smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cl/C(=C(\Cl)c1ccccc1)c1ccccc1 ZINC000000028301 180567105 /nfs/dbraw/zinc/56/71/05/180567105.db2.gz FTIHFTVXYNBUSM-YPKPFQOOSA-N 0 0 249.140 4.990 40 0 BJABRN CC(C)c1ccc([C@@]2(C)CC2(Cl)Cl)cc1 ZINC000000088385 386333610 /nfs/dbraw/zinc/33/36/10/386333610.db2.gz DMFFIGFGLKKHEI-GFCCVEGCSA-N 0 0 243.177 4.645 40 0 BJABRN CC(C)c1ccc([C@]2(C)CC2(Cl)Cl)cc1 ZINC000000088387 386334018 /nfs/dbraw/zinc/33/40/18/386334018.db2.gz DMFFIGFGLKKHEI-LBPRGKRZSA-N 0 0 243.177 4.645 40 0 BJABRN Clc1ccccc1[C@H]1Nc2ccccc2S1 ZINC000000137221 359617553 /nfs/dbraw/zinc/61/75/53/359617553.db2.gz NQUFSFGPHJRGPH-ZDUSSCGKSA-N 0 0 247.750 4.556 40 0 BJABRN Clc1ccccc1[C@@H]1Nc2ccccc2S1 ZINC000000137223 180595813 /nfs/dbraw/zinc/59/58/13/180595813.db2.gz NQUFSFGPHJRGPH-CYBMUJFWSA-N 0 0 247.750 4.556 40 0 BJABRN CCCc1ccc(-c2ccc(C(C)=O)cc2)cc1 ZINC000001504584 342702104 /nfs/dbraw/zinc/70/21/04/342702104.db2.gz LMOXYMSDLCVONT-UHFFFAOYSA-N 0 0 238.330 4.509 40 0 BJABRN Cc1ccc2[nH]c(-c3cccc(Cl)c3)cc2c1 ZINC000001519600 342702477 /nfs/dbraw/zinc/70/24/77/342702477.db2.gz ZSLNCESMESWHCS-UHFFFAOYSA-N 0 0 241.721 4.797 40 0 BJABRN Cc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1 ZINC000001519601 342702400 /nfs/dbraw/zinc/70/24/00/342702400.db2.gz RZIKSRQXLBOSJI-UHFFFAOYSA-N 0 0 241.721 4.797 40 0 BJABRN C[C@@]12CCCC[C@H]1C1=C(CCCC1)CC2 ZINC000001555377 342702918 /nfs/dbraw/zinc/70/29/18/342702918.db2.gz ZCXHMIZJBDWGRV-GJZGRUSLSA-N 0 0 204.357 4.847 40 0 BJABRN C[C@]12CCCC[C@@H]1C1=C(CCCC1)CC2 ZINC000001555378 383904393 /nfs/dbraw/zinc/90/43/93/383904393.db2.gz ZCXHMIZJBDWGRV-HUUCEWRRSA-N 0 0 204.357 4.847 40 0 BJABRN C[C@@]12CCCC[C@@H]1C1=C(CCCC1)CC2 ZINC000001555379 342702865 /nfs/dbraw/zinc/70/28/65/342702865.db2.gz ZCXHMIZJBDWGRV-CABCVRRESA-N 0 0 204.357 4.847 40 0 BJABRN c1ccc([C@@H]2CCC[C@@H]2c2ccccc2)cc1 ZINC000001556178 383904438 /nfs/dbraw/zinc/90/44/38/383904438.db2.gz IFSVFGWMGAXREN-CALCHBBNSA-N 0 0 222.331 4.738 40 0 BJABRN c1ccc([C@H]2CCC[C@@H]2c2ccccc2)cc1 ZINC000001556179 183431307 /nfs/dbraw/zinc/43/13/07/183431307.db2.gz IFSVFGWMGAXREN-IAGOWNOFSA-N 0 0 222.331 4.738 40 0 BJABRN CC(C)=C1CCC(C)=C[C@@H]1c1ccccc1O ZINC000001556815 168131872 /nfs/dbraw/zinc/13/18/72/168131872.db2.gz XYUSYJCKPPEUKM-HNNXBMFYSA-N 0 0 228.335 4.552 40 0 BJABRN Cc1ccc(C)c2c3c([nH]c21)-c1ccccc1CC3 ZINC000001562796 342703151 /nfs/dbraw/zinc/70/31/51/342703151.db2.gz XQVZWDKDCYVGAX-UHFFFAOYSA-N 0 0 247.341 4.550 40 0 BJABRN c1ccc2c(c1)ccc1c2C=Nc2ccccc2O1 ZINC000001566275 188274461 /nfs/dbraw/zinc/27/44/61/188274461.db2.gz SFIWBQGVJFDOJF-UHFFFAOYSA-N 0 0 245.281 4.696 40 0 BJABRN CSCCCCCCCCCCSC ZINC000001568272 383904577 /nfs/dbraw/zinc/90/45/77/383904577.db2.gz JVLHSHUUJRICTH-UHFFFAOYSA-N 0 0 234.474 4.833 40 0 BJABRN CCCC[C@H](C)OC(=O)c1ccc(C(C)C)cc1 ZINC000001570931 168992060 /nfs/dbraw/zinc/99/20/60/168992060.db2.gz PAGAJYJWDYBYKA-ZDUSSCGKSA-N 0 0 248.366 4.546 40 0 BJABRN C[C@@H]1CC1([C@H]1C=CCCC1)[C@@H]1C=CCCC1 ZINC000001575193 176057447 /nfs/dbraw/zinc/05/74/47/176057447.db2.gz YLBKOQBFLVCUOF-JZWPEALZSA-N 0 0 216.368 4.725 40 0 BJABRN c1ccc(Sc2cccc3ccccc32)cc1 ZINC000001579109 383907549 /nfs/dbraw/zinc/90/75/49/383907549.db2.gz UUZCTKYYDFEULY-UHFFFAOYSA-N 0 0 236.339 4.991 40 0 BJABRN ClC(Cl)=C(Cl)Sc1ccccc1 ZINC000001581470 180568467 /nfs/dbraw/zinc/56/84/67/180568467.db2.gz CRLRIBPCCKJLNU-UHFFFAOYSA-N 0 0 239.554 4.622 40 0 BJABRN CCCC[C@@H](CC)CC[C@@H](CC(C)C)OC=O ZINC000001583980 168955850 /nfs/dbraw/zinc/95/58/50/168955850.db2.gz XDXHHOQZLIEZKB-CABCVRRESA-N 0 0 242.403 4.571 40 0 BJABRN CCCC[C@H](CC)CC[C@@H](CC(C)C)OC=O ZINC000001583981 168997686 /nfs/dbraw/zinc/99/76/86/168997686.db2.gz XDXHHOQZLIEZKB-GJZGRUSLSA-N 0 0 242.403 4.571 40 0 BJABRN CCCC[C@@H](CC)CC[C@H](CC(C)C)OC=O ZINC000001583982 409534351 /nfs/dbraw/zinc/53/43/51/409534351.db2.gz XDXHHOQZLIEZKB-HUUCEWRRSA-N 0 0 242.403 4.571 40 0 BJABRN CCCC[C@H](CC)CC[C@H](CC(C)C)OC=O ZINC000001583983 409534813 /nfs/dbraw/zinc/53/48/13/409534813.db2.gz XDXHHOQZLIEZKB-LSDHHAIUSA-N 0 0 242.403 4.571 40 0 BJABRN CC(C)CCCCCCc1ccc(O)cc1 ZINC000001585105 397917892 /nfs/dbraw/zinc/91/78/92/397917892.db2.gz JSFITYFUKSFPBZ-UHFFFAOYSA-N 0 0 220.356 4.541 40 0 BJABRN CCCCCC(O)(CCCC)CCCC ZINC000001587686 168644125 /nfs/dbraw/zinc/64/41/25/168644125.db2.gz SSKIGFOKIDZBBW-UHFFFAOYSA-N 0 0 214.393 4.678 40 0 BJABRN CCCCC(O)(CCCC)CC(C)(C)C ZINC000001587690 342704667 /nfs/dbraw/zinc/70/46/67/342704667.db2.gz SUCPTJIDWIPYDE-UHFFFAOYSA-N 0 0 214.393 4.534 40 0 BJABRN CC(=O)C1(C)CCC(CCCC(C)C)CC1 ZINC000001589959 383909173 /nfs/dbraw/zinc/90/91/73/383909173.db2.gz DESVDQGIRJKIJB-UHFFFAOYSA-N 0 0 224.388 4.598 40 0 BJABRN c1oc(-c2ccccc2)cc1-c1ccccc1 ZINC000001594675 183382431 /nfs/dbraw/zinc/38/24/31/183382431.db2.gz UQJDIUAEJBVXMV-UHFFFAOYSA-N 0 0 220.271 4.614 40 0 in-vitro BJABRN C(CC1CCCCC1)OCCC1CCCCC1 ZINC000001596177 322810396 /nfs/dbraw/zinc/81/03/96/322810396.db2.gz JRHMBFSBENDSHJ-UHFFFAOYSA-N 0 0 238.415 4.944 40 0 BJABRN c1csc(CNc2cccc3ccccc32)c1 ZINC000001596761 342705062 /nfs/dbraw/zinc/70/50/62/342705062.db2.gz CNZLEPDJBNHTQV-UHFFFAOYSA-N 0 0 239.343 4.513 40 0 BJABRN Cc1cc2c(c3ccccc13)Cc1ccccc1-2 ZINC000001597683 178283640 /nfs/dbraw/zinc/28/36/40/178283640.db2.gz DMOYXRNNSMGSHQ-UHFFFAOYSA-N 0 0 230.310 4.719 40 0 BJABRN c1c(-c2ccccc2)cn2cc3ccccc3cc12 ZINC000001598318 183379232 /nfs/dbraw/zinc/37/92/32/183379232.db2.gz MASRESVGINTDCD-UHFFFAOYSA-N 0 0 243.309 4.760 40 0 BJABRN CCCCOC(c1ccccc1)c1ccccc1 ZINC000001600079 383909648 /nfs/dbraw/zinc/90/96/48/383909648.db2.gz OPTKPWZSFJTLKB-UHFFFAOYSA-N 0 0 240.346 4.593 40 0 BJABRN COCc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000001600788 174621348 /nfs/dbraw/zinc/62/13/48/174621348.db2.gz XRUOGYATRQQQLT-UHFFFAOYSA-N 0 0 234.383 4.547 40 0 BJABRN Clc1cccc2c1Nc1ccccc1S2 ZINC000001604468 357001968 /nfs/dbraw/zinc/00/19/68/357001968.db2.gz TUZVTRCMDIUEBE-UHFFFAOYSA-N 0 0 233.723 4.548 40 0 BJABRN c1ccc2cc3c(cc2c1)Nc1ccccc1N3 ZINC000001606502 183451103 /nfs/dbraw/zinc/45/11/03/183451103.db2.gz OOVVBDPQJDURKE-UHFFFAOYSA-N 0 0 232.286 4.640 40 0 BJABRN Oc1c(Cl)cc(Cl)cc1C1CCCCC1 ZINC000001621238 188334862 /nfs/dbraw/zinc/33/48/62/188334862.db2.gz SFOQFDXYGLDALW-UHFFFAOYSA-N 0 0 245.149 4.747 40 0 BJABRN CCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000001648234 342707135 /nfs/dbraw/zinc/70/71/35/342707135.db2.gz BNCIXFRSNPPDBZ-UHFFFAOYSA-N 0 0 234.383 4.550 40 0 BJABRN Cc1cccc(Cc2ccccc2Cl)c1C ZINC000001654258 190972920 /nfs/dbraw/zinc/97/29/20/190972920.db2.gz WOWZYLMXIWMDER-UHFFFAOYSA-N 0 0 230.738 4.548 40 0 BJABRN CC(=O)c1cc(C(C)C)cc(CCC(C)C)c1C ZINC000001656099 383917801 /nfs/dbraw/zinc/91/78/01/383917801.db2.gz DEONIQUGQKSVKQ-UHFFFAOYSA-N 0 0 246.394 4.910 40 0 BJABRN Clc1ccc(Nc2ccccc2Cl)cc1 ZINC000001657213 342707410 /nfs/dbraw/zinc/70/74/10/342707410.db2.gz XZZZRGWLHPLMQD-UHFFFAOYSA-N 0 0 238.117 4.737 40 0 BJABRN Clc1c(-c2ccccc2)cnc2ccccc12 ZINC000001661502 180574127 /nfs/dbraw/zinc/57/41/27/180574127.db2.gz XMMDHTGEXKLBFV-UHFFFAOYSA-N 0 0 239.705 4.555 40 0 BJABRN Cc1cccc(C)c1SCc1ccccc1 ZINC000001662630 179049553 /nfs/dbraw/zinc/04/95/53/179049553.db2.gz NMZWNQXFEKFFKF-UHFFFAOYSA-N 0 0 228.360 4.596 40 0 BJABRN Clc1ccc(C2=CCCc3ccccc32)cc1 ZINC000001665251 342707468 /nfs/dbraw/zinc/70/74/68/342707468.db2.gz RSYUQIXURNGOID-UHFFFAOYSA-N 0 0 240.733 4.718 40 0 BJABRN c1ccc2c(c1)sc1cc3c(cc12)CCCC3 ZINC000001665633 383918636 /nfs/dbraw/zinc/91/86/36/383918636.db2.gz PHIITTUHUJODBZ-UHFFFAOYSA-N 0 0 238.355 4.933 40 0 BJABRN Clc1ccc(Nc2ccc(Cl)cc2)cc1 ZINC000001665666 180583605 /nfs/dbraw/zinc/58/36/05/180583605.db2.gz PTHWAPQEXRZRJW-UHFFFAOYSA-N 0 0 238.117 4.737 40 0 BJABRN CCCCCCSc1ccc(C)cc1 ZINC000001666942 342707482 /nfs/dbraw/zinc/70/74/82/342707482.db2.gz UDVNNGADKKZXFY-UHFFFAOYSA-N 0 0 208.370 4.667 40 0 BJABRN Cc1ccc2c(c1)Nc1ccc(C)cc1C2(C)C ZINC000001669552 342707757 /nfs/dbraw/zinc/70/77/57/342707757.db2.gz HJKHLTFWVJURCY-UHFFFAOYSA-N 0 0 237.346 4.686 40 0 BJABRN c1ccc(Oc2cccc3ccccc32)cc1 ZINC000001669779 383918232 /nfs/dbraw/zinc/91/82/32/383918232.db2.gz DABOOAVTBIRGHP-UHFFFAOYSA-N 0 0 220.271 4.632 40 0 BJABRN COc1ccc(Nc2cccc3ccccc32)cc1 ZINC000001671871 188274063 /nfs/dbraw/zinc/27/40/63/188274063.db2.gz VLGBIQYKSUTUBX-UHFFFAOYSA-N 0 0 249.313 4.592 40 0 BJABRN Cc1ccc(-c2cssc2=S)cc1 ZINC000001672033 178331585 /nfs/dbraw/zinc/33/15/85/178331585.db2.gz WZSFCQCPPNROON-UHFFFAOYSA-N 0 0 224.375 4.515 40 0 BJABRN CCSC(SCC)c1ccc(Cl)cc1 ZINC000001672778 170624865 /nfs/dbraw/zinc/62/48/65/170624865.db2.gz AWCZABAORFIGSK-UHFFFAOYSA-N 0 0 246.828 4.845 40 0 BJABRN CCCCC(CCCC)c1cccnc1 ZINC000001675482 346465444 /nfs/dbraw/zinc/46/54/44/346465444.db2.gz FUUANNGOPVMRDI-UHFFFAOYSA-N 0 0 205.345 4.546 40 0 BJABRN CC1=CC[C@]2(C)CCCC(C)(C)[C@]23C[C@H]13 ZINC000001676973 168122388 /nfs/dbraw/zinc/12/23/88/168122388.db2.gz WXQGPFZDVCRBME-VHDGCEQUSA-N 0 0 204.357 4.559 40 0 BJABRN Oc1cccc(-c2ccc(-c3ccccc3)cc2)c1 ZINC000001679153 183285818 /nfs/dbraw/zinc/28/58/18/183285818.db2.gz OUZCTPSNVFMYOR-UHFFFAOYSA-N 0 0 246.309 4.726 40 0 BJABRN CCCCCC(O)(CCC)CCCCC ZINC000001680015 168644217 /nfs/dbraw/zinc/64/42/17/168644217.db2.gz BINXLVUZMUPJIW-UHFFFAOYSA-N 0 0 214.393 4.678 40 0 BJABRN c1ccc2c(c1)cccc2C1=CCCCC1 ZINC000001680851 187301732 /nfs/dbraw/zinc/30/17/32/187301732.db2.gz JDPSNAPGULGULM-UHFFFAOYSA-N 0 0 208.304 4.797 40 0 BJABRN CCCCC[C@]1(C)OC[C@@H](CC)[C@H](CCC)O1 ZINC000001681919 342708831 /nfs/dbraw/zinc/70/88/31/342708831.db2.gz DEBOPJTZGINPJQ-QLFBSQMISA-N 0 0 242.403 4.525 40 0 BJABRN CCCCCCC1(C)OCC(CC)(CC)CO1 ZINC000001682270 168647286 /nfs/dbraw/zinc/64/72/86/168647286.db2.gz HRKNMDHOLDSNDF-UHFFFAOYSA-N 0 0 242.403 4.526 40 0 BJABRN Fc1ccc(Nc2ccc3ccccc3c2)cc1 ZINC000001682847 342708656 /nfs/dbraw/zinc/70/86/56/342708656.db2.gz VYNBKDWROHXRAR-UHFFFAOYSA-N 0 0 237.277 4.723 40 0 BJABRN CN1c2ccccc2Oc2ccc3ccccc3c21 ZINC000001684073 132314425 /nfs/dbraw/zinc/31/44/25/132314425.db2.gz KWAXNNFIJJCSIZ-UHFFFAOYSA-N 0 0 247.297 4.713 40 0 BJABRN CC(C)c1ccccc1C1CCCCC1 ZINC000001685160 167640094 /nfs/dbraw/zinc/64/00/94/167640094.db2.gz UOLAMFQXDMTVDS-UHFFFAOYSA-N 0 0 202.341 4.858 40 0 BJABRN CCC1(c2ccc(C)cc2)CCCCC1 ZINC000001685161 342708937 /nfs/dbraw/zinc/70/89/37/342708937.db2.gz ROQUQLHYQUFQSL-UHFFFAOYSA-N 0 0 202.341 4.607 40 0 BJABRN CC(C)(CCc1ccccc1)c1ccccc1 ZINC000001685168 383922373 /nfs/dbraw/zinc/92/23/73/383922373.db2.gz RINORDAAAOQWBA-UHFFFAOYSA-N 0 0 224.347 4.597 40 0 BJABRN Cc1ccc2c(c1)CC[C@@H](c1ccccc1)S2 ZINC000001686381 342708894 /nfs/dbraw/zinc/70/88/94/342708894.db2.gz WYAUWGCLOUTYCW-HNNXBMFYSA-N 0 0 240.371 4.775 40 0 BJABRN Clc1ccc(C/C=C/c2ccccc2)cc1 ZINC000001686430 342709064 /nfs/dbraw/zinc/70/90/64/342709064.db2.gz FUXKMXILIPDZQP-QPJJXVBHSA-N 0 0 228.722 4.596 40 0 BJABRN Fc1ccc2c3c(cccc31)-c1ccccc1-2 ZINC000001687562 342709251 /nfs/dbraw/zinc/70/92/51/342709251.db2.gz HRHXURLOJRZDNK-UHFFFAOYSA-N 0 0 220.246 4.626 40 0 BJABRN c1ccc([C@@H]2CC[C@@H](c3ccccc3)C2)cc1 ZINC000001687878 383922566 /nfs/dbraw/zinc/92/25/66/383922566.db2.gz MZBHEALEHWQDKE-IAGOWNOFSA-N 0 0 222.331 4.738 40 0 BJABRN c1ccc([C@H]2CC[C@H](c3ccccc3)C2)cc1 ZINC000001687879 183431715 /nfs/dbraw/zinc/43/17/15/183431715.db2.gz MZBHEALEHWQDKE-IRXDYDNUSA-N 0 0 222.331 4.738 40 0 BJABRN Cc1ccc(C2=CC=C(c3ccccc3)C2)cc1 ZINC000001687882 178512473 /nfs/dbraw/zinc/51/24/73/178512473.db2.gz SBTSZWISTFQAHI-UHFFFAOYSA-N 0 0 232.326 4.866 40 0 BJABRN CCCC(=Cc1ccc(CC)cn1)CCC ZINC000001691549 342709416 /nfs/dbraw/zinc/70/94/16/342709416.db2.gz NETBNQKIKHQMEB-UHFFFAOYSA-N 0 0 217.356 4.628 40 0 BJABRN Cc1cc(-c2cc(C)sc2C)c(C)s1 ZINC000001692666 177680358 /nfs/dbraw/zinc/68/03/58/177680358.db2.gz GXOWGHLIASDJLF-UHFFFAOYSA-N 0 0 222.378 4.710 40 0 BJABRN CCCC[C@@H](CC)C(O)(CCC)CCC ZINC000001696910 342709837 /nfs/dbraw/zinc/70/98/37/342709837.db2.gz RCRJHXMKTSEIPR-CYBMUJFWSA-N 0 0 214.393 4.534 40 0 BJABRN CC(C)c1ccc(COC2CCCCC2)cc1 ZINC000001697150 342709750 /nfs/dbraw/zinc/70/97/50/342709750.db2.gz LQPBDONKURCZCG-UHFFFAOYSA-N 0 0 232.367 4.659 40 0 BJABRN CCCC[C@@H](CC)[C@@H](CO)c1cc(C)ccc1C ZINC000001697152 342709714 /nfs/dbraw/zinc/70/97/14/342709714.db2.gz WPLDHVCCZONQIH-NVXWUHKLSA-N 0 0 248.410 4.596 40 0 BJABRN CCCC[C@H](CC)[C@@H](CO)c1cc(C)ccc1C ZINC000001697153 169000604 /nfs/dbraw/zinc/00/06/04/169000604.db2.gz WPLDHVCCZONQIH-DOTOQJQBSA-N 0 0 248.410 4.596 40 0 BJABRN CCCC[C@@H](CC)[C@H](CO)c1cc(C)ccc1C ZINC000001697154 342709812 /nfs/dbraw/zinc/70/98/12/342709812.db2.gz WPLDHVCCZONQIH-WBVHZDCISA-N 0 0 248.410 4.596 40 0 BJABRN CCCC[C@H](CC)[C@H](CO)c1cc(C)ccc1C ZINC000001697155 169000783 /nfs/dbraw/zinc/00/07/83/169000783.db2.gz WPLDHVCCZONQIH-RDJZCZTQSA-N 0 0 248.410 4.596 40 0 BJABRN CC(C)(C)CC(C)(C)c1ccc(O)c(Cl)c1 ZINC000001700235 342709972 /nfs/dbraw/zinc/70/99/72/342709972.db2.gz CLYCAZNGUGDEBH-UHFFFAOYSA-N 0 0 240.774 4.759 40 0 BJABRN C[C@H]1CCCc2c1[nH]c1ccc3ccccc3c12 ZINC000001701057 177144396 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