smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[C@@](O)(CC(=O)[O-])c2cc(Br)cc(Cl)c2O1 ZINC000013456128 201896594 /nfs/dbraw/zinc/89/65/94/201896594.db2.gz DFSVVEGCHCEVPN-SREIQFSDSA-N -1 0 335.581 2.936 1 0 EFAFRM CN(C)C(=O)c1cccc(C(=O)c2ccc(Cl)cc2)c1C(=O)[O-] ZINC000013529983 201898976 /nfs/dbraw/zinc/89/89/76/201898976.db2.gz RCSXVGZNIDJSIJ-UHFFFAOYSA-N -1 0 331.755 2.971 1 0 EFAFRM COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(OC)c3o2)cc1OC ZINC000014645293 290982221 /nfs/dbraw/zinc/98/22/21/290982221.db2.gz YSSFBMRXSHCURK-UHFFFAOYSA-N -1 0 344.319 2.897 1 0 biogenic,in-vitro EFAFRM COc1ccc(Oc2cc(=O)c3c(O)c(OC)c([O-])cc3o2)cc1O ZINC000014811473 290982456 /nfs/dbraw/zinc/98/24/56/290982456.db2.gz MEVADFZPXVBPPE-UHFFFAOYSA-N -1 0 346.291 2.719 1 0 biogenic,in-vitro EFAFRM C[C@]12Cc3[nH]ccc3[C@]34C=CC[C@@H]5CC[C@@H]1CC(=C(C(=O)[O-])[C@@H]3O)[C@@]542 ZINC000085549008 290984756 /nfs/dbraw/zinc/98/47/56/290984756.db2.gz KODOXAYPIHVJQX-QGUMEOSJSA-N -1 0 336.411 2.733 1 0 biogenic,in-vitro EFAFRM N[C@@H]1C(c2ccccc2)=CC(c2ccccc2)=NN1CCCC(=O)[O-] ZINC000026497469 202144473 /nfs/dbraw/zinc/14/44/73/202144473.db2.gz HDILSFGWTFHHTK-FQEVSTJZSA-N -1 0 335.407 2.940 1 0 EFAFRM O=C([O-])c1cn(C2CC2)c2c(F)c(N3CCCC3)c(F)cc2c1=O ZINC000027526035 202155723 /nfs/dbraw/zinc/15/57/23/202155723.db2.gz ZGCGXRVILGQCMA-UHFFFAOYSA-N -1 0 334.322 2.913 1 0 EFAFRM CN(CC1=Nc2c(cc(N)[nH]c2=S)NC1)c1ccc(C(=O)[O-])cc1 ZINC000028014836 202164765 /nfs/dbraw/zinc/16/47/65/202164765.db2.gz SYSVIPZJVFVWNA-UHFFFAOYSA-N -1 0 343.412 2.659 1 0 EFAFRM O=C([O-])c1ccccc1NC(=O)COc1cc(F)c(F)cc1F ZINC000028643981 202173868 /nfs/dbraw/zinc/17/38/68/202173868.db2.gz FBHTWMXEDOABDF-UHFFFAOYSA-N -1 0 325.242 2.820 1 0 EFAFRM CC(C)(C)CC(=O)N1CCC[C@@H]1C(=O)Oc1ccccc1C(=O)[O-] ZINC000029337280 202184958 /nfs/dbraw/zinc/18/49/58/202184958.db2.gz UUMJWXBEZQCUMO-CYBMUJFWSA-N -1 0 333.384 2.717 1 0 EFAFRM O=C([O-])c1cccc(Nc2ncc3[nH]c(=O)n(-c4ccccc4)c3n2)c1 ZINC000029042761 202180289 /nfs/dbraw/zinc/18/02/89/202180289.db2.gz SRXFQJRCJAUZKO-UHFFFAOYSA-N -1 0 347.334 2.551 1 0 EFAFRM COc1ccccc1CC(=O)Nc1c([O-])c2ccccc2oc1=O ZINC000029125706 202181594 /nfs/dbraw/zinc/18/15/94/202181594.db2.gz NEVAHTKKRSDTSK-UHFFFAOYSA-N -1 0 325.320 2.688 1 0 EFAFRM O=C(Nc1ccc(F)cc1)C1=C([O-])[C@@H](CCc2ccccc2)NC1=O ZINC000029126951 202181694 /nfs/dbraw/zinc/18/16/94/202181694.db2.gz GDEJDXFNHSTNQW-OAHLLOKOSA-N -1 0 340.354 2.708 1 0 EFAFRM COc1cccc(-c2nc3cc4c(cc3c(O)c2C(=O)[O-])OCO4)c1 ZINC000031900482 202212030 /nfs/dbraw/zinc/21/20/30/202212030.db2.gz GFGLYGFOPPSPSV-UHFFFAOYSA-N -1 0 339.303 2.631 1 0 EFAFRM Nc1nc2c([C@@H](CC(=O)[O-])c3cccc(Cl)c3)c[nH]c2c(=O)[nH]1 ZINC000096347864 201376953 /nfs/dbraw/zinc/37/69/53/201376953.db2.gz YDWZQOZLILLLMU-VIFPVBQESA-N -1 0 332.747 2.506 1 0 EFAFRM O=C([N-][C@H]1CC(=O)c2csc(Br)c21)C(F)(F)F ZINC000001638246 201515412 /nfs/dbraw/zinc/51/54/12/201515412.db2.gz SYZHRDMXBWIMGW-BYPYZUCNSA-N -1 0 328.109 2.817 1 0 EFAFRM CO[C@H]1c2cccc3cccc(c23)[C@@H]1n1[n-]c(=O)n(C(C)(C)C)c1=O ZINC000005846862 201664876 /nfs/dbraw/zinc/66/48/76/201664876.db2.gz HGZOSQJTSVAWIO-HOTGVXAUSA-N -1 0 339.395 2.537 1 0 EFAFRM CC(=O)N[C@@H](CSC(=O)Nc1cccc2ccccc21)C(=O)[O-] ZINC000066251125 202882511 /nfs/dbraw/zinc/88/25/11/202882511.db2.gz BFYIEKGNSXHJRY-AWEZNQCLSA-N -1 0 332.381 2.694 1 0 EFAFRM O=C([O-])c1cn(Cc2ccc3n[nH]cc3c2)c2cccc(F)c2c1=O ZINC000071331718 203092562 /nfs/dbraw/zinc/09/25/62/203092562.db2.gz MXXTZXZLRZOUKF-UHFFFAOYSA-N -1 0 337.310 2.763 1 0 EFAFRM O=C([O-])[C@@H](Cc1ccc2cc(O)ccc2c1)NC(=O)c1ccccc1 ZINC000072177680 203182371 /nfs/dbraw/zinc/18/23/71/203182371.db2.gz SPOXXRUAHCDYBX-GOSISDBHSA-N -1 0 335.359 2.971 1 0 EFAFRM C[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)[O-])S(C)(=O)=O ZINC000073310241 203263365 /nfs/dbraw/zinc/26/33/65/203263365.db2.gz KLVDFUDHPIQNQQ-GOSISDBHSA-N -1 0 348.420 2.880 1 0 EFAFRM COc1ccc(C(=O)N[C@H](CCc2ccccc2)CC(=O)[O-])cc1 ZINC000073351392 203263938 /nfs/dbraw/zinc/26/39/38/203263938.db2.gz JXDNLTQTGSYCQZ-MRXNPFEDSA-N -1 0 327.380 2.901 1 0 EFAFRM COc1ccc(/C=C(/C(=O)[O-])c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000095592102 203764968 /nfs/dbraw/zinc/76/49/68/203764968.db2.gz XCLYQFKGPOBBOL-LFIBNONCSA-N -1 0 332.377 2.724 1 0 EFAFRM O=C(CCc1c(Cl)cccc1Cl)/N=c1\[n-]nc2n1CCS2 ZINC000096283746 203888580 /nfs/dbraw/zinc/88/85/80/203888580.db2.gz DJNXWSQAIXTYAO-UHFFFAOYSA-N -1 0 343.239 2.684 1 0 EFAFRM CN(C(=O)c1c([O-])c2cccc(F)c2n(C)c1=O)c1ccc(F)cc1 ZINC000101210948 204002278 /nfs/dbraw/zinc/00/22/78/204002278.db2.gz UBSUUHBNKNLWPE-UHFFFAOYSA-N -1 0 344.317 2.799 1 0 EFAFRM NC(=O)c1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)[O-])CC3)cc2)n1 ZINC000101581820 204013900 /nfs/dbraw/zinc/01/39/00/204013900.db2.gz AUECBVLPZXQSAX-BETUJISGSA-N -1 0 339.395 2.991 1 0 EFAFRM CC(C)OC(=O)c1ccsc1NC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-] ZINC000017072554 211954133 /nfs/dbraw/zinc/95/41/33/211954133.db2.gz NQPVOYYREUZKMI-LFSVMHDDSA-N -1 0 349.408 2.775 1 0 EFAFRM COc1ccc(OC)c([C@@H]2[C@H](C(=O)[O-])c3ccccc3C(=O)N2C)c1 ZINC000000211707 295182188 /nfs/dbraw/zinc/18/21/88/295182188.db2.gz BUJJOZAOVIXNIG-IAGOWNOFSA-N -1 0 341.363 2.699 3 0 EFAFRM COc1ccc(O)c(-c2coc3cc4c(c(O)c3c2=O)OCO4)c1 ZINC000095486137 560061572 /nfs/dbraw/zinc/06/15/72/560061572.db2.gz LBUWDVBKYGJEMF-UHFFFAOYSA-N -1 0 328.276 2.609 1 0 biogenic,in-vitro EFAFRM C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(-c4ccccc4)cc3)C[C@@H]12 ZINC000000968042 560180198 /nfs/dbraw/zinc/18/01/98/560180198.db2.gz ANDVEUKOOBWYKC-UUWFMWQGSA-N -1 0 349.386 2.761 1 0 in-vitro EFAFRM COc1ccc(-c2oc3cc([O-])c(OC)c(O)c3c(=O)c2O)cc1 ZINC000006411538 560205703 /nfs/dbraw/zinc/20/57/03/560205703.db2.gz MSLBFGWANLXSOK-UHFFFAOYSA-N -1 0 330.292 2.594 1 0 biogenic,in-vitro EFAFRM COc1ccccc1[N-]S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C ZINC000000182697 1335913333 /nfs/dbraw/zinc/91/33/33/1335913333.db2.gz NETXAUJXYLGNPC-SJKOYZFVSA-N -1 0 337.441 2.832 1 0 EFAFRM Cc1[n-]n(C)c(=O)c1C(=O)c1c(C)onc1-c1ccccc1Cl ZINC000100548658 219101864 /nfs/dbraw/zinc/10/18/64/219101864.db2.gz ZURZEWJXXMCGDW-UHFFFAOYSA-N -1 0 331.759 2.870 3 0 EFAFRM CC(=O)c1cccc(NC2=CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1 ZINC000101508732 219129557 /nfs/dbraw/zinc/12/95/57/219129557.db2.gz LDASXDBBYZNXIP-SNVBAGLBSA-N -1 0 339.351 2.562 1 0 EFAFRM CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])CC1 ZINC000101528500 219132038 /nfs/dbraw/zinc/13/20/38/219132038.db2.gz YVTJYTCSRICKKJ-UXLLHSPISA-N -1 0 333.428 2.967 1 0 EFAFRM O=C([O-])[C@H]1CC=C(Cl)C[C@@H]1C(=O)NC[C@@H]1OCCc2ccccc21 ZINC000004197582 210144367 /nfs/dbraw/zinc/14/43/67/210144367.db2.gz ZIPVWQKDALFCRB-JYJNAYRXSA-N -1 0 349.814 2.650 1 0 EFAFRM O=C([O-])c1ccccc1NC(=O)[C@@H]1CC(=O)O[C@@H]1c1ccccc1 ZINC000003646802 210070511 /nfs/dbraw/zinc/07/05/11/210070511.db2.gz BBUOYBXUQWXEAU-CZUORRHYSA-N -1 0 325.320 2.628 3 0 EFAFRM O=C([O-])c1csc(-n2nc(-c3ccccc3)c3c2CCOC3)n1 ZINC000103254773 219276586 /nfs/dbraw/zinc/27/65/86/219276586.db2.gz UHNJJGUHUWCDFR-UHFFFAOYSA-N -1 0 327.365 2.767 1 0 EFAFRM O=C1[N-]C(=O)/C(=C/c2ccc(-c3cc(=O)c4ccccc4o3)cc2)N1 ZINC000039176995 213231690 /nfs/dbraw/zinc/23/16/90/213231690.db2.gz IOASMFVWZCPUFA-ZROIWOOFSA-N -1 0 332.315 2.640 1 0 EFAFRM CCOC(=O)c1ccc(-n2cccc2C=C2NC(=O)[N-]C2=O)cc1 ZINC000036380146 213091821 /nfs/dbraw/zinc/09/18/21/213091821.db2.gz WFXMVRXENNDAML-UVTDQMKNSA-N -1 0 325.324 2.675 3 0 EFAFRM CCc1c(C)c2c(c(O)c1C/C=C(\C)C[P@@](=O)([O-])O)C(=O)OC2 ZINC000036338575 213086281 /nfs/dbraw/zinc/08/62/81/213086281.db2.gz IIXMTUOKDXAXGR-WEVVVXLNSA-N -1 0 340.312 2.600 1 0 EFAFRM COc1cccc2c1ccn2S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000028382597 212617246 /nfs/dbraw/zinc/61/72/46/212617246.db2.gz LXVFTRLOIYYFDJ-UHFFFAOYSA-N -1 0 337.378 2.647 1 0 EFAFRM Cc1csc(-c2[nH]c(C(=O)[O-])nc2-c2ccc3c(c2)OCO3)n1 ZINC000073311154 216377362 /nfs/dbraw/zinc/37/73/62/216377362.db2.gz BGJFLWKGSBHYOG-UHFFFAOYSA-N -1 0 329.337 2.936 1 0 EFAFRM CCc1c2c(c(O)c(C/C=C(\C)CCC(=O)[O-])c1OC)C(=O)OC2 ZINC000013759735 211632828 /nfs/dbraw/zinc/63/28/28/211632828.db2.gz RKGFXWXUEJDGQC-BJMVGYQFSA-N -1 0 334.368 2.987 1 0 EFAFRM O=C([O-])[C@H]1CCC[C@H]2CN3CCc4c5ccccc5[nH]c4[C@H]3[C@@H](O)[C@@H]21 ZINC000013139106 304190320 /nfs/dbraw/zinc/19/03/20/304190320.db2.gz FAJGWXJPBTUEOP-RNQHOBNJSA-N -1 0 340.423 2.559 1 0 EFAFRM CC1(C)CCC[C@]2(C)[C@H]3Cc4occc4[C@@H](C(=O)[O-])[C@@H]3[C@@H](O)[C@H](O)[C@@H]12 ZINC000005762296 210531292 /nfs/dbraw/zinc/53/12/92/210531292.db2.gz GHQBUKANOGSFQS-WENPLGDPSA-N -1 0 348.439 2.804 1 0 EFAFRM COc1c(O)c(C)c(O)c2c1OC[C@H](Cc1ccc(O)cc1)C2=O ZINC000034007384 560087667 /nfs/dbraw/zinc/08/76/67/560087667.db2.gz MDFVUCLEMCGDDE-NSHDSACASA-N -1 0 330.336 2.554 1 0 biogenic,in-vitro EFAFRM COc1c(O)c(C)c(O)c2c1OC[C@@H](Cc1ccc(O)cc1)C2=O ZINC000034007385 560087687 /nfs/dbraw/zinc/08/76/87/560087687.db2.gz MDFVUCLEMCGDDE-LLVKDONJSA-N -1 0 330.336 2.554 1 0 biogenic,in-vitro EFAFRM CO[C@H]1Oc2cc(O)ccc2-c2c(=O)c3c(O)c(C)c([O-])cc3oc21 ZINC000013378580 560215749 /nfs/dbraw/zinc/21/57/49/560215749.db2.gz ZESAOJOQKPXOPG-SFHVURJKSA-N -1 0 342.303 2.923 1 0 biogenic,in-vitro EFAFRM COc1c([O-])cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc12 ZINC000014779880 560226287 /nfs/dbraw/zinc/22/62/87/560226287.db2.gz QEXFTGWTWYZALN-UHFFFAOYSA-N -1 0 330.292 2.594 1 0 biogenic,in-vitro EFAFRM CN1CCN(Cc2ccc(C(=O)c3ccc([O-])c(F)c3)cc2)CC1 ZINC000169307927 529773970 /nfs/dbraw/zinc/77/39/70/529773970.db2.gz FRUQJPCDKULGJK-UHFFFAOYSA-N -1 0 328.387 2.510 1 0 EFAFRM COc1ccc(-c2c(=O)c3ccc([O-])cc3oc2CO)cc1OC ZINC000066074212 215006825 /nfs/dbraw/zinc/00/68/25/215006825.db2.gz KPHAGVUANWQDKZ-UHFFFAOYSA-N -1 0 328.320 2.675 1 0 EFAFRM CCCCCNc1nc2c(ncn2CC(=O)[O-])c(NCC(C)C)n1 ZINC000066101581 215011164 /nfs/dbraw/zinc/01/11/64/215011164.db2.gz CKVZSXQCVRUYBG-UHFFFAOYSA-N -1 0 334.424 2.581 1 0 EFAFRM O=C([O-])c1ccccc1NC(=O)[C@H]1CC(=O)O[C@@H]1c1ccccc1 ZINC000003646798 210070494 /nfs/dbraw/zinc/07/04/94/210070494.db2.gz BBUOYBXUQWXEAU-XJKSGUPXSA-N -1 0 325.320 2.628 3 0 EFAFRM COc1cc([O-])c2c(=O)cc(-c3cc(O)c(OC)c(OC)c3)oc2c1 ZINC000003589846 210059288 /nfs/dbraw/zinc/05/92/88/210059288.db2.gz WFVABHHWJPWNJJ-UHFFFAOYSA-N -1 0 344.319 2.897 1 0 EFAFRM COc1ccccc1-c1nc([C@@H]2SC[C@@H](C(=O)[O-])N2C)cs1 ZINC000103234729 219273616 /nfs/dbraw/zinc/27/36/16/219273616.db2.gz JFHZJRJVBNGAHX-FZMZJTMJSA-N -1 0 336.438 2.949 1 0 EFAFRM Cc1c(Cc2ccccc2)sc(CC(=O)CCC(=O)[O-])c1C(N)=O ZINC000103301032 219287289 /nfs/dbraw/zinc/28/72/89/219287289.db2.gz SKYJIEAPOGFTDW-UHFFFAOYSA-N -1 0 345.420 2.723 1 0 EFAFRM COc1cccc(C(=O)NCCc2ccc(CCC(=O)[O-])cc2)c1 ZINC000103299068 219286316 /nfs/dbraw/zinc/28/63/16/219286316.db2.gz CWFNVWQLHGAGRS-UHFFFAOYSA-N -1 0 327.380 2.685 1 0 EFAFRM CCC[C@H](CC1(C(=O)NCc2nnc(C)s2)CCCC1)C(=O)[O-] ZINC000034803415 212989894 /nfs/dbraw/zinc/98/98/94/212989894.db2.gz WOUJGLUBCQCKDI-GFCCVEGCSA-N -1 0 339.461 2.914 1 0 EFAFRM C[C@@H]1C(=O)N(Cc2ccc(F)cc2)[C@]1(Cc1ccccc1)C(=O)[O-] ZINC000072118459 216012472 /nfs/dbraw/zinc/01/24/72/216012472.db2.gz JVPIOCXJHLTXKI-YJYMSZOUSA-N -1 0 327.355 2.870 1 0 EFAFRM NC(=O)c1ccc(-c2cc3ncnc(SCC(=O)[O-])c3s2)cc1 ZINC000072140991 216027316 /nfs/dbraw/zinc/02/73/16/216027316.db2.gz MAUXTEABCSHUTA-UHFFFAOYSA-N -1 0 345.405 2.634 1 0 EFAFRM [NH3+][C@@](CCc1cccc(-c2ccccc2)c1)(C(=O)[O-])[C@@H]1C[C@@H]1C(=O)[O-] ZINC000027208786 212548852 /nfs/dbraw/zinc/54/88/52/212548852.db2.gz SMQMSJRCILTZPI-SQGPQFPESA-N -1 0 339.391 2.789 1 0 EFAFRM COc1ccc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)[O-])cc1 ZINC000073351391 216380001 /nfs/dbraw/zinc/38/00/01/216380001.db2.gz JXDNLTQTGSYCQZ-INIZCTEOSA-N -1 0 327.380 2.901 1 0 EFAFRM Cc1c(-n2ccnc2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000013604374 211590416 /nfs/dbraw/zinc/59/04/16/211590416.db2.gz NBRCSCSWSDBDCK-UHFFFAOYSA-N -1 0 327.315 2.508 1 0 EFAFRM O=C([O-])c1cc(-c2ccc(O)cc2)nc2c1cnn2Cc1ccncc1 ZINC000095583499 218440350 /nfs/dbraw/zinc/44/03/50/218440350.db2.gz PCJXMWFVSYMJHY-UHFFFAOYSA-N -1 0 346.346 2.945 1 0 EFAFRM CN1c2ccccc2O[C@@H](CCOc2ccccc2CC(=O)[O-])C1=O ZINC000012358356 135694340 /nfs/dbraw/zinc/69/43/40/135694340.db2.gz WQWSVUZCDSOQKC-KRWDZBQOSA-N -1 0 341.363 2.507 1 0 EFAFRM COc1c([O-])c2c(O)c(OC)c(-c3ccccc3O)oc-2cc1=O ZINC000014644232 560223640 /nfs/dbraw/zinc/22/36/40/560223640.db2.gz NLDPWJSLFBTCRQ-UHFFFAOYSA-N -1 0 330.292 2.594 1 0 biogenic,in-vitro EFAFRM COc1c([O-])cc2oc3c(c(=O)c2c1OC)OCc1cccc(O)c1-3 ZINC000014725555 560225128 /nfs/dbraw/zinc/22/51/28/560225128.db2.gz HGMYEZICBOKCLR-UHFFFAOYSA-N -1 0 342.303 2.781 1 0 biogenic,in-vitro EFAFRM COc1cc(C)c(S(=O)(=O)[N-]c2c(C)nn(C)c2C)c(C)c1C ZINC000082149618 1295458277 /nfs/dbraw/zinc/45/82/77/1295458277.db2.gz FHWPTZQYVNRXMX-UHFFFAOYSA-N -1 0 337.445 2.772 1 0 in-vitro EFAFRM COc1cccc2c1c([O-])c(C(=O)N(C)c1ccccc1)c(=O)n2C ZINC000100818752 219108096 /nfs/dbraw/zinc/10/80/96/219108096.db2.gz BYYYRRXQSLPCGN-UHFFFAOYSA-N -1 0 338.363 2.529 1 0 EFAFRM COC[C@H]1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1[O-] ZINC000101142363 219117933 /nfs/dbraw/zinc/11/79/33/219117933.db2.gz JNKBQYFUROHZEQ-OAHLLOKOSA-N -1 0 344.411 2.630 1 0 EFAFRM COc1ccc(-c2c(=O)c3ccc([O-])cc3oc2CO)c(OC)c1 ZINC000066066264 215005402 /nfs/dbraw/zinc/00/54/02/215005402.db2.gz ZTPMVDPMJDUSTR-UHFFFAOYSA-N -1 0 328.320 2.675 1 0 EFAFRM Cc1cc(C[N@@H+]2Cc3ccccc3[C@H]2C(=O)[O-])ccc1OCC(=O)[O-] ZINC000066112492 215014253 /nfs/dbraw/zinc/01/42/53/215014253.db2.gz FTRRTRJWEPYIES-SFHVURJKSA-N -1 0 341.363 2.600 1 0 EFAFRM Cc1c(Cc2cc(Cl)cc(Cl)c2)c(C(=O)[O-])nn1CCO ZINC000045302138 213724017 /nfs/dbraw/zinc/72/40/17/213724017.db2.gz UHPGBLLTAFKQAV-UHFFFAOYSA-N -1 0 329.183 2.780 1 0 EFAFRM COc1ccc([C@@H]2c3c(=O)[n-]nnc3N=C3CCCCC32)cc1OC ZINC000103175682 219266101 /nfs/dbraw/zinc/26/61/01/219266101.db2.gz SDYYANSDIRDSMJ-HNNXBMFYSA-N -1 0 340.383 2.568 1 0 EFAFRM CCCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)[O-] ZINC000103181433 219266805 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WFUGZULNRVPTCB-MDWZMJQESA-N -1 0 328.418 2.963 1 0 EFAFRM COc1ccc(CN2C(=O)C(=O)c3cc(/C=C/C(=O)[O-])ccc32)cc1 ZINC000103230711 204067781 /nfs/dbraw/zinc/06/77/81/204067781.db2.gz XKQFGYUSQXHTFJ-WEVVVXLNSA-N -1 0 337.331 2.523 1 0 EFAFRM O=C([O-])C[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O ZINC000103255451 204070307 /nfs/dbraw/zinc/07/03/07/204070307.db2.gz JZGDJIBOOWHQTJ-ZDUSSCGKSA-N -1 0 348.358 2.850 1 0 EFAFRM COc1ccc(S(=O)(=O)[N-]c2cccc3cccnc32)c(N)c1 ZINC000013815809 207537388 /nfs/dbraw/zinc/53/73/88/207537388.db2.gz VKQOIZUNHIVGHA-UHFFFAOYSA-N -1 0 329.381 2.626 1 0 EFAFRM COc1cc(-c2oc3cc([O-])ccc3c(=O)c2O)cc(OC)c1O ZINC000014644461 560223668 /nfs/dbraw/zinc/22/36/68/560223668.db2.gz HORABUFWIBXDQQ-UHFFFAOYSA-N -1 0 330.292 2.594 1 0 biogenic,in-vitro EFAFRM COc1cc(-c2coc3cc([O-])cc(O)c3c2=O)c(OC)cc1O ZINC000014645898 560223781 /nfs/dbraw/zinc/22/37/81/560223781.db2.gz GQGAUUMVOCWEFW-UHFFFAOYSA-N -1 0 330.292 2.594 1 0 biogenic,in-vitro EFAFRM CC/C=C\C[C@@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)[O-] ZINC000014815683 571724250 /nfs/dbraw/zinc/72/42/50/571724250.db2.gz MKYUCBXUUSZMQB-WJOYZMTGSA-N -1 0 328.449 2.797 1 0 endogenous,in-man EFAFRM NC(=O)c1cccc2[nH]c(-c3ccc(-c4nc(=O)s[n-]4)cc3)nc21 ZINC000045317496 581100527 /nfs/dbraw/zinc/10/05/27/581100527.db2.gz QEBFEDZTAJTWJK-UHFFFAOYSA-N -1 0 337.364 2.553 1 0 EFAFRM O=C([O-])[C@H]1CC=C(Cl)C[C@H]1C(=O)NC[C@@H]1OCCc2ccccc21 ZINC000004197580 210143990 /nfs/dbraw/zinc/14/39/90/210143990.db2.gz ZIPVWQKDALFCRB-XHSDSOJGSA-N -1 0 349.814 2.650 1 0 EFAFRM CCCCCNc1nc2c(ncn2CC(=O)[O-])c(N(C)CCCC)n1 ZINC000066101583 215011979 /nfs/dbraw/zinc/01/19/79/215011979.db2.gz FHOMXVWDYJATKZ-UHFFFAOYSA-N -1 0 348.451 2.749 1 0 EFAFRM CN(CC(=O)[O-])c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc21 ZINC000066167246 215018992 /nfs/dbraw/zinc/01/89/92/215018992.db2.gz RCSDXYMWKWGSNI-UHFFFAOYSA-N -1 0 337.335 2.546 1 0 EFAFRM COc1cc(OC)nc(Oc2cccc(OC(C)C)c2C(=O)[O-])n1 ZINC000103181435 219266628 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CC(=O)c1cc(C)ccc1OCC(=O)Nc1ccccc1C(=O)[O-] ZINC000028643845 212628290 /nfs/dbraw/zinc/62/82/90/212628290.db2.gz QWPODEFKTVTFIA-UHFFFAOYSA-N -1 0 327.336 2.913 1 0 EFAFRM COCCCc1cc2n(c1C(=O)c1ccccc1)CC[C@@H]2C(=O)[O-] ZINC000027882692 212583075 /nfs/dbraw/zinc/58/30/75/212583075.db2.gz MHXMDBJJEBOIGR-HNNXBMFYSA-N -1 0 327.380 2.870 1 0 EFAFRM O=C([O-])C1(Oc2ccccc2)CCN(C(=O)CCc2ccco2)CC1 ZINC000072475723 216253120 /nfs/dbraw/zinc/25/31/20/216253120.db2.gz CTFXXKHDJDRQBK-UHFFFAOYSA-N -1 0 343.379 2.737 1 0 EFAFRM Cc1nnc(SCC(=O)O[C@H]2C[C@@H](C)CC[C@H]2C(C)C)[n-]c1=O ZINC000018227531 211990831 /nfs/dbraw/zinc/99/08/31/211990831.db2.gz WRFZJVDMSKNDAC-DRZSPHRISA-N -1 0 339.461 2.982 1 0 EFAFRM O=C(NC1C2CC3CC(C2)CC1C3)C([O-])(C(F)(F)F)C(F)(F)F ZINC000013804031 211641955 /nfs/dbraw/zinc/64/19/55/211641955.db2.gz INPHRVDLPSABMH-UHFFFAOYSA-N -1 0 345.283 2.783 1 0 EFAFRM CC[C@@H](C(=O)[O-])N1Cc2sc(-c3ccccc3)cc2S1(=O)=O ZINC000095602858 218444747 /nfs/dbraw/zinc/44/47/47/218444747.db2.gz FIWXKDPCZMMNRI-NSHDSACASA-N -1 0 337.422 2.783 1 0 EFAFRM Cc1c(C(=O)[O-])sc2[nH]c(C=Cc3cccc(O)c3)nc(=O)c12 ZINC000005902267 210555855 /nfs/dbraw/zinc/55/58/55/210555855.db2.gz OBSDHHKDABFCEI-AATRIKPKSA-N -1 0 328.349 2.867 3 0 EFAFRM COc1ccc(OC)c([C@H]2[C@@H](C(=O)[O-])c3ccccc3C(=O)N2C)c1 ZINC000000211702 295184551 /nfs/dbraw/zinc/18/45/51/295184551.db2.gz BUJJOZAOVIXNIG-IRXDYDNUSA-N -1 0 341.363 2.699 3 0 EFAFRM COc1c([O-])c(OC)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OC ZINC000095099453 560062337 /nfs/dbraw/zinc/06/23/37/560062337.db2.gz NHZSAXLFDHXJQP-UHFFFAOYSA-N -1 0 344.319 2.897 1 0 biogenic,in-vitro EFAFRM Cc1ccc(NC(=O)Nc2ccc3c(c2)S(=O)(=O)[N-]C3=O)cc1 ZINC000084618456 1313230709 /nfs/dbraw/zinc/23/07/09/1313230709.db2.gz RNKAVVLKQHJNGT-UHFFFAOYSA-N -1 0 331.353 2.646 1 0 EFAFRM Cc1ccc(NC(=S)Nc2ccc3c(c2)S(=O)(=O)[N-]C3=O)cc1 ZINC000084635785 1313236145 /nfs/dbraw/zinc/23/61/45/1313236145.db2.gz XLJYDXVNKLKKFH-UHFFFAOYSA-N -1 0 347.421 2.811 1 0 EFAFRM 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