smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[N@H+](C)Cc1cnc2n1CCN(c1ccc(NC(=O)CCl)cn1)[C@H]2C ZINC001164858848 721016137 /nfs/dbraw/zinc/01/61/37/721016137.db2.gz HZMQTMCXHNXKIS-AWEZNQCLSA-N 1 0 390.919 2.877 20 50 GFGDRO CC[N@H+](Cc1ccc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)cc1)C(C)C ZINC000825435074 607716814 /nfs/dbraw/zinc/71/68/14/607716814.db2.gz LGOQNYXTPAIJHX-UHFFFAOYSA-N 1 0 379.468 2.854 20 50 GFGDRO CC[NH+](CC)Cc1ccc(C(=O)NN=C(C)c2ccc(-c3nn[nH]n3)c(F)c2)o1 ZINC000825417290 609159568 /nfs/dbraw/zinc/15/95/68/609159568.db2.gz PLSZTEGOXKOBCJ-UHFFFAOYSA-N 1 0 399.430 2.595 20 50 GFGDRO O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000826446915 607349846 /nfs/dbraw/zinc/34/98/46/607349846.db2.gz DVQXXXQEPKIUIB-UHFFFAOYSA-N 1 0 377.452 2.610 20 50 GFGDRO O=C(NNc1cc[nH+]cc1)c1ccccc1Sc1ccccc1-c1nn[nH]n1 ZINC000826449652 609263133 /nfs/dbraw/zinc/26/31/33/609263133.db2.gz CWTSGMQJOKVGJT-UHFFFAOYSA-N 1 0 389.444 2.592 20 50 GFGDRO Cc1cc(-c2nn[nH]n2)ccc1Oc1ccc(C(=O)NNc2cc[nH+]cc2)cc1 ZINC000826254805 609172438 /nfs/dbraw/zinc/17/24/38/609172438.db2.gz AYRCBBIPYGDTMN-UHFFFAOYSA-N 1 0 387.403 2.541 20 50 GFGDRO C[N+](C)(C)CC(=O)NN=C(Cc1ccccc1Br)c1ccoc1 ZINC000814694467 717191101 /nfs/dbraw/zinc/19/11/01/717191101.db2.gz LUZASLHKCLDNPC-UHFFFAOYSA-O 1 0 379.278 2.811 20 50 GFGDRO CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCC1=NNC(=O)C[N+](C)(C)C ZINC000811630159 717191119 /nfs/dbraw/zinc/19/11/19/717191119.db2.gz VNNUCXQJHKELRW-DOTOQJQBSA-O 1 0 381.541 2.755 20 50 GFGDRO CC(C)(C)OC(=O)N1CCC(=NNC(=O)C[N+](C)(C)C)[C@@H](C2CCCC2)C1 ZINC000792886880 717188846 /nfs/dbraw/zinc/18/88/46/717188846.db2.gz WOOKJJCHFPMRFX-MRXNPFEDSA-O 1 0 381.541 2.612 20 50 GFGDRO CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)C(=NNC(=O)C[N+](C)(C)C)C1 ZINC000814694742 717191069 /nfs/dbraw/zinc/19/10/69/717191069.db2.gz WYLHQPDIURBNCV-QGZVFWFLSA-O 1 0 389.520 2.589 20 50 GFGDRO O=C(NNc1cccc(-c2nn[nH]n2)c1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000826448657 607725283 /nfs/dbraw/zinc/72/52/83/607725283.db2.gz FJCOGMCHKBWDHL-UHFFFAOYSA-N 1 0 377.452 2.610 20 50 GFGDRO CC(=NNC(=O)C[N+](C)(C)C)c1ccc(Br)cc1Br ZINC000814694254 717191063 /nfs/dbraw/zinc/19/10/63/717191063.db2.gz BVHLJBGHZUQSQK-UHFFFAOYSA-O 1 0 392.115 2.758 20 50 GFGDRO Cc1c(Br)cc(C=NNC(=O)C[N+](C)(C)C)cc1Br ZINC000788952032 717188601 /nfs/dbraw/zinc/18/86/01/717188601.db2.gz UDFVRXLYUDWUAF-UHFFFAOYSA-O 1 0 392.115 2.676 20 50 GFGDRO CC(C)[N@H+](C)Cc1cnc2n1CCN(c1ncccc1NC(=O)CCl)[C@H]2C ZINC001164858087 720998974 /nfs/dbraw/zinc/99/89/74/720998974.db2.gz GSUAKRWTXNVWBX-AWEZNQCLSA-N 1 0 390.919 2.877 20 50 GFGDRO C[N+](C)(C)CC(=O)NN=Cc1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1 ZINC000916270581 717193302 /nfs/dbraw/zinc/19/33/02/717193302.db2.gz JDYBGFWMIZYFIB-ZDUSSCGKSA-O 1 0 386.316 2.715 20 50 GFGDRO O=C(NNc1cc[nH+]cc1)c1ccc(Sc2ccccc2-c2nn[nH]n2)cc1 ZINC000826449906 609172753 /nfs/dbraw/zinc/17/27/53/609172753.db2.gz OGRVOEIOXXDTEJ-UHFFFAOYSA-N 1 0 389.444 2.592 20 50 GFGDRO CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCCC1=NNC(=O)C[N+](C)(C)C ZINC000811630165 717191096 /nfs/dbraw/zinc/19/10/96/717191096.db2.gz VNNUCXQJHKELRW-RDJZCZTQSA-O 1 0 381.541 2.755 20 50 GFGDRO CC1CC[NH+](C2CCC(NC(=O)NNc3cccc(-c4nn[nH]n4)c3)CC2)CC1 ZINC000824957662 607782271 /nfs/dbraw/zinc/78/22/71/607782271.db2.gz YRRVKNVJKKHNEV-UHFFFAOYSA-N 1 0 398.515 2.536 20 50 GFGDRO ICCC[N@H+](Cc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC000826379634 609296544 /nfs/dbraw/zinc/29/65/44/609296544.db2.gz XNPDQBUZUUUKNS-UHFFFAOYSA-N 1 0 383.237 2.656 20 50 GFGDRO C[NH+](C)Cc1cccc(NC(=O)NNc2ccc(-c3nn[nH]n3)c(Cl)c2)c1 ZINC000825870171 609497289 /nfs/dbraw/zinc/49/72/89/609497289.db2.gz CNLXIXUQNLGHDM-UHFFFAOYSA-N 1 0 386.847 2.730 20 50 GFGDRO O=C(NNc1cc[nH+]cc1)Nc1ccc(Oc2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000826449135 609264361 /nfs/dbraw/zinc/26/43/61/609264361.db2.gz CXDXWJKVTGVPBL-UHFFFAOYSA-N 1 0 388.391 2.625 20 50 GFGDRO CC(C)[N@H+](C)Cc1cnc2n1CCN(c1ccc(NC(=O)CCl)cn1)[C@@H]2C ZINC001164858849 721015411 /nfs/dbraw/zinc/01/54/11/721015411.db2.gz HZMQTMCXHNXKIS-CQSZACIVSA-N 1 0 390.919 2.877 20 50 GFGDRO CCC[N@H+](CC)Cc1ccc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000825307685 607340337 /nfs/dbraw/zinc/34/03/37/607340337.db2.gz LOFRFTXNUIVTOX-UHFFFAOYSA-N 1 0 379.468 2.856 20 50 GFGDRO CC[NH+](CC)Cc1ccc(C(=O)NN=C(C)c2ccc(-c3nn[nH]n3)s2)o1 ZINC000825415663 608095026 /nfs/dbraw/zinc/09/50/26/608095026.db2.gz DKKQTHDTTYLTAR-UHFFFAOYSA-N 1 0 387.469 2.517 20 50 GFGDRO CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCCC1=NNC(=O)C[N+](C)(C)C ZINC000811630167 717190864 /nfs/dbraw/zinc/19/08/64/717190864.db2.gz VNNUCXQJHKELRW-WBVHZDCISA-O 1 0 381.541 2.755 20 50 GFGDRO CC(C)[N@H+](CCCI)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000824289250 609294590 /nfs/dbraw/zinc/29/45/90/609294590.db2.gz YNWPFBMYFBJPJN-UHFFFAOYSA-N 1 0 385.253 2.902 20 50 GFGDRO CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCC1=NNC(=O)C[N+](C)(C)C ZINC000811630162 717191066 /nfs/dbraw/zinc/19/10/66/717191066.db2.gz VNNUCXQJHKELRW-NVXWUHKLSA-O 1 0 381.541 2.755 20 50 GFGDRO CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)C(=NNC(=O)C[N+](C)(C)C)C1 ZINC000814694741 717191137 /nfs/dbraw/zinc/19/11/37/717191137.db2.gz WYLHQPDIURBNCV-KRWDZBQOSA-O 1 0 389.520 2.589 20 50 GFGDRO C[N+](C)(C)CC(=O)NN=Cc1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1 ZINC000916270580 717193059 /nfs/dbraw/zinc/19/30/59/717193059.db2.gz JDYBGFWMIZYFIB-CYBMUJFWSA-O 1 0 386.316 2.715 20 50 GFGDRO C[N+](C)(C)CC(=O)NN=C(Cc1ccc(Br)cc1)C(F)(F)F ZINC000794457527 717190319 /nfs/dbraw/zinc/19/03/19/717190319.db2.gz SDJKOPBYKDJSKK-UHFFFAOYSA-O 1 0 381.216 2.732 20 50 GFGDRO CC[N@H+](Cc1ccc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)cc1)C(C)C ZINC000825434632 607342990 /nfs/dbraw/zinc/34/29/90/607342990.db2.gz CHHPJQAATLMXCS-UHFFFAOYSA-N 1 0 379.468 2.854 20 50 GFGDRO C[N+](C)(C)CC(=O)NN=C(CC(F)(F)F)c1ccc(Br)cc1 ZINC000794457713 717190524 /nfs/dbraw/zinc/19/05/24/717190524.db2.gz UREBDSVJMXOOIM-UHFFFAOYSA-O 1 0 381.216 2.928 20 50 GFGDRO C=CCOc1c(Br)cc(C=NNC(=O)C[N+](C)(C)C)cc1OCC ZINC000916270583 717192730 /nfs/dbraw/zinc/19/27/30/717192730.db2.gz JGABQVLQFIYHBI-UHFFFAOYSA-O 1 0 399.309 2.569 20 50 GFGDRO CC(C)[N@H+](C)Cc1cnc2n1CCN(c1ncccc1NC(=O)CCl)[C@@H]2C ZINC001164858090 720998353 /nfs/dbraw/zinc/99/83/53/720998353.db2.gz GSUAKRWTXNVWBX-CQSZACIVSA-N 1 0 390.919 2.877 20 50 GFGDRO CC[NH+](CC)Cc1ccc(C(=O)NN=C(C)c2ccc(-c3nn[nH]n3)cc2F)o1 ZINC000825417193 609276017 /nfs/dbraw/zinc/27/60/17/609276017.db2.gz PEKBVZOCWYOFAG-UHFFFAOYSA-N 1 0 399.430 2.595 20 50 GFGDRO C[N+](C)(C)CC(=O)NN=Cc1ccc(OC(F)(F)F)c(Br)c1 ZINC000794457188 717189967 /nfs/dbraw/zinc/18/99/67/717189967.db2.gz PAGBBHOVNLIMJE-UHFFFAOYSA-O 1 0 383.188 2.504 20 50 GFGDRO O=C(CCCC[NH+]1CCCC1)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000826406116 607395411 /nfs/dbraw/zinc/39/54/11/607395411.db2.gz ITMFXMAPKMLAJE-UHFFFAOYSA-N 1 0 397.405 2.595 20 50 GFGDRO CCC[N@H+](CCCI)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000825314215 609295194 /nfs/dbraw/zinc/29/51/94/609295194.db2.gz YOBWBAUSWQNZCR-UHFFFAOYSA-N 1 0 385.253 2.904 20 50 GFGDRO CC(C)(C)OC(=O)N1CCC(=NNC(=O)C[N+](C)(C)C)[C@H](C2CCCC2)C1 ZINC000792886868 717188547 /nfs/dbraw/zinc/18/85/47/717188547.db2.gz WOOKJJCHFPMRFX-INIZCTEOSA-O 1 0 381.541 2.612 20 50 GFGDRO CC(C)(C)c1nn(-c2ccccc2Cl)cc1C=NNC(=O)C[N+](C)(C)C ZINC000794458285 717190927 /nfs/dbraw/zinc/19/09/27/717190927.db2.gz ZKUCNFCHCSCTAV-UHFFFAOYSA-O 1 0 376.912 2.980 20 50 GFGDRO CCC[N@H+](CC)Cc1ccc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)cc1 ZINC000825307614 607713772 /nfs/dbraw/zinc/71/37/72/607713772.db2.gz HLIIYGQMGWGQAG-UHFFFAOYSA-N 1 0 379.468 2.856 20 50 GFGDRO