smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(F)c(F)c1O)c1nn(-c2ccccc2)cc1[O-] ZINC001642233879 1101200948 /nfs/dbraw/zinc/20/09/48/1101200948.db2.gz WSMZAHMIPOJYDA-UHFFFAOYSA-N -1 2 331.278 2.814 10 0 EFAELM O=C([O-])CNC(=O)c1ncc2c(Oc3ccccc3)cccc2c1O ZINC000034776206 201389031 /nfs/dbraw/zinc/38/90/31/201389031.db2.gz OMNXRJYJVARFEF-UHFFFAOYSA-N -1 2 338.319 2.547 10 0 EFAELM COc1cc(C)c(NS(=O)(=O)c2ccc(C)s2)c(C(=O)[O-])c1 ZINC000547940426 318054185 /nfs/dbraw/zinc/05/41/85/318054185.db2.gz LTDCJHUBVRWSAR-UHFFFAOYSA-N -1 2 341.410 2.873 10 0 EFAELM Cc1c(Br)ccc(O)c1NC(=O)C[NH+]1CC(C)(C)C1 ZINC000577076947 320075913 /nfs/dbraw/zinc/07/59/13/320075913.db2.gz WUXFNJPDBWGIDA-UHFFFAOYSA-N -1 2 327.222 2.743 10 0 EFAELM Cc1nc(Cl)sc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1 ZINC000048550852 472887873 /nfs/dbraw/zinc/88/78/73/472887873.db2.gz OTUIJPAYEPGGHP-UHFFFAOYSA-N -1 2 332.790 2.604 10 0 EFAELM C[C@H](C1CC1)n1[nH]ccc1=NC(=O)C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000252474584 474662832 /nfs/dbraw/zinc/66/28/32/474662832.db2.gz HUUAHFMRZUWGDV-QAPCUYQASA-N -1 2 338.455 2.704 10 0 EFAELM Cc1cc(=O)[nH]c([C@H](C)[N@@H+]2CCC[C@H](c3[nH+]cc4n3CCCC4)C2)n1 ZINC000337435682 475016589 /nfs/dbraw/zinc/01/65/89/475016589.db2.gz IOHJHZVUWPSNMY-GJZGRUSLSA-N -1 2 341.459 2.964 10 0 EFAELM O=C([O-])c1cccc(NS(=O)(=O)c2cccnc2C(F)(F)F)c1 ZINC000352437021 475295326 /nfs/dbraw/zinc/29/53/26/475295326.db2.gz LEQLRAFZLPRDJT-UHFFFAOYSA-N -1 2 346.286 2.599 10 0 EFAELM CCOc1cc(C[N@H+]2CCSC[C@@H]2CCO)cc(Cl)c1O ZINC000459342529 477854482 /nfs/dbraw/zinc/85/44/82/477854482.db2.gz FXESHTZVOURMSF-LBPRGKRZSA-N -1 2 331.865 2.744 10 0 EFAELM CCOC(=O)C[N@@H+](Cc1cc(=O)[nH]c(-c2ccccc2)n1)C1CCC1 ZINC000459407952 477892714 /nfs/dbraw/zinc/89/27/14/477892714.db2.gz WJKHBRJQYHXCSW-UHFFFAOYSA-N -1 2 341.411 2.767 10 0 EFAELM CCOc1cc(C[N@@H+]2C[C@H](O)C3(CC3)C2)cc(Br)c1O ZINC000459508400 477943619 /nfs/dbraw/zinc/94/36/19/477943619.db2.gz WONZLTDEFLMZKV-ZDUSSCGKSA-N -1 2 342.233 2.510 10 0 EFAELM CCn1nc(NS(=O)(=O)c2cccc(Cl)c2[O-])cc1C1CC1 ZINC000579555242 478321827 /nfs/dbraw/zinc/32/18/27/478321827.db2.gz CATXFELRMAWSRU-UHFFFAOYSA-N -1 2 341.820 2.940 10 0 EFAELM CCn1nc([N-]S(=O)(=O)c2cccc(Cl)c2O)cc1C1CC1 ZINC000579555242 478321834 /nfs/dbraw/zinc/32/18/34/478321834.db2.gz CATXFELRMAWSRU-UHFFFAOYSA-N -1 2 341.820 2.940 10 0 EFAELM C[C@@H](c1nnc(-c2ccccc2)o1)[N@H+]1CCC[C@@H](c2n[nH]c(=O)o2)C1 ZINC000575133123 479409095 /nfs/dbraw/zinc/40/90/95/479409095.db2.gz PPCVIHRDCDAIIS-WCQYABFASA-N -1 2 341.371 2.766 10 0 EFAELM CCc1nc(C)c(NS(=O)(=O)c2ccc(C(=O)[O-])c(C)c2)s1 ZINC000350900392 536122027 /nfs/dbraw/zinc/12/20/27/536122027.db2.gz XWGXDHKGRNOVTO-UHFFFAOYSA-N -1 2 340.426 2.821 10 0 EFAELM CCn1nccc1S(=O)(=O)Nc1cc2ccccc2c(C(=O)[O-])c1 ZINC000769862671 577389393 /nfs/dbraw/zinc/38/93/93/577389393.db2.gz OGNUSVOPIWBMQM-UHFFFAOYSA-N -1 2 345.380 2.555 10 0 EFAELM O=C(Nc1cccc(Cl)c1[O-])c1nc[nH]c(=O)c1Br ZINC001295828075 1322788812 /nfs/dbraw/zinc/78/88/12/1322788812.db2.gz LWDVHAGLDBFOGP-UHFFFAOYSA-N -1 2 344.552 2.556 10 0 EFAELM C[C@@H]1C[N@@H+](Cc2ccccc2NC(=O)c2ccc(O)cn2)C[C@H](C)O1 ZINC001361659055 1336252641 /nfs/dbraw/zinc/25/26/41/1336252641.db2.gz DBSHSFUESHTHOS-OKILXGFUSA-N -1 2 341.411 2.649 10 0 EFAELM COc1cnc([C@@H]2CCC[N@@H+]2C[C@H](O)c2ccc(F)cc2C)[nH]c1=O ZINC001363854864 1337082561 /nfs/dbraw/zinc/08/25/61/1337082561.db2.gz KSDFNQITEOQUID-GJZGRUSLSA-N -1 2 347.390 2.509 10 0 EFAELM O=C([O-])CCNc1c(C(=O)[O-])c[nH+]c2c1cccc2C(F)(F)F ZINC000004226214 210146517 /nfs/dbraw/zinc/14/65/17/210146517.db2.gz IPPUBWSULFICJK-UHFFFAOYSA-N -1 2 328.246 2.838 10 0 EFAELM CCc1cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)ccc1C ZINC000477340476 313241715 /nfs/dbraw/zinc/24/17/15/313241715.db2.gz UDZTVXWCKGTJPZ-UHFFFAOYSA-N -1 2 335.381 2.762 10 0 EFAELM COc1cc(C)c(NS(=O)(=O)c2sccc2C)c(C(=O)[O-])c1 ZINC000547911737 318052409 /nfs/dbraw/zinc/05/24/09/318052409.db2.gz SXZGPSRCLOYGMZ-UHFFFAOYSA-N -1 2 341.410 2.873 10 0 EFAELM Cc1cc(C(=O)[O-])c(NS(=O)(=O)c2cc(F)ccc2F)cc1F ZINC000574133418 319832197 /nfs/dbraw/zinc/83/21/97/319832197.db2.gz VHZDZBCKTAGYIO-UHFFFAOYSA-N -1 2 345.298 2.911 10 0 EFAELM C[S@](=O)C=C(O)c1cc(OCc2ccccc2)cc(C(=O)[O-])c1 ZINC000146194220 473297648 /nfs/dbraw/zinc/29/76/48/473297648.db2.gz QAHIXCBEZFBLJZ-HSZRJFAPSA-N -1 2 332.377 2.525 10 0 EFAELM CCc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2OC)s1 ZINC000096697663 472393945 /nfs/dbraw/zinc/39/39/45/472393945.db2.gz OAZZEBMLHSJHBJ-UHFFFAOYSA-N -1 2 341.410 2.818 10 0 EFAELM Cc1ccc(O)c(C[NH+]2CCN(C(=O)c3ccc(C)c(F)c3)CC2)n1 ZINC000128824963 472500507 /nfs/dbraw/zinc/50/05/07/472500507.db2.gz IIJVOUJVPGERLH-UHFFFAOYSA-N -1 2 343.402 2.501 10 0 EFAELM O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=C([O-])c1ccccc1 ZINC000100404982 472527325 /nfs/dbraw/zinc/52/73/25/472527325.db2.gz YXUYERRLAGMPFX-BUHFOSPRSA-N -1 2 342.738 2.892 10 0 EFAELM C[C@@H](C1CC1)n1[nH]ccc1=NC(=O)C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000252474583 474662394 /nfs/dbraw/zinc/66/23/94/474662394.db2.gz HUUAHFMRZUWGDV-MAUKXSAKSA-N -1 2 338.455 2.704 10 0 EFAELM Cc1cc(=O)[nH]c([C@@H](C)[N@@H+]2CCC[C@H](c3[nH+]cc4n3CCCC4)C2)n1 ZINC000337435678 475015688 /nfs/dbraw/zinc/01/56/88/475015688.db2.gz IOHJHZVUWPSNMY-CABCVRRESA-N -1 2 341.459 2.964 10 0 EFAELM O=C(N=c1nc(-c2ccsc2)[nH]s1)c1cc(F)c([O-])c(F)c1 ZINC000371996020 477593018 /nfs/dbraw/zinc/59/30/18/477593018.db2.gz ZXPNYMAMGQHGCR-UHFFFAOYSA-N -1 2 339.348 2.925 10 0 EFAELM C[C@H](Cc1c[nH]c[nH+]1)C(=O)Nc1ccc(OC(F)(F)F)cc1O ZINC000515668596 477852465 /nfs/dbraw/zinc/85/24/65/477852465.db2.gz JVJNYPZHJIKRRV-MRVPVSSYSA-N -1 2 329.278 2.831 10 0 EFAELM CC1(c2nc(=NC(=O)c3ncc4ccccc4c3[O-])s[nH]2)CC1 ZINC000529702257 479254498 /nfs/dbraw/zinc/25/44/98/479254498.db2.gz YBNQDGZRIHUDMT-UHFFFAOYSA-N -1 2 326.381 2.518 10 0 EFAELM CCOc1cc(C[NH2+]Cc2cocn2)cc(Br)c1O ZINC000656501000 546822092 /nfs/dbraw/zinc/82/20/92/546822092.db2.gz ALORTNADPDMYHK-UHFFFAOYSA-N -1 2 327.178 2.831 10 0 EFAELM O=c1[nH]c(C[N@H+]2CCC[C@H]2/C=C\c2ccccc2)nc2c1COCC2 ZINC000878392430 1291659695 /nfs/dbraw/zinc/65/96/95/1291659695.db2.gz OQMAKCQHOBPGJB-QWGSZXSUSA-N -1 2 337.423 2.933 10 0 EFAELM COc1cc(Cl)ccc1[C@@H](C)[NH2+]Cc1nc2c(c(=O)[nH]1)COCC2 ZINC000866628984 1303719343 /nfs/dbraw/zinc/71/93/43/1303719343.db2.gz ATENHHGXZGHYGB-SNVBAGLBSA-N -1 2 349.818 2.768 10 0 EFAELM O=C([O-])CC[C@H]1C[C@@H](C(=O)Nc2cc(Cl)c(O)c(Cl)c2)CO1 ZINC000901604892 1310740702 /nfs/dbraw/zinc/74/07/02/1310740702.db2.gz BNFYNIQNWBVPCS-APPZFPTMSA-N -1 2 348.182 2.907 10 0 EFAELM Clc1cc(C[N@H+]2CC[C@H](c3nn[nH]n3)C2)ccc1Br ZINC001460689153 1396242542 /nfs/dbraw/zinc/24/25/42/1396242542.db2.gz UBUIHFRRZMQNON-VIFPVBQESA-N -1 2 342.628 2.605 10 0 EFAELM Cc1nc([C@@H](c2ccccc2)[NH+]2CCOCC2)c2c(c1O)COC2 ZINC000039343989 213234676 /nfs/dbraw/zinc/23/46/76/213234676.db2.gz TUJGYSXBRPOLHD-GOSISDBHSA-N -1 2 326.396 2.547 10 0 EFAELM Cc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1cn2c(n1)CCC[C@H]2C ZINC000416410726 301155450 /nfs/dbraw/zinc/15/54/50/301155450.db2.gz XYOZATBPSGRTEB-LLVKDONJSA-N -1 2 349.412 2.588 10 0 EFAELM C[C@H]1C[C@@H](N(C)C(=O)c2cccc(Br)c2O)CC[N@@H+]1C ZINC000525245409 316201177 /nfs/dbraw/zinc/20/11/77/316201177.db2.gz BZVLMNHWXVOXIU-QWRGUYRKSA-N -1 2 341.249 2.709 10 0 EFAELM Cc1cc(S(=O)(=O)N[C@@H]2C[C@H](C)n3cc[nH+]c32)c(Cl)cc1F ZINC000576821800 320051808 /nfs/dbraw/zinc/05/18/08/320051808.db2.gz TWDNITHEYJGDEZ-JOYOIKCWSA-N -1 2 343.811 2.968 10 0 EFAELM CCc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2O)s1 ZINC000049044504 472927238 /nfs/dbraw/zinc/92/72/38/472927238.db2.gz ZJHHPILJSNWEMQ-UHFFFAOYSA-N -1 2 327.383 2.515 10 0 EFAELM CC(C)C[C@@H](C[NH+]1CCO[C@H](C[N@H+](C)CC(=O)[O-])C1)c1ccccc1 ZINC000263507516 473762735 /nfs/dbraw/zinc/76/27/35/473762735.db2.gz MLGXTLDMYBPCSI-RBUKOAKNSA-N -1 2 348.487 2.534 10 0 EFAELM CCCc1nc(=NC(=O)c2ccc(Br)cc2O)s[n-]1 ZINC000436545091 477510957 /nfs/dbraw/zinc/51/09/57/477510957.db2.gz QTHPPGGKTUTUJR-UHFFFAOYSA-N -1 2 342.218 2.633 10 0 EFAELM O=C(NCc1ncccc1O)[C@@H]1CCC[N@@H+]1Cc1ccc(Cl)cc1 ZINC000529221646 479092133 /nfs/dbraw/zinc/09/21/33/479092133.db2.gz JQDMBMIMRMPISP-INIZCTEOSA-N -1 2 345.830 2.721 10 0 EFAELM CC(C)(C)OC(=O)C[N@@H+](Cc1cc(=O)[nH]c(C2CC2)n1)CC1CC1 ZINC000593071162 479156077 /nfs/dbraw/zinc/15/60/77/479156077.db2.gz MJXFXFYNRGHJCT-UHFFFAOYSA-N -1 2 333.432 2.613 10 0 EFAELM O=c1[nH]c(C[N@H+]2CCC[C@H]2/C=C/c2ccccc2)nc2c1COCC2 ZINC000878392428 1291659824 /nfs/dbraw/zinc/65/98/24/1291659824.db2.gz OQMAKCQHOBPGJB-FDMDGMSGSA-N -1 2 337.423 2.933 10 0 EFAELM CCC[C@H]([NH2+]Cc1nc2c(c(=O)[nH]1)COCC2)c1cc(C)ccn1 ZINC000866629507 1303719572 /nfs/dbraw/zinc/71/95/72/1303719572.db2.gz HRUYGELKCZBFPX-HNNXBMFYSA-N -1 2 328.416 2.589 10 0 EFAELM C[C@@H]([NH2+]Cc1nc2c(c(=O)[nH]1)COCC2)c1ccc(F)c(Cl)c1 ZINC000866629064 1303719700 /nfs/dbraw/zinc/71/97/00/1303719700.db2.gz VJFQGCKWUUTFKM-SECBINFHSA-N -1 2 337.782 2.898 10 0 EFAELM C[C@@H]([NH2+]Cc1nc2c(c(=O)[nH]1)COCC2)c1csc(Cl)c1 ZINC000866630081 1303721396 /nfs/dbraw/zinc/72/13/96/1303721396.db2.gz VZDOKXOBQPFSQR-MRVPVSSYSA-N -1 2 325.821 2.821 10 0 EFAELM Cc1ccc([C@@H]([NH2+]Cc2nc3c(c(=O)[nH]2)COCC3)C2CCC2)o1 ZINC000866630069 1303721522 /nfs/dbraw/zinc/72/15/22/1303721522.db2.gz VPPFNJMAHSBOQL-KRWDZBQOSA-N -1 2 329.400 2.787 10 0 EFAELM O=C([O-])CC[C@@H]1C[C@H](C(=O)Nc2cc(Cl)c(O)c(Cl)c2)CO1 ZINC000901604894 1310741390 /nfs/dbraw/zinc/74/13/90/1310741390.db2.gz BNFYNIQNWBVPCS-IONNQARKSA-N -1 2 348.182 2.907 10 0 EFAELM Cc1occc1CN(C)c1nnc(-c2n[nH]c(Cl)n2)n1CC1CC1 ZINC001347788956 1332773554 /nfs/dbraw/zinc/77/35/54/1332773554.db2.gz SYGQOJKSFZQQII-UHFFFAOYSA-N -1 2 347.810 2.664 10 0 EFAELM COc1cnc([C@@H]2CCC[N@@H+]2C[C@@H](O)c2ccc(F)cc2C)[nH]c1=O ZINC001363854866 1337082774 /nfs/dbraw/zinc/08/27/74/1337082774.db2.gz KSDFNQITEOQUID-LSDHHAIUSA-N -1 2 347.390 2.509 10 0 EFAELM CCc1ccc(NS(=O)(=O)c2cccnc2Cl)c(C(=O)[O-])c1 ZINC000319619784 721126877 /nfs/dbraw/zinc/12/68/77/721126877.db2.gz MURSDXUPOUPHBO-UHFFFAOYSA-N -1 2 340.788 2.796 10 0 EFAELM Cc1ccccc1-c1nn2c(nc(C[NH+]3CCC(C)CC3)cc2=O)[nH]1 ZINC000101747905 219161199 /nfs/dbraw/zinc/16/11/99/219161199.db2.gz PPCZUINPYLDSNE-UHFFFAOYSA-N -1 2 337.427 2.625 10 0 EFAELM Cc1cnc(C(=O)N2C[C@@H](C)[N@H+](Cc3ccccc3)C[C@H]2C)c(O)c1 ZINC000427555741 247363863 /nfs/dbraw/zinc/36/38/63/247363863.db2.gz XFHYDAOVUPBPLQ-HZPDHXFCSA-N -1 2 339.439 2.831 10 0 EFAELM Cc1cc(C(=O)[O-])c(NS(=O)(=O)c2ccc(F)cc2F)cc1F ZINC000548267507 318087522 /nfs/dbraw/zinc/08/75/22/318087522.db2.gz JYXMVYVSIDOFGR-UHFFFAOYSA-N -1 2 345.298 2.911 10 0 EFAELM CCCCS(=O)(=O)N[C@@H](c1ccc(C(=O)[O-])cc1)C(F)(F)F ZINC000564655623 318878468 /nfs/dbraw/zinc/87/84/68/318878468.db2.gz RNJGFCJSXZAYDO-NSHDSACASA-N -1 2 339.335 2.708 10 0 EFAELM CCc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(O)c2)s1 ZINC000049044417 472927284 /nfs/dbraw/zinc/92/72/84/472927284.db2.gz XTAGMZFODKQBGB-UHFFFAOYSA-N -1 2 327.383 2.515 10 0 EFAELM Cc1cccc2c(=O)c(C(=O)N3CC[C@H](Oc4cccnc4)C3)c[nH]c12 ZINC000164939069 473502757 /nfs/dbraw/zinc/50/27/57/473502757.db2.gz SDBKEAFOFBCJCJ-HNNXBMFYSA-N -1 2 349.390 2.937 10 0 EFAELM Cc1cccc2c(=O)c(C(=O)N3CC[C@@H](Oc4cccnc4)C3)c[nH]c12 ZINC000164939183 473502880 /nfs/dbraw/zinc/50/28/80/473502880.db2.gz SDBKEAFOFBCJCJ-OAHLLOKOSA-N -1 2 349.390 2.937 10 0 EFAELM Cc1cc(=O)[nH]c([C@H](C)[N@@H+]2CC[C@H](CNc3cccc(C)[nH+]3)C2)n1 ZINC000192598733 473695884 /nfs/dbraw/zinc/69/58/84/473695884.db2.gz DLEZGRCBLBJYFT-LSDHHAIUSA-N -1 2 327.432 2.689 10 0 EFAELM CC(C)C[C@H](C[NH+]1CCO[C@H](C[N@H+](C)CC(=O)[O-])C1)c1ccccc1 ZINC000263507520 473762085 /nfs/dbraw/zinc/76/20/85/473762085.db2.gz MLGXTLDMYBPCSI-RTBURBONSA-N -1 2 348.487 2.534 10 0 EFAELM C[N@H+](CCCO)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000281834945 473853005 /nfs/dbraw/zinc/85/30/05/473853005.db2.gz MNJJDKADIRCVLV-UHFFFAOYSA-N -1 2 329.425 2.878 10 0 EFAELM CCOc1cc(C[N@H+]2CC[C@](O)(C(F)(F)F)C2)cc(Cl)c1O ZINC000297649401 475842602 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