smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1oc2ccccc2n1[C@@H]1CCC[N@@H+](Cc2c(O)ccc3ccccc32)C1 ZINC000012119232 570720153 /nfs/dbraw/zinc/72/01/53/570720153.db2.gz XFNUXGBFRQBJOB-QGZVFWFLSA-N 1 0 374.440 4.290 40 10 FICBRO Cc1ccc(C[N@H+](CCCn2ccnc2)Cc2cc(C)ccc2O)s1 ZINC000043277888 205102997 /nfs/dbraw/zinc/10/29/97/205102997.db2.gz YLNSCWWBPKOFBC-UHFFFAOYSA-N 1 0 355.507 4.360 40 10 FICBRO CCOCc1cc(C[NH2+][C@@H]2CCC[C@H]2Cc2cc(C)no2)ccc1OC ZINC000012366539 570739196 /nfs/dbraw/zinc/73/91/96/570739196.db2.gz WOPCHBKZTBFLPS-FXAWDEMLSA-N 1 0 358.482 4.029 40 10 FICBRO COc1cccc(C=c2sc3[s+]cc(-c4ccccc4)n3c2=O)c1O ZINC000001636004 204014611 /nfs/dbraw/zinc/01/46/11/204014611.db2.gz OXPGRKNSXKKKRK-UHFFFAOYSA-O 1 0 368.459 4.204 40 10 FICBRO Cc1cc(C)n(C2CC[NH+](Cc3ccc(N4CCCC4)c(F)c3)CC2)n1 ZINC000019659129 570897399 /nfs/dbraw/zinc/89/73/99/570897399.db2.gz NQHFSIGETOZHOI-UHFFFAOYSA-N 1 0 356.489 4.076 40 10 FICBRO CN(C)c1ccc(C[N@@H+](Cc2ccccc2)C[C@H](O)c2ccccc2)cc1 ZINC000001595088 204013936 /nfs/dbraw/zinc/01/39/36/204013936.db2.gz JATZKLSPYVTBSI-DEOSSOPVSA-N 1 0 360.501 4.488 40 10 FICBRO O=c1oc2ccccc2n1[C@H]1CCC[N@@H+](Cc2c(O)ccc3ccccc32)C1 ZINC000012119235 570720057 /nfs/dbraw/zinc/72/00/57/570720057.db2.gz XFNUXGBFRQBJOB-KRWDZBQOSA-N 1 0 374.440 4.290 40 10 FICBRO C[C@@]12CC[C@H]3c4cc(C[NH+]5CCCC5)c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000006491340 204251096 /nfs/dbraw/zinc/25/10/96/204251096.db2.gz XRXYRDBGMAXGSO-MCMMJTLISA-N 1 0 355.522 4.205 40 10 FICBRO CCOc1ccc(-c2cn3c([n+]2Cc2ccccc2)SCCC3)cc1 ZINC000003893055 204113359 /nfs/dbraw/zinc/11/33/59/204113359.db2.gz MXQFMGZSSPKBMT-UHFFFAOYSA-N 1 0 351.495 4.385 40 10 FICBRO Cn1c2ccccc2[n+]2c1SCC(c1ccc(-c3ccccc3)cc1)=N2 ZINC000004953279 206185535 /nfs/dbraw/zinc/18/55/35/206185535.db2.gz QBOSVRUWNQNHSP-UHFFFAOYSA-N 1 0 356.474 4.491 40 10 FICBRO CCN1c2ccccc2SC1=Cc1sc2ccccc2[n+]1CCO ZINC000000904972 209382018 /nfs/dbraw/zinc/38/20/18/209382018.db2.gz VLWRNSKIOSTQFD-UHFFFAOYSA-N 1 0 355.508 4.112 40 10 FICBRO CC[NH+](CC)CCCCCCNc1cc(OC)c(OC)cc1N(C)C ZINC000004366589 207017060 /nfs/dbraw/zinc/01/70/60/207017060.db2.gz QQLCFFVJPTXQOR-UHFFFAOYSA-N 1 0 351.535 4.084 40 10 FICBRO Cc1cc(C)n(CCC[N@@H+](C)Cc2cc(C)c(N3CCCC3)cc2C)n1 ZINC000019719796 570900904 /nfs/dbraw/zinc/90/09/04/570900904.db2.gz JWRSXARRNNZMCW-UHFFFAOYSA-N 1 0 354.542 4.239 40 10 FICBRO CN(C)c1ccc(C[N@@H+](Cc2ccccc2)C[C@@H](O)c2ccccc2)cc1 ZINC000005849229 207119343 /nfs/dbraw/zinc/11/93/43/207119343.db2.gz JATZKLSPYVTBSI-XMMPIXPASA-N 1 0 360.501 4.488 40 10 FICBRO CCOc1ccc2[nH+]c3cc(/N=N/c4ccc(N)nc4N)ccc3c(N)c2c1 ZINC000003954600 560191818 /nfs/dbraw/zinc/19/18/18/560191818.db2.gz QNWGRUNKGVWOTA-CYYJNZCTSA-N 1 0 373.420 4.344 40 10 in-vitro FICBRO Cc1nc2ccccc2c(=O)n1N[N+](=Nc1ccccc1)c1ccccc1 ZINC000408822315 570690039 /nfs/dbraw/zinc/69/00/39/570690039.db2.gz KYXKNXRSBWPTIX-UHFFFAOYSA-N 1 0 356.409 4.292 40 10 FICBRO Cc1cc(C)n(CCC[N@@H+](C)Cc2ccc(N3CCCC3)c(C)c2C)n1 ZINC000019719794 570900894 /nfs/dbraw/zinc/90/08/94/570900894.db2.gz DEZIZKPIDUVIOJ-UHFFFAOYSA-N 1 0 354.542 4.239 40 10 FICBRO COc1ccc(C[NH2+]C2(c3ccccc3)CC2)cc1Cn1nc(C)cc1C ZINC000012361867 207365510 /nfs/dbraw/zinc/36/55/10/207365510.db2.gz RDIRRPLTVQRZDP-UHFFFAOYSA-N 1 0 361.489 4.336 40 10 FICBRO CCN1c2ccccc2S/C1=C\C=C1\Sc2nc(C)cc(C)[n+]2C1=O ZINC000137086449 571309991 /nfs/dbraw/zinc/30/99/91/571309991.db2.gz OTVPWTPSZWWGGA-IPPJXQLGSA-N 1 0 368.507 4.089 40 10 FICBRO Cc1ccc(-c2nnc([C@H]3CC[N@@H+](Cc4ccc(N(C)C)cc4)C3)o2)cc1 ZINC000049169909 209333607 /nfs/dbraw/zinc/33/36/07/209333607.db2.gz NRLHSXRHYMSELO-IBGZPJMESA-N 1 0 362.477 4.101 40 10 biogenic,in-vitro FICBRO OC1(c2ccc(F)cc2)CC[NH+](Cc2ccc(N3CCCC3)c(F)c2)CC1 ZINC000012240630 207351356 /nfs/dbraw/zinc/35/13/56/207351356.db2.gz IOHSIKXKXUISQU-UHFFFAOYSA-N 1 0 372.459 4.049 40 10 FICBRO Cc1cc(C)c(O)c(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c1 ZINC000012345544 207362908 /nfs/dbraw/zinc/36/29/08/207362908.db2.gz FIAQHORGJQXRAU-RLAPIPATSA-N 1 0 355.453 4.163 40 10 FICBRO Cc1ccc(C[N@@H+](CCCn2ccnc2)Cc2ccc(N(C)C)cc2)s1 ZINC000036740209 208172376 /nfs/dbraw/zinc/17/23/76/208172376.db2.gz MCMRUSQPONKSSQ-UHFFFAOYSA-N 1 0 368.550 4.412 40 10 FICBRO C[n+]1ccccc1/C=C/c1cn(CC(=O)NC2CCCCC2)c2ccccc12 ZINC000004933045 570674642 /nfs/dbraw/zinc/67/46/42/570674642.db2.gz LNQGBAYLBWNSDM-UHFFFAOYSA-O 1 0 374.508 4.085 40 10 FICBRO Cc1cc(C)c(O)c(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)c1 ZINC000012345536 570738854 /nfs/dbraw/zinc/73/88/54/570738854.db2.gz AZIQKLQGCPUERD-VSOVRNOCSA-N 1 0 355.453 4.163 40 10 FICBRO Cc1cc(C)n(C2CC[NH+](Cc3ccc(N4CCCC4)c(C)c3)CC2)n1 ZINC000019658640 211243164 /nfs/dbraw/zinc/24/31/64/211243164.db2.gz IDIHCIXOIBKRMF-UHFFFAOYSA-N 1 0 352.526 4.246 40 10 FICBRO CCN1c2ccccc2S/C1=C\C=C1/Sc2nc(C)cc(C)[n+]2C1=O ZINC000137086387 571309966 /nfs/dbraw/zinc/30/99/66/571309966.db2.gz OTVPWTPSZWWGGA-CQRYCMKKSA-N 1 0 368.507 4.089 40 10 FICBRO Cc1ccc(O)c(CN(Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000036740512 571081487 /nfs/dbraw/zinc/08/14/87/571081487.db2.gz BRGJONURCUUWHV-UHFFFAOYSA-N 1 0 367.537 4.407 40 10 FICBRO CN(CC[NH+](C)C)N=Nc1c(-c2ccc(Cl)cc2)[nH]nc1C(F)(F)F ZINC000004962551 210585074 /nfs/dbraw/zinc/58/50/74/210585074.db2.gz FQAFQCQNVHWCSW-XTQSDGFTSA-N 1 0 374.798 4.241 40 10 FICBRO CCN(CC)c1ccc(CNC(=O)c2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000225034779 571010876 /nfs/dbraw/zinc/01/08/76/571010876.db2.gz RBDVWKFALGGWEO-UHFFFAOYSA-N 1 0 365.521 4.059 40 10 FICBRO CN(C)c1ccc(C[N@H+](CCCn2ccnc2)Cc2ccsc2)cc1 ZINC000036740208 571081301 /nfs/dbraw/zinc/08/13/01/571081301.db2.gz LTBWPVHMJWCRRO-UHFFFAOYSA-N 1 0 354.523 4.103 40 10 FICBRO Cc1c(/C=C/c2cccc[n+]2C)c2ccccc2n1CC(=O)NC1CCCC1 ZINC000004933031 570674674 /nfs/dbraw/zinc/67/46/74/570674674.db2.gz OOVLWJAXDZVPJB-UHFFFAOYSA-O 1 0 374.508 4.003 40 10 FICBRO O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1C[NH+]1CCCCCC1 ZINC000059475377 571091083 /nfs/dbraw/zinc/09/10/83/571091083.db2.gz WWKCGMQLNMAYPD-PTNGSMBKSA-N 1 0 366.939 4.375 40 10 FICBRO COc1ccc2c(c1)C(C)(C)C(/C=C/c1sc(N(C)C)nc1C)=[N+]2C ZINC000255187419 1093774776 /nfs/dbraw/zinc/77/47/76/1093774776.db2.gz DJZCXQLVKWLEKS-UHFFFAOYSA-N 1 0 356.515 4.246 40 10 FICBRO CCOc1ccc2[nH+]c3cc(/N=N\c4ccc(N)nc4N)ccc3c(N)c2c1 ZINC000022913013 570952478 /nfs/dbraw/zinc/95/24/78/570952478.db2.gz QNWGRUNKGVWOTA-RQZHXJHFSA-N 1 0 373.420 4.344 40 10 in-vitro FICBRO C[C@]12CC[C@H]3c4cc(C[NH+]5CCCC5)c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000006500207 570648185 /nfs/dbraw/zinc/64/81/85/570648185.db2.gz XRXYRDBGMAXGSO-WBZBWJJNSA-N 1 0 355.522 4.205 40 10 FICBRO OC1(c2ccccc2F)CC[NH+](Cc2ccc(N3CCCC3)c(F)c2)CC1 ZINC000012240427 570730483 /nfs/dbraw/zinc/73/04/83/570730483.db2.gz NDMKZZNXFOSIQU-UHFFFAOYSA-N 1 0 372.459 4.049 40 10 FICBRO CC[NH+](CC)CCOC(=O)c1ccc(NN=C2C=CC(=O)C(OC)=C2)cc1 ZINC000104345720 222355805 /nfs/dbraw/zinc/35/58/05/222355805.db2.gz YKHUZRMQCBXFIA-DQRAZIAOSA-N 1 0 371.437 4.315 40 10 FICBRO C[NH+](C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c21 ZINC000005812031 570636579 /nfs/dbraw/zinc/63/65/79/570636579.db2.gz WYLQXVOPFMBFJQ-UHFFFAOYSA-N 1 0 352.438 4.440 40 10 FICBRO Cc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c(C)n1-c1cc[nH+]cc1 ZINC000033315639 571084486 /nfs/dbraw/zinc/08/44/86/571084486.db2.gz NGDFOEBLGPLLMQ-STZFKDTASA-N 1 0 356.429 4.295 40 10 FICBRO CN(CC[NH+](C)C)N=Nc1c(-c2ccc(Cl)cc2)[nH]nc1C(F)(F)F ZINC000104119140 222350264 /nfs/dbraw/zinc/35/02/64/222350264.db2.gz FQAFQCQNVHWCSW-LNVKXUELSA-N 1 0 374.798 4.241 40 10 FICBRO CC[NH+](CC)CCOC(=O)c1ccc(NN=C2C=CC(=O)C(OC)=C2)cc1 ZINC000004769360 570606281 /nfs/dbraw/zinc/60/62/81/570606281.db2.gz YKHUZRMQCBXFIA-QURGRASLSA-N 1 0 371.437 4.315 40 10 FICBRO Cc1ccc(O)c(CN(Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000036740561 571081564 /nfs/dbraw/zinc/08/15/64/571081564.db2.gz AYWNXXULPRAYKN-UHFFFAOYSA-N 1 0 367.537 4.407 40 10 FICBRO Cc1ccc(C[N@H+](CCCn2ccnc2)Cc2cc(Cl)ccc2O)o1 ZINC000043277751 571099924 /nfs/dbraw/zinc/09/99/24/571099924.db2.gz ALRCMQJBJIKTJJ-UHFFFAOYSA-N 1 0 359.857 4.236 40 10 FICBRO C[C@]12CC[C@@H]3c4cc(C[NH+]5CCCC5)c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000006500097 570647795 /nfs/dbraw/zinc/64/77/95/570647795.db2.gz XRXYRDBGMAXGSO-XMFZQDBWSA-N 1 0 355.522 4.205 40 10 FICBRO Fc1cc(C[NH2+]C2(c3ccc(Cl)cc3)CCC2)ccc1N1CCOCC1 ZINC000012361809 570738735 /nfs/dbraw/zinc/73/87/35/570738735.db2.gz CDJOCNHKVBVTQH-UHFFFAOYSA-N 1 0 374.887 4.485 40 10 FICBRO Oc1ccc2ccccc2c1CNCC[NH2+]Cc1c(O)ccc2ccccc21 ZINC000020436765 571329464 /nfs/dbraw/zinc/32/94/64/571329464.db2.gz SBYOEXZIUPPXHI-UHFFFAOYSA-N 1 0 372.468 4.284 40 10 FICBRO Cc1cccc2c1nc1c(C)ccc([N+](=O)[O-])c1c2NCCC[NH+](C)C ZINC000005843938 570636983 /nfs/dbraw/zinc/63/69/83/570636983.db2.gz QBJNJPAZWDZISN-UHFFFAOYSA-N 1 0 352.438 4.277 40 10 FICBRO Cc1ccc(O)c(C[N@H+](CCCn2ccnc2)Cc2ccccc2F)c1 ZINC000036740381 571081446 /nfs/dbraw/zinc/08/14/46/571081446.db2.gz RYECEHSTRJOKRF-UHFFFAOYSA-N 1 0 353.441 4.129 40 10 FICBRO C[C@@]12CC[C@@H]3c4cc(C[NH+]5CCCC5)c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000006491312 570647898 /nfs/dbraw/zinc/64/78/98/570647898.db2.gz XRXYRDBGMAXGSO-AYJQOQHFSA-N 1 0 355.522 4.205 40 10 FICBRO