smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[N@H+](C)Cc1ncccc1[O-] 1138391625 757886786 /nfs/dbraw/zinc/88/67/86/757886786.db2.gz QTCIONDCNYBUKB-UHFFFAOYSA-N 0 1 194.278 1.875 1 0 ADAFMN CC(C)C[N@@H+](C)Cc1ncccc1[O-] 1138391625 757886793 /nfs/dbraw/zinc/88/67/93/757886793.db2.gz QTCIONDCNYBUKB-UHFFFAOYSA-N 0 1 194.278 1.875 1 0 ADAFMN CN1CC=C(c2ccncc2F)CC1 36237995 1169075852 /nfs/dbraw/zinc/07/58/52/1169075852.db2.gz OXLXXCSCZVRSSJ-UHFFFAOYSA-N 0 1 192.237 1.940 1 0 ADAFMN CN1C[C@@H](O)c2cc(O)c(O)cc21 100770538 571812940 /nfs/dbraw/zinc/81/29/40/571812940.db2.gz YNKQTALYBHMWCC-SECBINFHSA-N 0 1 180.183 1.019 1 0 endogenous,in-man ADAFMN CN1C[C@H](O)c2cc(O)c(O)cc21 100770539 571812971 /nfs/dbraw/zinc/81/29/71/571812971.db2.gz YNKQTALYBHMWCC-VIFPVBQESA-N 0 1 180.183 1.019 1 0 endogenous,in-man ADAFMN Cc1ccc2nc(CCO)[nH]c2c1C 586894416 1188823259 /nfs/dbraw/zinc/82/32/59/1188823259.db2.gz DJQJIQOVTYLEDR-UHFFFAOYSA-N 0 1 190.246 1.715 1 0 ADAFMN Cc1cc(C)c2[nH]c(CCO)nc2c1 586894778 1188823319 /nfs/dbraw/zinc/82/33/19/1188823319.db2.gz USRMXGPSGKIZCT-UHFFFAOYSA-N 0 1 190.246 1.715 1 0 ADAFMN C(=C1\CN2CCC1CC2)\c1ccno1 13802453 166044170 /nfs/dbraw/zinc/04/41/70/166044170.db2.gz IRAGZGBYFXJJQK-JXMROGBWSA-N 0 1 190.246 1.784 1 0 ADAFMN C=Cn1ncc(C2=CCCN(C)C2)n1 13739818 166226355 /nfs/dbraw/zinc/22/63/55/166226355.db2.gz GUEWFPSNCOYHDG-UHFFFAOYSA-N 0 1 190.250 1.098 1 0 ADAFMN CC(=O)[C@@H](N)COCc1ccccc1 53683501 166298501 /nfs/dbraw/zinc/29/85/01/166298501.db2.gz ISLRAQPEXPIKDJ-NSHDSACASA-N 0 1 193.246 1.120 1 0 in-vivo ADAFMN CC(C)(C)CCc1cc(=O)c(=O)[nH][nH]1 95589513 166351067 /nfs/dbraw/zinc/35/10/67/166351067.db2.gz KBRQBXFPFHNKIU-UHFFFAOYSA-N 0 1 196.250 1.454 1 0 ADAFMN COCc1cc([C@H]2CCCN2C)on1 27517910 168194585 /nfs/dbraw/zinc/19/45/85/168194585.db2.gz RNUCFJAUNPLEFL-SECBINFHSA-N 0 1 196.250 1.588 1 0 ADAFMN COc1ccncc1[C@H]1CCCN1C 28523363 168279184 /nfs/dbraw/zinc/27/91/84/168279184.db2.gz BMUIGBRHRHUIOZ-SNVBAGLBSA-N 0 1 192.262 1.857 1 0 ADAFMN COc1cnc(C2=CCCN(C)C2)o1 29461905 168279913 /nfs/dbraw/zinc/27/99/13/168279913.db2.gz KAWMAYOTFSSNTA-UHFFFAOYSA-N 0 1 194.234 1.402 1 0 ADAFMN COc1ccncc1[C@@H]1CCCN1C 28523362 168280199 /nfs/dbraw/zinc/28/01/99/168280199.db2.gz BMUIGBRHRHUIOZ-JTQLQIEISA-N 0 1 192.262 1.857 1 0 ADAFMN Cc1noc([C@H]2CCCC[N@H+](C)C2)n1 26648988 169002626 /nfs/dbraw/zinc/00/26/26/169002626.db2.gz GOMQSVGXJOMOBS-VIFPVBQESA-N 0 1 195.266 1.577 1 0 ADAFMN Cc1nsc([C@@H]2CCCN(C)C2)n1 103276513 169007803 /nfs/dbraw/zinc/00/78/03/169007803.db2.gz LJAAFSZJQOIEES-MRVPVSSYSA-N 0 1 197.307 1.656 1 0 ADAFMN Cc1nsc([C@H]2CCCN(C)C2)n1 103276515 169008003 /nfs/dbraw/zinc/00/80/03/169008003.db2.gz LJAAFSZJQOIEES-QMMMGPOBSA-N 0 1 197.307 1.656 1 0 ADAFMN Cc1oc2c(O)cc(O)cc2c1C=O 95588126 169009690 /nfs/dbraw/zinc/00/96/90/169009690.db2.gz HOCYKFPTKPRXCI-UHFFFAOYSA-N 0 1 192.170 1.965 1 0 ADAFMN CN1CC(=O)C(c2ccncc2)=N1 71340644 169041935 /nfs/dbraw/zinc/04/19/35/169041935.db2.gz ODYJPJVQXWRZBC-UHFFFAOYSA-N 0 1 175.191 1.188 1 0 ADAFMN c1cnc2c(c1)[C@H]1CC[C@@H]2N1 28864693 171047633 /nfs/dbraw/zinc/04/76/33/171047633.db2.gz CCTCPRSPWROPKQ-SFYZADRCSA-N 0 1 146.193 1.561 1 0 ADAFMN c1cnc2c(c1)[C@@H]1CC[C@H]2N1 28864690 171048118 /nfs/dbraw/zinc/04/81/18/171048118.db2.gz CCTCPRSPWROPKQ-JGVFFNPUSA-N 0 1 146.193 1.561 1 0 ADAFMN Cl[C@H]1CNCCN1c1ccccc1 114977788 343765650 /nfs/dbraw/zinc/76/56/50/343765650.db2.gz JQQKTEXFNXKDIQ-SNVBAGLBSA-N 0 1 196.681 1.661 1 0 ADAFMN Cl[C@@H]1CNCCN1c1ccccc1 114977787 343765671 /nfs/dbraw/zinc/76/56/71/343765671.db2.gz JQQKTEXFNXKDIQ-JTQLQIEISA-N 0 1 196.681 1.661 1 0 ADAFMN