smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ncccc4C#N)CC3)c2c1 ZINC000032096668 518477306 /nfs/dbraw/zinc/47/73/06/518477306.db2.gz PNZWVCVEPIDPNN-HXUWFJFHSA-N -1 1 418.457 2.990 50 30 HFEAMM CC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(c4ncccc4C#N)CC3)c2c1 ZINC000032096670 518478463 /nfs/dbraw/zinc/47/84/63/518478463.db2.gz PNZWVCVEPIDPNN-FQEVSTJZSA-N -1 1 418.457 2.990 50 30 HFEAMM CCS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3)cc2s1 ZINC000033298878 559048140 /nfs/dbraw/zinc/04/81/40/559048140.db2.gz PMNXKIZGNDQHMJ-UHFFFAOYSA-N -1 1 407.498 2.762 50 30 HFEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102930152 560835888 /nfs/dbraw/zinc/83/58/88/560835888.db2.gz RCLAQHSJBJSSQH-MRPLLJTBSA-N -1 1 412.383 2.974 50 30 HFEAMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(O)cc2)cc1 ZINC000006732331 569103433 /nfs/dbraw/zinc/10/34/33/569103433.db2.gz DNOBCLJCTLYCFP-LJQANCHMSA-N -1 1 411.410 2.844 50 30 HFEAMM C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000034713883 518314490 /nfs/dbraw/zinc/31/44/90/518314490.db2.gz ZKKZAPVVXMPPRP-POHAHGRESA-N -1 1 409.261 2.567 50 30 HFEAMM O=C1c2ccccc2C2=C1[C@H](c1ccccc1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000040382597 527132929 /nfs/dbraw/zinc/13/29/29/527132929.db2.gz LQQKIZZTPJQYNF-KRWDZBQOSA-N -1 1 412.449 2.772 50 30 HFEAMM COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OCc1ccccc1 ZINC000006627959 557711141 /nfs/dbraw/zinc/71/11/41/557711141.db2.gz PEJGFCSFZWSINY-LASGFXPTSA-N -1 1 413.455 2.670 50 30 HFEAMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002889849 568814889 /nfs/dbraw/zinc/81/48/89/568814889.db2.gz YQUZNACKSUSSFU-UHFFFAOYSA-N -1 1 420.447 2.840 50 30 HFEAMM CCCCNC([O-])=NS(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002889849 568814891 /nfs/dbraw/zinc/81/48/91/568814891.db2.gz YQUZNACKSUSSFU-UHFFFAOYSA-N -1 1 420.447 2.840 50 30 HFEAMM Cc1nc2[n-]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccccc3F)nn2c(=O)c1C ZINC000064814020 569100443 /nfs/dbraw/zinc/10/04/43/569100443.db2.gz PTNAXFSORYNKGS-UHFFFAOYSA-N -1 1 416.416 2.892 50 30 HFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O ZINC000004802151 557598795 /nfs/dbraw/zinc/59/87/95/557598795.db2.gz FXSHBZQVSQJMIC-PPAWOMOGSA-N -1 1 401.419 2.801 50 30 HFEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102596738 560817666 /nfs/dbraw/zinc/81/76/66/560817666.db2.gz NCVQBTBIWQKPCG-UYTDBDHRSA-N -1 1 416.773 2.755 50 30 HFEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c([O-])c1 ZINC000020309657 568598159 /nfs/dbraw/zinc/59/81/59/568598159.db2.gz NDLHTKJHXUQAEG-IBGZPJMESA-N -1 1 414.433 2.680 50 30 HFEAMM Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c1 ZINC000020310484 568598567 /nfs/dbraw/zinc/59/85/67/568598567.db2.gz GIODAHCDTGSVCZ-OAQYLSRUSA-N -1 1 422.481 2.611 50 30 HFEAMM C#CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OCC ZINC000002995300 568604074 /nfs/dbraw/zinc/60/40/74/568604074.db2.gz DEAYOTAKNCYRPU-GHRIWEEISA-N -1 1 410.495 2.639 50 30 HFEAMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(=O)[N-]C1=S ZINC000000634913 569005925 /nfs/dbraw/zinc/00/59/25/569005925.db2.gz WECSMMSOGVAVAQ-CXUHLZMHSA-N -1 1 409.467 2.636 50 30 HFEAMM C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C(=O)[N-]C1=S ZINC000019877899 569018552 /nfs/dbraw/zinc/01/85/52/569018552.db2.gz YKQMDNSBCBZABH-UYRXBGFRSA-N -1 1 408.527 2.973 50 30 HFEAMM COc1cc(CN=Nc2nn[n-]n2)ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000006380995 569046225 /nfs/dbraw/zinc/04/62/25/569046225.db2.gz JAMCRZRCLOCYEC-IFRROFPPSA-N -1 1 408.752 2.805 50 30 HFEAMM N#CCCN(C(=O)CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21)c1ccccc1 ZINC000009641384 571275870 /nfs/dbraw/zinc/27/58/70/571275870.db2.gz HBERAUIZZNKPGK-UHFFFAOYSA-N -1 1 420.454 2.717 50 30 HFEAMM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)CC1 ZINC000033274685 518884545 /nfs/dbraw/zinc/88/45/45/518884545.db2.gz CQKOINOINSTZBN-UHFFFAOYSA-N -1 1 413.499 2.780 50 30 HFEAMM CCOc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc(Br)c1[O-] ZINC000001305762 520645903 /nfs/dbraw/zinc/64/59/03/520645903.db2.gz FNPSQIHSRQJIST-UFWORHAWSA-N -1 1 405.256 2.830 50 30 HFEAMM COc1cccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c1OCc1ccccc1 ZINC000004543239 557565053 /nfs/dbraw/zinc/56/50/53/557565053.db2.gz AWPCWLKYONXVCG-BTZNOAQDSA-N -1 1 413.455 2.670 50 30 HFEAMM CCCc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013058312 558509194 /nfs/dbraw/zinc/50/91/94/558509194.db2.gz WVFPDRWYAJBCND-UHFFFAOYSA-N -1 1 421.544 2.911 50 30 HFEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])cc1OC ZINC000006282466 569037287 /nfs/dbraw/zinc/03/72/87/569037287.db2.gz INDBOSLUFVGLEK-WOOAAIBNSA-N -1 1 411.410 2.600 50 30 HFEAMM C=CCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)c2c([n-][nH]c2=O)C[C@]1(C)O ZINC000245257658 571221344 /nfs/dbraw/zinc/22/13/44/571221344.db2.gz BXCQJJDOQMTKPA-XUWXXGDYSA-N -1 1 407.264 2.662 50 30 HFEAMM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000019904252 571314456 /nfs/dbraw/zinc/31/44/56/571314456.db2.gz RSXRLRXBDNQTMY-LJQANCHMSA-N -1 1 409.394 2.777 50 30 HFEAMM N#Cc1cccnc1NCCNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000032932393 526753839 /nfs/dbraw/zinc/75/38/39/526753839.db2.gz LABJTRKFRGJUPR-UHFFFAOYSA-N -1 1 421.482 2.596 50 30 HFEAMM CCc1ccc(N2C(=O)C(=CNCc3ccc(C(=O)[O-])cc3)C(=O)NC2=S)cc1 ZINC000004739278 557590232 /nfs/dbraw/zinc/59/02/32/557590232.db2.gz QDMFNNWKGQDLHL-ORWNMUSCSA-N -1 1 409.467 2.582 50 30 HFEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000013596698 558547361 /nfs/dbraw/zinc/54/73/61/558547361.db2.gz FODWXVVAWBFQCD-MRXNPFEDSA-N -1 1 416.773 2.911 50 30 HFEAMM COC(=O)C[C@@H](c1ccccc1)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2 ZINC000524731342 569212311 /nfs/dbraw/zinc/21/23/11/569212311.db2.gz UCXIZTTYIWLXNU-FJSNCCPHSA-N -1 1 409.438 2.836 50 30 biogenic HFEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])cc1OC ZINC000019904168 558305577 /nfs/dbraw/zinc/30/55/77/558305577.db2.gz QALCCIZACCQWPU-IBGZPJMESA-N -1 1 411.410 2.757 50 30 HFEAMM C=CCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)c2c([n-][nH]c2=O)C[C@@]1(C)O ZINC000103684058 560843865 /nfs/dbraw/zinc/84/38/65/560843865.db2.gz BXCQJJDOQMTKPA-QIIPPGSGSA-N -1 1 407.264 2.662 50 30 HFEAMM Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c1 ZINC000020310486 568598608 /nfs/dbraw/zinc/59/86/08/568598608.db2.gz GIODAHCDTGSVCZ-NRFANRHFSA-N -1 1 422.481 2.611 50 30 HFEAMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(O)cc2)cc1 ZINC000006732332 569103397 /nfs/dbraw/zinc/10/33/97/569103397.db2.gz DNOBCLJCTLYCFP-IBGZPJMESA-N -1 1 411.410 2.844 50 30 HFEAMM N#Cc1cccc(NC(=O)CSc2nc(-c3ccccc3F)nc3cc(=O)[n-]n32)c1 ZINC000009641652 571275907 /nfs/dbraw/zinc/27/59/07/571275907.db2.gz NQUROAORJWQUTD-UHFFFAOYSA-N -1 1 420.429 2.826 50 30 HFEAMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccccc2OC)cc1 ZINC000027571652 523550118 /nfs/dbraw/zinc/55/01/18/523550118.db2.gz JGVZNUKWJYAVTH-LJQANCHMSA-N -1 1 411.410 2.757 50 30 HFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)NC1=O ZINC000033499096 527636988 /nfs/dbraw/zinc/63/69/88/527636988.db2.gz YIOVARZNHPSYCZ-BPGOPIFBSA-N -1 1 422.806 2.904 50 30 HFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O ZINC000005649728 557666659 /nfs/dbraw/zinc/66/66/59/557666659.db2.gz FXSHBZQVSQJMIC-CTJICSLTSA-N -1 1 401.419 2.801 50 30 HFEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102642427 560819723 /nfs/dbraw/zinc/81/97/23/560819723.db2.gz SARRHCSDTONFOG-SELCWUDQSA-N -1 1 410.382 2.881 50 30 HFEAMM C=CCOC(=O)[C@@H]1[C@@H](c2cccc(Br)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O ZINC000103684061 560843844 /nfs/dbraw/zinc/84/38/44/560843844.db2.gz JAJONYYADGXHEW-DHSIGJKJSA-N -1 1 407.264 2.662 50 30 HFEAMM Cc1nc2[n-]c(N(Cc3cccc(C#N)c3)C(=O)c3ccc(F)cc3)nn2c(=O)c1C ZINC000064814048 569100356 /nfs/dbraw/zinc/10/03/56/569100356.db2.gz UKNHDEBQRNKBNK-UHFFFAOYSA-N -1 1 416.416 2.892 50 30 HFEAMM C=CCOC(=O)[C@@H]1[C@@H](c2cccc(Br)c2)c2c([n-][nH]c2=O)C[C@]1(C)O ZINC000245310409 571224134 /nfs/dbraw/zinc/22/41/34/571224134.db2.gz JAJONYYADGXHEW-YEWWUXTCSA-N -1 1 407.264 2.662 50 30 HFEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])c(OC)c1 ZINC000006786499 525383484 /nfs/dbraw/zinc/38/34/84/525383484.db2.gz HCEARNIHTNDCAS-HQMFNGAOSA-N -1 1 411.410 2.600 50 30 HFEAMM O=C1c2ccccc2C2=C1[C@@H](c1ccccc1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000040382600 527133541 /nfs/dbraw/zinc/13/35/41/527133541.db2.gz LQQKIZZTPJQYNF-QGZVFWFLSA-N -1 1 412.449 2.772 50 30 HFEAMM O=S(=O)(/N=C(\[N-]S(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000003123503 557448784 /nfs/dbraw/zinc/44/87/84/557448784.db2.gz XMUOOYKWPDROFC-UHFFFAOYSA-N -1 1 400.481 2.801 50 30 HFEAMM CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2cc(C)nc3c2c(C)nn3C)C1=O ZINC000102736863 560823432 /nfs/dbraw/zinc/82/34/32/560823432.db2.gz LTIUJNSLLLQGFM-NRFANRHFSA-N -1 1 414.510 2.901 50 30 HFEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c([O-])c1 ZINC000020309665 568598183 /nfs/dbraw/zinc/59/81/83/568598183.db2.gz APXPJBMYVUAQNW-LJQANCHMSA-N -1 1 414.433 2.680 50 30 HFEAMM CCOc1nc(NC(=O)[N-]S(=O)(=O)c2ccccc2F)nc(-c2ccccc2)n1 ZINC000001074356 568767028 /nfs/dbraw/zinc/76/70/28/568767028.db2.gz OSHYIVWAYRCGFV-UHFFFAOYSA-N -1 1 417.422 2.791 50 30 HFEAMM CCOc1nc(NC([O-])=NS(=O)(=O)c2ccccc2F)nc(-c2ccccc2)n1 ZINC000001074356 568767030 /nfs/dbraw/zinc/76/70/30/568767030.db2.gz OSHYIVWAYRCGFV-UHFFFAOYSA-N -1 1 417.422 2.791 50 30 HFEAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N=C3CCCN3)c2)c(C)c1 ZINC000013058303 569408177 /nfs/dbraw/zinc/40/81/77/569408177.db2.gz MPDXVJPPMRXCRP-UHFFFAOYSA-N -1 1 407.517 2.575 50 30 HFEAMM C=CCn1c(Cc2csc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)n2)n[n-]c1=S ZINC000030689262 519193958 /nfs/dbraw/zinc/19/39/58/519193958.db2.gz DTXUQCSTAZMUAC-JTQLQIEISA-N -1 1 408.553 2.663 50 30 HFEAMM COc1cc(C=Nn2cn[n-]c2=S)ccc1OCn1nc(C)c([N+](=O)[O-])c1C ZINC000002808474 557767225 /nfs/dbraw/zinc/76/72/25/557767225.db2.gz YYSHQRSCYULSLK-CNHKJKLMSA-N -1 1 403.424 2.590 50 30 HFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)NC1=O ZINC000016115098 558772511 /nfs/dbraw/zinc/77/25/11/558772511.db2.gz QVZGLSDJZJKLCS-BPGOPIFBSA-N -1 1 422.806 2.904 50 30 HFEAMM Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000004755518 559051415 /nfs/dbraw/zinc/05/14/15/559051415.db2.gz IYJFYXFNBNETSC-BTZNOAQDSA-N -1 1 411.439 2.610 50 30 HFEAMM CC(=O)N(Cc1cccc(C#N)c1)c1nn2c([n-]1)nc(C)c(Cc1ccccc1)c2=O ZINC000101416675 560794686 /nfs/dbraw/zinc/79/46/86/560794686.db2.gz PWQOWPLWDHAPPA-UHFFFAOYSA-N -1 1 412.453 2.742 50 30 HFEAMM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCN(CCO)CC3)cc2)c1[O-] ZINC000000904049 568749607 /nfs/dbraw/zinc/74/96/07/568749607.db2.gz JKEWQZJTTQFETP-PXLXIMEGSA-N -1 1 414.462 2.564 50 30 HFEAMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)C(=O)[N-]C1=S ZINC000001177777 569006355 /nfs/dbraw/zinc/00/63/55/569006355.db2.gz ADENTZDFZJGPIY-XDHOZWIPSA-N -1 1 422.510 2.865 50 30 HFEAMM C=C(C)Cn1c2c(c(=O)[n-]c1=S)[C@@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 ZINC000020070520 569018603 /nfs/dbraw/zinc/01/86/03/569018603.db2.gz BNBDTVMQVVAURN-KRWDZBQOSA-N -1 1 424.404 2.622 50 30 HFEAMM CCOc1ccc(-n2c([O-])c(C(=O)C=Cc3ccc(N(C)C)cc3)c(=O)[nH]c2=O)cc1 ZINC000008973781 571197474 /nfs/dbraw/zinc/19/74/74/571197474.db2.gz DTBFBVIJEQUQIV-VGOFMYFVSA-N -1 1 421.453 2.592 50 30 HFEAMM C[C@H](C#N)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000028117490 525923831 /nfs/dbraw/zinc/92/38/31/525923831.db2.gz HQDGDIRAXAMMCS-CYBMUJFWSA-N -1 1 402.428 2.718 50 30 HFEAMM CCc1ccc(N2C(=O)C(=CNCc3ccc(C(=O)[O-])cc3)C(=O)NC2=S)cc1 ZINC000004739279 557590253 /nfs/dbraw/zinc/59/02/53/557590253.db2.gz QDMFNNWKGQDLHL-QQZPLFJDSA-N -1 1 409.467 2.582 50 30 HFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O ZINC000016115676 558772691 /nfs/dbraw/zinc/77/26/91/558772691.db2.gz FMMVOQOHIRLJRS-VXSOZLBZSA-N -1 1 422.806 2.904 50 30 HFEAMM CN(C)CCN1C(=O)C(=O)C(=C([O-])c2cn(C)c3ccccc23)[C@H]1c1ccncc1 ZINC000102741326 560823592 /nfs/dbraw/zinc/82/35/92/560823592.db2.gz PNSDOPDEQDRVRN-YDJIHCHBSA-N -1 1 404.470 2.557 50 30 HFEAMM CCn1c(NN=Cc2ccc(OCc3ccccc3)cc2)nc2c1c([O-])nc(=O)n2C ZINC000254877240 568926683 /nfs/dbraw/zinc/92/66/83/568926683.db2.gz NKWUAEBIOICGGY-UHFFFAOYSA-N -1 1 418.457 2.881 50 30 HFEAMM C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C(=O)[N-]C1=S ZINC000004649333 568964102 /nfs/dbraw/zinc/96/41/02/568964102.db2.gz VCAQTPKZYOKPSY-UNOMPAQXSA-N -1 1 403.463 2.950 50 30 HFEAMM C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C(=O)[N-]C1=S ZINC000013546410 569000347 /nfs/dbraw/zinc/00/03/47/569000347.db2.gz NNRJKHBBBUXJCX-ZROIWOOFSA-N -1 1 413.411 2.676 50 30 HFEAMM C=CCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)c2c([n-][nH]c2=O)C[C@]1(C)O ZINC000245257659 571221312 /nfs/dbraw/zinc/22/13/12/571221312.db2.gz BXCQJJDOQMTKPA-YEWWUXTCSA-N -1 1 407.264 2.662 50 30 HFEAMM O=C(C=Cc1ccc2c(c1)OCO2)c1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1[O-] ZINC000009329969 571248627 /nfs/dbraw/zinc/24/86/27/571248627.db2.gz FIROHXJZLNAKNH-LREOWRDNSA-N -1 1 412.785 2.510 50 30 HFEAMM N#Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3cc(=O)[n-]n32)c1 ZINC000009641557 571275900 /nfs/dbraw/zinc/27/59/00/571275900.db2.gz KDPYRJXROIYSSH-UHFFFAOYSA-N -1 1 402.439 2.687 50 30 HFEAMM CN(C)S(=O)(=O)c1cc(C([O-])=C(C#N)c2nc3ccccc3n2C)ccc1Cl ZINC000040162361 521971432 /nfs/dbraw/zinc/97/14/32/521971432.db2.gz ZUTBXAYOJRMLLX-ZDUSSCGKSA-N -1 1 416.890 2.967 50 30 HFEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c([O-])c1 ZINC000020310211 558354977 /nfs/dbraw/zinc/35/49/77/558354977.db2.gz ICZAYLRIWWFLGZ-FQEVSTJZSA-N -1 1 410.470 2.849 50 30 HFEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c([O-])c1 ZINC000020309651 568598124 /nfs/dbraw/zinc/59/81/24/568598124.db2.gz YADXQOUVELKDEN-QGZVFWFLSA-N -1 1 402.472 2.602 50 30 HFEAMM N#C[C@H](C(=O)CNC(=O)CC1CCCC1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000095952857 568667937 /nfs/dbraw/zinc/66/79/37/568667937.db2.gz FIVPBLJFTDBQLL-CQSZACIVSA-N -1 1 412.515 2.736 50 30 HFEAMM C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C(=O)[N-]C1=S ZINC000019877894 569018501 /nfs/dbraw/zinc/01/85/01/569018501.db2.gz YLZCXIRCGOEYAU-PDGQHHTCSA-N -1 1 423.494 2.693 50 30 HFEAMM CCOc1ccc(-n2c([O-])c(C(=O)C=Cc3ccc(OC)cc3)c(=O)[nH]c2=O)cc1 ZINC000009332200 571248724 /nfs/dbraw/zinc/24/87/24/571248724.db2.gz AVIVZFGBZNJMEL-AWNIVKPZSA-N -1 1 408.410 2.535 50 30 HFEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009363651 571251720 /nfs/dbraw/zinc/25/17/20/571251720.db2.gz NCVQBTBIWQKPCG-IBOXJLQUSA-N -1 1 416.773 2.755 50 30 HFEAMM COc1ccc([C@H]2C3=C(Nc4nc(N)[n-]c(=O)c42)c2ccccc2C3=O)cc1OC ZINC000004736964 557589396 /nfs/dbraw/zinc/58/93/96/557589396.db2.gz RUWYWRYYMYYJJW-HNNXBMFYSA-N -1 1 402.410 2.534 50 30 HFEAMM COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1OCc1ccccc1 ZINC000005605313 557664985 /nfs/dbraw/zinc/66/49/85/557664985.db2.gz KTYKTOYUSLOGIA-RYFGYPJOSA-N -1 1 413.455 2.670 50 30 HFEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019880380 558300760 /nfs/dbraw/zinc/30/07/60/558300760.db2.gz DOTKSMNGYIZNKK-LJQANCHMSA-N -1 1 409.394 2.858 50 30 HFEAMM Cc1snc(S(=O)(=O)/C(C#N)=N\[N-]c2ccc(OC(F)(F)F)cc2)c1C#N ZINC000012953469 558488433 /nfs/dbraw/zinc/48/84/33/558488433.db2.gz NMELRXOTQOCMCK-MTJSOVHGSA-N -1 1 415.378 2.945 50 30 HFEAMM COC(=O)Cc1cc(=O)[n-]c(NC(=NC(=O)c2ccccc2)Nc2ccccc2C)n1 ZINC000018085129 558830870 /nfs/dbraw/zinc/83/08/70/558830870.db2.gz JYCSXRHHPBJLRM-UHFFFAOYSA-N -1 1 419.441 2.514 50 30 HFEAMM COc1ccc(OC)c(C(=O)C=C([O-])C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000101355586 560792404 /nfs/dbraw/zinc/79/24/04/560792404.db2.gz AKRUUSHJIDTJEQ-YBEGLDIGSA-N -1 1 402.359 2.884 50 30 HFEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c([O-])c1 ZINC000020309656 568598121 /nfs/dbraw/zinc/59/81/21/568598121.db2.gz NDLHTKJHXUQAEG-LJQANCHMSA-N -1 1 414.433 2.680 50 30 HFEAMM COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1[N-]S(C)(=O)=O ZINC000012526276 568843209 /nfs/dbraw/zinc/84/32/09/568843209.db2.gz XLFLTNFETCQLBD-UHFFFAOYSA-N -1 1 410.448 2.729 50 30 HFEAMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001792723 569053208 /nfs/dbraw/zinc/05/32/08/569053208.db2.gz FJXRSTVRIXBMID-UHFFFAOYSA-N -1 1 420.447 2.840 50 30 HFEAMM CCCCNC([O-])=NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001792723 569053209 /nfs/dbraw/zinc/05/32/09/569053209.db2.gz FJXRSTVRIXBMID-UHFFFAOYSA-N -1 1 420.447 2.840 50 30 HFEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008856809 557812158 /nfs/dbraw/zinc/81/21/58/557812158.db2.gz ZBYUHTUIQSPBPU-MRXNPFEDSA-N -1 1 416.773 2.911 50 30 HFEAMM Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1cc(Br)ccc1O ZINC000013691580 558573402 /nfs/dbraw/zinc/57/34/02/558573402.db2.gz UXNIFZYYFSJXBZ-ODCIPOBUSA-N -1 1 412.247 2.577 50 30 HFEAMM Cc1ccc(C(=O)Oc2ccc(/C=N/N=C3\NC(=O)C(CC(=O)[O-])S3)cc2)cc1 ZINC000004802357 559067518 /nfs/dbraw/zinc/06/75/18/559067518.db2.gz MCYMFXPNXVBQNG-BTZNOAQDSA-N -1 1 411.439 2.610 50 30 HFEAMM CN(C)CCN1C(=O)C(=O)C(=C([O-])c2cn(C)c3ccccc23)[C@@H]1c1ccncc1 ZINC000102741323 560823562 /nfs/dbraw/zinc/82/35/62/560823562.db2.gz PNSDOPDEQDRVRN-NHFXJNLRSA-N -1 1 404.470 2.557 50 30 HFEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102930149 560835903 /nfs/dbraw/zinc/83/59/03/560835903.db2.gz RCLAQHSJBJSSQH-SXWSKBOKSA-N -1 1 412.383 2.974 50 30 HFEAMM C=CCOC(=O)[C@@H]1[C@H](c2cccc(Br)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O ZINC000103684067 560843852 /nfs/dbraw/zinc/84/38/52/560843852.db2.gz JAJONYYADGXHEW-QIIPPGSGSA-N -1 1 407.264 2.662 50 30 HFEAMM N#C[C@@H](C(=O)c1cc(Cl)[nH]c(=O)c1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000096006861 568683179 /nfs/dbraw/zinc/68/31/79/568683179.db2.gz GFPWWTHBWZUIAH-JTQLQIEISA-N -1 1 400.847 2.695 50 30 HFEAMM O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000020823540 527161463 /nfs/dbraw/zinc/16/14/63/527161463.db2.gz LPUAMLFNGDTQTA-UHFFFAOYSA-N -1 1 413.908 2.611 50 30 HFEAMM COc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000017861248 560729773 /nfs/dbraw/zinc/72/97/73/560729773.db2.gz YDUSZVVGYGBKDS-LJQANCHMSA-N -1 1 411.410 2.844 50 30 biogenic HFEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102800047 560828359 /nfs/dbraw/zinc/82/83/59/560828359.db2.gz IXAIJEQJFICOHR-SXWSKBOKSA-N -1 1 412.383 2.974 50 30 HFEAMM C=CCN1C(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)C(=O)[N-]C1=S ZINC000009259043 568986339 /nfs/dbraw/zinc/98/63/39/568986339.db2.gz DSAVWSRATYJKBU-LGMDPLHJSA-N -1 1 421.478 2.517 50 30 HFEAMM COc1cc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000006786467 569121331 /nfs/dbraw/zinc/12/13/31/569121331.db2.gz KGVVOZSEQGROEE-HQMFNGAOSA-N -1 1 411.410 2.687 50 30 HFEAMM CCOC(=O)c1sc(NC([O-])=NS(=O)(=O)c2ccccc2Cl)nc1C ZINC000008767603 571116000 /nfs/dbraw/zinc/11/60/00/571116000.db2.gz AYVBGSAQLCGSCM-UHFFFAOYSA-N -1 1 403.869 2.996 50 30 HFEAMM CCOC(=O)c1sc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)nc1C ZINC000008767603 571116002 /nfs/dbraw/zinc/11/60/02/571116002.db2.gz AYVBGSAQLCGSCM-UHFFFAOYSA-N -1 1 403.869 2.996 50 30 HFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)NC1=O ZINC000033499092 527632057 /nfs/dbraw/zinc/63/20/57/527632057.db2.gz YIOVARZNHPSYCZ-VXSOZLBZSA-N -1 1 422.806 2.904 50 30 HFEAMM COc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(Br)c1[O-] ZINC000001212895 557244259 /nfs/dbraw/zinc/24/42/59/557244259.db2.gz VQQISTCWQDWHDV-QGMBQPNBSA-N -1 1 405.256 2.748 50 30 HFEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019880377 558300842 /nfs/dbraw/zinc/30/08/42/558300842.db2.gz DOTKSMNGYIZNKK-IBGZPJMESA-N -1 1 409.394 2.858 50 30 HFEAMM CCCc1cc(=O)[n-]c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1 ZINC000016046265 558770378 /nfs/dbraw/zinc/77/03/78/558770378.db2.gz IUFXQBLZSNAAAN-UHFFFAOYSA-N -1 1 414.487 2.533 50 30 HFEAMM COc1cc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000017918626 560730576 /nfs/dbraw/zinc/73/05/76/560730576.db2.gz YDUSZVVGYGBKDS-IBGZPJMESA-N -1 1 411.410 2.844 50 30 biogenic HFEAMM C=CCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@@H]2c2ccccc2)C1=O ZINC000102777769 560825359 /nfs/dbraw/zinc/82/53/59/560825359.db2.gz GCUUOVJDPBOMMU-XMSQKQJNSA-N -1 1 420.425 2.579 50 30 HFEAMM COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102803406 560826486 /nfs/dbraw/zinc/82/64/86/560826486.db2.gz DCMOGPZVCGUTCT-GROYHEBESA-N -1 1 408.366 2.989 50 30 HFEAMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C(=O)[N-]C1=S ZINC000000681108 569005957 /nfs/dbraw/zinc/00/59/57/569005957.db2.gz YLZCXIRCGOEYAU-LDADJPATSA-N -1 1 423.494 2.693 50 30 HFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(OCc3ccccc3F)cc2)NC1=O ZINC000004755819 557593720 /nfs/dbraw/zinc/59/37/20/557593720.db2.gz ZZVSDHWNUJUNNN-PPAWOMOGSA-N -1 1 401.419 2.801 50 30 HFEAMM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000013595959 558547094 /nfs/dbraw/zinc/54/70/94/558547094.db2.gz VXUPDKUIKQQPNB-INIZCTEOSA-N -1 1 416.773 2.911 50 30 HFEAMM CCN1C(=O)C(=CC(=O)OC)S/C1=N\c1nc[n-]c1C(=O)Nc1ccc(C)cc1 ZINC000004817989 559115403 /nfs/dbraw/zinc/11/54/03/559115403.db2.gz WEBZVVHFVUAGHP-BMFGHHBSSA-N -1 1 413.459 2.610 50 30 HFEAMM CCN1C(=O)C(=CC(=O)OC)SC1=Nc1[n-]cnc1C(=O)Nc1ccc(C)cc1 ZINC000004817989 559115405 /nfs/dbraw/zinc/11/54/05/559115405.db2.gz WEBZVVHFVUAGHP-BMFGHHBSSA-N -1 1 413.459 2.610 50 30 HFEAMM C=CCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)c2c([n-][nH]c2=O)C[C@@]1(C)O ZINC000103684053 560843860 /nfs/dbraw/zinc/84/38/60/560843860.db2.gz 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COc1cc(=O)[n-]c(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)n1 ZINC000012372018 569400505 /nfs/dbraw/zinc/40/05/05/569400505.db2.gz DGPOADGJMFLMFT-UHFFFAOYSA-N -1 1 409.471 2.608 50 30 HFEAMM C=CCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@H]2c2ccccc2)C1=O ZINC000009448426 571259694 /nfs/dbraw/zinc/25/96/94/571259694.db2.gz GCUUOVJDPBOMMU-PGRDOPGGSA-N -1 1 420.425 2.579 50 30 HFEAMM C=CCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@H]2c2ccccc2)C1=O ZINC000009448435 571259771 /nfs/dbraw/zinc/25/97/71/571259771.db2.gz GCUUOVJDPBOMMU-AVRDEDQJSA-N -1 1 420.425 2.579 50 30 HFEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])c(OC)c1 ZINC000019794365 558283674 /nfs/dbraw/zinc/28/36/74/558283674.db2.gz BYSHIWRGQIKOMN-IBGZPJMESA-N -1 1 411.410 2.757 50 30 HFEAMM CCS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3cccc(C#N)c3)cc2s1 ZINC000033298940 559048232 /nfs/dbraw/zinc/04/82/32/559048232.db2.gz OKQJUQMTVNYUDT-UHFFFAOYSA-N -1 1 407.498 2.762 50 30 HFEAMM 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C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)[N-]C1=S ZINC000004624640 558888486 /nfs/dbraw/zinc/88/84/86/558888486.db2.gz JUNDWIBVRGDXRW-BEFAXECRSA-N -1 1 400.460 2.766 50 30 HFEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c([O-])c1 ZINC000020309653 568598306 /nfs/dbraw/zinc/59/83/06/568598306.db2.gz YADXQOUVELKDEN-KRWDZBQOSA-N -1 1 402.472 2.602 50 30 HFEAMM C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)C(=O)[N-]C1=S ZINC000015012529 569004599 /nfs/dbraw/zinc/00/45/99/569004599.db2.gz ADENTZDFZJGPIY-UNOMPAQXSA-N -1 1 422.510 2.865 50 30 HFEAMM COc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000006239325 569034375 /nfs/dbraw/zinc/03/43/75/569034375.db2.gz KGVVOZSEQGROEE-LAFOYAEKSA-N -1 1 411.410 2.687 50 30 HFEAMM COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000253470866 569380985 /nfs/dbraw/zinc/38/09/85/569380985.db2.gz HHQKQIILCZURCR-AWEZNQCLSA-N -1 1 410.378 2.962 50 30 HFEAMM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)CC1 ZINC000033274690 518884840 /nfs/dbraw/zinc/88/48/40/518884840.db2.gz SAWKCCXPRAYWNR-UHFFFAOYSA-N -1 1 416.499 2.838 50 30 HFEAMM Cc1cc(=O)[n-]c(NC(=NC(=O)c2ccccc2)Nc2ccc3c(c2)OCCO3)n1 ZINC000013757899 558590542 /nfs/dbraw/zinc/59/05/42/558590542.db2.gz WSVZRDMDNZXBCL-UHFFFAOYSA-N -1 1 405.414 2.570 50 30 HFEAMM Cc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)C(CC(=O)[O-])S3)c2)cc1 ZINC000004756014 559051496 /nfs/dbraw/zinc/05/14/96/559051496.db2.gz XNJQMFKKNPLDRA-BTZNOAQDSA-N -1 1 411.439 2.610 50 30 HFEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])cc1OC ZINC000006279752 569037078 /nfs/dbraw/zinc/03/70/78/569037078.db2.gz INDBOSLUFVGLEK-LFVOPCPISA-N -1 1 411.410 2.600 50 30 HFEAMM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])c1 ZINC000027551500 524891062 /nfs/dbraw/zinc/89/10/62/524891062.db2.gz NXAJDDWHVXLVGC-LJQANCHMSA-N -1 1 411.410 2.757 50 30 HFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O 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/nfs/dbraw/zinc/79/23/60/560792360.db2.gz TVVITFLEZPTQPR-YBEGLDIGSA-N -1 1 402.359 2.884 50 30 HFEAMM Cc1nc2[n-]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)nn2c(=O)c1C ZINC000064814013 569100448 /nfs/dbraw/zinc/10/04/48/569100448.db2.gz ANDMFQDHZUOKLR-UHFFFAOYSA-N -1 1 416.416 2.892 50 30 HFEAMM COc1ccc(CCNC(=O)c2ccc3c4c2cccc4C(=O)N([O-])C3=O)cc1OC ZINC000012296297 569319977 /nfs/dbraw/zinc/31/99/77/569319977.db2.gz VNTRMZYGWNJJDB-UHFFFAOYSA-N -1 1 420.421 2.815 50 30 biogenic HFEAMM Cc1c(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000001032957 557148210 /nfs/dbraw/zinc/14/82/10/557148210.db2.gz HMSLLBOGVWHAAM-UHFFFAOYSA-N -1 1 400.460 2.508 50 30 HFEAMM Cc1c(NC([O-])=NS(=O)(=O)c2ccc(C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000001032957 557148213 /nfs/dbraw/zinc/14/82/13/557148213.db2.gz HMSLLBOGVWHAAM-UHFFFAOYSA-N -1 1 400.460 2.508 50 30 HFEAMM Cc1ccc(-c2nc(C#N)c(NN=C3c4ccccc4N(CC(=O)[O-])C3=O)o2)cc1 ZINC000004837005 559165929 /nfs/dbraw/zinc/16/59/29/559165929.db2.gz HPKQRPNAPSLBOU-MOHJPFBDSA-N -1 1 401.382 2.769 50 30 HFEAMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C(=O)[N-]C1=S ZINC000001175156 569006334 /nfs/dbraw/zinc/00/63/34/569006334.db2.gz JDKSYXFYNBAIJL-LDADJPATSA-N -1 1 423.494 2.693 50 30 HFEAMM Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N=C3CCCN3)c2)c(C)c1 ZINC000035394654 524327614 /nfs/dbraw/zinc/32/76/14/524327614.db2.gz USFCSYPBMSSFEB-UHFFFAOYSA-N -1 1 421.544 2.883 50 30 HFEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])c(OC)c1 ZINC000018204435 558833428 /nfs/dbraw/zinc/83/34/28/558833428.db2.gz BYSHIWRGQIKOMN-LJQANCHMSA-N -1 1 411.410 2.757 50 30 HFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2 ZINC000004944352 560616361 /nfs/dbraw/zinc/61/63/61/560616361.db2.gz VCAQMLLCTCSBPW-NSHDSACASA-N -1 1 403.460 2.548 50 30 HFEAMM O=C(C=Cc1c[nH]c2ccccc12)c1c(=O)[nH]c(=O)n(CCc2ccccc2)c1[O-] ZINC000018117982 560776685 /nfs/dbraw/zinc/77/66/85/560776685.db2.gz OCZMDBWHJGOIIP-ZHACJKMWSA-N -1 1 401.422 2.862 50 30 HFEAMM O=C(C=Cc1ccc2c(c1)OCO2)c1c(=O)[nH]c(=O)n(CCC2=CCCCC2)c1[O-] ZINC000101257987 560789793 /nfs/dbraw/zinc/78/97/93/560789793.db2.gz NZOOJAPHTOMJPQ-SOFGYWHQSA-N -1 1 410.426 2.758 50 30 HFEAMM CCCCCCC[C@@]1(C)NC(=O)N([N-]C(=O)c2cc(C)nc3c2c(C)nn3C)C1=O ZINC000102736860 560823400 /nfs/dbraw/zinc/82/34/00/560823400.db2.gz LTIUJNSLLLQGFM-OAQYLSRUSA-N -1 1 414.510 2.901 50 30 HFEAMM N#C[C@H](C(=O)c1cc(Cl)[nH]c(=O)c1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000096006860 568683226 /nfs/dbraw/zinc/68/32/26/568683226.db2.gz GFPWWTHBWZUIAH-SNVBAGLBSA-N -1 1 400.847 2.695 50 30 HFEAMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C(=O)[N-]C1=S ZINC000000681100 569005947 /nfs/dbraw/zinc/00/59/47/569005947.db2.gz YKQMDNSBCBZABH-CPNJWEJPSA-N -1 1 408.527 2.973 50 30 HFEAMM COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])c1 ZINC000027551496 524911262 /nfs/dbraw/zinc/91/12/62/524911262.db2.gz NXAJDDWHVXLVGC-IBGZPJMESA-N -1 1 411.410 2.757 50 30 HFEAMM C[C@@H](C#N)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000028117498 526239143 /nfs/dbraw/zinc/23/91/43/526239143.db2.gz HQDGDIRAXAMMCS-ZDUSSCGKSA-N -1 1 402.428 2.718 50 30 HFEAMM COc1cccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c1OCc1ccccc1 ZINC000006674419 557713839 /nfs/dbraw/zinc/71/38/39/557713839.db2.gz AWPCWLKYONXVCG-XYHOIZSOSA-N -1 1 413.455 2.670 50 30 HFEAMM CCOc1ccc(C=CC(=O)c2c(=O)[nH]c(=O)n(-c3ccc(OCC)cc3)c2[O-])cc1 ZINC000016976234 558810991 /nfs/dbraw/zinc/81/09/91/558810991.db2.gz CGXKEEXEIAGQMA-VGOFMYFVSA-N -1 1 422.437 2.925 50 30 HFEAMM COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102803408 560826641 /nfs/dbraw/zinc/82/66/41/560826641.db2.gz DCMOGPZVCGUTCT-HVESIFNPSA-N -1 1 408.366 2.989 50 30 HFEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])cc1OC ZINC000019904170 568585457 /nfs/dbraw/zinc/58/54/57/568585457.db2.gz QALCCIZACCQWPU-LJQANCHMSA-N -1 1 411.410 2.757 50 30 HFEAMM COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000217592350 568896255 /nfs/dbraw/zinc/89/62/55/568896255.db2.gz GFOZOYQUZWLGHM-CQSZACIVSA-N -1 1 412.394 2.947 50 30 biogenic HFEAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1C ZINC000022358347 525614531 /nfs/dbraw/zinc/61/45/31/525614531.db2.gz YTKNJQYESCDPJE-UHFFFAOYSA-N -1 1 407.517 2.575 50 30 HFEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000102515909 527584147 /nfs/dbraw/zinc/58/41/47/527584147.db2.gz TZLPIXXBKXKOAM-GHNGSUTGSA-N -1 1 410.382 2.881 50 30 HFEAMM Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1 ZINC000019880012 558300588 /nfs/dbraw/zinc/30/05/88/558300588.db2.gz XQVCNAKOLLVSJF-UHFFFAOYSA-N -1 1 405.495 2.945 50 30 HFEAMM Cc1ccc(S(=O)(=O)N=C([O-])N2CCCN(Cc3ccc(F)cc3)CC2)cc1 ZINC000019880012 558300592 /nfs/dbraw/zinc/30/05/92/558300592.db2.gz XQVCNAKOLLVSJF-UHFFFAOYSA-N -1 1 405.495 2.945 50 30 HFEAMM C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C(=O)[N-]C1=S ZINC000005061709 568964822 /nfs/dbraw/zinc/96/48/22/568964822.db2.gz VBVXYCLTJZBRAJ-VBKFSLOCSA-N -1 1 410.451 2.936 50 30 HFEAMM C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C(=O)[N-]C1=S ZINC000019798215 518832199 /nfs/dbraw/zinc/83/21/99/518832199.db2.gz JDKSYXFYNBAIJL-PDGQHHTCSA-N -1 1 423.494 2.693 50 30 HFEAMM COC(=O)c1scc(S(=O)(=O)C(C)C)c1N=NC(C#N)=C([O-])c1ccccc1 ZINC000002148415 557319386 /nfs/dbraw/zinc/31/93/86/557319386.db2.gz TVZIJNOEBATRII-DEDYPNTBSA-N -1 1 419.484 2.891 50 30 HFEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000102515899 560815480 /nfs/dbraw/zinc/81/54/80/560815480.db2.gz TZLPIXXBKXKOAM-SELCWUDQSA-N -1 1 410.382 2.881 50 30 HFEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102642423 560819678 /nfs/dbraw/zinc/81/96/78/560819678.db2.gz SARRHCSDTONFOG-GHNGSUTGSA-N -1 1 410.382 2.881 50 30 HFEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)c([O-])c1 ZINC000020309667 568598169 /nfs/dbraw/zinc/59/81/69/568598169.db2.gz APXPJBMYVUAQNW-IBGZPJMESA-N -1 1 414.433 2.680 50 30 HFEAMM Cc1nc2[n-]c(N(Cc3cccc(C#N)c3)C(=O)c3ccccc3F)nn2c(=O)c1C ZINC000064814052 569100354 /nfs/dbraw/zinc/10/03/54/569100354.db2.gz HLOSTHFEVKMDCR-UHFFFAOYSA-N -1 1 416.416 2.892 50 30 HFEAMM C=CCOC(=O)[C@@H]1[C@H](c2cccc(Br)c2)c2c([n-][nH]c2=O)C[C@]1(C)O ZINC000245310408 571224076 /nfs/dbraw/zinc/22/40/76/571224076.db2.gz JAJONYYADGXHEW-XUWXXGDYSA-N -1 1 407.264 2.662 50 30 HFEAMM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)o1 ZINC000033499100 525558277 /nfs/dbraw/zinc/55/82/77/525558277.db2.gz RXRCDPOAZGEKHX-GHIJENOOSA-N -1 1 402.388 2.559 50 30 HFEAMM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000027551537 526022897 /nfs/dbraw/zinc/02/28/97/526022897.db2.gz UKJPAXWHNNPPNI-SFHVURJKSA-N -1 1 410.382 2.956 50 30 HFEAMM 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O=C([O-])c1ccccc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000252632463 569313493 /nfs/dbraw/zinc/31/34/93/569313493.db2.gz VTZDXOVZMQPFAB-UHFFFAOYSA-N -1 1 409.494 2.996 50 30 HFEAMM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000019904254 571314475 /nfs/dbraw/zinc/31/44/75/571314475.db2.gz RSXRLRXBDNQTMY-IBGZPJMESA-N -1 1 409.394 2.777 50 30 HFEAMM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)o1 ZINC000033499102 525559066 /nfs/dbraw/zinc/55/90/66/525559066.db2.gz RXRCDPOAZGEKHX-PVJNQWLSSA-N -1 1 402.388 2.559 50 30 HFEAMM COc1ccc([C@@H]2C3=C(Nc4nc(N)[n-]c(=O)c42)c2ccccc2C3=O)cc1OC ZINC000004736965 557589460 /nfs/dbraw/zinc/58/94/60/557589460.db2.gz RUWYWRYYMYYJJW-OAHLLOKOSA-N -1 1 402.410 2.534 50 30 HFEAMM COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OCc1ccccc1 ZINC000006627957 557711052 /nfs/dbraw/zinc/71/10/52/557711052.db2.gz PEJGFCSFZWSINY-RYFGYPJOSA-N -1 1 413.455 2.670 50 30 HFEAMM C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(F)c(Br)c1)CC(=O)N2 ZINC000086058071 568754851 /nfs/dbraw/zinc/75/48/51/568754851.db2.gz QKMSHNQQGZKNBK-VIFPVBQESA-N -1 1 408.252 2.871 50 30 HFEAMM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009380441 557840999 /nfs/dbraw/zinc/84/09/99/557840999.db2.gz VXUPDKUIKQQPNB-MRXNPFEDSA-N -1 1 416.773 2.911 50 30 HFEAMM CCOC(=O)[N-]C(=O)C(C#N)=CNCCNc1ncc(C(F)(F)F)cc1Cl ZINC000020219083 568594903 /nfs/dbraw/zinc/59/49/03/568594903.db2.gz VMUHWEWBBSYXTD-MCTRZUOISA-N -1 1 405.764 2.649 50 30 HFEAMM C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)[N-]C1=S ZINC000000683798 569005971 /nfs/dbraw/zinc/00/59/71/569005971.db2.gz IITLDHVPDQYMRO-XNTDXEJSSA-N -1 1 410.411 2.595 50 30 HFEAMM COC(=O)C[C@H](c1ccccc1)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2 ZINC000524731343 569212321 /nfs/dbraw/zinc/21/23/21/569212321.db2.gz UCXIZTTYIWLXNU-SQFNAUOLSA-N -1 1 409.438 2.836 50 30 biogenic HFEAMM Cc1c(C#N)c([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc1C(=O)N(C)C ZINC000002102743 569281231 /nfs/dbraw/zinc/28/12/31/569281231.db2.gz FHSJQVNPEAYVHV-UHFFFAOYSA-N -1 1 403.376 2.699 50 30 HFEAMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccccc2OC)cc1 ZINC000027571656 523549875 /nfs/dbraw/zinc/54/98/75/523549875.db2.gz JGVZNUKWJYAVTH-IBGZPJMESA-N -1 1 411.410 2.757 50 30 HFEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009379921 527607301 /nfs/dbraw/zinc/60/73/01/527607301.db2.gz FODWXVVAWBFQCD-INIZCTEOSA-N -1 1 416.773 2.911 50 30 HFEAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NCC#N)c2)cc1Br ZINC000060332508 558848499 /nfs/dbraw/zinc/84/84/99/558848499.db2.gz SNQIXCKMCDMTLV-UHFFFAOYSA-N -1 1 424.276 2.512 50 30 HFEAMM Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=N[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100498386 559135704 /nfs/dbraw/zinc/13/57/04/559135704.db2.gz LNDRKSHNRHWGQM-JXAWBTAJSA-N -1 1 400.307 2.512 50 30 HFEAMM C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(F)c(Br)c1)CC(=O)N2 ZINC000086058067 568754824 /nfs/dbraw/zinc/75/48/24/568754824.db2.gz QKMSHNQQGZKNBK-SECBINFHSA-N -1 1 408.252 2.871 50 30 HFEAMM COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000217592420 568896272 /nfs/dbraw/zinc/89/62/72/568896272.db2.gz GFOZOYQUZWLGHM-AWEZNQCLSA-N -1 1 412.394 2.947 50 30 biogenic HFEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c([O-])c1 ZINC000020310208 558355100 /nfs/dbraw/zinc/35/51/00/558355100.db2.gz ICZAYLRIWWFLGZ-HXUWFJFHSA-N -1 1 410.470 2.849 50 30 HFEAMM C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)[N-]C1=S ZINC000004624639 558888446 /nfs/dbraw/zinc/88/84/46/558888446.db2.gz JUNDWIBVRGDXRW-DNVCBOLYSA-N -1 1 400.460 2.766 50 30 HFEAMM C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O ZINC000098086452 559064957 /nfs/dbraw/zinc/06/49/57/559064957.db2.gz PIDMWPRMOFTTFY-PDGQHHTCSA-N -1 1 406.394 2.612 50 30 HFEAMM COc1ccc(-n2c([O-])c(C=Nc3ccc(Cl)c([N+](=O)[O-])c3)c(=O)[nH]c2=O)cc1 ZINC000101602440 560797369 /nfs/dbraw/zinc/79/73/69/560797369.db2.gz BFHMICSJFUTCLE-AWQFTUOYSA-N -1 1 416.777 2.552 50 30 HFEAMM C=CCNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000003509975 568910987 /nfs/dbraw/zinc/91/09/87/568910987.db2.gz AKOCPDTXLBECQB-UHFFFAOYSA-N -1 1 402.472 2.563 50 30 HFEAMM CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2sc3c(c2C#N)CCCC3)n1 ZINC000008867360 569390709 /nfs/dbraw/zinc/39/07/09/569390709.db2.gz VKYVGYPODMBPFY-UHFFFAOYSA-N -1 1 410.908 2.988 50 30 HFEAMM C=C(C)Cn1c2c(c(=O)[n-]c1=S)CN(CCc1ccc(OC)c(OC)c1)CN2 ZINC000019874439 518640654 /nfs/dbraw/zinc/64/06/54/518640654.db2.gz IIXJJEFOHUDDQM-UHFFFAOYSA-N -1 1 402.520 2.927 50 30 HFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(OCc3ccccc3F)cc2)NC1=O ZINC000005649783 557666589 /nfs/dbraw/zinc/66/65/89/557666589.db2.gz ZZVSDHWNUJUNNN-CTJICSLTSA-N -1 1 401.419 2.801 50 30 HFEAMM CC1=NC(C(F)(F)F)(C(F)(F)F)c2c(=O)[n-]c(=O)n(-c3ccc(F)cc3)c2N1 ZINC000019848650 558294906 /nfs/dbraw/zinc/29/49/06/558294906.db2.gz XIXIDRDSTJZUMD-UHFFFAOYSA-N -1 1 410.249 2.829 50 30 HFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)CC(=O)N2 ZINC000046074494 568426719 /nfs/dbraw/zinc/42/67/19/568426719.db2.gz BXCWOIVRKKEQTO-VIFPVBQESA-N -1 1 408.842 2.905 50 30 HFEAMM N#C[C@@H](C(=O)CNC(=O)CC1CCCC1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000095952856 568667993 /nfs/dbraw/zinc/66/79/93/568667993.db2.gz FIVPBLJFTDBQLL-AWEZNQCLSA-N -1 1 412.515 2.736 50 30 HFEAMM C=CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)[N-]C1=S ZINC000005789317 568733350 /nfs/dbraw/zinc/73/33/50/568733350.db2.gz IITLDHVPDQYMRO-GDNBJRDFSA-N -1 1 410.411 2.595 50 30 HFEAMM CCN(CC)C(=O)c1sc([N-]C(=O)c2c([N+](=O)[O-])c(C)nn2C)c(C#N)c1C ZINC000002782382 568808712 /nfs/dbraw/zinc/80/87/12/568808712.db2.gz HLEYXJYEUDVEHP-UHFFFAOYSA-N -1 1 404.452 2.613 50 30 HFEAMM COc1ccc(-c2nc([N-]C(=O)c3cnc(C4OCCO4)s3)n[nH]2)c(OC)c1 ZINC000328589926 569414826 /nfs/dbraw/zinc/41/48/26/569414826.db2.gz SNRAIJPFDUWVQJ-UHFFFAOYSA-N -1 1 403.420 2.627 50 30 HFEAMM