smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Oc2cc[nH+]c(N)c2)ccc1[N+](=O)[O-] ZINC000059822582 178215580 /nfs/dbraw/zinc/21/55/80/178215580.db2.gz CQOMRRJWVKZXOJ-UHFFFAOYSA-N 1 0 245.238 2.673 40 5 BFBBRO CC(=O)Nc1ccc2c(ccc3cccc[n+]32)c1 ZINC000001697985 187245111 /nfs/dbraw/zinc/24/51/11/187245111.db2.gz HYAOTZYYJRNDID-UHFFFAOYSA-O 1 0 237.282 2.537 40 5 BFBBRO CC[n+]1cccc2ccc3cccnc3c21 ZINC000000307867 345425837 /nfs/dbraw/zinc/42/58/37/345425837.db2.gz LZQWNRYBMMECOQ-UHFFFAOYSA-N 1 0 209.272 2.695 40 5 BFBBRO O=[N+]([O-])c1cccc(CNc2ccccn2)c1 ZINC000039076620 372859188 /nfs/dbraw/zinc/85/91/88/372859188.db2.gz BYKAUKZVYPFMTK-UHFFFAOYSA-N 1 0 229.239 2.602 40 5 BFBBRO C[N+](C)(C)[C@@]12CS[C@@H]1CCCCC2 ZINC000005574533 384122223 /nfs/dbraw/zinc/12/22/23/384122223.db2.gz BJUOZXBHRNHPCL-MNOVXSKESA-N 1 0 200.371 2.511 40 5 BFBBRO C[N+]1([C@@H]2CC[C@H]3CCC[C@@H]2[C@H]3O)CCCCC1 ZINC000013777479 385417855 /nfs/dbraw/zinc/41/78/55/385417855.db2.gz IMXNJBZKYVFTKA-BARDWOONSA-N 1 0 238.395 2.557 40 5 BFBBRO CCCC[C@@H](CC)C[N+]1(C)CCOCC1 ZINC000001557600 342702884 /nfs/dbraw/zinc/70/28/84/342702884.db2.gz KKRGSSZASJPMRF-CYBMUJFWSA-N 1 0 214.373 2.680 40 5 BFBBRO CCCC[N+]1(C)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1 ZINC000004792421 169015914 /nfs/dbraw/zinc/01/59/14/169015914.db2.gz VQUSOYOKYIOOFB-RRIFHVCJSA-N 1 0 206.353 2.685 40 5 BFBBRO CCCC[N+]1(CCC(=O)OCC)CCCCC1 ZINC000005421335 169016034 /nfs/dbraw/zinc/01/60/34/169016034.db2.gz DUAMDALAAOTGAR-UHFFFAOYSA-N 1 0 242.383 2.740 40 5 BFBBRO CCCC[N+]1(C)C[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1 ZINC000017301635 169016506 /nfs/dbraw/zinc/01/65/06/169016506.db2.gz VQUSOYOKYIOOFB-UZSCSNNJSA-N 1 0 206.353 2.685 40 5 BFBBRO c1c2ccccn2c2ccc3ccccc3[n+]12 ZINC000001685113 383923238 /nfs/dbraw/zinc/92/32/38/383923238.db2.gz PIUJVDTXHYUCEM-UHFFFAOYSA-N 1 0 219.267 2.831 40 5 BFBBRO C[N+]1([C@H]2CC[C@@H]3CCC[C@H]2C3=O)CCCCC1 ZINC000217498952 177489084 /nfs/dbraw/zinc/48/90/84/177489084.db2.gz RDMYHQLYZMGUBF-MJBXVCDLSA-N 1 0 236.379 2.765 40 5 BFBBRO Cc1cc2ccc[n+](C)c2c2ncccc12 ZINC000001707123 178297419 /nfs/dbraw/zinc/29/74/19/178297419.db2.gz GRLLSRCNLRKLES-UHFFFAOYSA-N 1 0 209.272 2.521 40 5 BFBBRO O=[N+]([O-])c1ccc(Nc2cc[nH+]cc2)cc1 ZINC000005103457 346611081 /nfs/dbraw/zinc/61/10/81/346611081.db2.gz JOKLFEDBHGTZLZ-UHFFFAOYSA-N 1 0 215.212 2.733 40 5 BFBBRO O=[N+]([O-])c1cccc(C[NH2+]Cc2cccs2)c1 ZINC000016399866 357731441 /nfs/dbraw/zinc/73/14/41/357731441.db2.gz HOFXLHFGOQCKSV-UHFFFAOYSA-N 1 0 248.307 2.946 40 5 BFBBRO C[N+](C)(C)CCC(=O)c1ccc(Cl)cc1 ZINC000001571869 383905035 /nfs/dbraw/zinc/90/50/35/383905035.db2.gz POJUJVPUWRSFLL-UHFFFAOYSA-N 1 0 226.727 2.619 40 5 BFBBRO C[N+](C)(C)C[C@H]1CCCc2ccccc2C1=O ZINC000005940140 384137890 /nfs/dbraw/zinc/13/78/90/384137890.db2.gz PRDRPTLZIYOOFW-CYBMUJFWSA-N 1 0 232.347 2.528 40 5 BFBBRO CCCCC[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000005973234 351348782 /nfs/dbraw/zinc/34/87/82/351348782.db2.gz DEHPRFDGWMBMFJ-UHFFFAOYSA-N 1 0 222.288 2.875 40 5 BFBBRO CC(C)C[N@@H+]1CCc2cc([N+](=O)[O-])ccc2C1 ZINC000218744644 353150723 /nfs/dbraw/zinc/15/07/23/353150723.db2.gz IEMNONPCVACGBV-UHFFFAOYSA-N 1 0 234.299 2.609 40 5 BFBBRO O=[N+]([O-])c1ccc(C[NH2+]Cc2cccs2)cc1 ZINC000016430651 358163522 /nfs/dbraw/zinc/16/35/22/358163522.db2.gz ZLUOHGFUSMSYAG-UHFFFAOYSA-N 1 0 248.307 2.946 40 5 BFBBRO c1ccc(CC[N+]23CCC(CC2)CC3)cc1 ZINC000045221768 183395241 /nfs/dbraw/zinc/39/52/41/183395241.db2.gz VWYUFNLVGSBWEI-UHFFFAOYSA-N 1 0 216.348 2.860 40 5 BFBBRO C[N+]1([C@H]2CC[C@@H]3CCC[C@H]2[C@H]3O)CCCCC1 ZINC000005164612 384103119 /nfs/dbraw/zinc/10/31/19/384103119.db2.gz IMXNJBZKYVFTKA-XGUBFFRZSA-N 1 0 238.395 2.557 40 5 BFBBRO C[N+]1([C@H]2CC[C@H]3CCC[C@@H]2[C@H]3O)CCCCC1 ZINC000013777481 385417279 /nfs/dbraw/zinc/41/72/79/385417279.db2.gz IMXNJBZKYVFTKA-QPSCCSFWSA-N 1 0 238.395 2.557 40 5 BFBBRO c1ccc(C[N+]23CCC(CC2)CC3)cc1 ZINC000001649015 388432348 /nfs/dbraw/zinc/43/23/48/388432348.db2.gz RDPBRXDVEIYBBL-UHFFFAOYSA-N 1 0 202.321 2.817 40 5 BFBBRO C[N+](C)(C)[C@@H](c1ccccc1)C1(O)CCCC1 ZINC000006519623 177486845 /nfs/dbraw/zinc/48/68/45/177486845.db2.gz PWBILUCXMGNMDX-AWEZNQCLSA-N 1 0 234.363 2.739 40 5 BFBBRO CCC[C@]1([N+](C)(C)C)CS[C@@H]1CC ZINC000001873896 342713338 /nfs/dbraw/zinc/71/33/38/342713338.db2.gz DBTVVWUOYRIQLT-MNOVXSKESA-N 1 0 202.387 2.757 40 5 BFBBRO CCOc1ccc2c(c1)nc1ccccc1[n+]2C ZINC000005700978 342768438 /nfs/dbraw/zinc/76/84/38/342768438.db2.gz KKLFKSZQUKTMFI-UHFFFAOYSA-N 1 0 239.298 2.611 40 5 BFBBRO [NH3+][C@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000005742718 347245324 /nfs/dbraw/zinc/24/53/24/347245324.db2.gz RZQUQYGHXCHOPI-ZDUSSCGKSA-N 1 0 226.235 2.623 40 5 BFBBRO [NH3+]Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000069330743 356735549 /nfs/dbraw/zinc/73/55/49/356735549.db2.gz CRFUQOBFGBMGSM-UHFFFAOYSA-N 1 0 244.250 2.846 40 5 BFBBRO [NH3+][C@@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000001599688 356983618 /nfs/dbraw/zinc/98/36/18/356983618.db2.gz RZQUQYGHXCHOPI-CYBMUJFWSA-N 1 0 226.235 2.623 40 5 BFBBRO C[n+]1ccccc1/C=C/c1cccc([N+](=O)[O-])c1 ZINC000001706251 357165771 /nfs/dbraw/zinc/16/57/71/357165771.db2.gz WUYDGZXXFBLSTH-CMDGGOBGSA-N 1 0 241.270 2.590 40 5 BFBBRO CCCCC[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000007261311 361574406 /nfs/dbraw/zinc/57/44/06/361574406.db2.gz XPNKIPVBHUTBPP-UHFFFAOYSA-N 1 0 222.288 2.875 40 5 BFBBRO C[N+](C)(C)Cc1cccc(C(F)(F)F)c1 ZINC000001664060 383918103 /nfs/dbraw/zinc/91/81/03/383918103.db2.gz VNLLMRLHHMYVRE-UHFFFAOYSA-N 1 0 218.242 2.912 40 5 BFBBRO C[N+](C)(C)[C@]12CS[C@H]1CCCCC2 ZINC000005574525 384122171 /nfs/dbraw/zinc/12/21/71/384122171.db2.gz BJUOZXBHRNHPCL-WDEREUQCSA-N 1 0 200.371 2.511 40 5 BFBBRO C[NH2+]Cc1cccc2nc3ccccc3nc12 ZINC000085391012 187625278 /nfs/dbraw/zinc/62/52/78/187625278.db2.gz KLPNSHOGNBQUFP-UHFFFAOYSA-N 1 0 223.279 2.502 40 5 BFBBRO O=[N+]([O-])c1ccccc1C[NH2+]Cc1ccccc1 ZINC000020038315 371221937 /nfs/dbraw/zinc/22/19/37/371221937.db2.gz WEWJQVKHZUNSPG-UHFFFAOYSA-N 1 0 242.278 2.885 40 5 BFBBRO O=[N+]([O-])c1ccccc1Nc1cc[nH+]cc1 ZINC000003953266 372098834 /nfs/dbraw/zinc/09/88/34/372098834.db2.gz VHQUELUASRQSPI-UHFFFAOYSA-N 1 0 215.212 2.733 40 5 BFBBRO Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)cc[nH+]1 ZINC000059822321 384368681 /nfs/dbraw/zinc/36/86/81/384368681.db2.gz ARWPYOZMCQGHQS-UHFFFAOYSA-N 1 0 249.201 2.503 40 5 BFBBRO CNC(=O)Sc1ccc(C)c([N+](C)(C)C)c1 ZINC000001595032 173293865 /nfs/dbraw/zinc/29/38/65/173293865.db2.gz ZMCAYEZWSZFGGP-UHFFFAOYSA-O 1 0 239.364 2.623 40 5 BFBBRO CCCC[N+]1(C)CCN=C1Cc1ccccc1 ZINC000031924814 169016717 /nfs/dbraw/zinc/01/67/17/169016717.db2.gz BVGNNQTXNFFOJT-UHFFFAOYSA-N 1 0 231.363 2.888 40 5 BFBBRO C[N+]1([C@H]2CC[C@H]3CCC[C@@H]2C3=O)CCCCC1 ZINC000001229980 384840645 /nfs/dbraw/zinc/84/06/45/384840645.db2.gz RDMYHQLYZMGUBF-RDBSUJKOSA-N 1 0 236.379 2.765 40 5 BFBBRO C[n+]1c2ccccc2nc2cc(Cl)ccc21 ZINC000004783024 187247480 /nfs/dbraw/zinc/24/74/80/187247480.db2.gz JLQCQEMBQOBEPJ-UHFFFAOYSA-N 1 0 229.690 2.866 40 5 BFBBRO [NH3+]Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1 ZINC000038080313 343940912 /nfs/dbraw/zinc/94/09/12/343940912.db2.gz HKJGBEUGLWZKMA-UHFFFAOYSA-N 1 0 244.250 2.846 40 5 BFBBRO [NH3+]CCCc1cccc2nc3ccccc3nc12 ZINC000085390737 187285601 /nfs/dbraw/zinc/28/56/01/187285601.db2.gz ZCBDFDKJFGFBME-UHFFFAOYSA-N 1 0 237.306 2.674 40 5 BFBBRO C[n+]1ccccc1/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000017157650 363035637 /nfs/dbraw/zinc/03/56/37/363035637.db2.gz ACBYPCKIUCQSGR-YVMONPNESA-N 1 0 241.270 2.590 40 5 BFBBRO C/[NH+]=c1\ccc2nc3ccc(N)cc3sc-2c1 ZINC000005187389 363183575 /nfs/dbraw/zinc/18/35/75/363183575.db2.gz QFYWEMZCVYRHJE-OQLLNIDSSA-N 1 0 241.319 2.514 40 5 BFBBRO C[N+]1(CCc2ccccc2)CCCCC1 ZINC000001668360 384431891 /nfs/dbraw/zinc/43/18/91/384431891.db2.gz VBJZOUMUEZQRLN-UHFFFAOYSA-N 1 0 204.337 2.860 40 5 BFBBRO C[N+]1([C@@H]2CC[C@H]3CCC[C@@H]2C3=O)CCCCC1 ZINC000004950494 177488097 /nfs/dbraw/zinc/48/80/97/177488097.db2.gz RDMYHQLYZMGUBF-HZSPNIEDSA-N 1 0 236.379 2.765 40 5 BFBBRO O=[N+]([O-])c1ccccc1C[NH+]1CCCCC1 ZINC000001692028 357154430 /nfs/dbraw/zinc/15/44/30/357154430.db2.gz QKNUYACRZCAJKF-UHFFFAOYSA-N 1 0 220.272 2.581 40 5 BFBBRO C[n+]1cc2cc3c(cc2c2ccccc21)OCO3 ZINC000001561149 358128135 /nfs/dbraw/zinc/12/81/35/358128135.db2.gz NNDVWZDEHOEGAJ-UHFFFAOYSA-N 1 0 238.266 2.546 40 5 BFBBRO CCC[C@]1([N+](C)(C)C)CS[C@H]1CC ZINC000001873894 169559027 /nfs/dbraw/zinc/55/90/27/169559027.db2.gz DBTVVWUOYRIQLT-QWRGUYRKSA-N 1 0 202.387 2.757 40 5 BFBBRO C[n+]1cccc2ccc3ccc(Cl)nc3c21 ZINC000116356956 384131568 /nfs/dbraw/zinc/13/15/68/384131568.db2.gz ZZTSXGIDFNKYNJ-UHFFFAOYSA-N 1 0 229.690 2.866 40 5 BFBBRO CCCC[C@H](CC)C[N+]1(C)CCOCC1 ZINC000006379794 342777326 /nfs/dbraw/zinc/77/73/26/342777326.db2.gz KKRGSSZASJPMRF-ZDUSSCGKSA-N 1 0 214.373 2.680 40 5 BFBBRO CC[n+]1ccnc2cc3ccccc3cc21 ZINC000000028372 188452716 /nfs/dbraw/zinc/45/27/16/188452716.db2.gz AXEWRJRLJWOMAI-UHFFFAOYSA-N 1 0 209.272 2.695 40 5 BFBBRO CCC[C@@]1([N+](C)(C)C)CS[C@H]1CC ZINC000001873893 383941628 /nfs/dbraw/zinc/94/16/28/383941628.db2.gz DBTVVWUOYRIQLT-WDEREUQCSA-N 1 0 202.387 2.757 40 5 BFBBRO C[N+]1(C[Si](C)(C)c2ccccc2)CCCCC1 ZINC000195793365 368403614 /nfs/dbraw/zinc/40/36/14/368403614.db2.gz VNJXDBFEBDQEQH-UHFFFAOYSA-N 1 0 248.466 2.772 40 5 BFBBRO C[N+](C)(C)[C@]12CS[C@@H]1CCCCC2 ZINC000005574531 384120945 /nfs/dbraw/zinc/12/09/45/384120945.db2.gz BJUOZXBHRNHPCL-GHMZBOCLSA-N 1 0 200.371 2.511 40 5 BFBBRO C[N+]1([C@H]2CC[C@H]3CCC[C@@H]2[C@@H]3O)CCCCC1 ZINC000004318374 385568974 /nfs/dbraw/zinc/56/89/74/385568974.db2.gz IMXNJBZKYVFTKA-CBBWQLFWSA-N 1 0 238.395 2.557 40 5 BFBBRO CC[NH2+]Cc1cccc2nc3ccccc3nc12 ZINC000085390997 170128438 /nfs/dbraw/zinc/12/84/38/170128438.db2.gz PTCHRYJDKKELKU-UHFFFAOYSA-N 1 0 237.306 2.893 40 5 BFBBRO Cc1cccc2c1nc1ccccc1[n+]2C ZINC000005700936 179225951 /nfs/dbraw/zinc/22/59/51/179225951.db2.gz KHFQFKTXXWPPPN-UHFFFAOYSA-N 1 0 209.272 2.521 40 5 BFBBRO [NH3+]Cc1cccc2cc3ccccc3nc21 ZINC000004240010 188161081 /nfs/dbraw/zinc/16/10/81/188161081.db2.gz OSJVHCZPJUDEGW-UHFFFAOYSA-N 1 0 208.264 2.847 40 5 BFBBRO C[N+](C)(C)Cc1ccccc1CC1(O)CCCC1 ZINC000001713500 177486483 /nfs/dbraw/zinc/48/64/83/177486483.db2.gz GGWTURVAHIUWKI-UHFFFAOYSA-N 1 0 248.390 2.740 40 5 BFBBRO CC[N+](CC)(CC)CCN(C)c1ccccc1 ZINC000005333414 342762266 /nfs/dbraw/zinc/76/22/66/342762266.db2.gz QXKYMMNNMNFTFM-UHFFFAOYSA-N 1 0 235.395 2.999 40 5 BFBBRO CCC[C@@]1([N+](C)(C)C)CS[C@@H]1CC ZINC000001873895 383940743 /nfs/dbraw/zinc/94/07/43/383940743.db2.gz DBTVVWUOYRIQLT-GHMZBOCLSA-N 1 0 202.387 2.757 40 5 BFBBRO C[N+]1([C@@H]2CC[C@H]3CCC[C@@H]2[C@@H]3O)CCCCC1 ZINC000002839291 385514514 /nfs/dbraw/zinc/51/45/14/385514514.db2.gz IMXNJBZKYVFTKA-LXTVHRRPSA-N 1 0 238.395 2.557 40 5 BFBBRO Cc1cc([N+](=O)[O-])ccc1Oc1cc[nH+]c(N)c1 ZINC000059821985 178272312 /nfs/dbraw/zinc/27/23/12/178272312.db2.gz ZZTYDAVBBQOEOR-UHFFFAOYSA-N 1 0 245.238 2.673 40 5 BFBBRO C[n+]1ccccc1/C=C\c1cccc([N+](=O)[O-])c1 ZINC000017145588 363029511 /nfs/dbraw/zinc/02/95/11/363029511.db2.gz WUYDGZXXFBLSTH-HJWRWDBZSA-N 1 0 241.270 2.590 40 5 BFBBRO CC[n+]1c2ccccc2nc2cc(OC)ccc21 ZINC000095869968 188500690 /nfs/dbraw/zinc/50/06/90/188500690.db2.gz FZIUBVZPGHRPRF-UHFFFAOYSA-N 1 0 239.298 2.704 40 5 BFBBRO C[N+](C)(C)[C@H](c1ccccc1)C1(O)CCCC1 ZINC000001713498 383928793 /nfs/dbraw/zinc/92/87/93/383928793.db2.gz PWBILUCXMGNMDX-CQSZACIVSA-N 1 0 234.363 2.739 40 5 BFBBRO C[N+](C)(C)[C@@]12CS[C@H]1CCCCC2 ZINC000001873902 383941138 /nfs/dbraw/zinc/94/11/38/383941138.db2.gz BJUOZXBHRNHPCL-QWRGUYRKSA-N 1 0 200.371 2.511 40 5 BFBBRO N#Cn1c2ccccc2c(=[NH2+])c2ccccc21 ZINC000005594065 181178465 /nfs/dbraw/zinc/17/84/65/181178465.db2.gz XDWWYSFVTWDWSW-UHFFFAOYSA-N 1 0 219.247 2.603 40 5 BFBBRO [NH3+]CCCNc1ccc([N+](=O)[O-])c2ccccc12 ZINC000005800547 181383179 /nfs/dbraw/zinc/38/31/79/181383179.db2.gz IONZQRWHUSCAAZ-UHFFFAOYSA-N 1 0 245.282 2.509 40 5 BFBBRO O=C(c1ccccc1)[N+]12CCC(F)(CC1)CC2 ZINC000068604060 384002087 /nfs/dbraw/zinc/00/20/87/384002087.db2.gz XJFBYOIIQQCDNR-UHFFFAOYSA-N 1 0 234.294 2.549 40 5 BFBBRO C[N+](C)(C)C[C@@H]1CCCc2ccccc2C1=O ZINC000006482970 384156645 /nfs/dbraw/zinc/15/66/45/384156645.db2.gz PRDRPTLZIYOOFW-ZDUSSCGKSA-N 1 0 232.347 2.528 40 5 BFBBRO