smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1cc(Cl)ccc1O ZINC000015134058 563778805 /nfs/dbraw/zinc/77/88/05/563778805.db2.gz VYYAVKNXPMIXIP-GDNBJRDFSA-N 0 2 341.798 4.073 50 10 EICALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc(Cl)ccc1O ZINC000015134058 563778811 /nfs/dbraw/zinc/77/88/11/563778811.db2.gz VYYAVKNXPMIXIP-GDNBJRDFSA-N 0 2 341.798 4.073 50 10 EICALN COc1cc(Cl)ccc1N=N[C@H]1C(=O)N(c2ccccc2)N=C1C ZINC000008385500 563628997 /nfs/dbraw/zinc/62/89/97/563628997.db2.gz CNCDJPAVQYQMIY-ZBBYCGENSA-N 0 2 342.786 4.224 50 10 EICALN CCc1sc(NS(=O)(=O)c2ccccc2)nc1-c1ccccc1 ZINC000000464052 563327916 /nfs/dbraw/zinc/32/79/16/563327916.db2.gz SDCLFLTWAKZNFS-UHFFFAOYSA-N 0 2 344.461 4.173 50 10 EICALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(C)c(C)c3)C2=O)c1 ZINC000103070638 564021308 /nfs/dbraw/zinc/02/13/08/564021308.db2.gz BXYLZUKVOQBTOF-GZTJUZNOSA-N 0 2 349.390 4.031 50 10 EICALN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1C ZINC000002754904 564152471 /nfs/dbraw/zinc/15/24/71/564152471.db2.gz AUMLMJZDAABOEZ-UHFFFAOYSA-N 0 2 344.461 4.228 50 10 EICALN C[NH+](C)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)cc1 ZINC000000469473 563330221 /nfs/dbraw/zinc/33/02/21/563330221.db2.gz WQKWDZFHTXFUOH-UHFFFAOYSA-N 0 2 334.419 4.228 50 10 EICALN Cc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)s1 ZINC000017043027 563829728 /nfs/dbraw/zinc/82/97/28/563829728.db2.gz UQRSWKXHTMYYJP-MDWZMJQESA-N 0 2 346.795 4.217 50 10 EICALN CC1=NN(c2ccccc2)C(=O)C1=CNc1c(C)ccc2cccnc21 ZINC000044827009 564027202 /nfs/dbraw/zinc/02/72/02/564027202.db2.gz ZTCYYLHSSILABS-AQTBWJFISA-N 0 2 342.402 4.262 50 10 EICALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1c(C)ccc2cccnc21 ZINC000044827009 564027203 /nfs/dbraw/zinc/02/72/03/564027203.db2.gz ZTCYYLHSSILABS-AQTBWJFISA-N 0 2 342.402 4.262 50 10 EICALN O=c1c(Cl)c2[nH]c3c(cccc3[N+](=O)[O-])nc-2c2ccccc12 ZINC000075270451 564081336 /nfs/dbraw/zinc/08/13/36/564081336.db2.gz ORKCFGPUVNSKAQ-UHFFFAOYSA-N 0 2 325.711 4.203 50 10 EICALN O=C(C[C@]1(O)CCc2ccccc2C1)c1sc2ccccc2c1O ZINC000075278649 564081403 /nfs/dbraw/zinc/08/14/03/564081403.db2.gz FWNCEWKCGCNTAG-FQEVSTJZSA-N 0 2 338.428 4.100 50 10 EICALN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1cc(Cl)ccc1O ZINC000095481261 564141564 /nfs/dbraw/zinc/14/15/64/564141564.db2.gz VYYAVKNXPMIXIP-XNTDXEJSSA-N 0 2 341.798 4.073 50 10 EICALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc(Cl)ccc1O ZINC000095481261 564141565 /nfs/dbraw/zinc/14/15/65/564141565.db2.gz VYYAVKNXPMIXIP-XNTDXEJSSA-N 0 2 341.798 4.073 50 10 EICALN O=c1c2ccc(O)c(O)c2oc(C(F)(F)F)c1Oc1ccccc1 ZINC000005731468 563547676 /nfs/dbraw/zinc/54/76/76/563547676.db2.gz ZXCSDLFJAHLZJC-UHFFFAOYSA-N 0 2 338.237 4.015 50 10 EICALN COc1ccc(Cl)cc1N=N[C@H]1C(=O)N(c2ccccc2)N=C1C ZINC000008385504 563629054 /nfs/dbraw/zinc/62/90/54/563629054.db2.gz RAPWJRJXFGUEGK-ZBBYCGENSA-N 0 2 342.786 4.224 50 10 EICALN Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(C(F)(F)F)c3)c2n1 ZINC000252603419 564121206 /nfs/dbraw/zinc/12/12/06/564121206.db2.gz FQVAFGRKZUFQLS-UHFFFAOYSA-N 0 2 335.289 4.074 50 10 EICALN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000001512467 209756737 /nfs/dbraw/zinc/75/67/37/209756737.db2.gz KAHFGBYYBYIHFU-UHFFFAOYSA-N 0 2 348.424 4.058 50 10 EICALN O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1cccs1 ZINC000000207306 563988452 /nfs/dbraw/zinc/98/84/52/563988452.db2.gz HUWAMJAMAUCVCJ-UHFFFAOYSA-N 0 2 339.825 4.061 50 10 EICALN COc1cc(Cl)ccc1N=N[C@H]1C(=O)N(c2ccccc2)N=C1C ZINC000252596846 564121091 /nfs/dbraw/zinc/12/10/91/564121091.db2.gz CNCDJPAVQYQMIY-MRXNPFEDSA-N 0 2 342.786 4.224 50 10 EICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)cc1Cl ZINC000008768676 211002270 /nfs/dbraw/zinc/00/22/70/211002270.db2.gz QGIQCZMETRYSSY-XYOKQWHBSA-N 0 2 346.795 4.217 50 10 EICALN Cc1cc(-c2cn3cc(C)ccc3[nH+]2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000014066589 563737335 /nfs/dbraw/zinc/73/73/35/563737335.db2.gz GZAPVJOCROKEOU-UHFFFAOYSA-N 0 2 345.402 4.415 50 10 EICALN COc1cc(Cl)ccc1N=N[C@@H]1C(=O)N(c2ccccc2)N=C1C ZINC000252596843 564121103 /nfs/dbraw/zinc/12/11/03/564121103.db2.gz CNCDJPAVQYQMIY-INIZCTEOSA-N 0 2 342.786 4.224 50 10 EICALN COc1ccc(Cl)cc1N=N[C@@H]1C(=O)N(c2ccccc2)N=C1C ZINC000252626329 564123349 /nfs/dbraw/zinc/12/33/49/564123349.db2.gz RAPWJRJXFGUEGK-INIZCTEOSA-N 0 2 342.786 4.224 50 10 EICALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1ccc(Cl)cn1 ZINC000016671962 563820319 /nfs/dbraw/zinc/82/03/19/563820319.db2.gz ILGIVYDQIQUBJS-ZROIWOOFSA-N 0 2 347.205 4.107 50 10 EICALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1ccc(Cl)cn1 ZINC000006556868 564092026 /nfs/dbraw/zinc/09/20/26/564092026.db2.gz UIBGAHDJNDAEOL-MHWRWJLKSA-N 0 2 340.814 4.070 50 10 EICALN Oc1c(Cl)cc(Cl)cc1C1=NN[C@H](c2ccccc2F)C1 ZINC000005047334 210374778 /nfs/dbraw/zinc/37/47/78/210374778.db2.gz ZXDNBAVIKZETQU-ZDUSSCGKSA-N 0 2 325.170 4.277 50 10 EICALN CC1=NN(c2ccc(C)cc2C)C(=O)C1C=Nc1ccc(Cl)cn1 ZINC000005277161 564002307 /nfs/dbraw/zinc/00/23/07/564002307.db2.gz XRJYFHWVXGFBKS-GDNBJRDFSA-N 0 2 340.814 4.070 50 10 EICALN COc1ccc(Cl)cc1NC=C1C(=O)N(c2ccccc2)N=C1C ZINC000005955637 564057275 /nfs/dbraw/zinc/05/72/75/564057275.db2.gz IWIWZNYYJSXFDL-PTNGSMBKSA-N 0 2 341.798 4.067 50 10 EICALN Nc1ccc(Nc2c(C(=O)[O-])c[nH+]c3c2cccc3C(F)(F)F)cc1 ZINC000005510895 564004890 /nfs/dbraw/zinc/00/48/90/564004890.db2.gz ZWRQLQMCLRMMRO-UHFFFAOYSA-N 0 2 347.296 4.278 50 10 EICALN O=C(C[C@@]1(O)CCc2ccccc2C1)c1sc2ccccc2c1O ZINC000075278648 564081432 /nfs/dbraw/zinc/08/14/32/564081432.db2.gz FWNCEWKCGCNTAG-HXUWFJFHSA-N 0 2 338.428 4.100 50 10 EICALN Cc1c(Cl)c(O)c(Cl)c(C)c1NS(=O)(=O)c1ccccc1 ZINC000003471612 210047880 /nfs/dbraw/zinc/04/78/80/210047880.db2.gz CLJKYUFEWILLMO-UHFFFAOYSA-N 0 2 346.235 4.117 50 10 EICALN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1ccc(Cl)cn1 ZINC000101150093 564019250 /nfs/dbraw/zinc/01/92/50/564019250.db2.gz AGSMJNXHJKIASG-NTEUORMPSA-N 0 2 347.205 4.107 50 10 EICALN Oc1c(Cl)cc(Cl)cc1[C@H]1NN=C(c2ccccc2)S1 ZINC000002918683 563463595 /nfs/dbraw/zinc/46/35/95/563463595.db2.gz SMUYNLUMXSCYOF-AWEZNQCLSA-N 0 2 325.220 4.396 50 10 EICALN O=C(NCc1c(O)c(Cl)cc(Cl)c1Cl)c1ccccc1 ZINC000000301185 563917330 /nfs/dbraw/zinc/91/73/30/563917330.db2.gz UNVZPXJJJJESDF-UHFFFAOYSA-N 0 2 330.598 4.282 50 10 EICALN Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(C(F)(F)F)c3)c2n1 ZINC000101926364 219173927 /nfs/dbraw/zinc/17/39/27/219173927.db2.gz FQVAFGRKZUFQLS-QZQOTICOSA-N 0 2 335.289 4.074 50 10 EICALN Oc1c(Cl)cc(Cl)cc1C1=NN[C@@H](c2ccccc2F)C1 ZINC000005047335 210374824 /nfs/dbraw/zinc/37/48/24/210374824.db2.gz ZXDNBAVIKZETQU-CYBMUJFWSA-N 0 2 325.170 4.277 50 10 EICALN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cccnc1 ZINC000100423162 219099218 /nfs/dbraw/zinc/09/92/18/219099218.db2.gz PXRZLHCQBPSZAN-AQTBWJFISA-N 0 2 338.386 4.110 50 10 EICALN CCCC1=NN(c2ccc(F)cc2)C(=O)C1C(C)=Nc1cccnc1 ZINC000100423162 219099222 /nfs/dbraw/zinc/09/92/22/219099222.db2.gz PXRZLHCQBPSZAN-AQTBWJFISA-N 0 2 338.386 4.110 50 10 EICALN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1cccnc1 ZINC000100423162 219099224 /nfs/dbraw/zinc/09/92/24/219099224.db2.gz PXRZLHCQBPSZAN-AQTBWJFISA-N 0 2 338.386 4.110 50 10 EICALN CCN(CC)c1ccc(N=N[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000102151683 219187924 /nfs/dbraw/zinc/18/79/24/219187924.db2.gz AMZJZKQWWQJODK-XKXPVHLMSA-N 0 2 349.438 4.408 50 10 EICALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1cccc2ccc(C)nc21 ZINC000100821573 219108123 /nfs/dbraw/zinc/10/81/23/219108123.db2.gz LFDITFAPHXHNBV-AQTBWJFISA-N 0 2 342.402 4.262 50 10 EICALN COc1cc(Cl)ccc1N=N[C@@H]1C(=O)N(c2ccccc2)N=C1C ZINC000103607955 219316837 /nfs/dbraw/zinc/31/68/37/219316837.db2.gz CNCDJPAVQYQMIY-QBNCKDSPSA-N 0 2 342.786 4.224 50 10 EICALN COc1ccc(Cl)cc1N=N[C@H]1C(=O)N(c2ccccc2)N=C1C ZINC000252626332 564123363 /nfs/dbraw/zinc/12/33/63/564123363.db2.gz RAPWJRJXFGUEGK-MRXNPFEDSA-N 0 2 342.786 4.224 50 10 EICALN Oc1c(Cl)cc(Cl)cc1[C@@H]1NN=C(c2ccccc2)S1 ZINC000002918681 563463556 /nfs/dbraw/zinc/46/35/56/563463556.db2.gz SMUYNLUMXSCYOF-CQSZACIVSA-N 0 2 325.220 4.396 50 10 EICALN C/C(Cl)=C\Cc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000101921837 219173435 /nfs/dbraw/zinc/17/34/35/219173435.db2.gz UQDJZHBCEVUVNR-WYMLVPIESA-N 0 2 340.810 4.130 50 10 EICALN O=c1[nH]n2c(nc(C3CC3)cc2C(F)(F)F)c1N=Nc1ccccc1 ZINC000018084475 564017896 /nfs/dbraw/zinc/01/78/96/564017896.db2.gz WDELGAYTDJGYPE-QURGRASLSA-N 0 2 347.300 4.334 50 10 EICALN COc1ccc(Cl)cc1N=N[C@@H]1C(=O)N(c2ccccc2)N=C1C ZINC000103607960 219317182 /nfs/dbraw/zinc/31/71/82/219317182.db2.gz RAPWJRJXFGUEGK-QBNCKDSPSA-N 0 2 342.786 4.224 50 10 EICALN CCN(CC)c1ccc(N=N[C@@H]2C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000004347713 210177147 /nfs/dbraw/zinc/17/71/47/210177147.db2.gz AMZJZKQWWQJODK-XJUMHSELSA-N 0 2 349.438 4.408 50 10 EICALN Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2C)cc1 ZINC000000084030 563219724 /nfs/dbraw/zinc/21/97/24/563219724.db2.gz UXUAKVUHRMQMTR-UHFFFAOYSA-N 0 2 346.235 4.117 50 10 EICALN C[NH+](C)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2cccs2)cc1 ZINC000000470082 563330746 /nfs/dbraw/zinc/33/07/46/563330746.db2.gz FPNLTIVVVKMXFB-UHFFFAOYSA-N 0 2 340.448 4.289 50 10 EICALN