ECGDLN Cc1ccc(C(=O)NNC(=O)C[N@H+](CC(=O)[O-])C2CCOCC2)cc1 ZINC000832911598 601045612 /nfs/dbraw/zinc/04/56/12/601045612.db2.gz HGURJBSVCRKQFE-UHFFFAOYSA-N 0 2 349.387 0.322 20 50 ECGDLN Cc1ccc(C(=O)NNC(=O)C[N@@H+](CC(=O)[O-])C2CCOCC2)cc1 ZINC000832911598 601045616 /nfs/dbraw/zinc/04/56/16/601045616.db2.gz HGURJBSVCRKQFE-UHFFFAOYSA-N 0 2 349.387 0.322 20 50 ECGDLN O=C(C[N@H+]1C[C@@H](C2CCCCC2)C[C@H]1C(=O)[O-])NNC(=O)C1CC1 ZINC000833105014 601540700 /nfs/dbraw/zinc/54/07/00/601540700.db2.gz GNTBFTBNZZHADO-KBPBESRZSA-N 0 2 337.420 0.899 20 50 ECGDLN O=C(C[N@@H+]1C[C@@H](C2CCCCC2)C[C@H]1C(=O)[O-])NNC(=O)C1CC1 ZINC000833105014 601540701 /nfs/dbraw/zinc/54/07/01/601540701.db2.gz GNTBFTBNZZHADO-KBPBESRZSA-N 0 2 337.420 0.899 20 50 ECGDLN C[C@H](CNC(=O)[O-])[N@H+](C)CC(=O)NNC(=O)c1ccccc1Cl ZINC000824966196 603559271 /nfs/dbraw/zinc/55/92/71/603559271.db2.gz AOEILUYWDSDSSH-SECBINFHSA-N 0 2 342.783 0.689 20 50 ECGDLN C[C@H](CNC(=O)[O-])[N@@H+](C)CC(=O)NNC(=O)c1ccccc1Cl ZINC000824966196 603559274 /nfs/dbraw/zinc/55/92/74/603559274.db2.gz AOEILUYWDSDSSH-SECBINFHSA-N 0 2 342.783 0.689 20 50 ECGDLN C[N@H+](CC(=O)NNC(=O)c1cccs1)CC(C)(C)CNC(=O)[O-] ZINC000828114393 603628804 /nfs/dbraw/zinc/62/88/04/603628804.db2.gz GWJOPEMINKGKRI-UHFFFAOYSA-N 0 2 342.421 0.735 20 50 ECGDLN C[N@@H+](CC(=O)NNC(=O)c1cccs1)CC(C)(C)CNC(=O)[O-] ZINC000828114393 603628808 /nfs/dbraw/zinc/62/88/08/603628808.db2.gz GWJOPEMINKGKRI-UHFFFAOYSA-N 0 2 342.421 0.735 20 50 ECGDLN O=C([O-])NCC(=O)NNC(=O)NCc1ccccc1Cn1cc[nH+]c1 ZINC000834205366 605503931 /nfs/dbraw/zinc/50/39/31/605503931.db2.gz YYUVENKTZFARSU-UHFFFAOYSA-N 0 2 346.347 0.029 20 50 ECGDLN CN(C(=O)[O-])[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C1 ZINC000827882973 603847179 /nfs/dbraw/zinc/84/71/79/603847179.db2.gz VWEVESRSEITMQS-GFCCVEGCSA-N 0 2 338.339 0.271 20 50 ECGDLN CN(C(=O)[O-])[C@@H]1CC[N@@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C1 ZINC000827882973 603847184 /nfs/dbraw/zinc/84/71/84/603847184.db2.gz VWEVESRSEITMQS-GFCCVEGCSA-N 0 2 338.339 0.271 20 50 ECGDLN O=C(CCc1ccc(-c2nn[nH]n2)cc1)NNc1ncc(F)cn1 ZINC000826408514 608037394 /nfs/dbraw/zinc/03/73/94/608037394.db2.gz JLDMTACDRPRGJJ-UHFFFAOYSA-N 0 2 328.311 0.872 20 50 ECGDLN O=C([O-])N(CC(=O)NNc1cc[nH+]cc1Cl)C[C@@H]1CCCO1 ZINC000831474703 603804793 /nfs/dbraw/zinc/80/47/93/603804793.db2.gz SDZOYWROSKMLBL-VIFPVBQESA-N 0 2 328.756 0.759 20 50 ECGDLN Cc1ccc(C(=O)NNC(=O)C[N@H+]2CC[C@@H](N(C)C(=O)[O-])C2)cc1 ZINC000830225648 603844605 /nfs/dbraw/zinc/84/46/05/603844605.db2.gz RZBPDPPRTNTDEI-CYBMUJFWSA-N 0 2 334.376 0.440 20 50 ECGDLN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CC[C@@H](N(C)C(=O)[O-])C2)cc1 ZINC000830225648 603844608 /nfs/dbraw/zinc/84/46/08/603844608.db2.gz RZBPDPPRTNTDEI-CYBMUJFWSA-N 0 2 334.376 0.440 20 50 ECGDLN C[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)n1cncn1 ZINC000824040654 608575482 /nfs/dbraw/zinc/57/54/82/608575482.db2.gz RYXVZIQODYWGHJ-ZCFIWIBFSA-N 0 2 334.731 0.211 20 50 ECGDLN N#Cc1cccc(C(=O)NNC(=O)C[N@H+]2CCC[C@H]2CNC(=O)[O-])c1 ZINC000833976068 606093447 /nfs/dbraw/zinc/09/34/47/606093447.db2.gz CJNAMGHSWATAAD-ZDUSSCGKSA-N 0 2 345.359 0.051 20 50 ECGDLN N#Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CCC[C@H]2CNC(=O)[O-])c1 ZINC000833976068 606093451 /nfs/dbraw/zinc/09/34/51/606093451.db2.gz CJNAMGHSWATAAD-ZDUSSCGKSA-N 0 2 345.359 0.051 20 50 ECGDLN Cc1ncc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(N)n1 ZINC000826329944 608574567 /nfs/dbraw/zinc/57/45/67/608574567.db2.gz ZAKLXBKJCGJUNP-UHFFFAOYSA-N 0 2 346.742 0.353 20 50 ECGDLN CC(C)[C@@H](O)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824206853 608575478 /nfs/dbraw/zinc/57/54/78/608575478.db2.gz KNEVOSZDKUMDPU-QMMMGPOBSA-N 0 2 325.760 0.765 20 50 ECGDLN C[C@@H](NC(=O)[O-])[C@H]1CCCC[N@@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000825193833 603553972 /nfs/dbraw/zinc/55/39/72/603553972.db2.gz LSPOYXMSVUOJLH-GHMZBOCLSA-N 0 2 328.413 0.691 20 50 ECGDLN C[C@@H](NC(=O)[O-])[C@H]1CCCC[N@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000825193833 603553973 /nfs/dbraw/zinc/55/39/73/603553973.db2.gz LSPOYXMSVUOJLH-GHMZBOCLSA-N 0 2 328.413 0.691 20 50 ECGDLN O=C(NN=c1[nH]c2ccccc2c(=O)[nH]1)c1ccc(-c2nn[nH]n2)nc1 ZINC000823284037 606913469 /nfs/dbraw/zinc/91/34/69/606913469.db2.gz AFDHRXKKYIHJKR-UHFFFAOYSA-N 0 2 349.314 0.667 20 50 ECGDLN N#Cc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)nc1 ZINC000826384479 608579892 /nfs/dbraw/zinc/57/98/92/608579892.db2.gz XDKZETKFTMAQSB-UHFFFAOYSA-N 0 2 341.722 0.939 20 50 ECGDLN O=C(CCCn1cncn1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826406558 608579955 /nfs/dbraw/zinc/57/99/55/608579955.db2.gz CBHSFZQPIKJJFP-UHFFFAOYSA-N 0 2 348.758 0.430 20 50 ECGDLN Cn1cc(C=CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cn1 ZINC000826359283 608627948 /nfs/dbraw/zinc/62/79/48/608627948.db2.gz BLZCFLHWPOFEHM-NSCUHMNNSA-N 0 2 345.754 0.805 20 50 ECGDLN O=C([O-])NCCCC(=O)NNC(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000834230152 605976467 /nfs/dbraw/zinc/97/64/67/605976467.db2.gz SRRRBEIGIQBVGP-UHFFFAOYSA-N 0 2 345.359 0.740 20 50 ECGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)[O-] ZINC000824170792 603982750 /nfs/dbraw/zinc/98/27/50/603982750.db2.gz RZYVUPLQORCEAL-XQQFMLRXSA-N 0 2 340.424 0.785 20 50 ECGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)[O-] ZINC000824170792 603982754 /nfs/dbraw/zinc/98/27/54/603982754.db2.gz RZYVUPLQORCEAL-XQQFMLRXSA-N 0 2 340.424 0.785 20 50 ECGDLN O=C([O-])NCCCC(=O)NNC(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000834232674 605817070 /nfs/dbraw/zinc/81/70/70/605817070.db2.gz UYXDLVQPPKBLEA-UHFFFAOYSA-N 0 2 338.368 0.098 20 50 ECGDLN O=C(C=Cc1ccccc1-c1nn[nH]n1)NNc1ncc(F)cn1 ZINC000826401780 608075561 /nfs/dbraw/zinc/07/55/61/608075561.db2.gz GMLFVIKIXJIWLR-AATRIKPKSA-N 0 2 326.295 0.952 20 50 ECGDLN Cc1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)ncn1 ZINC000826260165 608574887 /nfs/dbraw/zinc/57/48/87/608574887.db2.gz ZITHGDMEXWKJEX-UHFFFAOYSA-N 0 2 331.727 0.770 20 50 ECGDLN CCCC(=O)NCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825225220 608578198 /nfs/dbraw/zinc/57/81/98/608578198.db2.gz OMNKZFMUFSFPPV-UHFFFAOYSA-N 0 2 338.759 0.275 20 50 ECGDLN CCc1c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cnn1C ZINC000825688441 608578543 /nfs/dbraw/zinc/57/85/43/608578543.db2.gz ZUJVVNODJDNBJR-UHFFFAOYSA-N 0 2 347.770 0.968 20 50 ECGDLN O=C(NNC(=O)c1ccccn1)c1ccc(Cl)c(-c2nn[nH]n2)c1 ZINC000826445186 609287388 /nfs/dbraw/zinc/28/73/88/609287388.db2.gz KCTRGUNCZFGXRP-UHFFFAOYSA-N 0 2 343.734 0.990 20 50 ECGDLN CNc1nc(C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)cs1 ZINC000826090950 608078660 /nfs/dbraw/zinc/07/86/60/608078660.db2.gz RUPYBUJTPKACDU-UHFFFAOYSA-N 0 2 344.360 0.440 20 50 ECGDLN COc1ncc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cn1 ZINC000826221459 608581724 /nfs/dbraw/zinc/58/17/24/608581724.db2.gz HAUDGDZLTNVPDQ-UHFFFAOYSA-N 0 2 347.726 0.471 20 50 ECGDLN COCCOCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826160599 608627122 /nfs/dbraw/zinc/62/71/22/608627122.db2.gz YOWIFDCJCJGVQQ-UHFFFAOYSA-N 0 2 327.732 0.021 20 50 ECGDLN CSCC[C@H](O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826228687 608627992 /nfs/dbraw/zinc/62/79/92/608627992.db2.gz XGAGLUPRWJOSFJ-ZETCQYMHSA-N 0 2 343.800 0.472 20 50 ECGDLN CN(CC1CC[NH+](CC(=O)NNC(=O)C(C)(C)C)CC1)C(=O)[O-] ZINC000828260515 603557328 /nfs/dbraw/zinc/55/73/28/603557328.db2.gz UMRNACCKSVORSS-UHFFFAOYSA-N 0 2 328.413 0.502 20 50 ECGDLN C[C@@H]1CCC[N@H+](CC(=O)NNC(=O)C(C)(C)C)[C@H]1CNC(=O)[O-] ZINC000825925985 603715209 /nfs/dbraw/zinc/71/52/09/603715209.db2.gz SRJUOOBUYRNSPH-MNOVXSKESA-N 0 2 328.413 0.548 20 50 ECGDLN C[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)[C@H]1CNC(=O)[O-] ZINC000825925985 603715211 /nfs/dbraw/zinc/71/52/11/603715211.db2.gz SRJUOOBUYRNSPH-MNOVXSKESA-N 0 2 328.413 0.548 20 50 ECGDLN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)[O-] ZINC000823754719 603974378 /nfs/dbraw/zinc/97/43/78/603974378.db2.gz QVKMLWKWLUASIM-MNOVXSKESA-N 0 2 326.397 0.397 20 50 ECGDLN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)[O-] ZINC000823754719 603974379 /nfs/dbraw/zinc/97/43/79/603974379.db2.gz QVKMLWKWLUASIM-MNOVXSKESA-N 0 2 326.397 0.397 20 50 ECGDLN C[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cnn(C)c1 ZINC000824041131 608580885 /nfs/dbraw/zinc/58/08/85/608580885.db2.gz XQGCWRYIEUPSTO-SSDOTTSWSA-N 0 2 347.770 0.895 20 50 ECGDLN Cc1ccc(C(=O)NNC(=O)C[N@H+]2CC[C@H](N(C)C(=O)[O-])C2)cc1 ZINC000830225650 603844797 /nfs/dbraw/zinc/84/47/97/603844797.db2.gz RZBPDPPRTNTDEI-ZDUSSCGKSA-N 0 2 334.376 0.440 20 50 ECGDLN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CC[C@H](N(C)C(=O)[O-])C2)cc1 ZINC000830225650 603844798 /nfs/dbraw/zinc/84/47/98/603844798.db2.gz RZBPDPPRTNTDEI-ZDUSSCGKSA-N 0 2 334.376 0.440 20 50 ECGDLN O=C([O-])NCCCC(=O)NNC(=O)[C@H]1CCC[N@@H+]1Cc1ccccn1 ZINC000834231397 605978449 /nfs/dbraw/zinc/97/84/49/605978449.db2.gz OEJZBSOENCFAJO-CYBMUJFWSA-N 0 2 349.391 0.241 20 50 ECGDLN O=C([O-])NCCCC(=O)NNC(=O)[C@H]1CCC[N@H+]1Cc1ccccn1 ZINC000834231397 605978450 /nfs/dbraw/zinc/97/84/50/605978450.db2.gz OEJZBSOENCFAJO-CYBMUJFWSA-N 0 2 349.391 0.241 20 50 ECGDLN CC(C)[C@H](O)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824206852 608575514 /nfs/dbraw/zinc/57/55/14/608575514.db2.gz KNEVOSZDKUMDPU-MRVPVSSYSA-N 0 2 325.760 0.765 20 50 ECGDLN O=C(C=Cc1cnccn1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826402750 608628010 /nfs/dbraw/zinc/62/80/10/608628010.db2.gz AYYVDZBESGFJIE-UPHRSURJSA-N 0 2 343.738 0.862 20 50 ECGDLN O=C([O-])NC[C@H]1CCC[N@@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000834220066 605341208 /nfs/dbraw/zinc/34/12/08/605341208.db2.gz JCFPQEVUUKAFRO-SECBINFHSA-N 0 2 326.378 0.241 20 50 ECGDLN O=C([O-])NC[C@H]1CCC[N@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000834220066 605341212 /nfs/dbraw/zinc/34/12/12/605341212.db2.gz JCFPQEVUUKAFRO-SECBINFHSA-N 0 2 326.378 0.241 20 50 ECGDLN O=C(COc1ccccc1-c1nn[nH]n1)NNc1ncc(F)cn1 ZINC000826419417 608038236 /nfs/dbraw/zinc/03/82/36/608038236.db2.gz XGJWLRYUDKYCSN-UHFFFAOYSA-N 0 2 330.283 0.318 20 50 ECGDLN CNc1nc(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)cs1 ZINC000826090650 608077979 /nfs/dbraw/zinc/07/79/79/608077979.db2.gz KOPMXFMXNDGPMJ-UHFFFAOYSA-N 0 2 344.360 0.440 20 50 ECGDLN CCC[C@](C)(O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825233142 608627412 /nfs/dbraw/zinc/62/74/12/608627412.db2.gz NPPLDWVZZPLORJ-LBPRGKRZSA-N 0 2 325.760 0.909 20 50 ECGDLN C[C@@H](NC(=O)[O-])[C@@H]1CCCC[N@@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000825193834 603554294 /nfs/dbraw/zinc/55/42/94/603554294.db2.gz LSPOYXMSVUOJLH-MNOVXSKESA-N 0 2 328.413 0.691 20 50 ECGDLN C[C@@H](NC(=O)[O-])[C@@H]1CCCC[N@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000825193834 603554296 /nfs/dbraw/zinc/55/42/96/603554296.db2.gz LSPOYXMSVUOJLH-MNOVXSKESA-N 0 2 328.413 0.691 20 50 ECGDLN C[C@H]1CCC[N@H+](CC(=O)NNC(=O)C(C)(C)C)[C@@H]1CNC(=O)[O-] ZINC000825925987 603714968 /nfs/dbraw/zinc/71/49/68/603714968.db2.gz SRJUOOBUYRNSPH-WDEREUQCSA-N 0 2 328.413 0.548 20 50 ECGDLN C[C@H]1CCC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)[C@@H]1CNC(=O)[O-] ZINC000825925987 603714970 /nfs/dbraw/zinc/71/49/70/603714970.db2.gz SRJUOOBUYRNSPH-WDEREUQCSA-N 0 2 328.413 0.548 20 50 ECGDLN CCC[N@H+](CC(=O)[O-])CC(=O)NNC(=O)c1cccc(Cl)c1 ZINC000829473214 604966595 /nfs/dbraw/zinc/96/65/95/604966595.db2.gz OSSADQMVOSRDCR-UHFFFAOYSA-N 0 2 327.768 0.898 20 50 ECGDLN CCC[N@@H+](CC(=O)[O-])CC(=O)NNC(=O)c1cccc(Cl)c1 ZINC000829473214 604966599 /nfs/dbraw/zinc/96/65/99/604966599.db2.gz OSSADQMVOSRDCR-UHFFFAOYSA-N 0 2 327.768 0.898 20 50 ECGDLN Cn1cc(C#N)cc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826358558 608542627 /nfs/dbraw/zinc/54/26/27/608542627.db2.gz YKQAVTHTYCYNOD-UHFFFAOYSA-N 0 2 343.738 0.882 20 50 ECGDLN C[C@H]1C[C@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000833833637 605908067 /nfs/dbraw/zinc/90/80/67/605908067.db2.gz ZDGQICSULWVOGG-VHSXEESVSA-N 0 2 340.405 0.487 20 50 ECGDLN C[C@H]1C[C@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000833833637 605908069 /nfs/dbraw/zinc/90/80/69/605908069.db2.gz ZDGQICSULWVOGG-VHSXEESVSA-N 0 2 340.405 0.487 20 50 ECGDLN O=C([O-])NCCCC(=O)NNC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000834230084 605973667 /nfs/dbraw/zinc/97/36/67/605973667.db2.gz PRGRZWSNXVRIQJ-UHFFFAOYSA-N 0 2 331.332 0.681 20 50 ECGDLN Cc1cc(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)no1 ZINC000826266270 608627614 /nfs/dbraw/zinc/62/76/14/608627614.db2.gz JGYQXMUINJFRBB-UHFFFAOYSA-N 0 2 334.727 0.897 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@H](NC(=O)[O-])[C@@H](C)C2)c1 ZINC000830465329 603567201 /nfs/dbraw/zinc/56/72/01/603567201.db2.gz JMINPAPSBRSCIA-JSGCOSHPSA-N 0 2 348.403 0.734 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@H](NC(=O)[O-])[C@@H](C)C2)c1 ZINC000830465329 603567204 /nfs/dbraw/zinc/56/72/04/603567204.db2.gz JMINPAPSBRSCIA-JSGCOSHPSA-N 0 2 348.403 0.734 20 50 ECGDLN C[C@@H]1CCC[N@H+](CC(=O)NNC(=O)C(C)(C)C)[C@@H]1CNC(=O)[O-] ZINC000825925984 603715261 /nfs/dbraw/zinc/71/52/61/603715261.db2.gz SRJUOOBUYRNSPH-GHMZBOCLSA-N 0 2 328.413 0.548 20 50 ECGDLN C[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)[C@@H]1CNC(=O)[O-] ZINC000825925984 603715263 /nfs/dbraw/zinc/71/52/63/603715263.db2.gz SRJUOOBUYRNSPH-GHMZBOCLSA-N 0 2 328.413 0.548 20 50 ECGDLN O=C([O-])N1[C@@H]2CC[C@H]1C[N@H+](CC(=O)NNC(=O)c1ccccc1)CC2 ZINC000831484393 603987530 /nfs/dbraw/zinc/98/75/30/603987530.db2.gz FKIWPQPAYGWABA-KGLIPLIRSA-N 0 2 346.387 0.664 20 50 ECGDLN O=C([O-])N1[C@@H]2CC[C@H]1C[N@@H+](CC(=O)NNC(=O)c1ccccc1)CC2 ZINC000831484393 603987534 /nfs/dbraw/zinc/98/75/34/603987534.db2.gz FKIWPQPAYGWABA-KGLIPLIRSA-N 0 2 346.387 0.664 20 50 ECGDLN C[C@@H]1C[C@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000833833635 605907473 /nfs/dbraw/zinc/90/74/73/605907473.db2.gz ZDGQICSULWVOGG-NXEZZACHSA-N 0 2 340.405 0.487 20 50 ECGDLN C[C@@H]1C[C@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000833833635 605907476 /nfs/dbraw/zinc/90/74/76/605907476.db2.gz ZDGQICSULWVOGG-NXEZZACHSA-N 0 2 340.405 0.487 20 50 ECGDLN C[C@H]1C[C@@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000833833636 605907500 /nfs/dbraw/zinc/90/75/00/605907500.db2.gz ZDGQICSULWVOGG-UWVGGRQHSA-N 0 2 340.405 0.487 20 50 ECGDLN C[C@H]1C[C@@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000833833636 605907502 /nfs/dbraw/zinc/90/75/02/605907502.db2.gz ZDGQICSULWVOGG-UWVGGRQHSA-N 0 2 340.405 0.487 20 50 ECGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc[nH]c1=O ZINC000826446061 608572782 /nfs/dbraw/zinc/57/27/82/608572782.db2.gz YEDWQKBSODOZGB-UHFFFAOYSA-N 0 2 332.711 0.773 20 50 ECGDLN CCOC(=O)NCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825522168 608573442 /nfs/dbraw/zinc/57/34/42/608573442.db2.gz BZUWISRTPHMTAY-UHFFFAOYSA-N 0 2 340.731 0.104 20 50 ECGDLN N#Cc1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c[nH]1 ZINC000826383911 609231778 /nfs/dbraw/zinc/23/17/78/609231778.db2.gz XABKYXBJJGOWCY-UHFFFAOYSA-N 0 2 329.711 0.872 20 50 ECGDLN CCN(CC1CC[NH+](CC(=O)NNC(=O)C2CC2)CC1)C(=O)[O-] ZINC000827092626 603543325 /nfs/dbraw/zinc/54/33/25/603543325.db2.gz FUMLSBLSQXEYFF-UHFFFAOYSA-N 0 2 326.397 0.256 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CCC[C@H](CNC(=O)[O-])C2)c1 ZINC000830464696 603551385 /nfs/dbraw/zinc/55/13/85/603551385.db2.gz CRPJAGOVCFMXEX-CYBMUJFWSA-N 0 2 348.403 0.736 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CCC[C@H](CNC(=O)[O-])C2)c1 ZINC000830464696 603551387 /nfs/dbraw/zinc/55/13/87/603551387.db2.gz CRPJAGOVCFMXEX-CYBMUJFWSA-N 0 2 348.403 0.736 20 50 ECGDLN O=C([O-])NC1CC[NH+](CC(=O)NNc2ccccc2[N+](=O)[O-])CC1 ZINC000832386617 605574597 /nfs/dbraw/zinc/57/45/97/605574597.db2.gz INYDXPPVYZKXHN-UHFFFAOYSA-N 0 2 337.336 0.770 20 50 ECGDLN Cn1cc(C=CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cn1 ZINC000826359282 608627738 /nfs/dbraw/zinc/62/77/38/608627738.db2.gz BLZCFLHWPOFEHM-IHWYPQMZSA-N 0 2 345.754 0.805 20 50 ECGDLN CC(Cl)(Cl)C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824466779 609182929 /nfs/dbraw/zinc/18/29/29/609182929.db2.gz YUIPYHSTTAKMLI-UHFFFAOYSA-N 0 2 329.147 0.822 20 50 ECGDLN CN(C(=O)[O-])[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2ccc(C#N)cc2)C1 ZINC000827882953 603841487 /nfs/dbraw/zinc/84/14/87/603841487.db2.gz VASMYODRSPHOMQ-CYBMUJFWSA-N 0 2 345.359 0.003 20 50 ECGDLN CN(C(=O)[O-])[C@@H]1CC[N@@H+](CC(=O)NNC(=O)c2ccc(C#N)cc2)C1 ZINC000827882953 603841489 /nfs/dbraw/zinc/84/14/89/603841489.db2.gz VASMYODRSPHOMQ-CYBMUJFWSA-N 0 2 345.359 0.003 20 50 ECGDLN O=C([O-])NC1CC[NH+](CC(=O)NN=c2[nH]c3ccccc3[nH]2)CC1 ZINC000834190925 605508437 /nfs/dbraw/zinc/50/84/37/605508437.db2.gz WLBULTICLMUHSI-UHFFFAOYSA-N 0 2 332.364 0.738 20 50 ECGDLN C[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)n1cncn1 ZINC000824040653 608575456 /nfs/dbraw/zinc/57/54/56/608575456.db2.gz RYXVZIQODYWGHJ-LURJTMIESA-N 0 2 334.731 0.211 20 50 ECGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@@]1(O)CCSC1 ZINC000826445472 608628761 /nfs/dbraw/zinc/62/87/61/608628761.db2.gz WASWJLCPFKGBGT-LLVKDONJSA-N 0 2 341.784 0.226 20 50 ECGDLN Cc1ccc(C(=O)NNC(=O)C[N@@H+](C)[C@@H]2CCN(C(=O)[O-])C2)cc1 ZINC000830225389 603541030 /nfs/dbraw/zinc/54/10/30/603541030.db2.gz LTXYBUOLIYYNEK-CYBMUJFWSA-N 0 2 334.376 0.440 20 50 ECGDLN Cc1ccc(C(=O)NNC(=O)C[N@H+](C)[C@@H]2CCN(C(=O)[O-])C2)cc1 ZINC000830225389 603541039 /nfs/dbraw/zinc/54/10/39/603541039.db2.gz LTXYBUOLIYYNEK-CYBMUJFWSA-N 0 2 334.376 0.440 20 50 ECGDLN C[C@@H](CNC(=O)[O-])[N@H+](C)CC(=O)NNC(=O)c1ccccc1Cl ZINC000824966197 603559192 /nfs/dbraw/zinc/55/91/92/603559192.db2.gz AOEILUYWDSDSSH-VIFPVBQESA-N 0 2 342.783 0.689 20 50 ECGDLN C[C@@H](CNC(=O)[O-])[N@@H+](C)CC(=O)NNC(=O)c1ccccc1Cl ZINC000824966197 603559197 /nfs/dbraw/zinc/55/91/97/603559197.db2.gz AOEILUYWDSDSSH-VIFPVBQESA-N 0 2 342.783 0.689 20 50 ECGDLN O=C([O-])NC[C@H]1CCCC[N@@H+]1CC(=O)NNC(=O)c1ccccc1 ZINC000834219738 605337623 /nfs/dbraw/zinc/33/76/23/605337623.db2.gz LMPUIQWSKCEMNZ-CYBMUJFWSA-N 0 2 334.376 0.570 20 50 ECGDLN O=C([O-])NC[C@H]1CCCC[N@H+]1CC(=O)NNC(=O)c1ccccc1 ZINC000834219738 605337629 /nfs/dbraw/zinc/33/76/29/605337629.db2.gz LMPUIQWSKCEMNZ-CYBMUJFWSA-N 0 2 334.376 0.570 20 50 ECGDLN Cn1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1=O ZINC000826362789 608573879 /nfs/dbraw/zinc/57/38/79/608573879.db2.gz IKIAXQMHSNARDJ-UHFFFAOYSA-N 0 2 346.738 0.371 20 50 ECGDLN C[NH+](C)Cc1ccsc1C(=O)NNC(=O)NCCNC(=O)[O-] ZINC000828046346 603536142 /nfs/dbraw/zinc/53/61/42/603536142.db2.gz KRPZDDPCCTVBKS-UHFFFAOYSA-N 0 2 329.382 0.021 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CCC[C@@H](CNC(=O)[O-])C2)c1 ZINC000830464697 603551685 /nfs/dbraw/zinc/55/16/85/603551685.db2.gz CRPJAGOVCFMXEX-ZDUSSCGKSA-N 0 2 348.403 0.736 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CCC[C@@H](CNC(=O)[O-])C2)c1 ZINC000830464697 603551689 /nfs/dbraw/zinc/55/16/89/603551689.db2.gz CRPJAGOVCFMXEX-ZDUSSCGKSA-N 0 2 348.403 0.736 20 50 ECGDLN CCc1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)[nH]n1 ZINC000825693969 608572123 /nfs/dbraw/zinc/57/21/23/608572123.db2.gz IYHWREOHXGDWBV-UHFFFAOYSA-N 0 2 333.743 0.958 20 50 ECGDLN Cn1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)ccc1=O ZINC000826359141 608579898 /nfs/dbraw/zinc/57/98/98/608579898.db2.gz XJWFSMAAKBBLOW-UHFFFAOYSA-N 0 2 346.738 0.371 20 50 ECGDLN O=C(Cc1cccnc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826424117 608573862 /nfs/dbraw/zinc/57/38/62/608573862.db2.gz WTNWUIUTHPDYAT-UHFFFAOYSA-N 0 2 330.739 0.996 20 50 ECGDLN Cc1noc(CCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)n1 ZINC000826339634 608574883 /nfs/dbraw/zinc/57/48/83/608574883.db2.gz MITATGLAMXOZCE-UHFFFAOYSA-N 0 2 349.742 0.682 20 50 ECGDLN C[C@](O)(CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C1CC1 ZINC000824671088 608575508 /nfs/dbraw/zinc/57/55/08/608575508.db2.gz WUUCHEGJYBSUKP-ZDUSSCGKSA-N 0 2 337.771 0.909 20 50 ECGDLN CC(=O)NC(C)(C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000823989372 608624662 /nfs/dbraw/zinc/62/46/62/608624662.db2.gz VJTGFKMOPCGKEE-UHFFFAOYSA-N 0 2 338.759 0.273 20 50 ECGDLN O=C(Cc1ccncc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826423769 609501371 /nfs/dbraw/zinc/50/13/71/609501371.db2.gz FNWHOYCYAQDRBH-UHFFFAOYSA-N 0 2 330.739 0.996 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@@H](N(C)C(=O)[O-])C2)c1 ZINC000830465133 603840349 /nfs/dbraw/zinc/84/03/49/603840349.db2.gz IXJNQRXPINQILB-CYBMUJFWSA-N 0 2 334.376 0.440 20 50 ECGDLN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@@H](N(C)C(=O)[O-])C2)c1 ZINC000830465133 603840352 /nfs/dbraw/zinc/84/03/52/603840352.db2.gz IXJNQRXPINQILB-CYBMUJFWSA-N 0 2 334.376 0.440 20 50 ECGDLN CCOC=C(C#N)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825582792 608627342 /nfs/dbraw/zinc/62/73/42/608627342.db2.gz NNPVZBRZYSVGDL-VURMDHGXSA-N 0 2 334.727 0.802 20 50 ECGDLN O=C(C[N@@H+]1C[C@H](C2CCCCC2)C[C@@H]1C(=O)[O-])NNC(=O)C1CC1 ZINC000833105024 601540592 /nfs/dbraw/zinc/54/05/92/601540592.db2.gz GNTBFTBNZZHADO-ZIAGYGMSSA-N 0 2 337.420 0.899 20 50 ECGDLN O=C(C[N@H+]1C[C@H](C2CCCCC2)C[C@@H]1C(=O)[O-])NNC(=O)C1CC1 ZINC000833105024 601540590 /nfs/dbraw/zinc/54/05/90/601540590.db2.gz GNTBFTBNZZHADO-ZIAGYGMSSA-N 0 2 337.420 0.899 20 50 ECGDLN C[C@@](O)(CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C1CC1 ZINC000824671087 608575632 /nfs/dbraw/zinc/57/56/32/608575632.db2.gz WUUCHEGJYBSUKP-CYBMUJFWSA-N 0 2 337.771 0.909 20 50 ECGDLN C[C@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNc1ncc(F)cn1 ZINC000824745121 608037813 /nfs/dbraw/zinc/03/78/13/608037813.db2.gz MVFZKRVJRAPNSK-QMMMGPOBSA-N 0 2 344.310 0.706 20 50 ECGDLN C#CCN1CCC[C@H]1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000823849787 608571147 /nfs/dbraw/zinc/57/11/47/608571147.db2.gz AEJYMOIIBPEMRQ-JTQLQIEISA-N 0 2 346.782 0.456 20 50 ECGDLN N#Cc1cccc(C(=O)NNC(=O)C[NH+]2CCC(NC(=O)[O-])CC2)c1 ZINC000831145821 603552044 /nfs/dbraw/zinc/55/20/44/603552044.db2.gz BAZWFDAQLBGEKR-UHFFFAOYSA-N 0 2 345.359 0.051 20 50 ECGDLN C[C@H]1CCC[N@H+](CC(=O)NNC(=O)C(C)(C)C)[C@H]1CNC(=O)[O-] ZINC000825925986 603715343 /nfs/dbraw/zinc/71/53/43/603715343.db2.gz SRJUOOBUYRNSPH-QWRGUYRKSA-N 0 2 328.413 0.548 20 50 ECGDLN C[C@H]1CCC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)[C@H]1CNC(=O)[O-] ZINC000825925986 603715346 /nfs/dbraw/zinc/71/53/46/603715346.db2.gz SRJUOOBUYRNSPH-QWRGUYRKSA-N 0 2 328.413 0.548 20 50 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608038334 /nfs/dbraw/zinc/03/83/34/608038334.db2.gz XIWYFZUOWUIUDI-UHFFFAOYSA-N 0 2 336.237 0.831 20 50 ECGDLN O=C(NN=c1ncc(F)c[nH]1)c1c(F)cc(-c2nn[nH]n2)cc1F ZINC000826450110 608038335 /nfs/dbraw/zinc/03/83/35/608038335.db2.gz XIWYFZUOWUIUDI-UHFFFAOYSA-N 0 2 336.237 0.831 20 50 ECGDLN N#Cc1c[nH]c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826383727 608542840 /nfs/dbraw/zinc/54/28/40/608542840.db2.gz NOHNVLVUQCOTCB-UHFFFAOYSA-N 0 2 329.711 0.872 20 50 ECGDLN O=C(CCn1ccnn1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826409730 608626154 /nfs/dbraw/zinc/62/61/54/608626154.db2.gz MSBYUBUPOKBGDT-UHFFFAOYSA-N 0 2 334.731 0.040 20 50 ECGDLN C[C@H](NC(=O)[O-])[C@H]1CCCC[N@@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000825193836 603554307 /nfs/dbraw/zinc/55/43/07/603554307.db2.gz LSPOYXMSVUOJLH-WDEREUQCSA-N 0 2 328.413 0.691 20 50 ECGDLN C[C@H](NC(=O)[O-])[C@H]1CCCC[N@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000825193836 603554311 /nfs/dbraw/zinc/55/43/11/603554311.db2.gz LSPOYXMSVUOJLH-WDEREUQCSA-N 0 2 328.413 0.691 20 50 ECGDLN Cc1ccc(C(=O)NNC(=O)C[N@H+]2CCC[C@@H]2CN(C)C(=O)[O-])cc1 ZINC000830225085 603578671 /nfs/dbraw/zinc/57/86/71/603578671.db2.gz DWKFFAVKMDPSGS-CQSZACIVSA-N 0 2 348.403 0.830 20 50 ECGDLN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CCC[C@@H]2CN(C)C(=O)[O-])cc1 ZINC000830225085 603578673 /nfs/dbraw/zinc/57/86/73/603578673.db2.gz DWKFFAVKMDPSGS-CQSZACIVSA-N 0 2 348.403 0.830 20 50 ECGDLN Cc1ccccc1C(=O)NNC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000830555736 605582650 /nfs/dbraw/zinc/58/26/50/605582650.db2.gz YLRHPPOHYDERIF-UHFFFAOYSA-N 0 2 334.376 0.488 20 50 ECGDLN C[C@@H](Oc1ccc(-c2nn[nH]n2)cc1)C(=O)NNc1ncc(F)cn1 ZINC000824737239 608037608 /nfs/dbraw/zinc/03/76/08/608037608.db2.gz DIPOQJGBRDTYFH-MRVPVSSYSA-N 0 2 344.310 0.706 20 50 ECGDLN N#CC1(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CCOCC1 ZINC000826379882 608576521 /nfs/dbraw/zinc/57/65/21/608576521.db2.gz GBCUMTISUIJRAW-UHFFFAOYSA-N 0 2 348.754 0.679 20 50 ECGDLN Cc1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)n(C)n1 ZINC000826259921 608578508 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