smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2C(=O)[O-])s1 ZINC000386408859 972051176 /nfs/dbraw/zinc/05/11/76/972051176.db2.gz XITNYGSQPBAFHT-UHFFFAOYSA-N -1 2 327.383 2.570 20 10 EFCDLM OCC[C@H]1CCC[N@H+](Cc2cc(F)cc(Br)c2O)C1 ZINC001235303158 1111732182 /nfs/dbraw/zinc/73/21/82/1111732182.db2.gz LPAAPHDELUZUSW-SNVBAGLBSA-N -1 2 332.213 2.888 20 10 EFCDLM CC1(C)CC[N@H+](Cc2c(O)ccc3ccccc32)CCS1(=O)=O ZINC000193380052 240102436 /nfs/dbraw/zinc/10/24/36/240102436.db2.gz OBCRVFLHNFQQKF-UHFFFAOYSA-N -1 2 333.453 2.945 20 10 EFCDLM CCCOc1ccc(C[N@@H+]2C[C@H](OC)C[C@H]2c2nnc(C)[nH]2)c(O)c1 ZINC000284691111 474725358 /nfs/dbraw/zinc/72/53/58/474725358.db2.gz ZBBFMFCFNNYERF-CVEARBPZSA-N -1 2 346.431 2.570 20 10 EFCDLM CC(C)CN1CC[C@@]2(CCC[N@H+]2Cc2cc(F)c(F)cc2O)C1=O ZINC001273378872 1269276933 /nfs/dbraw/zinc/27/69/33/1269276933.db2.gz QKIDDKVEMGAMBP-SFHVURJKSA-N -1 2 338.398 2.893 20 10 EFCDLM C[N@@H+](CC(=O)NCc1ccco1)Cc1cc(Cl)c(F)cc1O ZINC000816482760 1288153957 /nfs/dbraw/zinc/15/39/57/1288153957.db2.gz SBCBRYDPKICZIC-UHFFFAOYSA-N -1 2 326.755 2.526 20 10 EFCDLM C[C@@H]1OCC[C@@]12C[N@H+](Cc1ccc(Br)cc1O)CCO2 ZINC000825738653 1290263330 /nfs/dbraw/zinc/26/33/30/1290263330.db2.gz RDEFZAXHVNPFPN-XHDPSFHLSA-N -1 2 342.233 2.535 20 10 EFCDLM CCO[C@@H]1C[N@H+](Cc2c(O)ccc(F)c2Cl)[C@@H]2CCCO[C@H]12 ZINC001237121353 1313590687 /nfs/dbraw/zinc/59/06/87/1313590687.db2.gz DMEOUYWRBPMQPL-XPKDYRNWSA-N -1 2 329.799 2.953 20 10 EFCDLM O=C(N1CC[NH+](Cc2ccc3ccccc3c2O)CC1)C(F)(F)F ZINC001231879690 1312579792 /nfs/dbraw/zinc/57/97/92/1312579792.db2.gz NWJNCBSJJANHOA-UHFFFAOYSA-N -1 2 338.329 2.752 20 10 EFCDLM O=S1(=O)CC[C@H](CF)C12C[NH+](Cc1ccc3ccccc3c1O)C2 ZINC001231880249 1312579972 /nfs/dbraw/zinc/57/99/72/1312579972.db2.gz AJWDDHRGZNWWAU-OAHLLOKOSA-N -1 2 349.427 2.504 20 10 EFCDLM Cc1cnc(C)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])n1 ZINC001251384539 1315344600 /nfs/dbraw/zinc/34/46/00/1315344600.db2.gz WSWVTOCIAGTLRK-UHFFFAOYSA-N -1 2 348.211 2.907 20 10 EFCDLM CCc1cnc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cn1 ZINC001251389700 1315345138 /nfs/dbraw/zinc/34/51/38/1315345138.db2.gz CPVDYDPFQYSNHS-UHFFFAOYSA-N -1 2 348.211 2.852 20 10 EFCDLM Cc1ccnnc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC001251394365 1315345313 /nfs/dbraw/zinc/34/53/13/1315345313.db2.gz KJDBETOIGCBVMS-UHFFFAOYSA-N -1 2 334.184 2.598 20 10 EFCDLM O=S(=O)(Nc1cscn1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251394628 1315345465 /nfs/dbraw/zinc/34/54/65/1315345465.db2.gz QXMXOLKLYMHHPT-UHFFFAOYSA-N -1 2 325.198 2.956 20 10 EFCDLM Cc1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])nc(C)n1 ZINC001251384626 1315345512 /nfs/dbraw/zinc/34/55/12/1315345512.db2.gz ZWUCBOUTEUTQFC-UHFFFAOYSA-N -1 2 348.211 2.907 20 10 EFCDLM O=S(=O)(Nc1cnsc1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251394692 1315345720 /nfs/dbraw/zinc/34/57/20/1315345720.db2.gz SXLQYKGUQWSVNL-UHFFFAOYSA-N -1 2 325.198 2.956 20 10 EFCDLM Cc1ncncc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC001251390276 1315345678 /nfs/dbraw/zinc/34/56/78/1315345678.db2.gz WBDVFVDBANHMTH-UHFFFAOYSA-N -1 2 334.184 2.598 20 10 EFCDLM COC(=O)[C@H]1CC[N@@H+](Cc2cc(Br)cc(F)c2O)[C@H]1C ZINC000894539126 722775959 /nfs/dbraw/zinc/77/59/59/722775959.db2.gz YCBLYCBKMLGDOV-KWQFWETISA-N -1 2 346.196 2.677 20 10 EFCDLM COC(=O)[C@H]1CC[N@@H+](Cc2cc(Br)cc(F)c2O)[C@@H]1C ZINC000894539124 722775969 /nfs/dbraw/zinc/77/59/69/722775969.db2.gz YCBLYCBKMLGDOV-KCJUWKMLSA-N -1 2 346.196 2.677 20 10 EFCDLM OCC[C@@H]1CCC[N@H+](Cc2cc(F)cc(Br)c2O)C1 ZINC001235303156 1111731987 /nfs/dbraw/zinc/73/19/87/1111731987.db2.gz LPAAPHDELUZUSW-JTQLQIEISA-N -1 2 332.213 2.888 20 10 EFCDLM CC(=O)c1cc(F)cc(C[N@@H+]2CC[C@@H](Oc3cc[nH+]cc3)C2)c1O ZINC000131843792 472697291 /nfs/dbraw/zinc/69/72/91/472697291.db2.gz UEFOTFGNRLVJBW-MRXNPFEDSA-N -1 2 330.359 2.782 20 10 EFCDLM COC(=O)C[N@@H+](CCOC1CCC1)Cc1cc(Cl)ccc1O ZINC000287715676 473742258 /nfs/dbraw/zinc/74/22/58/473742258.db2.gz JXRDHTUKKSAUEN-UHFFFAOYSA-N -1 2 327.808 2.590 20 10 EFCDLM CC(=O)c1cc(Cl)cc(C[NH2+][C@@H](c2nncn2C)C(C)C)c1O ZINC000285309188 474966879 /nfs/dbraw/zinc/96/68/79/474966879.db2.gz HYDJHQRAZNFWRX-CQSZACIVSA-N -1 2 336.823 2.864 20 10 EFCDLM Oc1ccc(Cl)c(F)c1C[N@@H+]1CCOC2(CCOCC2)CC1 ZINC000370636591 476906959 /nfs/dbraw/zinc/90/69/59/476906959.db2.gz UEVSQGIIBHIUIU-UHFFFAOYSA-N -1 2 329.799 2.956 20 10 EFCDLM CC(C)CN1CC[C@]2(CCC[N@H+]2Cc2cc(F)c(F)cc2O)C1=O ZINC001273378870 1269276627 /nfs/dbraw/zinc/27/66/27/1269276627.db2.gz QKIDDKVEMGAMBP-GOSISDBHSA-N -1 2 338.398 2.893 20 10 EFCDLM COc1cc(O)c(C[N@H+](C)Cc2ccon2)cc1Br ZINC001233140711 1312865213 /nfs/dbraw/zinc/86/52/13/1312865213.db2.gz SAZRBMYIVBZKBJ-UHFFFAOYSA-N -1 2 327.178 2.783 20 10 EFCDLM CN1C[C@@]2(CC1=O)CCCC[N@H+]2Cc1c(O)ccc(F)c1Cl ZINC001237122111 1313590087 /nfs/dbraw/zinc/59/00/87/1313590087.db2.gz RXTRUPQGOZVSAY-INIZCTEOSA-N -1 2 326.799 2.772 20 10 EFCDLM Oc1c(I)cccc1C[N@H+]1CCC[C@@H]2C[C@@H]21 ZINC001237783331 1313704828 /nfs/dbraw/zinc/70/48/28/1313704828.db2.gz KCUHCUIYGHJMAM-SKDRFNHKSA-N -1 2 329.181 2.981 20 10 EFCDLM COC[C@@H]1C[N@@H+](Cc2cc(F)c(Cl)cc2O)Cc2cn(C)nc21 ZINC001237939139 1313734070 /nfs/dbraw/zinc/73/40/70/1313734070.db2.gz TUMGKENKUXDEOA-LBPRGKRZSA-N -1 2 339.798 2.664 20 10 EFCDLM CCCCCC1=NN([C@@](C)(Cc2ccc(O)c(O)c2)C(=O)[O-])C(=O)C1 ZINC001245943600 1314553031 /nfs/dbraw/zinc/55/30/31/1314553031.db2.gz LXCIGBCGWRHLLZ-SFHVURJKSA-N -1 2 348.399 2.775 20 10 EFCDLM CCn1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cn1 ZINC001251389838 1315345032 /nfs/dbraw/zinc/34/50/32/1315345032.db2.gz KPJBWGAYXBDXLR-UHFFFAOYSA-N -1 2 336.200 2.716 20 10 EFCDLM COc1ccncc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC001251389916 1315345570 /nfs/dbraw/zinc/34/55/70/1315345570.db2.gz OQCNWKIYYGNLRX-UHFFFAOYSA-N -1 2 349.195 2.903 20 10 EFCDLM Oc1c(F)cc(Br)cc1C[N@@H+]1CC[C@@](O)(C2CC2)C1 ZINC001331550987 1330851715 /nfs/dbraw/zinc/85/17/15/1330851715.db2.gz YIQDPBZOLCCPPT-AWEZNQCLSA-N -1 2 330.197 2.641 20 10 EFCDLM Cc1cc(S(=O)(=O)Nc2ccc(O)cc2C)sc1C(=O)[O-] ZINC000080357628 1109855671 /nfs/dbraw/zinc/85/56/71/1109855671.db2.gz PQEISTIOOLABOT-UHFFFAOYSA-N -1 2 327.383 2.570 20 10 EFCDLM Cc1cc(Br)cc(C[N@@H+]2CCC[C@](F)(CO)C2)c1O ZINC000289934166 474493115 /nfs/dbraw/zinc/49/31/15/474493115.db2.gz WPNFYCZZGMGULZ-CQSZACIVSA-N -1 2 332.213 2.760 20 10 EFCDLM NC(=O)C[C@@H]1CC[N@@H+](Cc2cc(Cl)cc(Br)c2O)C1 ZINC000708074381 1259577602 /nfs/dbraw/zinc/57/76/02/1259577602.db2.gz BEDSBPNDIVXHIX-QMMMGPOBSA-N -1 2 347.640 2.505 20 10 EFCDLM CSc1cc(O)ccc1NS(=O)(=O)c1cc(C(=O)[O-])oc1C ZINC000792702884 1279127076 /nfs/dbraw/zinc/12/70/76/1279127076.db2.gz HDDVPHYBOMNUEE-UHFFFAOYSA-N -1 2 343.382 2.515 20 10 EFCDLM COc1cncc(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c1 ZINC000799124738 1297732376 /nfs/dbraw/zinc/73/23/76/1297732376.db2.gz YNJXDWPRAPULPQ-UHFFFAOYSA-N -1 2 349.195 2.903 20 10 EFCDLM CN1C[C@]2(CC1=O)CCCC[N@H+]2Cc1c(O)ccc(F)c1Cl ZINC001237122113 1313589982 /nfs/dbraw/zinc/58/99/82/1313589982.db2.gz RXTRUPQGOZVSAY-MRXNPFEDSA-N -1 2 326.799 2.772 20 10 EFCDLM Cc1cc(CN2CCC[N@H+](Cc3cc(F)cc(F)c3O)CC2)no1 ZINC001331551803 1330851655 /nfs/dbraw/zinc/85/16/55/1330851655.db2.gz HRQVXTYTEPCXCR-UHFFFAOYSA-N -1 2 337.370 2.675 20 10 EFCDLM COC(=O)[C@@H]1CC[N@@H+](Cc2cc(Br)cc(F)c2O)[C@@H]1C ZINC000894539127 722776117 /nfs/dbraw/zinc/77/61/17/722776117.db2.gz YCBLYCBKMLGDOV-LDYMZIIASA-N -1 2 346.196 2.677 20 10 EFCDLM Cc1oc(C)c(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1C(=O)[O-] ZINC000389548045 972232357 /nfs/dbraw/zinc/23/23/57/972232357.db2.gz NDQMSWQZDIONOK-UHFFFAOYSA-N -1 2 345.760 2.754 20 10 EFCDLM CCc1cc(O)ccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000790416405 1277528117 /nfs/dbraw/zinc/52/81/17/1277528117.db2.gz WTIPGIRQCKYWOR-UHFFFAOYSA-N -1 2 327.383 2.515 20 10 EFCDLM O=[P@]([O-])(O)c1ccc(NCc2cc3ccccc3cc2O)cc1 ZINC001171407766 1283759694 /nfs/dbraw/zinc/75/96/94/1283759694.db2.gz WSIOTINXPSINBR-UHFFFAOYSA-N -1 2 329.292 2.961 20 10 EFCDLM O=[P@@]([O-])(O)c1ccc(NCc2cc3ccccc3cc2O)cc1 ZINC001171407766 1283759706 /nfs/dbraw/zinc/75/97/06/1283759706.db2.gz WSIOTINXPSINBR-UHFFFAOYSA-N -1 2 329.292 2.961 20 10 EFCDLM COc1cc(O)c(C[N@H+](C)Cc2ncccn2)cc1Br ZINC001233135649 1312863509 /nfs/dbraw/zinc/86/35/09/1312863509.db2.gz XDJQWDIGRIWFFQ-UHFFFAOYSA-N -1 2 338.205 2.585 20 10 EFCDLM COC(=O)CC[C@@H]1COCC[N@@H+]1Cc1ccc(C(F)(F)F)cc1O ZINC001233456203 1312936093 /nfs/dbraw/zinc/93/60/93/1312936093.db2.gz OEUHZEBIALIJSR-CYBMUJFWSA-N -1 2 347.333 2.565 20 10 EFCDLM COc1cc(O)c(C[N@@H+]2CCC[C@H]2C(C)=O)c(Br)c1 ZINC001237069110 1313581411 /nfs/dbraw/zinc/58/14/11/1313581411.db2.gz YWYXPHBCVHRSPR-ZDUSSCGKSA-N -1 2 328.206 2.717 20 10 EFCDLM CCO[C@@H]1C[N@@H+](Cc2cc(F)c(Cl)cc2O)[C@@H]2CCCO[C@H]12 ZINC001237938748 1313733784 /nfs/dbraw/zinc/73/37/84/1313733784.db2.gz OLABKBGZMZINED-BMFZPTHFSA-N -1 2 329.799 2.953 20 10 EFCDLM CC(C)(C)NC(=O)c1noc2c1C[N@H+](Cc1cc(F)ccc1O)CC2 ZINC001278254631 1313844153 /nfs/dbraw/zinc/84/41/53/1313844153.db2.gz CKEXLMUQGWLHII-UHFFFAOYSA-N -1 2 347.390 2.606 20 10 EFCDLM Cc1ncc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])nc1C ZINC001251394526 1315345331 /nfs/dbraw/zinc/34/53/31/1315345331.db2.gz ODGAKQGINRIFON-UHFFFAOYSA-N -1 2 348.211 2.907 20 10 EFCDLM C[C@@H]1C[N@H+](Cc2cc(F)c(F)cc2O)CC[C@@]1(O)C(F)(F)F ZINC001142508976 1106040340 /nfs/dbraw/zinc/04/03/40/1106040340.db2.gz RKORSPDHWYYOPJ-OQPBUACISA-N -1 2 325.277 2.806 20 10 EFCDLM COC[C@@H]1C[N@H+](Cc2cc(Br)cc(C)c2O)C[C@H](C)O1 ZINC000188361628 474071051 /nfs/dbraw/zinc/07/10/51/474071051.db2.gz YXDAQTSUKYQMTH-FZMZJTMJSA-N -1 2 344.249 2.699 20 10 EFCDLM C[C@H]1OCC[C@@]12C[N@H+](Cc1ccc(Br)cc1O)CCO2 ZINC000825738650 1290263376 /nfs/dbraw/zinc/26/33/76/1290263376.db2.gz RDEFZAXHVNPFPN-IAQYHMDHSA-N -1 2 342.233 2.535 20 10 EFCDLM O=S(=O)(Cc1noc2ccccc21)[N-]c1cc(F)c(O)cc1F ZINC001194098265 1293531219 /nfs/dbraw/zinc/53/12/19/1293531219.db2.gz AKLPHRQLANHRQS-UHFFFAOYSA-N -1 2 340.307 2.754 20 10 EFCDLM COc1ccc(C[N@H+]2C[C@@H]3COC[C@H](C2)C3(F)F)c(O)c1Cl ZINC001236805962 1313533097 /nfs/dbraw/zinc/53/30/97/1313533097.db2.gz IGANZAHZZGTZSU-PHIMTYICSA-N -1 2 333.762 2.768 20 10 EFCDLM Oc1c(Br)cc(Cl)cc1C[N@@H+]1C[C@@H]2COC[C@@H]2C1 ZINC000718157807 1300587985 /nfs/dbraw/zinc/58/79/85/1300587985.db2.gz WXZHRBFQUPAQGR-AOOOYVTPSA-N -1 2 332.625 2.886 20 10 EFCDLM CCOC(=O)[C@H]1C[N@@H+](Cc2cc(F)c(Cl)cc2O)CCS1 ZINC001237939366 1313734080 /nfs/dbraw/zinc/73/40/80/1313734080.db2.gz BIIFYUZAYNADMD-CYBMUJFWSA-N -1 2 333.812 2.665 20 10 EFCDLM CCOC(=O)C1=C(O)CC[N@H+](Cc2cc(Cl)c(C)cc2O)CC1 ZINC001231869346 1312578406 /nfs/dbraw/zinc/57/84/06/1312578406.db2.gz MDGHEVGPSMFTNC-CYBMUJFWSA-N -1 2 339.819 2.698 20 10 EFCDLM Cc1nsc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])n1 ZINC001251383804 1315344879 /nfs/dbraw/zinc/34/48/79/1315344879.db2.gz IHYZEGNCBHPBMI-UHFFFAOYSA-N -1 2 340.213 2.660 20 10 EFCDLM Cc1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])nn1C ZINC001251384158 1315344767 /nfs/dbraw/zinc/34/47/67/1315344767.db2.gz PEXDJJBDBCMEIP-UHFFFAOYSA-N -1 2 336.200 2.542 20 10 EFCDLM C[N@H+](Cc1cc(F)cc(F)c1O)[C@@H]1CCN(Cc2ccccc2)C1=O ZINC000894540751 722776254 /nfs/dbraw/zinc/77/62/54/722776254.db2.gz MWOSVTBNAPKKLF-QGZVFWFLSA-N -1 2 346.377 2.903 20 10 EFCDLM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(Cl)c(O)cc1F ZINC000808115665 978851707 /nfs/dbraw/zinc/85/17/07/978851707.db2.gz NKDBMPJPAKCYOA-UHFFFAOYSA-N -1 2 349.723 2.585 20 10 EFCDLM CCCOc1ccc(C[N@@H+](C)Cc2ncnn2CC(F)F)c(O)c1 ZINC000279011533 474955982 /nfs/dbraw/zinc/95/59/82/474955982.db2.gz LQURBRZHLZIAKP-UHFFFAOYSA-N -1 2 340.374 2.670 20 10 EFCDLM Cc1cc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)sc1C ZINC000773232910 581408118 /nfs/dbraw/zinc/40/81/18/581408118.db2.gz UMULBBQAORBGNF-UHFFFAOYSA-N -1 2 327.383 2.570 20 10 EFCDLM Cc1cnc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cn1 ZINC001251384182 1315344864 /nfs/dbraw/zinc/34/48/64/1315344864.db2.gz PYXIWSKXFMHMTE-UHFFFAOYSA-N -1 2 334.184 2.598 20 10 EFCDLM Cc1c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])ncn1C ZINC001251394725 1315345449 /nfs/dbraw/zinc/34/54/49/1315345449.db2.gz 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1315344498 /nfs/dbraw/zinc/34/44/98/1315344498.db2.gz DBZUPWWBLZICRS-UHFFFAOYSA-N -1 2 325.198 2.956 20 10 EFCDLM COC(=O)[C@@H]1CC[N@@H+](Cc2cc(Br)cc(F)c2O)[C@H]1C ZINC000894539123 722775918 /nfs/dbraw/zinc/77/59/18/722775918.db2.gz YCBLYCBKMLGDOV-GZMMTYOYSA-N -1 2 346.196 2.677 20 10 EFCDLM COC[C@@H]1C[N@H+](Cc2cc(Br)cc(C)c2O)C[C@@H](C)O1 ZINC000188361653 474070650 /nfs/dbraw/zinc/07/06/50/474070650.db2.gz YXDAQTSUKYQMTH-RISCZKNCSA-N -1 2 344.249 2.699 20 10 EFCDLM Oc1ccccc1C[N@@H+](Cc1nnc2n1CCCC2)C[C@@H]1CCCO1 ZINC000264724286 474104333 /nfs/dbraw/zinc/10/43/33/474104333.db2.gz POFRLTVVOFIRDZ-INIZCTEOSA-N -1 2 342.443 2.501 20 10 EFCDLM CC[C@@]12C[C@@H](CO1)[N@H+](Cc1cc(Br)c(OC)cc1O)C2 ZINC001233141011 1312864602 /nfs/dbraw/zinc/86/46/02/1312864602.db2.gz BXRYYLRVXKCUJI-NHYWBVRUSA-N -1 2 342.233 2.917 20 10 EFCDLM Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c(C)c(C)c1O ZINC000775291938 1291816232 /nfs/dbraw/zinc/81/62/32/1291816232.db2.gz SFYMRXQKQXSNSG-UHFFFAOYSA-N -1 2 341.410 2.878 20 10 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