smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(N=NC(C(C)=O)C(N)=O)c2)cc1Br ZINC000013145936 553454879 /nfs/dbraw/zinc/45/48/79/553454879.db2.gz LEIJJMHYQSQJRI-JWGURIENSA-N -1 1 503.762 2.754 40 30 KFEBMM CN(CCO)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000014361244 553514533 /nfs/dbraw/zinc/51/45/33/553514533.db2.gz KRJHDDMEYKJMKP-BUVRLJJBSA-N -1 1 513.532 2.968 40 30 KFEBMM CN(CCO)c1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000014361244 553514532 /nfs/dbraw/zinc/51/45/32/553514532.db2.gz KRJHDDMEYKJMKP-BUVRLJJBSA-N -1 1 513.532 2.968 40 30 KFEBMM COc1ccc(OC)c(C=NNc2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)[n-]2)c1 ZINC000020228841 553616758 /nfs/dbraw/zinc/61/67/58/553616758.db2.gz WAGSGXJZVZSFFR-BRJLIKDPSA-N -1 1 512.592 2.962 40 30 KFEBMM COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N=C([O-])N[C@H]2CCC[C@H](O)C2)cc1 ZINC000033902934 553976110 /nfs/dbraw/zinc/97/61/10/553976110.db2.gz VFBAJFAMXTVSQA-ROUUACIJSA-N -1 1 510.012 2.817 40 30 in-vitro KFEBMM COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)N[C@H]2CCC[C@H](O)C2)cc1 ZINC000033902934 553976106 /nfs/dbraw/zinc/97/61/06/553976106.db2.gz VFBAJFAMXTVSQA-ROUUACIJSA-N -1 1 510.012 2.817 40 30 in-vitro KFEBMM Cc1cc(C=NNc2nc(C)cc(=O)[n-]2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000097980687 553990362 /nfs/dbraw/zinc/99/03/62/553990362.db2.gz GDLOJSYWNPKSAL-WPWMEQJKSA-N -1 1 539.662 2.553 40 30 KFEBMM CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000098209176 562806042 /nfs/dbraw/zinc/80/60/42/562806042.db2.gz SIFKNECWLVONIH-INIZCTEOSA-N -1 1 522.471 2.879 40 30 in-vitro KFEBMM C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000102618849 554985499 /nfs/dbraw/zinc/98/54/99/554985499.db2.gz RBZFHZPRCFJKRC-NNMXDRDESA-N -1 1 527.521 2.606 40 30 KFEBMM C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000102618853 554985489 /nfs/dbraw/zinc/98/54/89/554985489.db2.gz RBZFHZPRCFJKRC-WOIUINJBSA-N -1 1 527.521 2.606 40 30 KFEBMM COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(N=NC(C(C)=O)C(N)=O)c2)cc1Br ZINC000102949415 555172457 /nfs/dbraw/zinc/17/24/57/555172457.db2.gz LEIJJMHYQSQJRI-CJLVFECKSA-N -1 1 503.762 2.754 40 30 KFEBMM Cc1cc(C=NNc2nc(C)cc(=O)[n-]2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000102985567 555190688 /nfs/dbraw/zinc/19/06/88/555190688.db2.gz GDLOJSYWNPKSAL-PKAZHMFMSA-N -1 1 539.662 2.553 40 30 KFEBMM CC#C[C@@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000103263605 555347016 /nfs/dbraw/zinc/34/70/16/555347016.db2.gz SIFKNECWLVONIH-MRXNPFEDSA-N -1 1 522.471 2.879 40 30 KFEBMM Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2/C=C(C)C(=O)C(C[N@@H+](C)CC(=O)[O-])=C2)cc(C[NH+](C)CC(=O)[O-])c1O ZINC000103666307 555462029 /nfs/dbraw/zinc/46/20/29/555462029.db2.gz FQELMACOLYJXDN-NHFJDJAPSA-N -1 1 584.647 2.737 40 30 KFEBMM Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2/C=C(C)C(=O)C(C[N@H+](C)CC(=O)[O-])=C2)cc(C[NH+](C)CC(=O)[O-])c1O ZINC000103666307 555462028 /nfs/dbraw/zinc/46/20/28/555462028.db2.gz FQELMACOLYJXDN-NHFJDJAPSA-N -1 1 584.647 2.737 40 30 KFEBMM Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2/C=C(C)C(=O)C(C[NH+](C)CC(=O)[O-])=C2)cc(C[N@@H+](C)CC(=O)[O-])c1O ZINC000103666307 555462026 /nfs/dbraw/zinc/46/20/26/555462026.db2.gz FQELMACOLYJXDN-NHFJDJAPSA-N -1 1 584.647 2.737 40 30 KFEBMM CCCCCCC[C@H](Oc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc-2c1)C(=O)OC ZINC000104823943 571386668 /nfs/dbraw/zinc/38/66/68/571386668.db2.gz MPYCQJDTFYUOKP-DMWNITKNSA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@@H](Oc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc-2c1)C(=O)OC ZINC000104823946 571386680 /nfs/dbraw/zinc/38/66/80/571386680.db2.gz MPYCQJDTFYUOKP-KFQQZXCDSA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@H](Oc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc-2c1)C(=O)OC ZINC000104823948 571386659 /nfs/dbraw/zinc/38/66/59/571386659.db2.gz MPYCQJDTFYUOKP-XVBAGWDUSA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@@H](Oc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc-2c1)C(=O)OC ZINC000104823949 571386581 /nfs/dbraw/zinc/38/65/81/571386581.db2.gz MPYCQJDTFYUOKP-XINISLGXSA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@H](Oc1cc([O-])c2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O)C(=O)OC ZINC000254744057 572303432 /nfs/dbraw/zinc/30/34/32/572303432.db2.gz MPYCQJDTFYUOKP-BBZIGTPSSA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@H](Oc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1)C(=O)OC ZINC000254744057 572303431 /nfs/dbraw/zinc/30/34/31/572303431.db2.gz MPYCQJDTFYUOKP-BBZIGTPSSA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@@H](Oc1cc([O-])c2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O)C(=O)OC ZINC000254744058 572303400 /nfs/dbraw/zinc/30/34/00/572303400.db2.gz MPYCQJDTFYUOKP-HOYHJLGFSA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@@H](Oc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1)C(=O)OC ZINC000254744058 572303399 /nfs/dbraw/zinc/30/33/99/572303399.db2.gz MPYCQJDTFYUOKP-HOYHJLGFSA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@@H](Oc1cc([O-])c2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O)C(=O)OC ZINC000254744059 572303425 /nfs/dbraw/zinc/30/34/25/572303425.db2.gz MPYCQJDTFYUOKP-POOMENRKSA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@@H](Oc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1)C(=O)OC ZINC000254744059 572303424 /nfs/dbraw/zinc/30/34/24/572303424.db2.gz MPYCQJDTFYUOKP-POOMENRKSA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@H](Oc1cc([O-])c2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O)C(=O)OC ZINC000254744060 572303440 /nfs/dbraw/zinc/30/34/40/572303440.db2.gz MPYCQJDTFYUOKP-ZBFQROOESA-N -1 1 602.633 2.625 40 30 KFEBMM CCCCCCC[C@H](Oc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1)C(=O)OC ZINC000254744060 572303439 /nfs/dbraw/zinc/30/34/39/572303439.db2.gz MPYCQJDTFYUOKP-ZBFQROOESA-N -1 1 602.633 2.625 40 30 KFEBMM CC(=O)N[C@@H](/C=N/[O-])[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1 ZINC000258840305 572322580 /nfs/dbraw/zinc/32/25/80/572322580.db2.gz ZUCDZDBXQFFLCZ-PFJNSTMBSA-N -1 1 548.548 2.620 40 30 KFEBMM O=[N+]([O-])c1cc(Br)c([O-])c(C=N[N-]c2nc(NCc3ccccc3)nc(N3CCOCC3)[nH+]2)c1 ZINC000408718467 1059564004 /nfs/dbraw/zinc/56/40/04/1059564004.db2.gz PPVRXAKXZVWPIJ-ZMOGYAJESA-N -1 1 529.355 2.565 40 30 KFEBMM O=[N+]([O-])c1cc(Br)c([O-])c(C=N[N-]c2nc(N3CCOCC3)nc(NCc3ccccc3)[nH+]2)c1 ZINC000408718467 1059563981 /nfs/dbraw/zinc/56/39/81/1059563981.db2.gz PPVRXAKXZVWPIJ-ZMOGYAJESA-N -1 1 529.355 2.565 40 30 KFEBMM O=[N+]([O-])c1cc(Br)cc(C=N[N-]c2nc(NCc3ccccc3)nc(N3CCOCC3)[nH+]2)c1[O-] ZINC000408718483 1059564094 /nfs/dbraw/zinc/56/40/94/1059564094.db2.gz QQOGCUQWANBGJC-ZMOGYAJESA-N -1 1 529.355 2.565 40 30 KFEBMM O=[N+]([O-])c1cc(Br)cc(C=N[N-]c2nc(N3CCOCC3)nc(NCc3ccccc3)[nH+]2)c1[O-] ZINC000408718483 1059564074 /nfs/dbraw/zinc/56/40/74/1059564074.db2.gz QQOGCUQWANBGJC-ZMOGYAJESA-N -1 1 529.355 2.565 40 30 KFEBMM C#CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1I ZINC000408902265 1059580859 /nfs/dbraw/zinc/58/08/59/1059580859.db2.gz GPAHMSGFGUTOJE-YRNVUSSQSA-N -1 1 578.169 2.721 40 30 KFEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OCC)c(I)c2)C(=O)[N-]C1=S ZINC000408902333 1059580816 /nfs/dbraw/zinc/58/08/16/1059580816.db2.gz HMYOOOZLGURZCN-IZZDOVSWSA-N -1 1 579.210 2.808 40 30 KFEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OC)c(I)c2)C(=O)[N-]C1=S ZINC000408902832 1059017948 /nfs/dbraw/zinc/01/79/48/1059017948.db2.gz LTJCWDNAPCVNAA-WEVVVXLNSA-N -1 1 554.147 2.717 40 30 KFEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(NC)c(I)c2)C(=O)[N-]C1=S ZINC000408903072 1059580727 /nfs/dbraw/zinc/58/07/27/1059580727.db2.gz OTDZMADGYAGMLB-WEVVVXLNSA-N -1 1 553.163 2.750 40 30 KFEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OCC)c(I)c2)C(=O)[N-]C1=S ZINC000408903344 1059018169 /nfs/dbraw/zinc/01/81/69/1059018169.db2.gz RFVVBHJNTRYZCS-IZZDOVSWSA-N -1 1 626.210 2.650 40 30 KFEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C(=O)[N-]C1=S ZINC000408903359 1059018451 /nfs/dbraw/zinc/01/84/51/1059018451.db2.gz RNPRXTCLCJTCHK-BJMVGYQFSA-N -1 1 518.183 2.576 40 30 KFEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OCC)c(Br)c2)C(=O)[N-]C1=S ZINC000408903398 1059580508 /nfs/dbraw/zinc/58/05/08/1059580508.db2.gz STRCQVHJXZGPBC-IZZDOVSWSA-N -1 1 532.210 2.966 40 30 KFEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(I)c2)C(=O)[N-]C1=S ZINC000408903610 1059580776 /nfs/dbraw/zinc/58/07/76/1059580776.db2.gz UKVSQQLRMHHPBT-WEVVVXLNSA-N -1 1 507.147 2.875 40 30 KFEBMM C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1I ZINC000408903779 1059018621 /nfs/dbraw/zinc/01/86/21/1059018621.db2.gz YXUBRQMJRHPBQB-YRNVUSSQSA-N -1 1 531.169 2.878 40 30 KFEBMM CN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C(=O)[N-]C1=S ZINC000408912826 1059582217 /nfs/dbraw/zinc/58/22/17/1059582217.db2.gz SFFWLZSDQTZJIC-OVCLIPMQSA-N -1 1 503.321 2.998 40 30 KFEBMM C=CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1I ZINC000408917341 1059584991 /nfs/dbraw/zinc/58/49/91/1059584991.db2.gz RKIHLFZVCIRHSN-WEVVVXLNSA-N -1 1 554.147 2.717 40 30 KFEBMM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc([O-])c(Br)c1 ZINC000408949385 1059601402 /nfs/dbraw/zinc/60/14/02/1059601402.db2.gz LLGPXQAJBQTXOB-FJLGLVMOSA-N -1 1 563.405 2.675 40 30 KFEBMM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc([O-])c(Br)c1 ZINC000408949388 1059601287 /nfs/dbraw/zinc/60/12/87/1059601287.db2.gz LLGPXQAJBQTXOB-ROKKHWFHSA-N -1 1 563.405 2.675 40 30 KFEBMM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc([O-])c(Br)c1 ZINC000408949390 1059601355 /nfs/dbraw/zinc/60/13/55/1059601355.db2.gz LLGPXQAJBQTXOB-SJLPXIOISA-N -1 1 563.405 2.675 40 30 KFEBMM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc([O-])c(Br)c1 ZINC000408949393 1059601222 /nfs/dbraw/zinc/60/12/22/1059601222.db2.gz LLGPXQAJBQTXOB-SKALTOFESA-N -1 1 563.405 2.675 40 30 KFEBMM CO[C@@H]1CCC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000514287798 560036005 /nfs/dbraw/zinc/03/60/05/560036005.db2.gz BKZZKHOQQRRSTK-IOLNBFKMSA-N -1 1 578.659 2.932 40 30 biogenic,in-vitro KFEBMM CO[C@H]1CCC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000514287799 560035972 /nfs/dbraw/zinc/03/59/72/560035972.db2.gz BKZZKHOQQRRSTK-KNYGCPITSA-N -1 1 578.659 2.932 40 30 biogenic,in-vitro KFEBMM CO[C@H]1C[C@@H](C)C=C2C([O-])=C(NC(=O)C(C)=CCC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@H]1O)C(=O)C(=O)C2OC ZINC000514287800 560035979 /nfs/dbraw/zinc/03/59/79/560035979.db2.gz BKZZKHOQQRRSTK-LFPKUKIYSA-N -1 1 578.659 2.932 40 30 biogenic,in-vitro KFEBMM CO[C@@H]1CCC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000514287801 560035996 /nfs/dbraw/zinc/03/59/96/560035996.db2.gz BKZZKHOQQRRSTK-OESHOALESA-N -1 1 578.659 2.932 40 30 biogenic,in-vitro KFEBMM CO[C@H]1C=CC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000514287996 560035675 /nfs/dbraw/zinc/03/56/75/560035675.db2.gz JBGGGJXLNZQZKM-HGADLEAYSA-N -1 1 576.643 2.708 40 30 biogenic,in-vitro KFEBMM CO[C@H]1C=CC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000514287999 560035681 /nfs/dbraw/zinc/03/56/81/560035681.db2.gz JBGGGJXLNZQZKM-MWHKMRJGSA-N -1 1 576.643 2.708 40 30 biogenic,in-vitro KFEBMM CO[C@@H]1C=CC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000514288000 560035689 /nfs/dbraw/zinc/03/56/89/560035689.db2.gz JBGGGJXLNZQZKM-QPKNLGPOSA-N -1 1 576.643 2.708 40 30 biogenic,in-vitro KFEBMM CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C([O-])=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O)C2=O ZINC000585660703 1059488672 /nfs/dbraw/zinc/48/86/72/1059488672.db2.gz KKZJVQQMUCBLHR-XIAHMUJLSA-N -1 1 546.617 2.734 40 30 biogenic,in-vitro KFEBMM CO[C@H]1CCC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000958322908 1059750747 /nfs/dbraw/zinc/75/07/47/1059750747.db2.gz BKZZKHOQQRRSTK-CYELJJMNSA-N -1 1 578.659 2.932 40 30 KFEBMM CO[C@@H]1CCC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000958322909 1059750786 /nfs/dbraw/zinc/75/07/86/1059750786.db2.gz BKZZKHOQQRRSTK-DIPPVDBQSA-N -1 1 578.659 2.932 40 30 KFEBMM CO[C@@H]1CCC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000958322910 1059751371 /nfs/dbraw/zinc/75/13/71/1059751371.db2.gz BKZZKHOQQRRSTK-HHZHFWGMSA-N -1 1 578.659 2.932 40 30 KFEBMM CO[C@H]1C[C@@H](C)C=C2C([O-])=C(NC(=O)C(C)=CCC[C@H](OC)[C@@H](OC(N)=O)C(C)=C[C@@H](C)[C@H]1O)C(=O)C(=O)C2OC ZINC000958322911 1059751480 /nfs/dbraw/zinc/75/14/80/1059751480.db2.gz BKZZKHOQQRRSTK-IONCJPJOSA-N -1 1 578.659 2.932 40 30 KFEBMM CO[C@H]1C=CC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000958322912 1059751505 /nfs/dbraw/zinc/75/15/05/1059751505.db2.gz JBGGGJXLNZQZKM-CYELJJMNSA-N -1 1 576.643 2.708 40 30 KFEBMM CO[C@@H]1C=CC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000958322913 1059751540 /nfs/dbraw/zinc/75/15/40/1059751540.db2.gz JBGGGJXLNZQZKM-DIPPVDBQSA-N -1 1 576.643 2.708 40 30 KFEBMM CO[C@@H]1C=CC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000958322914 1059751397 /nfs/dbraw/zinc/75/13/97/1059751397.db2.gz JBGGGJXLNZQZKM-HHZHFWGMSA-N -1 1 576.643 2.708 40 30 KFEBMM CO[C@H]1C=CC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000958322915 1059751422 /nfs/dbraw/zinc/75/14/22/1059751422.db2.gz JBGGGJXLNZQZKM-IONCJPJOSA-N -1 1 576.643 2.708 40 30 KFEBMM