smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(C[NH2+]CC2(N)CC2)cc1 1120371577 757808743 /nfs/dbraw/zinc/80/87/43/757808743.db2.gz JULRWFVGJQHSHB-UHFFFAOYSA-N 1 1 191.278 0.850 20 10 ACCDMO C[N@@H+](CCO)Cc1ccc(N)cc1 35360401 1169073785 /nfs/dbraw/zinc/07/37/85/1169073785.db2.gz WSZWBUAVTIIUOV-UHFFFAOYSA-N 1 1 180.251 0.693 20 10 ACCDMO C[NH2+]CCCNCc1ccc(N)cc1 83342052 1169114024 /nfs/dbraw/zinc/11/40/24/1169114024.db2.gz CWWCOHBYULAVFC-UHFFFAOYSA-N 1 1 193.294 0.968 20 10 ACCDMO NCC[NH2+]Cc1cc(F)ccc1O 236263011 1169418003 /nfs/dbraw/zinc/41/80/03/1169418003.db2.gz AIQZFQKUHCTBTB-UHFFFAOYSA-N 1 1 184.214 0.580 20 10 ACCDMO C[C@H](CN)[NH2+]Cc1ccc(N)cc1 1334753952 1170342851 /nfs/dbraw/zinc/34/28/51/1170342851.db2.gz KCKNGQVGCZMDLA-MRVPVSSYSA-N 1 1 179.267 0.706 20 10 ACCDMO Nc1ccc(CN[C@H]2C[C@H]([NH3+])C2)cc1 1334798310 1170343122 /nfs/dbraw/zinc/34/31/22/1170343122.db2.gz VNVUXYHTRIPAFU-XYPYZODXSA-N 1 1 191.278 0.848 20 10 ACCDMO Nc1ccc(CNC2CC([NH3+])C2)cc1 1336326417 1170370952 /nfs/dbraw/zinc/37/09/52/1170370952.db2.gz VNVUXYHTRIPAFU-UHFFFAOYSA-N 1 1 191.278 0.848 20 10 ACCDMO C[C@@H](CN)[NH2+]Cc1ccc(N)cc1 1356083109 1170555599 /nfs/dbraw/zinc/55/55/99/1170555599.db2.gz KCKNGQVGCZMDLA-QMMMGPOBSA-N 1 1 179.267 0.706 20 10 ACCDMO C[N@H+](CC(N)=O)Cc1ccc(N)cc1 37115720 572099044 /nfs/dbraw/zinc/09/90/44/572099044.db2.gz GXZTXOBCEAIHKV-UHFFFAOYSA-N 1 1 193.250 0.186 20 10 ACCDMO C[N@@H+](CC(N)=O)Cc1ccc(N)cc1 37115720 572099046 /nfs/dbraw/zinc/09/90/46/572099046.db2.gz GXZTXOBCEAIHKV-UHFFFAOYSA-N 1 1 193.250 0.186 20 10 ACCDMO NC1(C[NH2+]Cc2ccccc2O)CC1 904449292 582639062 /nfs/dbraw/zinc/63/90/62/582639062.db2.gz IIZMZVYGMZJPAI-UHFFFAOYSA-N 1 1 192.262 0.973 20 10 ACCDMO C[N@@H+](CCO)Cc1cc(F)ccc1O 778988253 582871664 /nfs/dbraw/zinc/87/16/64/582871664.db2.gz CEFGBCVKIGEGHW-UHFFFAOYSA-N 1 1 199.225 0.955 20 10 ACCDMO CCCc1[nH+]ccn1CC(=O)C(C)=O 808025692 582957097 /nfs/dbraw/zinc/95/70/97/582957097.db2.gz OPSVYHOWGAGUCH-UHFFFAOYSA-N 1 1 194.234 0.994 20 10 ACCDMO C[N@@H+](CC(N)=O)Cc1ccccc1O 113750530 583253135 /nfs/dbraw/zinc/25/31/35/583253135.db2.gz XVMNSGMSTIUERD-UHFFFAOYSA-N 1 1 194.234 0.309 20 10 ACCDMO CC(=O)C(=O)Cn1cc(C)[nH+]c1C 865361743 583324723 /nfs/dbraw/zinc/32/47/23/583324723.db2.gz XWUGJVGCYZIWRY-UHFFFAOYSA-N 1 1 180.207 0.658 20 10 ACCDMO CCc1[nH+]c(C)cn1CC(=O)C(C)=O 865393324 583325358 /nfs/dbraw/zinc/32/53/58/583325358.db2.gz QYGDVCNBOYDZQP-UHFFFAOYSA-N 1 1 194.234 0.912 20 10 ACCDMO CCc1[nH+]ccn1CC(=O)C(C)=O 379405686 697880909 /nfs/dbraw/zinc/88/09/09/697880909.db2.gz URHTYIYGTXDYIU-UHFFFAOYSA-N 1 1 180.207 0.604 20 10 ACCDMO NCC[NH2+]Cc1ccc2c(c1)CCO2 37713049 169189147 /nfs/dbraw/zinc/18/91/47/169189147.db2.gz WKRSDJWTPIFUBD-UHFFFAOYSA-N 1 1 192.262 0.670 20 10 ACCDMO Nc1ccc(C[N@H+]2CC[C@H](O)C2)cc1 61709559 169291110 /nfs/dbraw/zinc/29/11/10/169291110.db2.gz YOUQFGVYWUQFDX-NSHDSACASA-N 1 1 192.262 0.835 20 10 ACCDMO Oc1ccccc1C[N@@H+]1CC[C@@H](O)C1 38538708 351482335 /nfs/dbraw/zinc/48/23/35/351482335.db2.gz WZXQMRGUGLMTAK-SNVBAGLBSA-N 1 1 193.246 0.959 20 10 ACCDMO Oc1ccccc1C[N@@H+]1CC[C@H](O)C1 38538705 351482475 /nfs/dbraw/zinc/48/24/75/351482475.db2.gz WZXQMRGUGLMTAK-JTQLQIEISA-N 1 1 193.246 0.959 20 10 ACCDMO C[N@@H+](CCO)Cc1ccccc1O 84857707 630858288 /nfs/dbraw/zinc/85/82/88/630858288.db2.gz RCDBGJYBJPLXIC-UHFFFAOYSA-N 1 1 181.235 0.816 20 10 ACCDMO