smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCC[n+]1cccc(-c2nc(C)ns2)c1 ZINC000103193874 185437792 /nfs/dbraw/zinc/43/77/92/185437792.db2.gz OLAWISBOBPNWTM-UHFFFAOYSA-N 1 0 318.510 4.942 1 30 DJEFRO CCCCCCCC[N@@H+]1CC[C@]2(C1)O[C@@H](OC)c1ccccc12 ZINC000084705865 192458729 /nfs/dbraw/zinc/45/87/29/192458729.db2.gz PVYPOQGJHDQGBC-WOJBJXKFSA-N 1 0 317.473 4.623 1 30 DJEFRO N#Cc1ccc(-c2ccc3oc(CC[NH+]4CCCC4)cc3c2)cc1 ZINC000013589379 181866137 /nfs/dbraw/zinc/86/61/37/181866137.db2.gz NAQIDFISILZVAV-UHFFFAOYSA-N 1 0 316.404 4.610 1 30 DJEFRO CCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)[N@@H+]1C ZINC000040792044 183134255 /nfs/dbraw/zinc/13/42/55/183134255.db2.gz GBCXKHLKJHRTAB-HKBOAZHASA-N 1 0 317.517 4.803 1 30 DJEFRO C=CC(=O)OCC[N+](C)(C)CCCCCCCCCCCC ZINC000043024550 183331203 /nfs/dbraw/zinc/33/12/03/183331203.db2.gz WIMCRYQUAYQOAP-UHFFFAOYSA-N 1 0 312.518 4.713 1 30 DJEFRO C[C@H](C/C=C/C#CC(C)(C)C[NH3+])Cc1cccc2ccccc21 ZINC000029482008 182567067 /nfs/dbraw/zinc/56/70/67/182567067.db2.gz ZHNJJHMQKLQWOP-SHCNBLLESA-N 1 0 305.465 4.953 1 30 DJEFRO CCCCCCCCc1ccc(CC[C@@](C)([NH3+])CCO)cc1 ZINC000042989546 183326198 /nfs/dbraw/zinc/32/61/98/183326198.db2.gz SYEGJGLUANMHRZ-HXUWFJFHSA-N 1 0 305.506 4.622 1 30 DJEFRO CO/N=C1\C[C@@H](c2ccc(C)cc2)[NH2+][C@@H](c2ccc(C)cc2)[C@@H]1C ZINC000073196737 191290347 /nfs/dbraw/zinc/29/03/47/191290347.db2.gz MTZAZTZHUHSQCR-LJVXXDKISA-N 1 0 322.452 4.718 1 30 DJEFRO C=CC/[NH+]=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1 ZINC000027626449 182482548 /nfs/dbraw/zinc/48/25/48/182482548.db2.gz MPQVMACQVLARLI-PTGBLXJZSA-N 1 0 318.464 4.745 1 30 DJEFRO CCCCCCCCc1ccc([C@@H]2CC[C@@]([NH3+])(CO)C2)cc1 ZINC000043131953 183340025 /nfs/dbraw/zinc/34/00/25/183340025.db2.gz BLASFTPNKGQBNF-UXHICEINSA-N 1 0 303.490 4.547 1 30 DJEFRO C=CCc1cc(-c2ccccc2)ccc1OCCC[NH2+]C(C)C ZINC000013743796 560220323 /nfs/dbraw/zinc/22/03/23/560220323.db2.gz CKIDETHAWPUGOQ-UHFFFAOYSA-N 1 0 309.453 4.849 1 30 in-vitro DJEFRO CC(C)[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)[N@@H+](C)[C@@H]1c1ccccc1 ZINC000096906538 185390720 /nfs/dbraw/zinc/39/07/20/185390720.db2.gz HUFNNJRVQABNLK-ISGIDCGFSA-N 1 0 322.452 4.907 1 30 DJEFRO C=CC[N@H+](Cc1coc(-c2cccs2)n1)C1CCCCC1 ZINC000072183870 191072638 /nfs/dbraw/zinc/07/26/38/191072638.db2.gz RGBPIMDMMPAGKE-UHFFFAOYSA-N 1 0 302.443 4.724 1 30 DJEFRO C[C@@H]1CC[N+]2(CC(=O)c3ccc(-c4ccccc4)cc3)CCC[C@@H]12 ZINC000031456801 717120076 /nfs/dbraw/zinc/12/00/76/717120076.db2.gz HPSMALBEXVPPIR-XGASYVDGSA-N 1 0 320.456 4.555 1 30 DJEFRO CC[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)[N@@H+](C)[C@@H]1c1ccccc1 ZINC000096906534 185390707 /nfs/dbraw/zinc/39/07/07/185390707.db2.gz YPFNLYQGXYPFJZ-TXRCZZGCSA-N 1 0 308.425 4.661 1 30 DJEFRO C[C@@H](/[NH+]=C1\CCCN1C)c1ccc(CCc2ccccc2)cc1 ZINC000169329108 197742788 /nfs/dbraw/zinc/74/27/88/197742788.db2.gz SBKGOPDZQHHRSS-BFQBXFRASA-N 1 0 306.453 4.657 1 30 DJEFRO C=CCc1c2[nH]c3ccccc3c2ccc1OCCC[NH2+]C(C)C ZINC000001903499 560185204 /nfs/dbraw/zinc/18/52/04/560185204.db2.gz UQDMMPHZGIOABI-UHFFFAOYSA-N 1 0 322.452 4.817 1 30 in-vitro DJEFRO CCCCCC#CC[n+]1ccn(CCCC[Si](C)(C)C)c1C ZINC000195349776 201383682 /nfs/dbraw/zinc/38/36/82/201383682.db2.gz OMHDBOSQFMYNOL-UHFFFAOYSA-N 1 0 319.589 4.786 1 30 DJEFRO CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=C/C1=[NH+]\c1ccccc1 ZINC000017189403 182079397 /nfs/dbraw/zinc/07/93/97/182079397.db2.gz AJKVSLUKBHCQIS-RIHMJDGZSA-N 1 0 321.420 4.623 1 30 DJEFRO C=CCCCC1=[NH+]CCc2c3ccc(Br)cc3[nH]c21 ZINC000042922368 183318616 /nfs/dbraw/zinc/31/86/16/183318616.db2.gz HOEZHPNJXBTKKA-UHFFFAOYSA-N 1 0 317.230 4.632 1 30 DJEFRO CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)C=C/C1=[NH+]\c1ccccc1 ZINC000017189400 182079118 /nfs/dbraw/zinc/07/91/18/182079118.db2.gz AJKVSLUKBHCQIS-UNVJQIBHSA-N 1 0 321.420 4.623 1 30 DJEFRO O=C1/C(=C/c2ccccc2)CCCCC[C@H]1C[NH+]1CCCCC1 ZINC000042887818 183316885 /nfs/dbraw/zinc/31/68/85/183316885.db2.gz MEIJXJCXFKLINN-UETJRYKRSA-N 1 0 311.469 4.705 1 30 DJEFRO CCCCCCCCc1ccc([C@H]2CC[C@@]([NH3+])(CO)C2)cc1 ZINC000043131955 183340115 /nfs/dbraw/zinc/34/01/15/183340115.db2.gz BLASFTPNKGQBNF-PMACEKPBSA-N 1 0 303.490 4.547 1 30 DJEFRO CC[C@@H]1/C(=N/OC)C[C@@H](c2ccccc2)[N@@H+](C)[C@H]1c1ccccc1 ZINC000072978494 191264391 /nfs/dbraw/zinc/26/43/91/191264391.db2.gz BEAUKYYFWRNDKJ-CDGAWMLISA-N 1 0 322.452 4.833 1 30 DJEFRO CCCO/N=C1\CCCC2=C1CC[C@H]([NH+](CCC)CCC)C2 ZINC000027332338 182468583 /nfs/dbraw/zinc/46/85/83/182468583.db2.gz GEZOSOFJHKZRBQ-NRTINQSCSA-N 1 0 306.494 4.924 1 30 DJEFRO O=C1/C(=C/c2ccccc2)CCCCC[C@@H]1C[NH+]1CCCCC1 ZINC000042887815 183316602 /nfs/dbraw/zinc/31/66/02/183316602.db2.gz MEIJXJCXFKLINN-BQUCVHFLSA-N 1 0 311.469 4.705 1 30 DJEFRO CCCCCCCCc1ccc(CC[C@](C)([NH3+])CCO)cc1 ZINC000042989544 183326445 /nfs/dbraw/zinc/32/64/45/183326445.db2.gz SYEGJGLUANMHRZ-FQEVSTJZSA-N 1 0 305.506 4.622 1 30 DJEFRO C=CC[N@H+]1[C@@H](c2ccccc2)CC(=NO)C[C@H]1c1ccccc1 ZINC000095576776 185380713 /nfs/dbraw/zinc/38/07/13/185380713.db2.gz FTUAHRUMRWISLF-BGYRXZFFSA-N 1 0 306.409 4.581 1 30 DJEFRO O=[N+]([O-])c1ccc(C[P+]2(c3ccccc3)CCCCC2)cc1 ZINC000005808138 181285947 /nfs/dbraw/zinc/28/59/47/181285947.db2.gz JHEYFPZXCGHRPE-UHFFFAOYSA-N 1 0 314.345 4.622 1 30 DJEFRO CCCCCCCCCC[N@@H+]1CCc2cc(O)c(O)cc2C1 ZINC000043543945 183370042 /nfs/dbraw/zinc/37/00/42/183370042.db2.gz KPGIJVPFAJCNNY-UHFFFAOYSA-N 1 0 305.462 4.597 1 30 DJEFRO C=CC[N@H+]1[C@@H](c2ccccc2)[C@H](C)/C(=N/O)C[C@H]1c1ccccc1 ZINC000095573149 185380433 /nfs/dbraw/zinc/38/04/33/185380433.db2.gz ZPNPMEBIZSISCL-MGKCPMNASA-N 1 0 320.436 4.827 1 30 DJEFRO CC1=C(CCCCC[P+](C)(C)C)C(=O)c2ccccc2C1=O ZINC000084635460 192449494 /nfs/dbraw/zinc/44/94/94/192449494.db2.gz UPOHVDJZTUQXGZ-UHFFFAOYSA-N 1 0 317.389 4.850 1 30 DJEFRO CCCCCCCCc1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000103275330 185443327 /nfs/dbraw/zinc/44/33/27/185443327.db2.gz DXWCHZAGBSYJBP-UHFFFAOYSA-N 1 0 303.490 4.546 1 30 DJEFRO Cc1ccc([C@@H]2[NH2+][C@@H](c3ccc(C)cc3)[C@H](C)C(=NO)[C@@H]2C)cc1 ZINC000004185805 181083479 /nfs/dbraw/zinc/08/34/79/181083479.db2.gz WRAFTAVDGKMKAB-VAKZPMALSA-N 1 0 322.452 4.791 1 30 DJEFRO CCCO/N=C1\CCCC2=C1CC[C@@H]([NH+](CCC)CCC)C2 ZINC000027332334 182469075 /nfs/dbraw/zinc/46/90/75/182469075.db2.gz GEZOSOFJHKZRBQ-NHKNDPDJSA-N 1 0 306.494 4.924 1 30 DJEFRO CO/N=C1\C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1C(C)C ZINC000073196740 191290039 /nfs/dbraw/zinc/29/00/39/191290039.db2.gz QWJSRVBYSZACLP-FOTHQTNTSA-N 1 0 322.452 4.737 1 30 DJEFRO CC(C)(Cc1ccccc1)[N+](=O)Cc1ccc(C(F)(F)F)cc1 ZINC000100079419 193794644 /nfs/dbraw/zinc/79/46/44/193794644.db2.gz UTDSDSCUTINSCF-LPYMAVHISA-N 1 0 321.342 4.656 3 30 DJEFRO N#Cc1ccc2[nH]cc([C@H]3CC[C@H]([NH+]4CCCCC4)CC3)c2c1 ZINC000100805239 193804682 /nfs/dbraw/zinc/80/46/82/193804682.db2.gz YZKLJGLONSPZAX-CALCHBBNSA-N 1 0 307.441 4.552 1 30 DJEFRO CCCCCCCCCCCCCC[NH2+]CC(OC)OC ZINC000073241893 191295318 /nfs/dbraw/zinc/29/53/18/191295318.db2.gz GPTJJYPTZIZMHQ-UHFFFAOYSA-N 1 0 301.515 4.896 1 30 DJEFRO CCCCCC#CC[n+]1ccn(CCCCC[Si](C)(C)C)c1 ZINC000195349787 201384050 /nfs/dbraw/zinc/38/40/50/201384050.db2.gz HKMXHUGSNOZISI-UHFFFAOYSA-N 1 0 319.589 4.868 1 30 DJEFRO Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C#Cc2ccccc2)[N@@H+]3C)cc1 ZINC000040955214 183151482 /nfs/dbraw/zinc/15/14/82/183151482.db2.gz XDXFJTSHBBHJKC-MYDTUXCISA-N 1 0 315.460 4.613 1 30 DJEFRO CCCCCCCCc1ccc([C@@H]2CC[C@]([NH3+])(CO)C2)cc1 ZINC000043131949 183340130 /nfs/dbraw/zinc/34/01/30/183340130.db2.gz BLASFTPNKGQBNF-WOJBJXKFSA-N 1 0 303.490 4.547 1 30 DJEFRO Cc1ccc([C@@H]2[NH2+][C@@H](c3ccc(C)cc3)[C@@H](C)C(=NO)[C@@H]2C)cc1 ZINC000058184795 184085562 /nfs/dbraw/zinc/08/55/62/184085562.db2.gz WRAFTAVDGKMKAB-LVNJIZSUSA-N 1 0 322.452 4.791 1 30 DJEFRO Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CC[P+](C)(C)C)O2 ZINC000003930393 181058083 /nfs/dbraw/zinc/05/80/83/181058083.db2.gz CGZNPABCYYQGEF-SFHVURJKSA-O 1 0 309.410 4.698 1 30 DJEFRO CCC[N@H+](CCc1cccs1)[C@@H]1CCC2=C(CCCC2=O)C1 ZINC000027657125 182486844 /nfs/dbraw/zinc/48/68/44/182486844.db2.gz HATYPGSJSOTUCL-MRXNPFEDSA-N 1 0 317.498 4.605 1 30 DJEFRO CC1CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000060128903 184144345 /nfs/dbraw/zinc/14/43/45/184144345.db2.gz VDDGVPAZZXUQKP-UHFFFAOYSA-N 1 0 318.464 4.618 1 30 DJEFRO