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(Cn1nc(-c2cccs2)oc1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000012567446 527413960 /nfs/dbraw/zinc/41/39/60/527413960.db2.gz ZQCJKIGURCJZFW-UHFFFAOYSA-N 0 0 434.499 1.988 20 0 IDADRN CCOC(=O)[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1 ZINC000004035282 562941068 /nfs/dbraw/zinc/94/10/68/562941068.db2.gz JPXBJEVOYSIJRK-SNVBAGLBSA-N 0 0 439.353 1.591 20 0 IDADRN Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000010755310 562978694 /nfs/dbraw/zinc/97/86/94/562978694.db2.gz RUKFGKMOEJXSDH-UHFFFAOYSA-N 0 0 438.527 1.461 20 0 IDADRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H](Cc2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000013834775 563012064 /nfs/dbraw/zinc/01/20/64/563012064.db2.gz AEAJKIGHDVMXEW-WJXSMWEMSA-N 0 0 447.495 1.834 20 0 IDADRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H](Cc2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000013834774 563012071 /nfs/dbraw/zinc/01/20/71/563012071.db2.gz AEAJKIGHDVMXEW-XCPBYIKRSA-N 0 0 447.495 1.834 20 0 IDADRN c1cnc(N2CCN(Cc3ccc(CN4CCN(c5ncccn5)CC4)cc3)CC2)nc1 ZINC000023700717 563027241 /nfs/dbraw/zinc/02/72/41/563027241.db2.gz IWBGVRXSFQLUJR-UHFFFAOYSA-N 0 0 430.560 1.911 20 0 IDADRN c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1 ZINC000026014310 563028477 /nfs/dbraw/zinc/02/84/77/563028477.db2.gz DKSGOJXSQQIVPA-UHFFFAOYSA-N 0 0 430.560 1.911 20 0 IDADRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2C(F)(F)F)[C@H](O)[C@@H]1O ZINC000028648025 563061006 /nfs/dbraw/zinc/06/10/06/563061006.db2.gz RGSSTMBSHMWWOS-LSCFUAHRSA-N 0 0 425.367 1.069 20 0 IDADRN CCOC(=O)C1CCN(C2CCN(c3[nH+]cnc4[n-]cc(S(C)(=O)=O)c43)CC2)CC1 ZINC001164613849 719024603 /nfs/dbraw/zinc/02/46/03/719024603.db2.gz HPGVLTOYNCSRIO-UHFFFAOYSA-N 0 0 435.550 1.605 20 0 IDADRN O=C(COCc1nnn2c1CN([C@@H](F)Oc1cncc(Cl)n1)CCC2)N1CCCC1 ZINC001164636883 719259381 /nfs/dbraw/zinc/25/93/81/719259381.db2.gz KIVODIDWBNQGII-GOSISDBHSA-N 0 0 439.879 1.398 20 0 IDADRN O=C(COCc1nnn2c1CN(C(F)(F)c1cnnc(Cl)c1)CCC2)N1CCCC1 ZINC001164637965 719259442 /nfs/dbraw/zinc/25/94/42/719259442.db2.gz XYWCXNANBIIBHF-UHFFFAOYSA-N 0 0 441.870 1.816 20 0 IDADRN CCOC(=O)c1nc2ccccc2c(N2CCC3(CC2)C(=O)N(CCOC)CCN3C)n1 ZINC001164632803 719269460 /nfs/dbraw/zinc/26/94/60/719269460.db2.gz CURHZVKLOKRPIJ-UHFFFAOYSA-N 0 0 441.532 1.566 20 0 IDADRN COCCN1CCN(C)C2(CCN(c3cc(NC(=O)OC(C)(C)C)ncn3)CC2)C1=O ZINC001164635524 719269979 /nfs/dbraw/zinc/26/99/79/719269979.db2.gz RYPOSBKBLJIUAB-UHFFFAOYSA-N 0 0 434.541 1.583 20 0 IDADRN COCCN1CCN(C)C2(CCN(c3nc(-c4cccnc4)nc4c3CCC4)CC2)C1=O ZINC001164644460 719283477 /nfs/dbraw/zinc/28/34/77/719283477.db2.gz KIZKQCQPFSEQKU-UHFFFAOYSA-N 0 0 436.560 1.787 20 0 IDADRN CCCNC(=O)c1cc(Cl)nc(N2CCC3(CC2)C(=O)N(CCOC)CCN3C)n1 ZINC001164644321 719285519 /nfs/dbraw/zinc/28/55/19/719285519.db2.gz IHHCOBCVHFXALG-UHFFFAOYSA-N 0 0 438.960 1.029 20 0 IDADRN NC(=O)c1cc(Cl)ncc1C(F)(F)N1C[C@@H](N2CCCC2=O)[C@H]2OCCC[C@H]2C1 ZINC001164654831 719304679 /nfs/dbraw/zinc/30/46/79/719304679.db2.gz RVWWIZCFMQMGCT-KHIZAZIESA-N 0 0 428.867 1.985 20 0 IDADRN CC(C)n1nc(CN(C)C)c2c1CN(c1nc3c(c(N4CCOCC4)n1)CNC3)CC2 ZINC001164653784 719314468 /nfs/dbraw/zinc/31/44/68/719314468.db2.gz ZLVLEEWKURMGGN-UHFFFAOYSA-N 0 0 426.569 1.318 20 0 IDADRN CC(C)n1nc(CN(C)C)c2c1CN(c1ccc(C(=O)NC3CCOCC3)nn1)CC2 ZINC001164653601 719316312 /nfs/dbraw/zinc/31/63/12/719316312.db2.gz XLUQHXWTEVOZCI-UHFFFAOYSA-N 0 0 427.553 1.787 20 0 IDADRN Cc1oncc1C(=O)N[C@@H]1CN([C@H](F)Oc2cncc(Cl)n2)C[C@H]2CCCO[C@H]21 ZINC001164651647 719320738 /nfs/dbraw/zinc/32/07/38/719320738.db2.gz HGEDNWTWPICKHH-LGQWNILFSA-N 0 0 425.848 1.968 20 0 IDADRN Cc1oncc1C(=O)N[C@@H]1CN([C@H](F)Oc2ccc(Cl)nn2)C[C@H]2CCCO[C@H]21 ZINC001164652401 719321217 /nfs/dbraw/zinc/32/12/17/719321217.db2.gz JMSVSOJWTJIKCV-LGQWNILFSA-N 0 0 425.848 1.968 20 0 IDADRN Cc1oncc1C(=O)N[C@@H]1CN([C@H](F)Oc2ccc(Cl)nn2)C[C@H]2CCCO[C@@H]21 ZINC001164652404 719321302 /nfs/dbraw/zinc/32/13/02/719321302.db2.gz JMSVSOJWTJIKCV-YIRHORMSSA-N 0 0 425.848 1.968 20 0 IDADRN COc1cc(C(F)(F)N2CCc3onc(COCC(=O)N(C)C)c3C2)nc(Cl)n1 ZINC001164663228 719341941 /nfs/dbraw/zinc/34/19/41/719341941.db2.gz WYZBGEAZIPCEJW-UHFFFAOYSA-N 0 0 431.827 1.839 20 0 IDADRN CNC(=O)CO[C@H]1COC2(C1)CCN(C(F)(F)c1nc(Cl)cc(N(C)C)n1)CC2 ZINC001164677830 719550449 /nfs/dbraw/zinc/55/04/49/719550449.db2.gz HCPZCIFXHNFGGO-GFCCVEGCSA-N 0 0 433.887 1.631 20 0 IDADRN COC(=O)c1nc(Cl)ccc1C(F)(F)N1CCn2c(CN3CCOCC3)nnc2C1 ZINC001164678649 719577068 /nfs/dbraw/zinc/57/70/68/719577068.db2.gz RLHITHZYFXUNRS-UHFFFAOYSA-N 0 0 442.854 1.510 20 0 IDADRN COc1cc2nc(Cl)c(N3CCn4c(CN5CCOCC5)nnc4C3)nc2cc1OC ZINC001164678941 719579244 /nfs/dbraw/zinc/57/92/44/719579244.db2.gz ZIXYHXRMUDSZAX-UHFFFAOYSA-N 0 0 445.911 1.744 20 0 IDADRN CCOC(=O)c1cc2ncnc(N3CCn4c(CN5CCOCC5)nnc4C3)c2s1 ZINC001164678321 719582314 /nfs/dbraw/zinc/58/23/14/719582314.db2.gz KQSPPNXRBAYZQJ-UHFFFAOYSA-N 0 0 429.506 1.312 20 0 IDADRN COC(=O)c1nc(Cl)c(N2CCn3c(CN4CCOCC4)nnc3C2)c(Cl)n1 ZINC001164687005 719591318 /nfs/dbraw/zinc/59/13/18/719591318.db2.gz PRQPSPFSGHDQGZ-UHFFFAOYSA-N 0 0 428.280 1.014 20 0 IDADRN COC(=O)c1cnc(Cl)cc1C(F)(F)N1C[C@H]2OCCN(c3ncccn3)[C@H]2C1 ZINC001164693485 719800546 /nfs/dbraw/zinc/80/05/46/719800546.db2.gz UHUARICFYJXBNQ-UONOGXRCSA-N 0 0 425.823 1.951 20 0 IDADRN COCCNC(=O)[C@H]1Cn2nccc2CN(C(F)(F)c2nc(C)c(C)c(Cl)n2)C1 ZINC001164699637 719828740 /nfs/dbraw/zinc/82/87/40/719828740.db2.gz YNMCEECCXWUGGQ-CYBMUJFWSA-N 0 0 428.871 1.887 20 0 IDADRN CCOC(=O)c1cnc(Cl)nc1N1CC[C@@H](N2CCOCC2)C[C@]1(C)C(=O)OC ZINC001164707088 719839476 /nfs/dbraw/zinc/83/94/76/719839476.db2.gz ZGNRKAKHWVTHEY-BFUOFWGJSA-N 0 0 426.901 1.539 20 0 IDADRN COC(=O)[C@]1(C)C[C@@H](N2CCOCC2)CCN1c1ncnc2cc(OC)c(OC)cc21 ZINC001164706546 719844865 /nfs/dbraw/zinc/84/48/65/719844865.db2.gz XOMIQBRIDJVAOP-NYHFZMIOSA-N 0 0 430.505 1.880 20 0 IDADRN COC(=O)[C@@]1(C)C[C@H](N2CCOCC2)CCN1c1ncnc2cc(OC)cc(OC)c21 ZINC001164701458 719857337 /nfs/dbraw/zinc/85/73/37/719857337.db2.gz KQROXHDYPVOMIR-IVZQSRNASA-N 0 0 430.505 1.880 20 0 IDADRN COC(=O)[C@@]1(C)C[C@H](N2CCOCC2)CCN1c1nc(Cl)c(F)c2c1C(=O)NC2 ZINC001164704077 719857986 /nfs/dbraw/zinc/85/79/86/719857986.db2.gz QXUISZPNSFMJLO-NSPYISDASA-N 0 0 426.876 1.350 20 0 IDADRN COC(=O)[C@]1(C)C[C@@H](N2CCOCC2)CCN1c1nnc(Cl)c2c1N(C)CCO2 ZINC001164707864 719864912 /nfs/dbraw/zinc/86/49/12/719864912.db2.gz WKFIRYPCWVMDOT-DJJJIMSYSA-N 0 0 425.917 1.191 20 0 IDADRN COC(=O)[C@@]1(C)C[C@@H](N2CCOCC2)CCN1c1ccc(S(=O)(=O)NC(C)C)cn1 ZINC001164708147 719868324 /nfs/dbraw/zinc/86/83/24/719868324.db2.gz XREQMMAMVAAPKZ-OXJNMPFZSA-N 0 0 440.566 1.001 20 0 IDADRN CCOC(=O)N1CCc2nnc(N3CC[C@@H](N4CCOCC4)C[C@@]3(C)C(=O)OC)cc2C1 ZINC001164708549 719869147 /nfs/dbraw/zinc/86/91/47/719869147.db2.gz ZUCNBBYOWGUGEZ-VGSWGCGISA-N 0 0 447.536 1.224 20 0 IDADRN COC(=O)[C@@]1(C)C[C@@H](N2CCOCC2)CCN1C(F)(F)c1cc(Cl)nnc1OC ZINC001164704967 719879076 /nfs/dbraw/zinc/87/90/76/719879076.db2.gz YBMDOPZQZKTMIK-YVEFUNNKSA-N 0 0 434.871 1.916 20 0 IDADRN COC(=O)[C@@]1(C)C[C@@H](N2CCOCC2)CCN1C(F)(F)c1cc(OC)nc(Cl)n1 ZINC001164702130 719879581 /nfs/dbraw/zinc/87/95/81/719879581.db2.gz OCJNUANNKNYFGV-YVEFUNNKSA-N 0 0 434.871 1.916 20 0 IDADRN COC(=O)[C@H](C)c1c(Cl)ncnc1N1CC[C@H](N2CCOCC2)C[C@]1(C)C(=O)OC ZINC001164697543 719879729 /nfs/dbraw/zinc/87/97/29/719879729.db2.gz CHOIKXGQYQGBKS-LAPQFRIASA-N 0 0 440.928 1.639 20 0 IDADRN COc1nc(Cl)ncc1C(F)(F)N1C[C@@H]2COC[C@@H](C(=O)Nc3cnccn3)[C@H]2C1 ZINC001164704934 719884199 /nfs/dbraw/zinc/88/41/99/719884199.db2.gz XPZHAGYVHMEMOA-GRYCIOLGSA-N 0 0 440.838 1.811 20 0 IDADRN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(c1cnc3c(Cl)cccc3n1)CC2 ZINC001164708390 719902867 /nfs/dbraw/zinc/90/28/67/719902867.db2.gz CAFKKZDMHJDTJD-UHFFFAOYSA-N 0 0 425.924 1.967 20 0 IDADRN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(c1cnc3ccc(Cl)cc3n1)CC2 ZINC001164708383 719904708 /nfs/dbraw/zinc/90/47/08/719904708.db2.gz BUVFDHXPDRPGCF-UHFFFAOYSA-N 0 0 425.924 1.967 20 0 IDADRN CSc1nc2c(c(N3CCc4c(C(=O)N5CCN(C)CC5)nn(C)c4C3)n1)CCCC2 ZINC001164708686 719904737 /nfs/dbraw/zinc/90/47/37/719904737.db2.gz HCIKFUAAGKFMCP-UHFFFAOYSA-N 0 0 441.605 1.761 20 0 IDADRN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(c1nnc(Cl)c3cccnc31)CC2 ZINC001164708392 719909995 /nfs/dbraw/zinc/90/99/95/719909995.db2.gz CCJPAXYHZPNXAW-UHFFFAOYSA-N 0 0 426.912 1.362 20 0 IDADRN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(c1ncc3ccc(Cl)cc3n1)CC2 ZINC001164709262 719913190 /nfs/dbraw/zinc/91/31/90/719913190.db2.gz SAQPGDFUFSQRHN-UHFFFAOYSA-N 0 0 425.924 1.967 20 0 IDADRN COC(=O)c1cc2ccccc2nc1N1CCc2c(C(=O)N3CCN(C)CC3)nn(C)c2C1 ZINC001164708661 719914452 /nfs/dbraw/zinc/91/44/52/719914452.db2.gz FQIYMPUHNVSBGF-UHFFFAOYSA-N 0 0 448.527 1.705 20 0 IDADRN CSc1nc2ncnc(N3CCc4c(C(=O)N5CCN(C)CC5)nn(C)c4C3)c2s1 ZINC001164709287 719916717 /nfs/dbraw/zinc/91/67/17/719916717.db2.gz SJXWIDXGOVKAMT-UHFFFAOYSA-N 0 0 444.590 1.492 20 0 IDADRN COC(=O)/C=C\c1cc(C)cnc1N1CCc2c(C(=O)N3CCN(C)CC3)nn(C)c2C1 ZINC001164709100 719917320 /nfs/dbraw/zinc/91/73/20/719917320.db2.gz XVPUWHXMQJYWMY-WAYWQWQTSA-N 0 0 438.532 1.260 20 0 IDADRN CN(C)c1cc(C(F)(F)N2C[C@@H]3COC[C@@H](C(=O)N4CCCCO4)[C@@H]3C2)nc(Cl)n1 ZINC001164704843 719924144 /nfs/dbraw/zinc/92/41/44/719924144.db2.gz UKBJCAUUKFEXCL-MGPQQGTHSA-N 0 0 445.898 1.994 20 0 IDADRN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(c1nc(C(N)=O)cc3ccccc31)CC2 ZINC001164709132 719928848 /nfs/dbraw/zinc/92/88/48/719928848.db2.gz YWWNSXFCORMMBP-UHFFFAOYSA-N 0 0 433.516 1.018 20 0 IDADRN COC(=O)c1cnc(Cl)cc1N1CCc2c(C(=O)N3CCN(C)CC3)nn(C)c2C1 ZINC001164702262 719929706 /nfs/dbraw/zinc/92/97/06/719929706.db2.gz DKQLKNOYXZOFQI-UHFFFAOYSA-N 0 0 432.912 1.205 20 0 IDADRN Cc1cc(Cl)nc(C(F)(F)N2CCc3c(C(=O)N4CCN(C)CC4)nn(C)c3C2)n1 ZINC001164703242 719933474 /nfs/dbraw/zinc/93/34/74/719933474.db2.gz JSLBMKQNSOEBMO-UHFFFAOYSA-N 0 0 439.898 1.667 20 0 IDADRN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(c1cc(C(=O)OC(C)(C)C)ccn1)CC2 ZINC001164702285 719937121 /nfs/dbraw/zinc/93/71/21/719937121.db2.gz DTPYSDZWRIGRSF-UHFFFAOYSA-N 0 0 440.548 1.721 20 0 IDADRN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(C(F)(F)c1cnc(Cl)cn1)CC2 ZINC001164704820 719937699 /nfs/dbraw/zinc/93/76/99/719937699.db2.gz STKXYSWINGHKJN-UHFFFAOYSA-N 0 0 425.871 1.359 20 0 IDADRN O=C(N[C@@H]1CN(C(F)(F)Oc2cnc(Cl)cn2)C[C@@H]2CCCO[C@@H]12)c1cnccn1 ZINC001164710306 720057136 /nfs/dbraw/zinc/05/71/36/720057136.db2.gz DVPAPUIABXMPDY-NORZTCDRSA-N 0 0 440.838 1.759 20 0 IDADRN Cc1noc([C@]23COC[C@@H]2CN(C(F)(F)c2cnc(Cl)c(S(C)(=O)=O)c2)C3)n1 ZINC001164808674 720064923 /nfs/dbraw/zinc/06/49/23/720064923.db2.gz INSVWWYPOSJBHY-XHDPSFHLSA-N 0 0 434.852 1.779 20 0 IDADRN O=C(CO[C@@H]1CC[C@@H]2[C@@H]1OCCN2c1ccc(CN2CCOCC2)cn1)N1CCCC1 ZINC001164712827 720079968 /nfs/dbraw/zinc/07/99/68/720079968.db2.gz QTSUXAMYGCWBIE-VIZSFHNOSA-N 0 0 430.549 1.289 20 0 IDADRN O=C(CO[C@@H]1CC[C@H]2[C@@H]1OCCN2C(F)(F)COc1ccc(Cl)nn1)N1CCCC1 ZINC001164709790 720085542 /nfs/dbraw/zinc/08/55/42/720085542.db2.gz FULSJTYVVFMEPK-IYOUNJFTSA-N 0 0 446.882 1.972 20 0 IDADRN 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