smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2cc(CC[C@H](C)[C@@H]3SC(=O)NC3=O)ccc2c1 ZINC000026656267 202146409 /nfs/dbraw/zinc/14/64/09/202146409.db2.gz LTWRJTXVTNEKPC-ZBEGNZNMSA-N 0 2 329.421 3.769 1 0 EHAFLN CC1=NN(CCOc2ccc3c(c2)Sc2ccccc2N3)C(=O)C1 ZINC000027656635 202159014 /nfs/dbraw/zinc/15/90/14/202159014.db2.gz LFIHTKRASSOFIZ-UHFFFAOYSA-N 0 2 339.420 3.882 1 0 EHAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cc(C)nc(C)c3)cc21 ZINC000029414918 202187214 /nfs/dbraw/zinc/18/72/14/202187214.db2.gz RZCCYPFPALDTNG-UHFFFAOYSA-N 0 2 340.354 3.538 1 0 EHAFLN COc1ccc2cc(CC[C@@H](C)[C@H]3SC(=O)NC3=O)ccc2c1 ZINC000026656272 202146392 /nfs/dbraw/zinc/14/63/92/202146392.db2.gz LTWRJTXVTNEKPC-BDJLRTHQSA-N 0 2 329.421 3.769 1 0 EHAFLN CS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)[nH]1 ZINC000028220062 202166461 /nfs/dbraw/zinc/16/64/61/202166461.db2.gz RPMJUQDNSLWRAE-UHFFFAOYSA-N 0 2 332.812 3.801 1 0 EHAFLN CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)[nH]1 ZINC000028220062 202166464 /nfs/dbraw/zinc/16/64/64/202166464.db2.gz RPMJUQDNSLWRAE-UHFFFAOYSA-N 0 2 332.812 3.801 1 0 EHAFLN Cc1ccc(/C=C/Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1 ZINC000071340748 203094253 /nfs/dbraw/zinc/09/42/53/203094253.db2.gz BZVHOSNBTNCHKY-ONEGZZNKSA-N 0 2 337.350 3.861 1 0 EHAFLN O=c1c2c([nH]n1-c1ccc(Cl)cc1)-c1ccccc1[S@@](=O)C2 ZINC000100987293 204000397 /nfs/dbraw/zinc/00/03/97/204000397.db2.gz QQOODIYPXDKHTG-QFIPXVFZSA-N 0 2 330.796 3.520 1 0 EHAFLN Cc1[nH]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1ccccn1 ZINC000029233086 202183527 /nfs/dbraw/zinc/18/35/27/202183527.db2.gz GDUOPAZSSTZOHL-UHFFFAOYSA-N 0 2 347.296 3.503 1 0 EHAFLN CC(C)=CCc1cc(C(=O)C=C(O)c2ccc(O)cc2)c(O)cc1O ZINC000102943533 560050738 /nfs/dbraw/zinc/05/07/38/560050738.db2.gz VAWLLIOUAFRMHN-UHFFFAOYSA-N 0 2 340.375 3.768 1 0 biogenic,in-vitro EHAFLN CC1=NN(CCOc2ccc3c(c2)Nc2ccccc2S3)C(=O)C1 ZINC000027656818 202159106 /nfs/dbraw/zinc/15/91/06/202159106.db2.gz BPLZAZKFQLXARJ-UHFFFAOYSA-N 0 2 339.420 3.882 1 0 EHAFLN COc1cc(-c2ccc3ccccc3c2)ccc1[C@]1(C)OC(=O)NC1=O ZINC000071332906 203092093 /nfs/dbraw/zinc/09/20/93/203092093.db2.gz KVWWPJAEYKWOHZ-NRFANRHFSA-N 0 2 347.370 3.997 1 0 EHAFLN COc1cc(-c2ccc3ccccc3c2)ccc1[C@@]1(C)OC(=O)NC1=O ZINC000071332908 203093002 /nfs/dbraw/zinc/09/30/02/203093002.db2.gz KVWWPJAEYKWOHZ-OAQYLSRUSA-N 0 2 347.370 3.997 1 0 EHAFLN COc1cc2[nH]c(=S)n(CC(C)(C)C)c(=O)c2cc1-c1cnco1 ZINC000028130323 202166085 /nfs/dbraw/zinc/16/60/85/202166085.db2.gz IVGQMXRNGJSDEN-UHFFFAOYSA-N 0 2 345.424 3.769 1 0 EHAFLN CC(C)(C)c1cc(C[C@H]2SC(=O)NC2=O)cc(C(C)(C)C)c1O ZINC000033968825 202271556 /nfs/dbraw/zinc/27/15/56/202271556.db2.gz QDYYSPGKYXWGSL-CYBMUJFWSA-N 0 2 335.469 3.881 1 0 EHAFLN Cc1cncc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)c1 ZINC000026573153 202145047 /nfs/dbraw/zinc/14/50/47/202145047.db2.gz XPZCBEDYVOZMSZ-UHFFFAOYSA-N 0 2 338.338 3.544 1 0 EHAFLN Cc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cn1 ZINC000026509228 202145796 /nfs/dbraw/zinc/14/57/96/202145796.db2.gz RKKQRMRDSANAMZ-UHFFFAOYSA-N 0 2 338.338 3.544 1 0 EHAFLN CC1([C@@H]2Cc3cc(C[C@@H]4SC(=O)NC4=O)ccc3O2)CCCCC1 ZINC000026953168 202150627 /nfs/dbraw/zinc/15/06/27/202150627.db2.gz ZLMTUWOFDPKKQN-HOTGVXAUSA-N 0 2 345.464 3.855 1 0 EHAFLN O=c1cc(-c2cccc(Br)c2)oc2cc(O)cc(O)c12 ZINC000028364536 202170596 /nfs/dbraw/zinc/17/05/96/202170596.db2.gz LQUWHSYVFIZOEA-UHFFFAOYSA-N 0 2 333.137 3.634 1 0 EHAFLN O=c1cc(O)cc2oc(-c3cccc(Br)c3)cc(O)c1-2 ZINC000028364536 202170599 /nfs/dbraw/zinc/17/05/99/202170599.db2.gz LQUWHSYVFIZOEA-UHFFFAOYSA-N 0 2 333.137 3.634 1 0 EHAFLN COc1cc2oc3c(c(O)c-2c(=O)c1C)-c1ccccc1O[C@H]3OC ZINC000034206525 202273095 /nfs/dbraw/zinc/27/30/95/202273095.db2.gz SRHRAINFNPVRDF-LJQANCHMSA-N 0 2 340.331 3.520 1 0 EHAFLN Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1C ZINC000103266646 204070849 /nfs/dbraw/zinc/07/08/49/204070849.db2.gz WXXURXCYKRMJTM-UHFFFAOYSA-N 0 2 345.346 3.704 1 0 EHAFLN O=c1cc(CSc2cccc(F)c2F)nc2c3c([nH]n21)CCCC3 ZINC000103224613 219272459 /nfs/dbraw/zinc/27/24/59/219272459.db2.gz WBCACOLJVAATMU-UHFFFAOYSA-N 0 2 347.390 3.884 1 0 EHAFLN C[C@@]1(O)OC[C@]23CC[C@H]4[C@@H](CC[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]2CC[C@H]13 ZINC000098054852 219074609 /nfs/dbraw/zinc/07/46/09/219074609.db2.gz OPBWRTJTMOOQDF-WAXVQEINSA-N 0 2 334.500 3.725 1 0 EHAFLN C[C@H](Cn1c(O)cc(=O)n(C2CCCC2)c1=O)c1cccc(Cl)c1 ZINC000101678016 219155259 /nfs/dbraw/zinc/15/52/59/219155259.db2.gz WMPUQAUODFPTRQ-GFCCVEGCSA-N 0 2 348.830 3.567 1 0 EHAFLN C[C@H](Cn1c(=O)cc(O)n(C2CCCC2)c1=O)c1cccc(Cl)c1 ZINC000101678016 219155262 /nfs/dbraw/zinc/15/52/62/219155262.db2.gz WMPUQAUODFPTRQ-GFCCVEGCSA-N 0 2 348.830 3.567 1 0 EHAFLN COc1cc(-c2oc3cc(=O)cc(O)c-3cc2OC)cc(OC)c1O ZINC000095913675 291002393 /nfs/dbraw/zinc/00/23/93/291002393.db2.gz GXYSHDPUDFPNHL-UHFFFAOYSA-O 0 2 345.327 3.524 1 0 biogenic,in-vitro EHAFLN Cc1nnc(S[C@H](C(=O)c2ccccc2)c2ccccc2)[nH]c1=O ZINC000018157762 211985083 /nfs/dbraw/zinc/98/50/83/211985083.db2.gz LEYVNKNHPAZMFW-INIZCTEOSA-N 0 2 337.404 3.602 3 0 EHAFLN CCCCc1c(O)c2cccnc2n(-c2ccc(C(C)=O)cc2)c1=O ZINC000101473437 219128546 /nfs/dbraw/zinc/12/85/46/219128546.db2.gz WCEMXXZUZJFCNQ-UHFFFAOYSA-N 0 2 336.391 3.637 1 0 EHAFLN O=S(=O)([O-])c1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000031871081 212754726 /nfs/dbraw/zinc/75/47/26/212754726.db2.gz SJQXBEPEPCAVEI-UHFFFAOYSA-N 0 2 334.784 3.879 1 0 EHAFLN Cc1cc(C)cc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1 ZINC000103266642 219279482 /nfs/dbraw/zinc/27/94/82/219279482.db2.gz ZSJUWFAOKZZZMO-UHFFFAOYSA-N 0 2 345.346 3.704 1 0 EHAFLN COc1c(OC(C)C)cc(=O)c2c(O)cc(-c3ccc(O)cc3)oc1-2 ZINC000103208068 219270755 /nfs/dbraw/zinc/27/07/55/219270755.db2.gz OBNGERGWZDHLKG-UHFFFAOYSA-N 0 2 342.347 3.667 1 0 EHAFLN COC1OC(=O)C=C1[C@@H](O)C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]21 ZINC000035270864 213017284 /nfs/dbraw/zinc/01/72/84/213017284.db2.gz XBAWZHGXCOFTIQ-DFZZAROHSA-N 0 2 348.483 3.992 1 0 EHAFLN O=S(=O)(c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(F)F ZINC000040505269 213325861 /nfs/dbraw/zinc/32/58/61/213325861.db2.gz LMJBWRFOPVSTII-UHFFFAOYSA-N 0 2 334.347 3.740 1 0 EHAFLN Cc1ccc(-n2cc[nH+]c2)cc1[C@H](O)c1c(C)cc(C(=O)[O-])cc1C ZINC000005116280 210392671 /nfs/dbraw/zinc/39/26/71/210392671.db2.gz QSAHHFJAWATNBG-IBGZPJMESA-N 0 2 336.391 3.577 1 0 EHAFLN COc1ccc2nc(-n3[nH]c(C)c(-c4ccccc4)c3=O)sc2c1 ZINC000073240078 216368120 /nfs/dbraw/zinc/36/81/20/216368120.db2.gz RALCRXDVOUCQCT-UHFFFAOYSA-N 0 2 337.404 3.759 1 0 EHAFLN S=C(Nc1ccc(Br)cn1)N[C@@H]1C[C@@H]1c1ccccc1 ZINC000014943866 581099737 /nfs/dbraw/zinc/09/97/37/581099737.db2.gz WDYJSZQUBJOQCI-CHWSQXEVSA-N 0 2 348.269 3.687 1 0 EHAFLN COc1c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c(C(C)C)c1O ZINC000085633040 291001254 /nfs/dbraw/zinc/00/12/54/291001254.db2.gz YZXOGQNVFAWBQA-UHFFFAOYSA-N 0 2 342.347 3.709 1 0 biogenic,in-vitro EHAFLN CCCCc1c(O)c2cc3c(nc2n(-c2ccccc2)c1=O)CCC3 ZINC000100817487 219107831 /nfs/dbraw/zinc/10/78/31/219107831.db2.gz KARDGGPWNNEOTL-UHFFFAOYSA-N 0 2 334.419 3.923 1 0 EHAFLN O=c1cc(O)c(-c2cccnc2)c2oc(-c3ccccc3)cc(O)c1-2 ZINC000072118049 216012830 /nfs/dbraw/zinc/01/28/30/216012830.db2.gz RQGMCSGTLHPVCO-UHFFFAOYSA-N 0 2 331.327 3.933 1 0 EHAFLN O=c1cc(-c2ccccc2)oc2c1c(O)cc(O)c2-c1cccnc1 ZINC000072118049 216012832 /nfs/dbraw/zinc/01/28/32/216012832.db2.gz RQGMCSGTLHPVCO-UHFFFAOYSA-N 0 2 331.327 3.933 1 0 EHAFLN Cc1cc(O)cc2oc(C)c(-c3cnn(-c4ccccc4)c3)c(=O)c12 ZINC000004339487 210174214 /nfs/dbraw/zinc/17/42/14/210174214.db2.gz XKMLBTUHJWBHIF-UHFFFAOYSA-N 0 2 332.359 3.968 3 0 EHAFLN O=C([O-])c1cn2c(cc(Cl)c3ccc(Br)cc32)[nH+]1 ZINC000039281651 213232616 /nfs/dbraw/zinc/23/26/16/213232616.db2.gz JWTBCVUMWAOWGF-UHFFFAOYSA-N 0 2 325.549 3.602 1 0 EHAFLN Cc1ccc(-n2cc[nH+]c2)cc1[C@@H](O)c1c(C)cc(C(=O)[O-])cc1C ZINC000005116283 210392890 /nfs/dbraw/zinc/39/28/90/210392890.db2.gz QSAHHFJAWATNBG-LJQANCHMSA-N 0 2 336.391 3.577 1 0 EHAFLN O=C(O)c1cn(Cc2ccc3ccccc3c2)c2ccccc2c1=O ZINC000066080392 215008064 /nfs/dbraw/zinc/00/80/64/215008064.db2.gz WNLHKNNCQPPAHT-UHFFFAOYSA-N 0 2 329.355 3.901 1 0 EHAFLN O=c1c2c([nH]n1-c1ccc(Cl)cc1)-c1ccccc1[S@](=O)C2 ZINC000100987289 219112885 /nfs/dbraw/zinc/11/28/85/219112885.db2.gz QQOODIYPXDKHTG-JOCHJYFZSA-N 0 2 330.796 3.520 1 0 EHAFLN CC(C)(C)Nc1cc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C ZINC000005950356 210565722 /nfs/dbraw/zinc/56/57/22/210565722.db2.gz NSQRLZNSMOWYJY-UHFFFAOYSA-N 0 2 334.391 3.804 1 0 EHAFLN O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2n[nH]nc2c1O ZINC000036185171 213075506 /nfs/dbraw/zinc/07/55/06/213075506.db2.gz LUTKBALCXDXCTB-UHFFFAOYSA-N 0 2 346.346 3.708 1 0 EHAFLN C[C@@H](Cn1c(O)cc(=O)n(C2CCCC2)c1=O)c1cccc(Cl)c1 ZINC000101678011 219154947 /nfs/dbraw/zinc/15/49/47/219154947.db2.gz WMPUQAUODFPTRQ-LBPRGKRZSA-N 0 2 348.830 3.567 1 0 EHAFLN C[C@@H](Cn1c(=O)cc(O)n(C2CCCC2)c1=O)c1cccc(Cl)c1 ZINC000101678011 219154950 /nfs/dbraw/zinc/15/49/50/219154950.db2.gz WMPUQAUODFPTRQ-LBPRGKRZSA-N 0 2 348.830 3.567 1 0 EHAFLN O=c1cc(O)c(-c2ccncc2)c2oc(-c3ccccc3)cc(O)c1-2 ZINC000072119017 216012345 /nfs/dbraw/zinc/01/23/45/216012345.db2.gz NDRNJMYHGVBPRY-UHFFFAOYSA-N 0 2 331.327 3.933 1 0 EHAFLN O=c1cc(-c2ccccc2)oc2c1c(O)cc(O)c2-c1ccncc1 ZINC000072119017 216012349 /nfs/dbraw/zinc/01/23/49/216012349.db2.gz NDRNJMYHGVBPRY-UHFFFAOYSA-N 0 2 331.327 3.933 1 0 EHAFLN