smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)/C=C\C(=O)[O-])sc2C1 ZINC000006777792 201697231 /nfs/dbraw/zinc/69/72/31/201697231.db2.gz LFAWWIPFCZSSLL-SKVAFPRGSA-N -1 0 346.452 3.740 10 30 EHEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccccc2)cc1 ZINC000033373955 524782514 /nfs/dbraw/zinc/78/25/14/524782514.db2.gz LZGVPAVMOKPTQY-ADISRUKGSA-N -1 0 346.770 3.707 10 30 EHEERM CC/C=C\C[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000095864925 563977728 /nfs/dbraw/zinc/97/77/28/563977728.db2.gz KSIRMUMXJFWKAC-OUZQTZNPSA-N -1 0 332.440 3.832 10 30 EHEERM CCCOc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000064981236 202821447 /nfs/dbraw/zinc/82/14/47/202821447.db2.gz WATXDKNPWHSSFW-UDWIEESQSA-N -1 0 346.394 3.741 10 30 EHEERM O=C(C=C([O-])c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100404405 203993827 /nfs/dbraw/zinc/99/38/27/203993827.db2.gz HYWJSZUFSXJQDS-UHFFFAOYSA-N -1 0 348.189 4.000 10 30 EHEERM CN1C(=O)/C(=C/c2cccs2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000012274870 207083865 /nfs/dbraw/zinc/08/38/65/207083865.db2.gz AWFVWUJHIZWOEF-YGROJOGNSA-N -1 0 344.417 3.680 10 30 EHEERM O=C1C=CC=CC1=C([O-])c1cnc2c(cnn2-c2cccc(F)c2)c1 ZINC000583650894 564018301 /nfs/dbraw/zinc/01/83/01/564018301.db2.gz WJBYFUKUZFYOQJ-VLGSPTGOSA-N -1 0 333.322 3.524 10 30 EHEERM CCCCCCCCCCCCCC(=O)N1CC[C@H](O)[C@H]1C(=O)[O-] ZINC000100047421 563982313 /nfs/dbraw/zinc/98/23/13/563982313.db2.gz PIDUMERJIUQMAK-WMZOPIPTSA-N -1 0 341.492 3.734 10 30 EHEERM COc1cccc(C([O-])=CC(=O)C(=O)Nc2cc(Cl)ccc2C)c1 ZINC000101355556 564019379 /nfs/dbraw/zinc/01/93/79/564019379.db2.gz XARMUWIFHJTYOC-YVLHZVERSA-N -1 0 345.782 3.920 10 30 EHEERM CCOc1cccc(C=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)c1 ZINC000065002938 202823189 /nfs/dbraw/zinc/82/31/89/202823189.db2.gz MJFUSJSKQNEKTG-RGVLZGJSSA-N -1 0 346.394 3.659 10 30 EHEERM C[C@@H](C#N)Oc1ccccc1NS(=O)(=O)/C=C\c1ccc(F)cc1 ZINC000588410609 1020859617 /nfs/dbraw/zinc/85/96/17/1020859617.db2.gz DNWZKJCJWGRKGM-OEYXZAGESA-N -1 0 346.383 3.529 10 30 EHEERM N#Cc1ccc(COc2cc(Br)cc(C(=O)[O-])c2)cc1 ZINC000700758207 976970219 /nfs/dbraw/zinc/97/02/19/976970219.db2.gz QOJRPKALKFCQQD-UHFFFAOYSA-N -1 0 332.153 3.598 10 30 EHEERM CC1(C)CCCN(C(=O)c2ccc(Cl)c(Cl)c2[O-])[C@H]1C#N ZINC000277543353 1025825917 /nfs/dbraw/zinc/82/59/17/1025825917.db2.gz NNKKMXKTOLGHEQ-NSHDSACASA-N -1 0 327.211 3.853 10 30 EHEERM N#Cc1cc(Br)ccc1OCc1cc(C(=O)[O-])cs1 ZINC000711435886 977548027 /nfs/dbraw/zinc/54/80/27/977548027.db2.gz UXFACWMMFOSTNC-UHFFFAOYSA-N -1 0 338.182 3.659 10 30 EHEERM Cc1c(C(=O)[O-])oc2c1C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1C)CC2 ZINC000588450060 1022965277 /nfs/dbraw/zinc/96/52/77/1022965277.db2.gz KBECMRUJGCOUOP-XYOKQWHBSA-N -1 0 341.319 3.715 10 30 EHEERM N#Cc1ccc(Cl)cc1[N-]S(=O)(=O)/C=C\c1ccc(F)cc1 ZINC000588454822 1023064344 /nfs/dbraw/zinc/06/43/44/1023064344.db2.gz JKUXJJZPTJJZAS-FPLPWBNLSA-N -1 0 336.775 3.763 10 30 EHEERM C=CCNc1ncnc([N-]c2nc3ccc(C)cc3s2)c1[N+](=O)[O-] ZINC000040598801 213356373 /nfs/dbraw/zinc/35/63/73/213356373.db2.gz SAEHXWWBTMYSOU-UHFFFAOYSA-N -1 0 342.384 3.644 10 30 EHEERM O=[N+]([O-])c1cc(Cl)cc(C=NNc2ccc(F)cc2F)c1[O-] ZINC000038186544 202399849 /nfs/dbraw/zinc/39/98/49/202399849.db2.gz JCBWIWDWEKSBAZ-UBKPWBPPSA-N -1 0 327.674 3.678 10 30 EHEERM N#Cc1cc(C(=O)c2cc(F)ccc2[O-])cnc1OCc1ccccc1 ZINC000536955414 563932786 /nfs/dbraw/zinc/93/27/86/563932786.db2.gz YYECWSIHMRNIOV-UHFFFAOYSA-N -1 0 348.333 3.608 10 30 EHEERM C[C@@H](Oc1cccc(C(=O)/C=C\c2cccc3cnccc23)c1)C(=O)[O-] ZINC000588423235 1021383789 /nfs/dbraw/zinc/38/37/89/1021383789.db2.gz RMFNREZRDRDLJS-QIAWRQBBSA-N -1 0 347.370 3.983 10 30 EHEERM CCCCCOc1ccc(C=Nn2c(=S)[n-]nc2CC)cc1OC ZINC000001915996 520250629 /nfs/dbraw/zinc/25/06/29/520250629.db2.gz XIOAMDRTPQRHJJ-PDGQHHTCSA-N -1 0 348.472 3.963 10 30 EHEERM Cc1ccc(C#N)c(Oc2cc(Br)cc(C(=O)[O-])c2)n1 ZINC000700715694 976965152 /nfs/dbraw/zinc/96/51/52/976965152.db2.gz KVBTYFXKKNWRRA-UHFFFAOYSA-N -1 0 333.141 3.515 10 30 EHEERM C[C@H](Oc1cccc(C(=O)/C=C\c2cccc3cnccc23)c1)C(=O)[O-] ZINC000588423234 1021384533 /nfs/dbraw/zinc/38/45/33/1021384533.db2.gz RMFNREZRDRDLJS-CKXPSTMWSA-N -1 0 347.370 3.983 10 30 EHEERM Cc1csc(C2(/N=C(/[O-])Cc3cn4ccsc4n3)CCC2)n1 ZINC000329272495 1030221714 /nfs/dbraw/zinc/22/17/14/1030221714.db2.gz AEKKZRKNXCWBAF-UHFFFAOYSA-N -1 0 332.454 3.739 10 30 EHEERM Cc1ccc(S(=O)([O-])=NC(=S)Nc2ccc(Cl)cc2)cc1 ZINC000026388586 202142958 /nfs/dbraw/zinc/14/29/58/202142958.db2.gz CVPVICAUGAZGCV-UHFFFAOYSA-N -1 0 340.857 3.735 10 30 EHEERM Cc1ccc2c(c1CCC(=O)C(C)C)C(=O)C([O-])=C(C(C)C)C2=O ZINC000014690916 526222522 /nfs/dbraw/zinc/22/25/22/526222522.db2.gz BLNJUMJBWJMCEB-UHFFFAOYSA-N -1 0 328.408 4.000 10 30 biogenic,in-vitro EHEERM C=CCN(c1ccccc1)c1nc(OCC(=O)[O-])cc(C(C)(C)C)n1 ZINC000073698488 202372304 /nfs/dbraw/zinc/37/23/04/202372304.db2.gz GUGHLXQUZKVSRC-UHFFFAOYSA-N -1 0 341.411 3.562 10 30 EHEERM COc1cccc(-c2cc(-c3ccccc3)[n-]c(=O)c2C#N)c1OC ZINC000196744121 537061854 /nfs/dbraw/zinc/06/18/54/537061854.db2.gz BERRWBIITMGROT-UHFFFAOYSA-N -1 0 332.359 3.598 10 30 EHEERM C=C(Cl)COc1c(Br)cc(/C=C/C(=O)[O-])cc1OC ZINC000036815560 202038138 /nfs/dbraw/zinc/03/81/38/202038138.db2.gz HRFCFCCERJKXBO-ONEGZZNKSA-N -1 0 347.592 3.687 10 30 EHEERM O=C([O-])c1ccc(CN=Nc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000005603651 201657089 /nfs/dbraw/zinc/65/70/89/201657089.db2.gz XPYISUSPQPYMSS-CGOBSMCZSA-N -1 0 343.692 3.898 10 30 EHEERM CCc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000026484156 202143843 /nfs/dbraw/zinc/14/38/43/202143843.db2.gz XICHSOHLOMWDEJ-UHFFFAOYSA-N -1 0 338.816 3.617 10 30 EHEERM CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000004925810 201627248 /nfs/dbraw/zinc/62/72/48/201627248.db2.gz GWCHQODGUMSQSG-RQZCQDPDSA-N -1 0 333.731 3.783 10 30 EHEERM CN1C(=O)/C(=C/c2cccs2)S/C1=N\c1ccccc1C(=O)[O-] ZINC000016904185 211940185 /nfs/dbraw/zinc/94/01/85/211940185.db2.gz HIEKUCVEMBHQQZ-YGROJOGNSA-N -1 0 344.417 3.680 10 30 EHEERM CCN(CC)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2[O-])c(O)c1 ZINC000004991891 210352868 /nfs/dbraw/zinc/35/28/68/210352868.db2.gz GQZVLKBBXXKKEK-WOJGMQOQSA-N -1 0 329.356 3.603 10 30 EHEERM C=C1C[C@@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000117765153 563934977 /nfs/dbraw/zinc/93/49/77/563934977.db2.gz IXYZZUJIHDPCEZ-IBGZPJMESA-N -1 0 349.386 3.651 10 30 EHEERM N#Cc1ccc(Br)cc1OCc1cc(C(=O)[O-])cs1 ZINC000711425309 977546724 /nfs/dbraw/zinc/54/67/24/977546724.db2.gz UODNJCVQVHQLGA-UHFFFAOYSA-N -1 0 338.182 3.659 10 30 EHEERM O=C([N-]S(=O)(=O)c1ccc(F)c(F)c1)[C@H]1C[C@@H]1C1CCCCC1 ZINC000076767057 1027316921 /nfs/dbraw/zinc/31/69/21/1027316921.db2.gz VBPYYMYVCMIMFO-OLZOCXBDSA-N -1 0 343.395 3.826 10 30 EHEERM O=c1c(Br)c(Br)[n-]nc1-c1ccccc1 ZINC000100084502 219091062 /nfs/dbraw/zinc/09/10/62/219091062.db2.gz VFSFZYNKDCMHQB-MRVPVSSYSA-N -1 0 329.979 3.722 10 30 EHEERM CC1=C(C(=O)[O-])CC[C@]2(C)C3=C(CC[C@@H]12)C(=O)C(C(C)C)=CC3=O ZINC000001856365 520812860 /nfs/dbraw/zinc/81/28/60/520812860.db2.gz PDPFWAJAYGLYHD-YWZLYKJASA-N -1 0 328.408 3.628 10 30 in-vitro EHEERM O=C([O-])C(CC(=O)c1ccc(Br)cc1)=Nc1ccccc1 ZINC000033373287 563915966 /nfs/dbraw/zinc/91/59/66/563915966.db2.gz ZBYPYVNUNAVQBT-UVTDQMKNSA-N -1 0 346.180 3.712 10 30 EHEERM O=C([N-]S(=O)(=O)c1ccccc1F)[C@H]1C[C@H]1C1CCCCC1 ZINC000076765699 1018013534 /nfs/dbraw/zinc/01/35/34/1018013534.db2.gz YGFFRUQOLKZBJQ-STQMWFEESA-N -1 0 325.405 3.687 10 30 EHEERM COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OCC(=O)[O-] ZINC000005734275 524314787 /nfs/dbraw/zinc/31/47/87/524314787.db2.gz NFDFMINPBPDHEE-SOFGYWHQSA-N -1 0 346.766 3.708 10 30 EHEERM O=C([O-])C(CC(=O)c1ccccc1)=Nc1ccc(Br)cc1 ZINC000005740985 563548500 /nfs/dbraw/zinc/54/85/00/563548500.db2.gz ZDSMSGVRIRZXRU-UVTDQMKNSA-N -1 0 346.180 3.712 10 30 EHEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccccc2)cc1 ZINC000004474412 524781845 /nfs/dbraw/zinc/78/18/45/524781845.db2.gz LZGVPAVMOKPTQY-ZMLNMPJISA-N -1 0 346.770 3.707 10 30 EHEERM CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(F)(F)F ZINC000073837711 1017990134 /nfs/dbraw/zinc/99/01/34/1017990134.db2.gz KXRUHPHIFAEDIM-WDEREUQCSA-N -1 0 329.384 3.830 10 30 EHEERM COc1cccc2c1OC/C(=C\c1cccc(C(=O)[O-])c1Cl)C2=O ZINC000588559860 1028342018 /nfs/dbraw/zinc/34/20/18/1028342018.db2.gz QNEUMEHCVAVEGW-DHZHZOJOSA-N -1 0 344.750 3.706 10 30 EHEERM O=c1c(Br)c(Br)[n-]nc1-c1ccccc1 ZINC000100084508 219090388 /nfs/dbraw/zinc/09/03/88/219090388.db2.gz VFSFZYNKDCMHQB-QMMMGPOBSA-N -1 0 329.979 3.722 10 30 EHEERM Cc1nc(Oc2ccc(C#N)cc2Br)sc1C(=O)[O-] ZINC000049470368 214010141 /nfs/dbraw/zinc/01/01/41/214010141.db2.gz AKFUYHIIDXLZQT-UHFFFAOYSA-N -1 0 339.170 3.576 10 30 EHEERM C=CCSc1ccccc1[N-]S(=O)(=O)c1cccnc1Cl ZINC000037980027 213180846 /nfs/dbraw/zinc/18/08/46/213180846.db2.gz AZNAOSHHEIJSEN-UHFFFAOYSA-N -1 0 340.857 3.814 10 30 EHEERM O=C([N-]S(=O)(=O)c1ccccc1F)[C@H]1C[C@@H]1C1CCCCC1 ZINC000076765692 1018013054 /nfs/dbraw/zinc/01/30/54/1018013054.db2.gz YGFFRUQOLKZBJQ-OLZOCXBDSA-N -1 0 325.405 3.687 10 30 EHEERM C=C[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000040710620 213372937 /nfs/dbraw/zinc/37/29/37/213372937.db2.gz YYSDJNRTBFCSEC-FQEVSTJZSA-N -1 0 337.375 3.554 10 30 EHEERM O=C([N-]S(=O)(=O)C1CCCCC1)[C@H]1CCCC[C@@H]1C(F)(F)F ZINC000058079682 1038469519 /nfs/dbraw/zinc/46/95/19/1038469519.db2.gz IQZDYSZCRVRSQJ-RYUDHWBXSA-N -1 0 341.395 3.974 10 30 EHEERM C=CCNc1ncnc([N-]c2nc3c(cccc3C)s2)c1[N+](=O)[O-] ZINC000040598798 213357208 /nfs/dbraw/zinc/35/72/08/213357208.db2.gz JDOSFCQWGIOWFK-UHFFFAOYSA-N -1 0 342.384 3.644 10 30 EHEERM Cc1nc(Oc2cc(Br)cc(C(=O)[O-])c2)ccc1C#N ZINC000700714941 976965519 /nfs/dbraw/zinc/96/55/19/976965519.db2.gz FTLPPJCCDNPGGR-UHFFFAOYSA-N -1 0 333.141 3.515 10 30 EHEERM CC(=NNc1ccc(C(=O)[O-])cc1)c1ccc(Br)cc1 ZINC000004926291 210325266 /nfs/dbraw/zinc/32/52/66/210325266.db2.gz KIDMHWNTSMNJAV-LICLKQGHSA-N -1 0 333.185 3.983 10 30 EHEERM Cn1c(C2C(=O)C(=O)C(c3ccccc3)=C([O-])C2=O)cc2ccccc21 ZINC000100024566 219088151 /nfs/dbraw/zinc/08/81/51/219088151.db2.gz QFNSFNCEZCMZHM-UHFFFAOYSA-N -1 0 345.354 3.569 10 30 EHEERM CC(O)=CC(=O)c1c(C)[n-]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000100095921 219090847 /nfs/dbraw/zinc/09/08/47/219090847.db2.gz RYUSTPWJHVEBEZ-CSKARUKUSA-N -1 0 341.392 3.654 10 30 EHEERM CCCCCC#CC[C@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-] ZINC000256161136 244065465 /nfs/dbraw/zinc/06/54/65/244065465.db2.gz PRCVOEPTHWOJMX-OUZMKVEGSA-N -1 0 334.456 3.606 10 30 EHEERM Nc1c(F)c(F)c(-c2c(F)c(F)c([O-])c(F)c2F)c(F)c1F ZINC000100314818 219096532 /nfs/dbraw/zinc/09/65/32/219096532.db2.gz XQVDHXHQZSQSTP-UHFFFAOYSA-N -1 0 329.146 3.754 10 30 EHEERM C=CCOc1ccc(CNc2ccc(C(=O)[O-])cc2C)cc1OC ZINC000020878887 212182189 /nfs/dbraw/zinc/18/21/89/212182189.db2.gz FCQHPDAEUBJSCM-UHFFFAOYSA-N -1 0 327.380 3.879 10 30 EHEERM Cc1ccc(Cc2cnc(NC([O-])=N[C@@H]3CCO[C@@H]3C)s2)cc1F ZINC000328924197 1022547100 /nfs/dbraw/zinc/54/71/00/1022547100.db2.gz NMNIOGMEIXQOAQ-IAQYHMDHSA-N -1 0 349.431 3.685 10 30 EHEERM N#Cc1c2ccc([O-])cc2oc(=O)c1-c1nc2cc(Cl)ccc2o1 ZINC000004521318 210214115 /nfs/dbraw/zinc/21/41/15/210214115.db2.gz MEQPFAHGQRHYMD-UHFFFAOYSA-N -1 0 338.706 3.832 10 30 EHEERM O=[N+]([O-])c1ccc([O-])c(/N=C\c2cc(Br)ccc2O)c1 ZINC000020458966 212133085 /nfs/dbraw/zinc/13/30/85/212133085.db2.gz SUBBKZMSBSBDLO-CHHVJCJISA-N -1 0 337.129 3.519 10 30 EHEERM CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1[O-] ZINC000014762500 519443924 /nfs/dbraw/zinc/44/39/24/519443924.db2.gz ISKWCIVFBIHFTG-XBXARRHUSA-N -1 0 340.375 3.914 10 30 biogenic EHEERM CC/C(Cc1ccccc1)=N\NC(=S)Nc1cccc(C(=O)[O-])c1 ZINC000005633764 210506517 /nfs/dbraw/zinc/50/65/17/210506517.db2.gz IWDSGKULODCZGW-HMMYKYKNSA-N -1 0 341.436 3.680 10 30 EHEERM N#Cc1c(F)cccc1Oc1cc(Br)cc(C(=O)[O-])c1 ZINC000700721375 976966018 /nfs/dbraw/zinc/96/60/18/976966018.db2.gz LAHPSKDPKMAPDB-UHFFFAOYSA-N -1 0 336.116 3.950 10 30 EHEERM N#Cc1ccccc1COc1cc(Br)cc(C(=O)[O-])c1 ZINC000700758643 976969957 /nfs/dbraw/zinc/96/99/57/976969957.db2.gz VEACVORWEDUVKO-UHFFFAOYSA-N -1 0 332.153 3.598 10 30 EHEERM CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@@H]1C(F)(F)F ZINC000073837709 1017991268 /nfs/dbraw/zinc/99/12/68/1017991268.db2.gz KXRUHPHIFAEDIM-QWRGUYRKSA-N -1 0 329.384 3.830 10 30 EHEERM O=C([N-]S(=O)(=O)c1ccccc1F)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000076765689 1018014671 /nfs/dbraw/zinc/01/46/71/1018014671.db2.gz YGFFRUQOLKZBJQ-CHWSQXEVSA-N -1 0 325.405 3.687 10 30 EHEERM Cc1ccccc1/C=C1\S/C(=N\c2ccc(C(=O)[O-])cc2)NC1=O ZINC000016904455 211940212 /nfs/dbraw/zinc/94/02/12/211940212.db2.gz CVFDRVCFJXGNAO-GDNBJRDFSA-N -1 0 338.388 3.585 10 30 EHEERM C/C(=N/Nc1nc(=O)c(C(C)(C)C)n[n-]1)c1ccc(C(C)(C)C)cc1 ZINC000006021704 210578120 /nfs/dbraw/zinc/57/81/20/210578120.db2.gz PJVRULXVRHHLLR-MTJSOVHGSA-N -1 0 341.459 3.596 10 30 EHEERM CC(=NNc1ccccc1Cl)/C(=N\[O-])C(=O)Nc1ccccc1 ZINC000100688073 219104371 /nfs/dbraw/zinc/10/43/71/219104371.db2.gz HNDHFIHNAJSOTF-WFSBFUJCSA-N -1 0 330.775 3.597 10 30 EHEERM FC(F)(F)c1n[n-]c(=S)n1N=Cc1c(Cl)cccc1Cl ZINC000097433440 219024771 /nfs/dbraw/zinc/02/47/71/219024771.db2.gz OZAOXBQZRWWBHC-XRVIQIRUSA-N -1 0 341.145 3.775 10 30 EHEERM O=C([N-]S(=O)(=O)c1cccs1)[C@@H]1CCCC[C@@H]1C(F)(F)F ZINC000048449739 1026254187 /nfs/dbraw/zinc/25/41/87/1026254187.db2.gz IEFPKSXJZREMJZ-BDAKNGLRSA-N -1 0 341.376 3.762 10 30 EHEERM O=C([N-]S(=O)(=O)c1cccs1)[C@H]1CCCC[C@@H]1C(F)(F)F ZINC000048449743 1026254747 /nfs/dbraw/zinc/25/47/47/1026254747.db2.gz IEFPKSXJZREMJZ-IUCAKERBSA-N -1 0 341.376 3.762 10 30 EHEERM O=C([N-]S(=O)(=O)c1ccc(F)c(F)c1)[C@@H]1C[C@H]1C1CCCCC1 ZINC000076767068 1027316310 /nfs/dbraw/zinc/31/63/10/1027316310.db2.gz VBPYYMYVCMIMFO-QWHCGFSZSA-N -1 0 343.395 3.826 10 30 EHEERM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CCCCC2)s1 ZINC000076760509 1034739658 /nfs/dbraw/zinc/73/96/58/1034739658.db2.gz CFOQDSHYOZRIHU-OLZOCXBDSA-N -1 0 327.471 3.918 10 30 EHEERM COc1ccc(C(=O)CC(=Nc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000033455640 523535066 /nfs/dbraw/zinc/53/50/66/523535066.db2.gz ASLTVGASBXPETI-XNTDXEJSSA-N -1 0 331.755 3.612 10 30 EHEERM O=C([N-]S(=O)(=O)c1ccc(F)c(F)c1)[C@H]1C[C@H]1C1CCCCC1 ZINC000076767072 1027315626 /nfs/dbraw/zinc/31/56/26/1027315626.db2.gz VBPYYMYVCMIMFO-STQMWFEESA-N -1 0 343.395 3.826 10 30 EHEERM COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000005126006 210395434 /nfs/dbraw/zinc/39/54/34/210395434.db2.gz LPXZNXLORXWJTB-UHFFFAOYSA-N -1 0 332.359 3.598 10 30 EHEERM CC(=Cc1ccc(-c2ccncc2)cc1F)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000588611147 1040825739 /nfs/dbraw/zinc/82/57/39/1040825739.db2.gz WHOVJNHFTVJZKR-FMIVXFBMSA-N -1 0 346.365 3.712 10 30 EHEERM FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccc(Cl)c(Cl)c1 ZINC000097436674 219024739 /nfs/dbraw/zinc/02/47/39/219024739.db2.gz YOKJLHZTKNTMEV-XRVIQIRUSA-N -1 0 341.145 3.775 10 30 EHEERM O=[N+]([O-])c1cc(Cl)cc(/C=N\Cc2ccc(Cl)cn2)c1[O-] ZINC000588384517 1019768768 /nfs/dbraw/zinc/76/87/68/1019768768.db2.gz RRCKFEDPBWSVMJ-BNCCVWRVSA-N -1 0 326.139 3.621 10 30 EHEERM C/C(=C/C(=O)[O-])CC[C@@H]1[C@H](C)CC[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)C=O ZINC000036378700 213091817 /nfs/dbraw/zinc/09/18/17/213091817.db2.gz JBTDOHIMBPYEIY-JOUDTPRCSA-N -1 0 336.472 3.826 10 30 EHEERM O=C([O-])COc1cccc(C(=O)/C=C\c2cccc3cnccc23)c1 ZINC000588423404 1021419476 /nfs/dbraw/zinc/41/94/76/1021419476.db2.gz JLVBMRLRCYYWNU-FPLPWBNLSA-N -1 0 333.343 3.594 10 30 EHEERM CC1(C)CCCN(C(=O)c2ccc(Cl)c(Cl)c2[O-])[C@@H]1C#N ZINC000277543350 1025825414 /nfs/dbraw/zinc/82/54/14/1025825414.db2.gz NNKKMXKTOLGHEQ-LLVKDONJSA-N -1 0 327.211 3.853 10 30 EHEERM CCC[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)c(F)cc1C ZINC000013586499 563930345 /nfs/dbraw/zinc/93/03/45/563930345.db2.gz BLMMDSMMSYATKY-GOSISDBHSA-N -1 0 330.359 3.530 10 30 EHEERM C=C(C)COc1c(Br)cc(/C=C/C(=O)[O-])cc1OC ZINC000036815558 213120045 /nfs/dbraw/zinc/12/00/45/213120045.db2.gz KSXWXXXABYPOHD-SNAWJCMRSA-N -1 0 327.174 3.510 10 30 EHEERM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)/C=C\C(=O)[O-])sc2C1 ZINC000035252131 213015349 /nfs/dbraw/zinc/01/53/49/213015349.db2.gz LFAWWIPFCZSSLL-TVRMLOFPSA-N -1 0 346.452 3.740 10 30 EHEERM Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(=O)[n-]2)cc1 ZINC000003468238 210048666 /nfs/dbraw/zinc/04/86/66/210048666.db2.gz ADNZJCFQTPCXTK-UHFFFAOYSA-N -1 0 330.343 3.618 10 30 EHEERM C=C(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000218908404 534338656 /nfs/dbraw/zinc/33/86/56/534338656.db2.gz KSDLNKHXKRYOST-SFHVURJKSA-N -1 0 337.375 3.554 10 30 EHEERM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C2CCCCC2)s1 ZINC000076760515 1034738245 /nfs/dbraw/zinc/73/82/45/1034738245.db2.gz CFOQDSHYOZRIHU-STQMWFEESA-N -1 0 327.471 3.918 10 30 EHEERM FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccc(Cl)cc1Cl ZINC000097433591 219024904 /nfs/dbraw/zinc/02/49/04/219024904.db2.gz ZJXIJIFMEGYKKP-XRVIQIRUSA-N -1 0 341.145 3.775 10 30 EHEERM CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1[O-] ZINC000014762498 563982939 /nfs/dbraw/zinc/98/29/39/563982939.db2.gz NXBYIJSAISXPKJ-WEVVVXLNSA-N -1 0 340.375 3.914 10 30 endogenous,in-man EHEERM COc1ccc(O)cc1C(=O)/C=C\c1cccc(C(=O)[O-])c1Cl ZINC000588559543 1028309991 /nfs/dbraw/zinc/30/99/91/1028309991.db2.gz QMTMMXTWRBWESN-ALCCZGGFSA-N -1 0 332.739 3.649 10 30 EHEERM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(Br)cc1 ZINC000100056608 219089691 /nfs/dbraw/zinc/08/96/91/219089691.db2.gz XEDZYGIZIABTGX-UKTHLTGXSA-N -1 0 344.164 3.547 10 30 EHEERM C/C(=N\[O-])c1ccccc1NC(=O)c1ccc(Br)s1 ZINC000019481745 212032691 /nfs/dbraw/zinc/03/26/91/212032691.db2.gz DBBPJMJBNQOUPX-LZYBPNLTSA-N -1 0 339.214 3.961 10 30 EHEERM COc1ccc(Cl)c(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)c1 ZINC000080294597 1018192941 /nfs/dbraw/zinc/19/29/41/1018192941.db2.gz DATHHNSTPWCQQJ-UHFFFAOYSA-N -1 0 345.848 3.676 10 30 EHEERM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C2CCCCC2)s1 ZINC000076760505 1034736937 /nfs/dbraw/zinc/73/69/37/1034736937.db2.gz CFOQDSHYOZRIHU-CHWSQXEVSA-N -1 0 327.471 3.918 10 30 EHEERM CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000004926269 210326271 /nfs/dbraw/zinc/32/62/71/210326271.db2.gz HXPNKJHMEJFPSX-RQZCQDPDSA-N -1 0 333.731 3.783 10 30 EHEERM CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1ccc2c(c1)OCO2 ZINC000004923869 210325445 /nfs/dbraw/zinc/32/54/45/210325445.db2.gz IHSBQUNDZINXHS-GIJQJNRQSA-N -1 0 332.743 3.603 10 30 EHEERM CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1[O-] ZINC000005158935 563995560 /nfs/dbraw/zinc/99/55/60/563995560.db2.gz FUSADYLVRMROPL-UXBLZVDNSA-N -1 0 340.375 3.914 10 30 endogenous,in-man EHEERM COc1cc(/C=C\C(=O)c2ccc([O-])c(Cl)c2)cc2c1OCCO2 ZINC000588480265 1023897675 /nfs/dbraw/zinc/89/76/75/1023897675.db2.gz KMVFVDZEZWSHGA-RQOWECAXSA-N -1 0 346.766 3.722 10 30 EHEERM COc1ccccc1/C=C\C(=O)c1cc(Cl)ccc1OCC(=O)[O-] ZINC000095934888 218451090 /nfs/dbraw/zinc/45/10/90/218451090.db2.gz NFDFMINPBPDHEE-VURMDHGXSA-N -1 0 346.766 3.708 10 30 EHEERM CN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000005905194 523677214 /nfs/dbraw/zinc/67/72/14/523677214.db2.gz OTNVXYKFALLLDA-YYWHJSAJSA-N -1 0 338.388 3.619 10 30 EHEERM Cc1ccc([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)c2ccc(F)cc2)s1 ZINC000069901181 525857406 /nfs/dbraw/zinc/85/74/06/525857406.db2.gz ZHVVGEMIMSSZGO-CHWSQXEVSA-N -1 0 339.413 3.645 10 30 EHEERM CSc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000005721366 563547329 /nfs/dbraw/zinc/54/73/29/563547329.db2.gz HCQFKJMZICJSPY-VCHYOVAHSA-N -1 0 334.408 3.674 10 30 EHEERM O=C([N-]S(=O)(=O)c1ccccc1F)[C@@H]1C[C@H]1C1CCCCC1 ZINC000076765695 1018012950 /nfs/dbraw/zinc/01/29/50/1018012950.db2.gz YGFFRUQOLKZBJQ-QWHCGFSZSA-N -1 0 325.405 3.687 10 30 EHEERM Cc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)o1 ZINC000016904193 211940179 /nfs/dbraw/zinc/94/01/79/211940179.db2.gz HVVNXLQDWSWMIJ-OHBFYCIKSA-N -1 0 342.376 3.520 10 30 EHEERM O=C([O-])N(Cc1ccccc1)[C@@H](CSc1ccccc1)[C@H]1CO1 ZINC000095080457 218274971 /nfs/dbraw/zinc/27/49/71/218274971.db2.gz XFOZSLQUVMIDBR-DLBZAZTESA-N -1 0 329.421 3.726 10 30 EHEERM CCCCCCCCCCCCCC(=O)N1CC[C@@H](O)[C@H]1C(=O)[O-] ZINC000100047424 563982319 /nfs/dbraw/zinc/98/23/19/563982319.db2.gz PIDUMERJIUQMAK-AEFFLSMTSA-N -1 0 341.492 3.734 10 30 EHEERM Cn1c(=O)sc2cc(/C=C\C(=O)c3ccc([O-])c(Cl)c3)ccc21 ZINC000588599302 1032451099 /nfs/dbraw/zinc/45/10/99/1032451099.db2.gz XKNBLKFPOLCNJF-UTCJRWHESA-N -1 0 345.807 3.855 10 30 EHEERM CN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccccc1C(=O)[O-] ZINC000016904173 211940165 /nfs/dbraw/zinc/94/01/65/211940165.db2.gz IKROZVIAZHELCB-WWZTWJSKSA-N -1 0 338.388 3.619 10 30 EHEERM CC(C)=CCC1=C([O-])C(C(=O)C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O ZINC000100777305 571823782 /nfs/dbraw/zinc/82/37/82/571823782.db2.gz NATDBUGMTLKKCF-FQEVSTJZSA-N -1 0 348.439 3.862 10 30 endogenous,in-man EHEERM N#Cc1ccc(Br)cc1OCc1csc(C(=O)[O-])c1 ZINC000689154440 976233566 /nfs/dbraw/zinc/23/35/66/976233566.db2.gz MTXLLFQZZUGOJP-UHFFFAOYSA-N -1 0 338.182 3.659 10 30 EHEERM Cc1ccc(Cc2cnc(NC([O-])=N[C@@H]3CCO[C@H]3C)s2)cc1F ZINC000328924198 1022623743 /nfs/dbraw/zinc/62/37/43/1022623743.db2.gz NMNIOGMEIXQOAQ-XHDPSFHLSA-N -1 0 349.431 3.685 10 30 EHEERM CCc1ccc(C=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc1 ZINC000064981287 214818835 /nfs/dbraw/zinc/81/88/35/214818835.db2.gz XCSQPTDUSPIEGY-RGVLZGJSSA-N -1 0 330.395 3.823 10 30 EHEERM Cc1ccc([C@@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)c2ccc(F)cc2)s1 ZINC000069901174 215626857 /nfs/dbraw/zinc/62/68/57/215626857.db2.gz ZHVVGEMIMSSZGO-OLZOCXBDSA-N -1 0 339.413 3.645 10 30 EHEERM O=C1Cc2cc(-c3cccc(-c4ccccc4)c3)ccc2C(=O)N1[O-] ZINC000073198113 216362381 /nfs/dbraw/zinc/36/23/81/216362381.db2.gz JHAVIQIVACPQBM-UHFFFAOYSA-N -1 0 329.355 3.935 10 30 EHEERM Cc1ccc2c(c1CCCC(C)(C)O)C(=O)C([O-])=C(C(C)C)C2=O ZINC000019134768 563982955 /nfs/dbraw/zinc/98/29/55/563982955.db2.gz SETMNJMIFBZFHB-UHFFFAOYSA-N -1 0 330.424 3.936 10 30 biogenic EHEERM CC(C)=CCC1=C([O-])C(C(=O)C(C)C)=C(O)[C@@](O)(CC=C(C)C)C1=O ZINC000100777303 571823737 /nfs/dbraw/zinc/82/37/37/571823737.db2.gz NATDBUGMTLKKCF-HXUWFJFHSA-N -1 0 348.439 3.862 10 30 endogenous,in-man EHEERM N#Cc1c([O-])[nH]c(C(Cl)(Cl)Cl)c1C(=O)c1ccccc1 ZINC000072416667 216206840 /nfs/dbraw/zinc/20/68/40/216206840.db2.gz LNCQKFZUBKKJCJ-UHFFFAOYSA-N -1 0 329.570 3.650 10 30 EHEERM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(C(F)(F)F)cc1 ZINC000100406356 219098230 /nfs/dbraw/zinc/09/82/30/219098230.db2.gz VHNMRPREDYAAPP-UKTHLTGXSA-N -1 0 333.265 3.803 10 30 EHEERM O=[S@]1N=C([C@H](Cc2ccccc2)c2ccc3ccccc3c2)[N-]O1 ZINC000013889105 211656094 /nfs/dbraw/zinc/65/60/94/211656094.db2.gz NTKPVYUTMPRXGN-KOSHJBKYSA-N -1 0 336.416 3.678 10 30 EHEERM C[C@H](C#N)Oc1ccccc1NS(=O)(=O)/C=C\c1ccc(F)cc1 ZINC000588410608 1020859689 /nfs/dbraw/zinc/85/96/89/1020859689.db2.gz DNWZKJCJWGRKGM-BSYHEUMXSA-N -1 0 346.383 3.529 10 30 EHEERM