smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1[O-] ZINC000040763231 183130756 /nfs/dbraw/zinc/13/07/56/183130756.db2.gz NSUQURXAEBDWOZ-UHFFFAOYSA-N 0 1 312.196 4.553 1 0 DJAFMN COc1cc2c(cc1[C@@H](C)NCc1ccccc1)C=CC(C)(C)O2 ZINC000096932045 185392527 /nfs/dbraw/zinc/39/25/27/185392527.db2.gz YYHBOUVNIMWRMK-OAHLLOKOSA-N 0 1 323.436 4.730 1 0 DJAFMN c1sc(Nc2ccncc2)nc1-c1cc(-c2ccccc2)no1 ZINC000066077330 184386836 /nfs/dbraw/zinc/38/68/36/184386836.db2.gz QWQZXZMHZAUXNQ-UHFFFAOYSA-N 0 1 320.377 4.604 1 0 DJAFMN C[C@H]1CCCCN1Cc1coc(-c2cccc3ccccc32)n1 ZINC000072103520 191036679 /nfs/dbraw/zinc/03/66/79/191036679.db2.gz GFTRXIBHOMDQEG-HNNXBMFYSA-N 0 1 306.409 4.869 1 0 DJAFMN Cc1cc(C=Cc2cc3c(c(C(C)(C)C)c2)OCC3(C)C)[nH]n1 ZINC000040698725 183120183 /nfs/dbraw/zinc/12/01/83/183120183.db2.gz HWAUODRETCFIGT-FPLPWBNLSA-N 0 1 310.441 4.856 1 0 DJAFMN Cc1ccccc1-c1cc(O)c(SCc2ccccc2)c(=O)o1 ZINC000006523319 181348760 /nfs/dbraw/zinc/34/87/60/181348760.db2.gz VENKRQMGDZPEIV-UHFFFAOYSA-N 0 1 324.401 4.613 1 0 DJAFMN Fc1ccc(/C=C2\CCN3Cc4ccccc4N=C23)c(Cl)c1 ZINC000101008147 193806440 /nfs/dbraw/zinc/80/64/40/193806440.db2.gz PZHNHGUXGNDVHI-UKTHLTGXSA-N 0 1 312.775 4.812 1 0 DJAFMN CCSc1nc(-c2ccnc(F)c2)c(-c2ccc(F)cc2)[nH]1 ZINC000040430369 183065825 /nfs/dbraw/zinc/06/58/25/183065825.db2.gz MLMDFIKDCMVFPQ-UHFFFAOYSA-N 0 1 317.364 4.529 1 0 DJAFMN Clc1ccc2nc(Nc3ccc(Br)cc3)[nH]c2c1 ZINC000040836631 183140827 /nfs/dbraw/zinc/14/08/27/183140827.db2.gz INUULIAUKJJYOR-UHFFFAOYSA-N 0 1 322.593 4.722 1 0 DJAFMN Clc1ccc([C@@H](NCc2ccccc2)c2cccnc2)cc1 ZINC000072103858 191037049 /nfs/dbraw/zinc/03/70/49/191037049.db2.gz HAELQGQVVUKSQY-LJQANCHMSA-N 0 1 308.812 4.614 1 0 DJAFMN CCCc1nc2nc(-c3ccccc3)nc(-c3ccccc3)c2[nH]1 ZINC000013686538 181879856 /nfs/dbraw/zinc/87/98/56/181879856.db2.gz LIJDFWULFIYULY-UHFFFAOYSA-N 0 1 314.392 4.639 1 0 in-vivo DJAFMN c1ccc(CNc2c(Cc3ccccc3)nc3ccccn32)cc1 ZINC000095559211 185380028 /nfs/dbraw/zinc/38/00/28/185380028.db2.gz PJTRPXYJVCHELS-UHFFFAOYSA-N 0 1 313.404 4.537 1 0 DJAFMN O=C1N=C(Nc2ccccc2)SC1C=C1C=Nc2ccccc21 ZINC000005927481 181297023 /nfs/dbraw/zinc/29/70/23/181297023.db2.gz XAKFGUJDOOSGLA-ZRDIBKRKSA-N 0 1 319.389 4.849 1 0 DJAFMN c1c(C2CCOCC2)n[nH]c1-c1ccc(Oc2ccccc2)cc1 ZINC000028869231 182542554 /nfs/dbraw/zinc/54/25/54/182542554.db2.gz WOXGYLMTLBWAOJ-UHFFFAOYSA-N 0 1 320.392 4.763 1 0 DJAFMN Nc1nccc2ccc(NCc3ccc(Cl)c(Cl)c3)cc12 ZINC000066166999 184394385 /nfs/dbraw/zinc/39/43/85/184394385.db2.gz HECVCVKWJGESHH-UHFFFAOYSA-N 0 1 318.207 4.736 1 0 DJAFMN Clc1ccc([C@H](NCc2ccccc2)c2cccnc2)cc1 ZINC000072103857 191036631 /nfs/dbraw/zinc/03/66/31/191036631.db2.gz HAELQGQVVUKSQY-IBGZPJMESA-N 0 1 308.812 4.614 1 0 DJAFMN CCCCC[C@H](C)[NH2+]Cc1coc(-c2cc(Cl)ccc2[O-])n1 ZINC000072184305 191071749 /nfs/dbraw/zinc/07/17/49/191071749.db2.gz UKFMGRFTWZBADH-LBPRGKRZSA-N 0 1 322.836 4.759 1 0 DJAFMN Cc1cccc(CSc2c(O)cc(-c3ccccc3)oc2=O)c1 ZINC000006523080 181348578 /nfs/dbraw/zinc/34/85/78/181348578.db2.gz WMSBSVNHGFBMSQ-UHFFFAOYSA-N 0 1 324.401 4.613 1 0 DJAFMN CCN1[C@@H](c2ccccc2)[C@H](C)C(=O)[C@H](C)[C@H]1c1ccccc1 ZINC000013468435 563381778 /nfs/dbraw/zinc/38/17/78/563381778.db2.gz SFCJAXKHIYXCGG-OBMJPTGESA-N 0 1 307.437 4.646 1 0 DJAFMN O=c1oc2c(c(O)c1[C@H](c1ccccc1)C1CC1)CCCCCC2 ZINC000100712882 581101614 /nfs/dbraw/zinc/10/16/14/581101614.db2.gz KJZFBVIJZBENEN-GOSISDBHSA-N 0 1 324.420 4.546 1 0 DJAFMN COc1cc2c(cc1[C@H](C)NCc1ccccc1)C=CC(C)(C)O2 ZINC000096932043 185392448 /nfs/dbraw/zinc/39/24/48/185392448.db2.gz YYHBOUVNIMWRMK-HNNXBMFYSA-N 0 1 323.436 4.730 1 0 DJAFMN CSc1ccc(Oc2ccc(Cl)cc2CN(C)C)cc1 ZINC000040834039 183139880 /nfs/dbraw/zinc/13/98/80/183139880.db2.gz YBOXDTVMHIUYEG-UHFFFAOYSA-N 0 1 307.846 4.916 1 0 DJAFMN COc1ccc(CN2CC[C@H]3C[C@@H]2c2cc(Cl)ccc23)cc1 ZINC000061942345 184197490 /nfs/dbraw/zinc/19/74/90/184197490.db2.gz ZIEZOPLNSZFWFY-IFXJQAMLSA-N 0 1 313.828 4.783 1 0 DJAFMN CCN1[C@@H](c2ccccc2)[C@H](C)C(=O)[C@@H](C)[C@@H]1c1ccccc1 ZINC000013468437 563382040 /nfs/dbraw/zinc/38/20/40/563382040.db2.gz SFCJAXKHIYXCGG-XAMWDVODSA-N 0 1 307.437 4.646 1 0 DJAFMN Cc1ccccc1-c1nc2ccccc2c(Nc2ccncc2)n1 ZINC000004258426 181088670 /nfs/dbraw/zinc/08/86/70/181088670.db2.gz KGRMJQMDCWZCHR-UHFFFAOYSA-N 0 1 312.376 4.744 1 0 DJAFMN Cc1ccc(CSc2c(O)cc(-c3ccccc3)oc2=O)cc1 ZINC000006522513 181348822 /nfs/dbraw/zinc/34/88/22/181348822.db2.gz PTTRVYOYJOLXDP-UHFFFAOYSA-N 0 1 324.401 4.613 1 0 DJAFMN COc1ccc2c(c1)CCCN2c1cc(C)nc2ccccc21 ZINC000096910970 185391050 /nfs/dbraw/zinc/39/10/50/185391050.db2.gz JZGLPKGGBIDFME-UHFFFAOYSA-N 0 1 304.393 4.636 1 0 DJAFMN CCCCC[C@@H](C)[NH2+]Cc1coc(-c2cc(Cl)ccc2[O-])n1 ZINC000072184304 191072603 /nfs/dbraw/zinc/07/26/03/191072603.db2.gz UKFMGRFTWZBADH-GFCCVEGCSA-N 0 1 322.836 4.759 1 0 DJAFMN S=C(Nc1ccccc1)c1ccc(CN2CCCCC2)s1 ZINC000006578389 181356313 /nfs/dbraw/zinc/35/63/13/181356313.db2.gz QQLZARPXTMEXSR-UHFFFAOYSA-N 0 1 316.495 4.522 1 0 DJAFMN CC(C)(C)c1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1 ZINC000013555241 181861137 /nfs/dbraw/zinc/86/11/37/181861137.db2.gz QFUQUZHTOIJKGG-UHFFFAOYSA-N 0 1 316.448 4.948 1 0 DJAFMN c1ccc(Cc2nc3ccccn3c2NC2CCCCC2)cc1 ZINC000095561634 185379946 /nfs/dbraw/zinc/37/99/46/185379946.db2.gz BRCCTTLEVIKKQQ-UHFFFAOYSA-N 0 1 305.425 4.670 1 0 DJAFMN CCOc1ccccc1-c1nc(CN2[C@H](C)CCC[C@@H]2C)co1 ZINC000072183218 191071630 /nfs/dbraw/zinc/07/16/30/191071630.db2.gz VNEUYUTZOVZAET-GASCZTMLSA-N 0 1 314.429 4.503 1 0 DJAFMN Cc1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O ZINC000006523246 181348953 /nfs/dbraw/zinc/34/89/53/181348953.db2.gz VVTGJNZHDOHNMD-UHFFFAOYSA-N 0 1 324.401 4.613 1 0 DJAFMN Cc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1 ZINC000006522785 181348977 /nfs/dbraw/zinc/34/89/77/181348977.db2.gz HRQKATLKWZKTOX-UHFFFAOYSA-N 0 1 324.401 4.613 1 0 DJAFMN c1nc2ccc(-c3nc4c(cccc4-c4ccccc4)[nH]3)cc2[nH]1 ZINC000066066631 184386514 /nfs/dbraw/zinc/38/65/14/184386514.db2.gz VWBDVDRQKORPTQ-UHFFFAOYSA-N 0 1 310.360 4.773 1 0 DJAFMN C[C@@H]1CCCCN1Cc1coc(-c2cccc3ccccc32)n1 ZINC000072103519 191036977 /nfs/dbraw/zinc/03/69/77/191036977.db2.gz GFTRXIBHOMDQEG-OAHLLOKOSA-N 0 1 306.409 4.869 1 0 DJAFMN FC(F)(F)c1ccc(Nc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000040981001 183154219 /nfs/dbraw/zinc/15/42/19/183154219.db2.gz ALLOTYDUFSDLCW-UHFFFAOYSA-N 0 1 311.694 4.979 1 0 DJAFMN CC(=O)CCCCCCCCCCCC[C@H]1CCC(=O)[C@@H](C)N1 ZINC000084153830 560046282 /nfs/dbraw/zinc/04/62/82/560046282.db2.gz VQHQDAAWFVGOFT-MOPGFXCFSA-N 0 1 323.521 4.966 1 0 biogenic,in-vitro DJAFMN O=c1oc2c(c(O)c1[C@@H](c1ccccc1)C1CC1)CCCCCC2 ZINC000100712885 581101455 /nfs/dbraw/zinc/10/14/55/581101455.db2.gz KJZFBVIJZBENEN-SFHVURJKSA-N 0 1 324.420 4.546 1 0 DJAFMN C[C@@H]1CCCN(Cc2coc(-c3cccc4ccccc43)n2)C1 ZINC000072103260 191037140 /nfs/dbraw/zinc/03/71/40/191037140.db2.gz TXWWQXTYWUCLHU-OAHLLOKOSA-N 0 1 306.409 4.727 1 0 DJAFMN C[C@H]1CCCN(Cc2coc(-c3cccc4ccccc43)n2)C1 ZINC000072103261 191036572 /nfs/dbraw/zinc/03/65/72/191036572.db2.gz TXWWQXTYWUCLHU-HNNXBMFYSA-N 0 1 306.409 4.727 1 0 DJAFMN Cc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1 ZINC000006523124 181348639 /nfs/dbraw/zinc/34/86/39/181348639.db2.gz LXFQYMRGGBXRFR-UHFFFAOYSA-N 0 1 324.401 4.613 1 0 DJAFMN