smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name FC(F)(F)c1cccc(N2CC[NH+](CCc3ccc4[nH]c[nH+]c4c3)CC2)c1 ZINC000038544489 136118887 /nfs/dbraw/zinc/11/88/87/136118887.db2.gz NTHRQJJWSIUTOE-UHFFFAOYSA-N 2 2 374.410 3.946 1 0 FHAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(SCc2ccccc2)c(Cl)c1 ZINC000029219610 534962152 /nfs/dbraw/zinc/96/21/52/534962152.db2.gz CIWCAKCCJMNWMV-UHFFFAOYSA-N 2 2 373.913 3.818 1 0 FHAFLP CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1NC[C@@H]1CCC[N@@H+]1CC ZINC000045321406 205120159 /nfs/dbraw/zinc/12/01/59/205120159.db2.gz JDTWWYUMTZWCLP-HNNXBMFYSA-N 2 2 371.481 3.706 1 0 FHAFLP CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1NC[C@@H]1CCC[N@H+]1CC ZINC000045321406 205120163 /nfs/dbraw/zinc/12/01/63/205120163.db2.gz JDTWWYUMTZWCLP-HNNXBMFYSA-N 2 2 371.481 3.706 1 0 FHAFLP COc1cc2c(cc1OC)[C@H]1C[C@H]([NH2+]CCF)[C@H](CC(C)C)C[N@@H+]1CC2 ZINC000058480574 205275906 /nfs/dbraw/zinc/27/59/06/205275906.db2.gz YMERYCTWSIREBR-NZSAHSFTSA-N 2 2 364.505 3.597 1 0 FHAFLP COc1cc2c(cc1OC)[C@H]1C[C@H]([NH2+]CCF)[C@H](CC(C)C)C[N@H+]1CC2 ZINC000058480574 205275909 /nfs/dbraw/zinc/27/59/09/205275909.db2.gz YMERYCTWSIREBR-NZSAHSFTSA-N 2 2 364.505 3.597 1 0 FHAFLP CC(C)c1cccnc1C[N@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076852 205362349 /nfs/dbraw/zinc/36/23/49/205362349.db2.gz RPGVVLBYYWOFGM-UHFFFAOYSA-N 2 2 351.498 3.822 1 0 FHAFLP CC(C)c1cccnc1C[N@@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076852 205362353 /nfs/dbraw/zinc/36/23/53/205362353.db2.gz RPGVVLBYYWOFGM-UHFFFAOYSA-N 2 2 351.498 3.822 1 0 FHAFLP C/C=C(\C)C[NH+]1CC[C@@]2(C1)CCC[N@@H+](Cc1cccc(OC)c1OC)C2 ZINC000011711634 207320323 /nfs/dbraw/zinc/32/03/23/207320323.db2.gz AMOFWXXTBJPKPC-HVRLMCRZSA-N 2 2 358.526 3.958 1 0 FHAFLP C/C=C(\C)C[NH+]1CC[C@@]2(C1)CCC[N@H+](Cc1cccc(OC)c1OC)C2 ZINC000011711634 207320325 /nfs/dbraw/zinc/32/03/25/207320325.db2.gz AMOFWXXTBJPKPC-HVRLMCRZSA-N 2 2 358.526 3.958 1 0 FHAFLP C/C=C(\C)C[N@H+]1CC[C@@]2(C1)CCC[NH+](Cc1cccc(OC)c1OC)C2 ZINC000011711634 207320329 /nfs/dbraw/zinc/32/03/29/207320329.db2.gz AMOFWXXTBJPKPC-HVRLMCRZSA-N 2 2 358.526 3.958 1 0 FHAFLP C/C=C(\C)C[N@@H+]1CC[C@@]2(C1)CCC[NH+](Cc1cccc(OC)c1OC)C2 ZINC000011711634 207320332 /nfs/dbraw/zinc/32/03/32/207320332.db2.gz AMOFWXXTBJPKPC-HVRLMCRZSA-N 2 2 358.526 3.958 1 0 FHAFLP CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1NC[C@H]1CCC[N@@H+]1CC ZINC000045321402 208330129 /nfs/dbraw/zinc/33/01/29/208330129.db2.gz JDTWWYUMTZWCLP-OAHLLOKOSA-N 2 2 371.481 3.706 1 0 FHAFLP CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1NC[C@H]1CCC[N@H+]1CC ZINC000045321402 208330133 /nfs/dbraw/zinc/33/01/33/208330133.db2.gz JDTWWYUMTZWCLP-OAHLLOKOSA-N 2 2 371.481 3.706 1 0 FHAFLP CC[C@H](C)[C@@H](C[C@H]([NH3+])C(=O)N1CCCCC1)[NH2+]Cc1ccc(Cl)cc1 ZINC000036351245 208156985 /nfs/dbraw/zinc/15/69/85/208156985.db2.gz DLSQXSJVRSSPFW-ZYSHUDEJSA-N 2 2 365.949 3.574 1 0 FHAFLP CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1NCCC[NH+](CC)CC ZINC000004562984 207027845 /nfs/dbraw/zinc/02/78/45/207027845.db2.gz CZTIMRKDGSWHBW-UHFFFAOYSA-N 2 2 373.497 3.954 1 0 FHAFLP CC(C)=C(c1cc(Cl)ccc1OC[C@@H](O)C[NH2+]C(C)C)n1cc[nH+]c1 ZINC000040641294 208260871 /nfs/dbraw/zinc/26/08/71/208260871.db2.gz CUKJUMZIHFFAJF-INIZCTEOSA-N 2 2 363.889 3.573 1 0 FHAFLP CC[C@@H](C)[C@@H](C[C@H]([NH3+])C(=O)N1CCCCC1)[NH2+]Cc1ccc(Cl)cc1 ZINC000096900292 209160538 /nfs/dbraw/zinc/16/05/38/209160538.db2.gz DLSQXSJVRSSPFW-AYOQOUSVSA-N 2 2 365.949 3.574 1 0 FHAFLP CN(C)c1ccc(-c2cc3[nH+]ccc(N(C)CCC[NH+](C)C)c3cn2)cc1 ZINC000040896835 208274428 /nfs/dbraw/zinc/27/44/28/208274428.db2.gz CYYLTISBIUULLU-UHFFFAOYSA-N 2 2 363.509 3.751 1 0 FHAFLP COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](c3cccc(Cl)c3)C[N@@H+]1CC2 ZINC000006733236 210693083 /nfs/dbraw/zinc/69/30/83/210693083.db2.gz ZJDLPRJGRPALAH-QYZOEREBSA-N 2 2 372.896 3.771 1 0 FHAFLP COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](c3cccc(Cl)c3)C[N@H+]1CC2 ZINC000006733236 210693088 /nfs/dbraw/zinc/69/30/88/210693088.db2.gz ZJDLPRJGRPALAH-QYZOEREBSA-N 2 2 372.896 3.771 1 0 FHAFLP C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)C[NH2+]C(c1ccccc1)c1ccccc1 ZINC000028221552 211482184 /nfs/dbraw/zinc/48/21/84/211482184.db2.gz REJYGFBJAGQUCN-KNKQGSTJSA-N 2 2 352.522 3.989 1 0 FHAFLP Cc1c(CC[NH+]2CCN(c3cc(C)cc[nH+]3)CC2)c2cccc3c2n1CCC3 ZINC000000598506 525702006 /nfs/dbraw/zinc/70/20/06/525702006.db2.gz CRMFDTIZXDELMK-UHFFFAOYSA-N 2 2 374.532 3.964 1 0 FHAFLP FC(F)(F)c1cc(C[NH+]2CC3(C2)CC[NH2+]CC3)cc(C(F)(F)F)c1 ZINC000064672405 212041774 /nfs/dbraw/zinc/04/17/74/212041774.db2.gz FPQRLDWHOLFGPF-UHFFFAOYSA-N 2 2 352.322 3.910 1 0 FHAFLP CCN(CC)C(=O)c1ccc([C@@H](c2ccccc2)[N@@H+]2CCC[NH2+]CC2)cc1 ZINC000022450777 211350519 /nfs/dbraw/zinc/35/05/19/211350519.db2.gz LRPPPKQPCRCVLI-JOCHJYFZSA-N 2 2 365.521 3.553 1 0 FHAFLP CCN(CC)C(=O)c1ccc([C@@H](c2ccccc2)[N@H+]2CCC[NH2+]CC2)cc1 ZINC000022450777 211350522 /nfs/dbraw/zinc/35/05/22/211350522.db2.gz LRPPPKQPCRCVLI-JOCHJYFZSA-N 2 2 365.521 3.553 1 0 FHAFLP Cc1cc(Nc2ccc(N3CC[NH+](C)CC3)cc2)c2c3nc[nH]c3ccc2[nH+]1 ZINC000052753763 136124610 /nfs/dbraw/zinc/12/46/10/136124610.db2.gz VLBVPZGZVHNXFH-UHFFFAOYSA-N 2 2 372.476 3.915 1 0 FHAFLP [NH2+]=C(C[C@@H](c1ccc(Cl)cc1)c1ccccn1)NCCc1c[nH]c[nH+]1 ZINC000013490255 220069627 /nfs/dbraw/zinc/06/96/27/220069627.db2.gz LUDPNDHEIUSERM-KRWDZBQOSA-N 2 2 353.857 3.790 1 0 FHAFLP [NH2+]=C(C[C@@H](c1ccc(Cl)cc1)c1ccccn1)NCCc1c[nH+]c[nH]1 ZINC000013490255 220069631 /nfs/dbraw/zinc/06/96/31/220069631.db2.gz LUDPNDHEIUSERM-KRWDZBQOSA-N 2 2 353.857 3.790 1 0 FHAFLP