smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@@H]1CN(c2cnccn2)CC[N@H+](Cc2nnc(-c3ccco3)o2)C1 ZINC000217137082 241235033 /nfs/dbraw/zinc/23/50/33/241235033.db2.gz LYFDDDMLPVITBO-LBPRGKRZSA-N 1 2 342.359 0.803 50 70 ECIALO O[C@@H]1CN(c2cnccn2)CC[N@@H+](Cc2nnc(-c3ccco3)o2)C1 ZINC000217137082 241235037 /nfs/dbraw/zinc/23/50/37/241235037.db2.gz LYFDDDMLPVITBO-LBPRGKRZSA-N 1 2 342.359 0.803 50 70 ECIALO CN(C)C1=[NH+]C2(CCN(C(=O)CCc3cccnc3)CC2)C(=O)N1 ZINC000218391725 241319868 /nfs/dbraw/zinc/31/98/68/241319868.db2.gz GUHYDSHHLFOGDC-UHFFFAOYSA-N 1 2 329.404 0.423 50 70 ECIALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@H](NC(=O)Cn2ccccc2=O)C1 ZINC000218414977 536063430 /nfs/dbraw/zinc/06/34/30/536063430.db2.gz DZHJFRSHCIEXIJ-BETUJISGSA-N 1 2 344.419 0.101 50 70 ECIALO CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000217361187 283389606 /nfs/dbraw/zinc/38/96/06/283389606.db2.gz XNWSJABPALCJGA-CABCVRRESA-N 1 2 347.463 0.617 50 70 ECIALO C[NH+](C)Cc1nc(C(=O)N2CCCn3nc(CO)cc3C2)cs1 ZINC000216958909 536060118 /nfs/dbraw/zinc/06/01/18/536060118.db2.gz HMMWHAIYGZLWMH-UHFFFAOYSA-N 1 2 335.433 0.940 50 70 ECIALO C[N@H+](CC(=O)NCc1nnnn1-c1ccccc1)Cc1ccncc1 ZINC000217810270 241277145 /nfs/dbraw/zinc/27/71/45/241277145.db2.gz PVCRTCMXPBTXSK-UHFFFAOYSA-N 1 2 337.387 0.806 50 70 ECIALO C[N@@H+](CC(=O)NCc1nnnn1-c1ccccc1)Cc1ccncc1 ZINC000217810270 241277150 /nfs/dbraw/zinc/27/71/50/241277150.db2.gz PVCRTCMXPBTXSK-UHFFFAOYSA-N 1 2 337.387 0.806 50 70 ECIALO O=C(C[N@H+]1CCCn2nc(CO)cc2C1)NCCc1ccccc1 ZINC000217054952 241233608 /nfs/dbraw/zinc/23/36/08/241233608.db2.gz XXVJQLNLNGMMBB-UHFFFAOYSA-N 1 2 328.416 0.940 50 70 ECIALO O=C(C[N@@H+]1CCCn2nc(CO)cc2C1)NCCc1ccccc1 ZINC000217054952 241233613 /nfs/dbraw/zinc/23/36/13/241233613.db2.gz XXVJQLNLNGMMBB-UHFFFAOYSA-N 1 2 328.416 0.940 50 70 ECIALO COc1cn(CC(=O)N2CCN(c3cccc[nH+]3)CC2)c(C)cc1=O ZINC000218183781 241303301 /nfs/dbraw/zinc/30/33/01/241303301.db2.gz UUXVQOFMKAECQI-UHFFFAOYSA-N 1 2 342.399 0.909 50 70 ECIALO CN1C[C@]2(CCN(C(=O)C[N@@H+]3CCOc4ccccc4C3)C2)OC1=O ZINC000217486689 241252090 /nfs/dbraw/zinc/25/20/90/241252090.db2.gz SCWCITODANNGTL-SFHVURJKSA-N 1 2 345.399 0.934 50 70 ECIALO CN1C[C@]2(CCN(C(=O)C[N@H+]3CCOc4ccccc4C3)C2)OC1=O ZINC000217486689 241252094 /nfs/dbraw/zinc/25/20/94/241252094.db2.gz SCWCITODANNGTL-SFHVURJKSA-N 1 2 345.399 0.934 50 70 ECIALO Cc1nn(CCC(=O)N2CC[NH+](CCn3cncn3)CC2)c(C)c1C ZINC000218715323 241341901 /nfs/dbraw/zinc/34/19/01/241341901.db2.gz VRWJSMVBYCLUFI-UHFFFAOYSA-N 1 2 345.451 0.634 50 70 ECIALO C[N@H+](CC(=O)N1CCCn2nc(CO)cc2C1)Cc1cccnc1 ZINC000217496974 241252627 /nfs/dbraw/zinc/25/26/27/241252627.db2.gz DLDYCMBAWHALNX-UHFFFAOYSA-N 1 2 329.404 0.635 50 70 ECIALO C[N@@H+](CC(=O)N1CCCn2nc(CO)cc2C1)Cc1cccnc1 ZINC000217496974 241252629 /nfs/dbraw/zinc/25/26/29/241252629.db2.gz DLDYCMBAWHALNX-UHFFFAOYSA-N 1 2 329.404 0.635 50 70 ECIALO C[N@H+](CC(=O)N1CCN(Cc2nc[nH]n2)CC1)Cc1ccc(F)cc1 ZINC000218468063 241323959 /nfs/dbraw/zinc/32/39/59/241323959.db2.gz UURDVAOMRYSAFY-UHFFFAOYSA-N 1 2 346.410 0.720 50 70 ECIALO C[N@@H+](CC(=O)N1CCN(Cc2nc[nH]n2)CC1)Cc1ccc(F)cc1 ZINC000218468063 241323961 /nfs/dbraw/zinc/32/39/61/241323961.db2.gz UURDVAOMRYSAFY-UHFFFAOYSA-N 1 2 346.410 0.720 50 70 ECIALO C[N@H+](CC(=O)N1CCN(Cc2nnc[nH]2)CC1)Cc1ccc(F)cc1 ZINC000218468063 241323968 /nfs/dbraw/zinc/32/39/68/241323968.db2.gz UURDVAOMRYSAFY-UHFFFAOYSA-N 1 2 346.410 0.720 50 70 ECIALO C[N@@H+](CC(=O)N1CCN(Cc2nnc[nH]2)CC1)Cc1ccc(F)cc1 ZINC000218468063 241323973 /nfs/dbraw/zinc/32/39/73/241323973.db2.gz UURDVAOMRYSAFY-UHFFFAOYSA-N 1 2 346.410 0.720 50 70 ECIALO Cc1c[nH]c(C[N@@H+]2CCCn3nc([C@@H](O)CO)cc3C2)c(C)c1=O ZINC000217443514 241250444 /nfs/dbraw/zinc/25/04/44/241250444.db2.gz DJEJROOVDRJCFX-INIZCTEOSA-N 1 2 332.404 0.620 50 70 ECIALO Cc1c[nH]c(C[N@H+]2CCCn3nc([C@@H](O)CO)cc3C2)c(C)c1=O ZINC000217443514 241250446 /nfs/dbraw/zinc/25/04/46/241250446.db2.gz DJEJROOVDRJCFX-INIZCTEOSA-N 1 2 332.404 0.620 50 70 ECIALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H](NC(=O)Cn2ccccc2=O)C1 ZINC000218444520 536064554 /nfs/dbraw/zinc/06/45/54/536064554.db2.gz DZHJFRSHCIEXIJ-JOCQHMNTSA-N 1 2 344.419 0.101 50 70 ECIALO CN1C[C@@]2(CCN(C(=O)C[N@@H+]3CCOc4ccccc4C3)C2)OC1=O ZINC000217486600 241253478 /nfs/dbraw/zinc/25/34/78/241253478.db2.gz SCWCITODANNGTL-GOSISDBHSA-N 1 2 345.399 0.934 50 70 ECIALO CN1C[C@@]2(CCN(C(=O)C[N@H+]3CCOc4ccccc4C3)C2)OC1=O ZINC000217486600 241253483 /nfs/dbraw/zinc/25/34/83/241253483.db2.gz SCWCITODANNGTL-GOSISDBHSA-N 1 2 345.399 0.934 50 70 ECIALO Cc1cccc(N2CC[NH+](CC(=O)N[C@@H]3COCC[C@H]3O)CC2)c1 ZINC000218764489 241343457 /nfs/dbraw/zinc/34/34/57/241343457.db2.gz NLHLPPASKQPLJV-IAGOWNOFSA-N 1 2 333.432 0.383 50 70 ECIALO O=C(C[NH+]1Cc2ccccc2C1)N1CCN(c2ncc[nH]c2=O)CC1 ZINC000217509515 241254397 /nfs/dbraw/zinc/25/43/97/241254397.db2.gz BBHYWFVNHHWCKF-UHFFFAOYSA-N 1 2 339.399 0.434 50 70 ECIALO COC(=O)c1sccc1Nc1c(=O)c(=O)c1N1CC[NH+](C)CC1 ZINC000218340442 241314805 /nfs/dbraw/zinc/31/48/05/241314805.db2.gz YPIABMJKWHCIBS-UHFFFAOYSA-N 1 2 335.385 0.626 50 70 ECIALO O=C(C[N@@H+]1CCOc2ccccc2C1)N1C[C@@H]2C[C@@H](O)[C@@H](O)C[C@@H]2C1 ZINC000217216139 241242782 /nfs/dbraw/zinc/24/27/82/241242782.db2.gz NXOGPYRPXMMXGF-ZYGGUILKSA-N 1 2 346.427 0.471 50 70 ECIALO O=C(C[N@H+]1CCOc2ccccc2C1)N1C[C@@H]2C[C@@H](O)[C@@H](O)C[C@@H]2C1 ZINC000217216139 241242787 /nfs/dbraw/zinc/24/27/87/241242787.db2.gz NXOGPYRPXMMXGF-ZYGGUILKSA-N 1 2 346.427 0.471 50 70 ECIALO Cc1cn2cc(C(=O)NCCNc3nc(C)cc(=O)[nH]3)ccc2[nH+]1 ZINC000218284636 241310791 /nfs/dbraw/zinc/31/07/91/241310791.db2.gz GLBVWHMSHNWXGM-UHFFFAOYSA-N 1 2 326.360 0.876 50 70 ECIALO Cc1cc(=O)cc(C(=O)N[C@H]2C[C@H](c3nnc(C[NH+](C)C)n3C)C2)[nH]1 ZINC000218270851 241311314 /nfs/dbraw/zinc/31/13/14/241311314.db2.gz QFHZORMMMWYETI-TXEJJXNPSA-N 1 2 344.419 0.549 50 70 ECIALO O=C(c1cnccn1)N1CCC([N@@H+]2CCn3nc(CO)cc3C2)CC1 ZINC000217430043 241248246 /nfs/dbraw/zinc/24/82/46/241248246.db2.gz RLWVUROLIVRASG-UHFFFAOYSA-N 1 2 342.403 0.286 50 70 ECIALO O=C(c1cnccn1)N1CCC([N@H+]2CCn3nc(CO)cc3C2)CC1 ZINC000217430043 241248249 /nfs/dbraw/zinc/24/82/49/241248249.db2.gz RLWVUROLIVRASG-UHFFFAOYSA-N 1 2 342.403 0.286 50 70 ECIALO CN1C[C@]2(CCCN(C(=O)C[N@H+](C)Cc3cccnc3)C2)OC1=O ZINC000217621647 241263909 /nfs/dbraw/zinc/26/39/09/241263909.db2.gz HLGKZQIABRSMNL-KRWDZBQOSA-N 1 2 332.404 0.957 50 70 ECIALO CN1C[C@]2(CCCN(C(=O)C[N@@H+](C)Cc3cccnc3)C2)OC1=O ZINC000217621647 241263913 /nfs/dbraw/zinc/26/39/13/241263913.db2.gz HLGKZQIABRSMNL-KRWDZBQOSA-N 1 2 332.404 0.957 50 70 ECIALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC(c2noc(C)n2)CC1 ZINC000218301262 534564312 /nfs/dbraw/zinc/56/43/12/534564312.db2.gz RFBRMTYXKAGDAC-AWEZNQCLSA-N 1 2 346.391 0.555 50 70 ECIALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC(c2noc(C)n2)CC1 ZINC000218301262 534564320 /nfs/dbraw/zinc/56/43/20/534564320.db2.gz RFBRMTYXKAGDAC-AWEZNQCLSA-N 1 2 346.391 0.555 50 70 ECIALO O=C(C1CCC1)N1CCC([N@@H+]2CCn3nc([C@@H](O)CO)cc3C2)CC1 ZINC000217688590 241268502 /nfs/dbraw/zinc/26/85/02/241268502.db2.gz ACEYANQTJPBQRT-KRWDZBQOSA-N 1 2 348.447 0.516 50 70 ECIALO O=C(C1CCC1)N1CCC([N@H+]2CCn3nc([C@@H](O)CO)cc3C2)CC1 ZINC000217688590 241268507 /nfs/dbraw/zinc/26/85/07/241268507.db2.gz ACEYANQTJPBQRT-KRWDZBQOSA-N 1 2 348.447 0.516 50 70 ECIALO O=c1[nH]c2cc3c(cc2cc1C[NH+]1CCN(CCO)CC1)OCO3 ZINC000218488900 241327146 /nfs/dbraw/zinc/32/71/46/241327146.db2.gz ITXIWSKLNANNOF-UHFFFAOYSA-N 1 2 331.372 0.367 50 70 ECIALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H](NC(=O)c2cc(CO)ccn2)C1 ZINC000218510441 536063835 /nfs/dbraw/zinc/06/38/35/536063835.db2.gz YBJDSNHIEMWQBM-JOCQHMNTSA-N 1 2 344.419 0.440 50 70 ECIALO C[C@@H](O)c1cc2n(n1)CC[N@H+](Cc1cc(=O)n3cccc(O)c3n1)C2 ZINC000216971540 241229398 /nfs/dbraw/zinc/22/93/98/241229398.db2.gz PRZVUJJDQDSEGM-LLVKDONJSA-N 1 2 341.371 0.666 50 70 ECIALO C[C@@H](O)c1cc2n(n1)CC[N@@H+](Cc1cc(=O)n3cccc(O)c3n1)C2 ZINC000216971540 241229408 /nfs/dbraw/zinc/22/94/08/241229408.db2.gz PRZVUJJDQDSEGM-LLVKDONJSA-N 1 2 341.371 0.666 50 70 ECIALO Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CC1=CSC3=[NH+]CCN13)CC2 ZINC000217025202 241232454 /nfs/dbraw/zinc/23/24/54/241232454.db2.gz VMERHOILHWIQRY-UHFFFAOYSA-N 1 2 345.428 0.655 50 70 ECIALO O=C(C[N@@H+]1CCOc2ccccc2C1)N1CCn2nc(CO)cc2C1 ZINC000216993848 241228836 /nfs/dbraw/zinc/22/88/36/241228836.db2.gz BOUAUNHWJHXNDD-UHFFFAOYSA-N 1 2 342.399 0.612 50 70 ECIALO O=C(C[N@H+]1CCOc2ccccc2C1)N1CCn2nc(CO)cc2C1 ZINC000216993848 241228841 /nfs/dbraw/zinc/22/88/41/241228841.db2.gz BOUAUNHWJHXNDD-UHFFFAOYSA-N 1 2 342.399 0.612 50 70 ECIALO CCc1nn(C)c(Cl)c1C[N@@H+]1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217026660 241232976 /nfs/dbraw/zinc/23/29/76/241232976.db2.gz GJMLQKROEQIQNV-AWEZNQCLSA-N 1 2 339.827 0.874 50 70 ECIALO CCc1nn(C)c(Cl)c1C[N@H+]1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217026660 241232982 /nfs/dbraw/zinc/23/29/82/241232982.db2.gz GJMLQKROEQIQNV-AWEZNQCLSA-N 1 2 339.827 0.874 50 70 ECIALO Nc1ncccc1C[N@@H+]1CCN(c2ncnc3[nH]cnc32)C[C@@H](O)C1 ZINC000217046766 241233972 /nfs/dbraw/zinc/23/39/72/241233972.db2.gz HQUHZHQSEKCDEH-LBPRGKRZSA-N 1 2 340.391 0.013 50 70 ECIALO Nc1ncccc1C[N@H+]1CCN(c2ncnc3[nH]cnc32)C[C@@H](O)C1 ZINC000217046766 241233979 /nfs/dbraw/zinc/23/39/79/241233979.db2.gz HQUHZHQSEKCDEH-LBPRGKRZSA-N 1 2 340.391 0.013 50 70 ECIALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCc1cn2ccc(C)cc2n1 ZINC000217210367 534567989 /nfs/dbraw/zinc/56/79/89/534567989.db2.gz SYGYHECEGJSITG-HNNXBMFYSA-N 1 2 340.387 0.729 50 70 ECIALO O=C(c1cccc(OC(F)F)c1)N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1 ZINC000218008615 241290592 /nfs/dbraw/zinc/29/05/92/241290592.db2.gz AYGZOYNDPIZMGB-KBPBESRZSA-N 1 2 342.342 0.806 50 70 ECIALO Cc1ccc2cc(CO)c(N3CC[N@H+](CC(N)=O)C[C@@H](O)C3)nc2c1 ZINC000217170138 241239044 /nfs/dbraw/zinc/23/90/44/241239044.db2.gz JEUPRSNJIYLPGX-OAHLLOKOSA-N 1 2 344.415 0.004 50 70 ECIALO Cc1ccc2cc(CO)c(N3CC[N@@H+](CC(N)=O)C[C@@H](O)C3)nc2c1 ZINC000217170138 241239048 /nfs/dbraw/zinc/23/90/48/241239048.db2.gz JEUPRSNJIYLPGX-OAHLLOKOSA-N 1 2 344.415 0.004 50 70 ECIALO O=C(C1CCC1)N1CCC([N@@H+]2CCn3nc([C@H](O)CO)cc3C2)CC1 ZINC000217688666 241267856 /nfs/dbraw/zinc/26/78/56/241267856.db2.gz ACEYANQTJPBQRT-QGZVFWFLSA-N 1 2 348.447 0.516 50 70 ECIALO O=C(C1CCC1)N1CCC([N@H+]2CCn3nc([C@H](O)CO)cc3C2)CC1 ZINC000217688666 241267861 /nfs/dbraw/zinc/26/78/61/241267861.db2.gz ACEYANQTJPBQRT-QGZVFWFLSA-N 1 2 348.447 0.516 50 70 ECIALO COc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1[nH]cc(C)[nH+]1 ZINC000217207987 241242525 /nfs/dbraw/zinc/24/25/25/241242525.db2.gz HKWJDCZIIHMQIF-UHFFFAOYSA-N 1 2 338.389 0.646 50 70 ECIALO C[N@H+](CC(=O)NCc1nc(-c2cnccn2)n[nH]1)Cc1ccncc1 ZINC000217390402 241246422 /nfs/dbraw/zinc/24/64/22/241246422.db2.gz VMASFKWMGIZTHE-UHFFFAOYSA-N 1 2 338.375 0.405 50 70 ECIALO C[N@@H+](CC(=O)NCc1nc(-c2cnccn2)n[nH]1)Cc1ccncc1 ZINC000217390402 241246427 /nfs/dbraw/zinc/24/64/27/241246427.db2.gz VMASFKWMGIZTHE-UHFFFAOYSA-N 1 2 338.375 0.405 50 70 ECIALO 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