smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(/C=C\C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)c1OC ZINC000254432899 717170676 /nfs/dbraw/zinc/17/06/76/717170676.db2.gz WVJHZWSGUPUPNC-NMEOVUPYSA-N 1 0 374.501 3.669 10 5 FHBERO COc1ccc2c(c1OC)-c1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 ZINC000005377577 204206377 /nfs/dbraw/zinc/20/63/77/204206377.db2.gz VIXJOADGRAEDNE-OAHLLOKOSA-N 1 0 370.469 3.618 10 5 FHBERO Cc1ccccc1[C@@H](C)NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000032041469 568347373 /nfs/dbraw/zinc/34/73/73/568347373.db2.gz NLZJGNRJYNKZDU-CQSZACIVSA-N 1 0 350.378 3.580 10 5 FHBERO COc1ccc([N+](=O)[O-])cc1NC1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000004749441 204162109 /nfs/dbraw/zinc/16/21/09/204162109.db2.gz UEORSABWIKKTGT-OWCLPIDISA-N 1 0 357.454 3.692 10 5 FHBERO O=C(C[n+]1cn(Cc2ccccc2)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000004797413 204164601 /nfs/dbraw/zinc/16/46/01/204164601.db2.gz GIZQALBZYVAMPE-UHFFFAOYSA-N 1 0 372.404 3.768 10 5 FHBERO Cc1cc([C@H]([NH3+])c2ccc(I)cc2)cc([N+](=O)[O-])c1 ZINC000040177395 205061390 /nfs/dbraw/zinc/06/13/90/205061390.db2.gz QLGKIOHNNOSQKG-CQSZACIVSA-N 1 0 368.174 3.556 10 5 FHBERO C[NH+](C)C[C@@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000043342695 205102397 /nfs/dbraw/zinc/10/23/97/205102397.db2.gz VTFOHRDQTWDLQR-MRXNPFEDSA-N 1 0 362.817 3.673 10 5 FHBERO CC[N+](C)(CC)CCOC(=O)[C@H](C1CCCCC1)C1(O)CCCCC1 ZINC000031283422 717119505 /nfs/dbraw/zinc/11/95/05/717119505.db2.gz DPJYATUJXTWLTH-IBGZPJMESA-N 1 0 354.555 3.908 10 5 FHBERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)Cc1ccc(C(N)=O)cc1 ZINC000249706406 717165172 /nfs/dbraw/zinc/16/51/72/717165172.db2.gz OFJQEOSVQWNAIV-XMMPIXPASA-O 1 0 366.441 3.553 10 5 FHBERO COc1ccc2c(c1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000005377575 203881945 /nfs/dbraw/zinc/88/19/45/203881945.db2.gz VIXJOADGRAEDNE-HNNXBMFYSA-N 1 0 370.469 3.618 10 5 FHBERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)Cc1cccc(C(N)=O)c1 ZINC000249703272 717164566 /nfs/dbraw/zinc/16/45/66/717164566.db2.gz JZRYJJBVIKSJEP-DEOSSOPVSA-O 1 0 366.441 3.553 10 5 FHBERO COc1cc2c(cc1OC)[C@@H](CCc1ccc([N+](=O)[O-])cc1)[N@H+](C)CC2 ZINC000001999636 204023193 /nfs/dbraw/zinc/02/31/93/204023193.db2.gz AWDKLHCXDUACLM-GOSISDBHSA-N 1 0 356.422 3.774 10 5 FHBERO C[NH+](C)CCN1C(=O)c2c(Cl)ccc3cc4ccccc4c(c32)C1=O ZINC000027558158 204863561 /nfs/dbraw/zinc/86/35/61/204863561.db2.gz NNUJEKLXNGFWFO-UHFFFAOYSA-N 1 0 352.821 3.804 10 5 FHBERO CC[C@@H](NC(=O)NCC[C@H](C)[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000181921295 568204451 /nfs/dbraw/zinc/20/44/51/568204451.db2.gz KNVSMZJANGDOCN-MAUKXSAKSA-N 1 0 362.474 3.610 10 5 FHBERO COc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000008196702 568275067 /nfs/dbraw/zinc/27/50/67/568275067.db2.gz SLMMGPDPWZRVGE-NSHDSACASA-N 1 0 363.801 3.546 10 5 FHBERO O=[N+]([O-])c1c(Nc2cc[nH+]cc2)ncnc1Oc1cccc2cccnc21 ZINC000040586337 205072892 /nfs/dbraw/zinc/07/28/92/205072892.db2.gz VHIUWDYXRLERPV-UHFFFAOYSA-N 1 0 360.333 3.864 10 5 FHBERO CC[C@H](NC(=O)NCC[C@@H](C)[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000181921233 568204424 /nfs/dbraw/zinc/20/44/24/568204424.db2.gz KNVSMZJANGDOCN-QAPCUYQASA-N 1 0 362.474 3.610 10 5 FHBERO Cc1cc([C@H]([NH3+])c2cccc(I)c2)cc([N+](=O)[O-])c1 ZINC000040177146 208242393 /nfs/dbraw/zinc/24/23/93/208242393.db2.gz NIKWGNLMFQKPOI-CQSZACIVSA-N 1 0 368.174 3.556 10 5 FHBERO Cc1cc(Cl)ccc1OC[C@H](O)C[N+](C)(C)Cc1ccc(F)cc1 ZINC000256029969 717174638 /nfs/dbraw/zinc/17/46/38/717174638.db2.gz GQWRIJUPPDJIBV-GOSISDBHSA-N 1 0 352.857 3.804 10 5 FHBERO COc1ccc(NC(=O)[C@H](C)[NH2+][C@@H](C)c2ccccc2C)c([N+](=O)[O-])c1 ZINC000159415133 568293259 /nfs/dbraw/zinc/29/32/59/568293259.db2.gz GJINBCQYXHQZGX-KBPBESRZSA-N 1 0 357.410 3.590 10 5 FHBERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)Cc1ccc(C(N)=O)cc1 ZINC000249706403 717164922 /nfs/dbraw/zinc/16/49/22/717164922.db2.gz OFJQEOSVQWNAIV-DEOSSOPVSA-O 1 0 366.441 3.553 10 5 FHBERO Cc1cc([C@@H]([NH3+])c2ccc(I)cc2)cc([N+](=O)[O-])c1 ZINC000040177396 208241819 /nfs/dbraw/zinc/24/18/19/208241819.db2.gz QLGKIOHNNOSQKG-AWEZNQCLSA-N 1 0 368.174 3.556 10 5 FHBERO Cc1ccc([N+](=O)[O-])cc1[C@H]([NH3+])c1cccc(I)c1 ZINC000040177397 208242322 /nfs/dbraw/zinc/24/23/22/208242322.db2.gz QXEPWNCUBFOJEV-CQSZACIVSA-N 1 0 368.174 3.556 10 5 FHBERO CC1(C)CC(Nc2ncnc(Oc3ccccc3)c2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000040645243 208260403 /nfs/dbraw/zinc/26/04/03/208260403.db2.gz URVVGQVZQLYOGJ-UHFFFAOYSA-N 1 0 371.441 3.898 10 5 FHBERO COc1cc(CC[NH+](C)C)c2ccc3cc4c(cc3c2c1OC)OCO4 ZINC000014765574 220131702 /nfs/dbraw/zinc/13/17/02/220131702.db2.gz DDCILWXYWBKXKC-UHFFFAOYSA-N 1 0 353.418 3.843 10 5 FHBERO C[N+]1(CCN2CCN(c3ccccc3)c3ccccc3C2=O)CCCCC1 ZINC000033854399 717122540 /nfs/dbraw/zinc/12/25/40/717122540.db2.gz BIWRDRRNOIHGMH-UHFFFAOYSA-N 1 0 364.513 3.911 10 5 FHBERO Cc1cc(Cl)ccc1OC[C@@H](O)C[N+](C)(C)Cc1ccc(F)cc1 ZINC000256029970 717174633 /nfs/dbraw/zinc/17/46/33/717174633.db2.gz GQWRIJUPPDJIBV-SFHVURJKSA-N 1 0 352.857 3.804 10 5 FHBERO CCCC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CCO)c1ccccc1)C2 ZINC000725442380 717188934 /nfs/dbraw/zinc/18/89/34/717188934.db2.gz OYWWJOBZUJGLKF-OZOVBHBASA-N 1 0 360.518 3.636 10 5 FHBERO O=[N+]([O-])c1c(NCc2ccc(Cl)cc2)ncnc1Nc1cc[nH+]cc1 ZINC000040586412 208256342 /nfs/dbraw/zinc/25/63/42/208256342.db2.gz XBEGMMAFIDDUHI-UHFFFAOYSA-N 1 0 356.773 3.789 10 5 FHBERO CC(C)C(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1 ZINC000585669834 717184766 /nfs/dbraw/zinc/18/47/66/717184766.db2.gz MYBWTCSSOFRNHL-UHFFFAOYSA-N 1 0 354.470 3.693 10 5 FHBERO CCCC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CCO)c1ccccc1)C2 ZINC000725442379 717188870 /nfs/dbraw/zinc/18/88/70/717188870.db2.gz OYWWJOBZUJGLKF-MKQKURRLSA-N 1 0 360.518 3.636 10 5 FHBERO COc1ccc(NC(=O)[C@H](C)[NH2+][C@H](C)c2ccccc2C)c([N+](=O)[O-])c1 ZINC000159415007 568290371 /nfs/dbraw/zinc/29/03/71/568290371.db2.gz GJINBCQYXHQZGX-KGLIPLIRSA-N 1 0 357.410 3.590 10 5 FHBERO Cc1ccccc1[C@H](C)NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000032041471 568347387 /nfs/dbraw/zinc/34/73/87/568347387.db2.gz NLZJGNRJYNKZDU-AWEZNQCLSA-N 1 0 350.378 3.580 10 5 FHBERO O=[N+]([O-])[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000165120204 568082247 /nfs/dbraw/zinc/08/22/47/568082247.db2.gz IILNFOQIYDOAQA-DLBZAZTESA-N 1 0 361.239 3.694 10 5 FHBERO COc1ccc(NC(=O)[C@@H](C)[NH2+][C@H](C)c2ccccc2C)c([N+](=O)[O-])c1 ZINC000159415279 568273018 /nfs/dbraw/zinc/27/30/18/568273018.db2.gz GJINBCQYXHQZGX-ZIAGYGMSSA-N 1 0 357.410 3.590 10 5 FHBERO COc1ccc(NC(=O)[C@@H](C)[NH2+][C@@H](C)c2ccccc2C)c([N+](=O)[O-])c1 ZINC000159415429 568273146 /nfs/dbraw/zinc/27/31/46/568273146.db2.gz GJINBCQYXHQZGX-UONOGXRCSA-N 1 0 357.410 3.590 10 5 FHBERO C[N@@H+]1CCC[C@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12 ZINC000026471377 571308438 /nfs/dbraw/zinc/30/84/38/571308438.db2.gz YPFIYPNOWVPAPR-HNNXBMFYSA-N 1 0 351.410 3.851 10 5 FHBERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)Cc1cccc(C(N)=O)c1 ZINC000249703274 717164764 /nfs/dbraw/zinc/16/47/64/717164764.db2.gz JZRYJJBVIKSJEP-XMMPIXPASA-O 1 0 366.441 3.553 10 5 FHBERO CCCC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CCO)c1ccccc1)C2 ZINC000725442381 717188711 /nfs/dbraw/zinc/18/87/11/717188711.db2.gz OYWWJOBZUJGLKF-RRPPUSTOSA-N 1 0 360.518 3.636 10 5 FHBERO COc1cccc(/C=C\C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@H]23)c1OC ZINC000254432897 717170693 /nfs/dbraw/zinc/17/06/93/717170693.db2.gz WVJHZWSGUPUPNC-KURIBDFOSA-N 1 0 374.501 3.669 10 5 FHBERO CCCC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CCO)c1ccccc1)C2 ZINC000725442378 717188573 /nfs/dbraw/zinc/18/85/73/717188573.db2.gz OYWWJOBZUJGLKF-DXGJXXFVSA-N 1 0 360.518 3.636 10 5 FHBERO CC1(C)CC(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000040629978 211752124 /nfs/dbraw/zinc/75/21/24/211752124.db2.gz SIYCSHPBMIZHJF-UHFFFAOYSA-N 1 0 370.457 3.850 10 5 FHBERO O=[N+]([O-])c1c(Nc2cc[nH+]cc2)ncnc1NC12CC3CC(CC(C3)C1)C2 ZINC000040586348 211749304 /nfs/dbraw/zinc/74/93/04/211749304.db2.gz CLPXYGPNZDPFTF-UHFFFAOYSA-N 1 0 366.425 3.904 10 5 FHBERO C[N@H+]1[C@@H]2CC[C@H]1CC(CNc1ccc(Br)cc1[N+](=O)[O-])C2 ZINC000038019315 211352673 /nfs/dbraw/zinc/35/26/73/211352673.db2.gz QDRCUZXEDPCHHZ-VGPLMAKISA-N 1 0 354.248 3.642 10 5 FHBERO COc1ccc([N+](=O)[O-])cc1NC1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000004749440 571229944 /nfs/dbraw/zinc/22/99/44/571229944.db2.gz UEORSABWIKKTGT-PMPSAXMXSA-N 1 0 357.454 3.692 10 5 FHBERO O=[N+]([O-])[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000165119843 570802364 /nfs/dbraw/zinc/80/23/64/570802364.db2.gz IILNFOQIYDOAQA-IAGOWNOFSA-N 1 0 361.239 3.694 10 5 FHBERO O=[N+]([O-])[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000165119573 570802301 /nfs/dbraw/zinc/80/23/01/570802301.db2.gz IILNFOQIYDOAQA-SJORKVTESA-N 1 0 361.239 3.694 10 5 FHBERO CC[C@H](NC(=O)NCC[C@H](C)[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000181921277 568204418 /nfs/dbraw/zinc/20/44/18/568204418.db2.gz KNVSMZJANGDOCN-YJBOKZPZSA-N 1 0 362.474 3.610 10 5 FHBERO O=[N+]([O-])[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000299805311 534878624 /nfs/dbraw/zinc/87/86/24/534878624.db2.gz IILNFOQIYDOAQA-IRXDYDNUSA-N 1 0 361.239 3.694 10 5 FHBERO CC[N+](C)(CC)C1CC(C)(C)N(OI)C(C)(C)C1 ZINC000207213742 717160688 /nfs/dbraw/zinc/16/06/88/717160688.db2.gz PXEWQADPOVZDJL-UHFFFAOYSA-N 1 0 369.311 3.776 10 5 FHBERO CC[C@@H](NC(=O)NCC[C@@H](C)[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000181921253 568204450 /nfs/dbraw/zinc/20/44/50/568204450.db2.gz KNVSMZJANGDOCN-CRAIPNDOSA-N 1 0 362.474 3.610 10 5 FHBERO