smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])cc2)s1 ZINC000005345221 552497986 /nfs/dbraw/zinc/49/79/86/552497986.db2.gz OKAPMXRVHWLWJP-DJKKODMXSA-N -2 0 528.366 3.865 40 30 KHEBRL C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000009033574 553201660 /nfs/dbraw/zinc/20/16/60/553201660.db2.gz PUKMCTZYHAKDEA-ZCYZDUQESA-N -2 0 517.619 3.645 40 30 KHEBRL CC(=O)Nc1cccc(C(C)N=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1 ZINC000012532891 553387013 /nfs/dbraw/zinc/38/70/13/553387013.db2.gz RCPXTMJATMJAEE-AFUMVMLFSA-N -2 0 511.516 3.888 40 30 KHEBRL COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c(OC)c1 ZINC000012537994 553388042 /nfs/dbraw/zinc/38/80/42/553388042.db2.gz MKAIYHIDVVZXRJ-YDZHTSKRSA-N -2 0 500.489 3.557 40 30 KHEBRL COc1cccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1OC ZINC000012546614 553391567 /nfs/dbraw/zinc/39/15/67/553391567.db2.gz WDRRONCTEQNULD-YDZHTSKRSA-N -2 0 500.489 3.557 40 30 KHEBRL COCCn1c(C)cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1C ZINC000012548427 553392364 /nfs/dbraw/zinc/39/23/64/553392364.db2.gz GZIPKXXZJCNBAO-ZVHZXABRSA-N -2 0 515.548 3.605 40 30 KHEBRL O=C([O-])COc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000012581865 553399276 /nfs/dbraw/zinc/39/92/76/553399276.db2.gz JOCPHPQXXPFPSK-FSJBWODESA-N -2 0 504.908 3.958 40 30 KHEBRL CCOc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000012648583 553409084 /nfs/dbraw/zinc/40/90/84/553409084.db2.gz PTPFJIISVDSMKY-ZVHZXABRSA-N -2 0 514.516 3.947 40 30 KHEBRL CCOc1cccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1O ZINC000013527962 553469511 /nfs/dbraw/zinc/46/95/11/553469511.db2.gz YNLSHXXLIGTJNZ-YDZHTSKRSA-N -2 0 500.489 3.644 40 30 KHEBRL COCCn1c(C)cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1C ZINC000014359923 553513587 /nfs/dbraw/zinc/51/35/87/553513587.db2.gz SOMHQZVSPLMBJT-ZVHZXABRSA-N -2 0 515.548 3.605 40 30 KHEBRL COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1OC ZINC000015910590 553540873 /nfs/dbraw/zinc/54/08/73/553540873.db2.gz GADAJEPYXDDVCW-YDZHTSKRSA-N -2 0 500.489 3.557 40 30 KHEBRL COc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(OC)c1 ZINC000015910855 553540849 /nfs/dbraw/zinc/54/08/49/553540849.db2.gz KGXVFKLVFKBFRR-ZVHZXABRSA-N -2 0 514.516 3.947 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000059247907 554386833 /nfs/dbraw/zinc/38/68/33/554386833.db2.gz KNTFDOUZKHMKTH-NTEUORMPSA-N -2 0 505.310 3.860 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000059248033 554386948 /nfs/dbraw/zinc/38/69/48/554386948.db2.gz NQRMKNOCBKYGQK-OVCLIPMQSA-N -2 0 505.310 3.860 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000059302072 554388029 /nfs/dbraw/zinc/38/80/29/554388029.db2.gz AWYRQJFEIVFRLU-OVCLIPMQSA-N -2 0 505.310 3.860 40 30 KHEBRL CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@]3(C)C(=O)C[C@]12C ZINC000067910880 554536428 /nfs/dbraw/zinc/53/64/28/554536428.db2.gz AEGZYCGXUREGSM-XQUXNWIESA-N -2 0 590.710 3.725 40 30 biogenic,in-vitro KHEBRL CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@]3(C)C(=O)C[C@]12C ZINC000067910884 554536457 /nfs/dbraw/zinc/53/64/57/554536457.db2.gz AEGZYCGXUREGSM-GCTJOWFJSA-N -2 0 590.710 3.725 40 30 biogenic,in-vitro KHEBRL CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@]3(C)C(=O)C[C@]12C ZINC000067910889 554536446 /nfs/dbraw/zinc/53/64/46/554536446.db2.gz AEGZYCGXUREGSM-CDSNFJGPSA-N -2 0 590.710 3.725 40 30 biogenic,in-vitro KHEBRL CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@]3(C)C(=O)C[C@]12C ZINC000067910890 291801531 /nfs/dbraw/zinc/80/15/31/291801531.db2.gz AEGZYCGXUREGSM-OYDOMDGHSA-N -2 0 590.710 3.725 40 30 biogenic,in-vitro KHEBRL Cc1c(/C(c2ccccc2S(=O)(=O)[O-])=C2/C=C(C(C)C)C(=O)C(CN(CC(=O)[O-])CC(=O)[O-])=C2C)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-] ZINC000095612740 553705771 /nfs/dbraw/zinc/70/57/71/553705771.db2.gz VWUBLPRLXIMEGH-LSWMGQQCSA-N -5 0 756.827 3.797 40 30 KHEBRL Cc1c(/C(c2ccccc2S(=O)(=O)[O-])=C2\C=C(C(C)C)C(=O)C(CN(CC(=O)[O-])CC(=O)[O-])=C2C)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-] ZINC000095713108 553709701 /nfs/dbraw/zinc/70/97/01/553709701.db2.gz VWUBLPRLXIMEGH-ROMHNNFLSA-N -5 0 756.827 3.797 40 30 KHEBRL O=C([O-])[C@H](CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000098001576 554052879 /nfs/dbraw/zinc/05/28/79/554052879.db2.gz PONCGVRGQGMXEF-YFKPBYRVSA-N -3 0 538.232 3.508 40 30 KHEBRL O=C([O-])[C@@H](CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000098001577 554052825 /nfs/dbraw/zinc/05/28/25/554052825.db2.gz PONCGVRGQGMXEF-RXMQYKEDSA-N -3 0 538.232 3.508 40 30 KHEBRL COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000100927237 554524663 /nfs/dbraw/zinc/52/46/63/554524663.db2.gz KJJKWJOUAUJWQE-SYNHURBPSA-N -2 0 521.345 3.853 40 30 KHEBRL COC(=O)[C@@H](c1oc(-c2ccc(Cl)cc2)cc1[O-])[C@H](C(=O)OC)c1oc(-c2ccc(Cl)cc2)cc1[O-] ZINC000100928984 554525858 /nfs/dbraw/zinc/52/58/58/554525858.db2.gz NRTKKFRHCRWLTR-KIHHCIJBSA-N -2 0 531.344 3.890 40 30 KHEBRL COC(=O)[C@@H](c1oc(-c2ccc(Cl)cc2)cc1[O-])[C@H](C(=O)OC)c1oc(-c2ccc(Cl)cc2)cc1[O-] ZINC000100928987 554525800 /nfs/dbraw/zinc/52/58/00/554525800.db2.gz NRTKKFRHCRWLTR-WAPCQROESA-N -2 0 531.344 3.890 40 30 KHEBRL Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)[O-])=C2 ZINC000101211752 1066884275 /nfs/dbraw/zinc/88/42/75/1066884275.db2.gz JMGOORYWTOXUQE-UJCSOFOGSA-N -2 0 572.537 3.732 40 30 KHEBRL O=[N+]([O-])c1cc(Br)cc(/C=N/CC/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c1[O-] ZINC000101667505 554822832 /nfs/dbraw/zinc/82/28/32/554822832.db2.gz NXFPFSRHQMLHSS-OKXCLTPOSA-N -2 0 516.102 3.977 40 30 KHEBRL COc1cc(OC)c(OC)cc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000102980634 555187601 /nfs/dbraw/zinc/18/76/01/555187601.db2.gz TXXKETIGJASKBB-ZMOGYAJESA-N -2 0 530.515 3.566 40 30 KHEBRL COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(OC)c1OC ZINC000102980657 555187569 /nfs/dbraw/zinc/18/75/69/555187569.db2.gz WQUFPPMMCWUHMD-ZMOGYAJESA-N -2 0 530.515 3.566 40 30 KHEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000102980669 555187557 /nfs/dbraw/zinc/18/75/57/555187557.db2.gz NRZHSHQNTBJPTB-LSHDLFTRSA-N -3 0 535.878 3.807 40 30 KHEBRL COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c(OC)c1OC ZINC000102982380 555188629 /nfs/dbraw/zinc/18/86/29/555188629.db2.gz XAUHXNNARKWGMV-ZMOGYAJESA-N -2 0 530.515 3.566 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000103793575 555481608 /nfs/dbraw/zinc/48/16/08/555481608.db2.gz HVJGPIVVVINIJX-LICLKQGHSA-N -2 0 529.343 3.624 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000103842831 571362502 /nfs/dbraw/zinc/36/25/02/571362502.db2.gz YJDWTBGUBRMFRF-DEDYPNTBSA-N -2 0 538.553 3.741 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000103852962 571365732 /nfs/dbraw/zinc/36/57/32/571365732.db2.gz PHBLDOSPBSAWOZ-NTEUORMPSA-N -2 0 519.348 3.611 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000103859561 571367190 /nfs/dbraw/zinc/36/71/90/571367190.db2.gz MQJVDLMUHRFSGT-WOJGMQOQSA-N -2 0 529.343 3.706 40 30 KHEBRL C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000118918800 571445091 /nfs/dbraw/zinc/44/50/91/571445091.db2.gz PUKMCTZYHAKDEA-NVWWKRBDSA-N -2 0 517.619 3.645 40 30 KHEBRL C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000118918801 571445068 /nfs/dbraw/zinc/44/50/68/571445068.db2.gz PUKMCTZYHAKDEA-ZKYJRYEMSA-N -2 0 517.619 3.645 40 30 KHEBRL C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000118918802 571445060 /nfs/dbraw/zinc/44/50/60/571445060.db2.gz PUKMCTZYHAKDEA-WMIMNWNNSA-N -2 0 517.619 3.645 40 30 KHEBRL COC(=O)[C@@H](c1oc(-c2ccc(Cl)cc2)cc1[O-])[C@H](C(=O)OC)c1oc(-c2ccc(Cl)cc2)cc1[O-] ZINC000221834298 571604407 /nfs/dbraw/zinc/60/44/07/571604407.db2.gz NRTKKFRHCRWLTR-UEQSERJNSA-N -2 0 531.344 3.890 40 30 KHEBRL COC(=O)[C@H](c1oc(-c2ccc(Cl)cc2)cc1[O-])[C@H](C(=O)OC)c1oc(-c2ccc(Cl)cc2)cc1[O-] ZINC000221834420 571604414 /nfs/dbraw/zinc/60/44/14/571604414.db2.gz NRTKKFRHCRWLTR-CJRSTVEYSA-N -2 0 531.344 3.890 40 30 KHEBRL C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@@H]1/C=C\C1=CCOC1=O ZINC000229822291 572160121 /nfs/dbraw/zinc/16/01/21/572160121.db2.gz YTHKMAIVPFVDNU-DFWPZVJJSA-N -2 0 532.586 3.599 40 30 KHEBRL CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@]3(C)C(=O)C[C@]12C ZINC000253389187 291506537 /nfs/dbraw/zinc/50/65/37/291506537.db2.gz AEGZYCGXUREGSM-FJOXLKBOSA-N -2 0 590.710 3.725 40 30 biogenic,in-vitro KHEBRL CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@]3(C)C(=O)C[C@@]12C ZINC000253389188 560039314 /nfs/dbraw/zinc/03/93/14/560039314.db2.gz AEGZYCGXUREGSM-ITNGGQRMSA-N -2 0 590.710 3.725 40 30 biogenic,in-vitro KHEBRL CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@@]3(C)C(=O)C[C@@]12C ZINC000253389189 560039334 /nfs/dbraw/zinc/03/93/34/560039334.db2.gz AEGZYCGXUREGSM-KGUCJZONSA-N -2 0 590.710 3.725 40 30 biogenic,in-vitro KHEBRL CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@@]3(C)C(=O)C[C@]12C ZINC000253389190 560039332 /nfs/dbraw/zinc/03/93/32/560039332.db2.gz AEGZYCGXUREGSM-KKCDUWNBSA-N -2 0 590.710 3.725 40 30 biogenic,in-vitro KHEBRL COC(=O)[C@@H](c1oc(-c2ccc(Cl)cc2)cc1[O-])[C@H](C(=O)OC)c1oc(-c2ccc(Cl)cc2)cc1[O-] ZINC000253570513 572300372 /nfs/dbraw/zinc/30/03/72/572300372.db2.gz NRTKKFRHCRWLTR-NVPYSNMXSA-N -2 0 531.344 3.890 40 30 KHEBRL Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)cc1 ZINC000408721303 1066557679 /nfs/dbraw/zinc/55/76/79/1066557679.db2.gz OEZMWXKSNXOFKH-GATIEOLUSA-N -2 0 504.894 3.662 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408779188 1066576079 /nfs/dbraw/zinc/57/60/79/1066576079.db2.gz BPKLCLGSCFSRFI-CXUHLZMHSA-N -2 0 519.735 3.961 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408783276 1066577780 /nfs/dbraw/zinc/57/77/80/1066577780.db2.gz NNWZEBOUFJGUHM-VCHYOVAHSA-N -2 0 513.344 3.924 40 30 KHEBRL COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408790274 1066213512 /nfs/dbraw/zinc/21/35/12/1066213512.db2.gz OPKCZLVZHMKHCN-BAMQPGQCSA-N -2 0 568.345 3.695 40 30 KHEBRL COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408795496 1066578328 /nfs/dbraw/zinc/57/83/28/1066578328.db2.gz LJIVXIZIWFWVEF-BAMQPGQCSA-N -2 0 521.345 3.853 40 30 KHEBRL CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(I)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408798812 1066214538 /nfs/dbraw/zinc/21/45/38/1066214538.db2.gz XEPMXOITRAKUJX-OZQNAZOOSA-N -2 0 538.319 3.687 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000408843551 1066220487 /nfs/dbraw/zinc/22/04/87/1066220487.db2.gz FZFJAXWJIYUMNI-LICLKQGHSA-N -2 0 545.411 3.789 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408853741 1066222328 /nfs/dbraw/zinc/22/23/28/1066222328.db2.gz XJTYQQMHPKWJKF-VCHYOVAHSA-N -2 0 513.344 3.924 40 30 KHEBRL C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC ZINC000408939368 1066236355 /nfs/dbraw/zinc/23/63/55/1066236355.db2.gz RXLGEEXVORKEDZ-MHWRWJLKSA-N -2 0 562.316 3.619 40 30 KHEBRL C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC ZINC000408946007 1066620768 /nfs/dbraw/zinc/62/07/68/1066620768.db2.gz XWHOMFVLTHINFA-MHWRWJLKSA-N -2 0 515.316 3.777 40 30 KHEBRL C=CCOc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1Br ZINC000409064753 1066701808 /nfs/dbraw/zinc/70/18/08/1066701808.db2.gz FDEUNTZTXZUCPL-UHFFFAOYSA-N -2 0 646.383 3.901 40 30 KHEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(I)c1OCC(=O)[O-] ZINC000409065010 1066701173 /nfs/dbraw/zinc/70/11/73/1066701173.db2.gz KDJJONKZVCFYTN-UHFFFAOYSA-N -2 0 595.386 3.651 40 30 KHEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)[O-] ZINC000409065045 1066700472 /nfs/dbraw/zinc/70/04/72/1066700472.db2.gz GVMSWLBQPWWILV-UHFFFAOYSA-N -2 0 511.571 3.929 40 30 KHEBRL C=CCOc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OCC ZINC000409067898 1066708516 /nfs/dbraw/zinc/70/85/16/1066708516.db2.gz ROZIVLJLOYYEAV-UHFFFAOYSA-N -2 0 611.540 3.537 40 30 KHEBRL COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)[O-] ZINC000409069801 1066707212 /nfs/dbraw/zinc/70/72/12/1066707212.db2.gz AIZGPAWMVNJGNE-UHFFFAOYSA-N -2 0 503.935 3.700 40 30 KHEBRL C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(OCC)c1OCC(=O)[O-] ZINC000409070091 1066706987 /nfs/dbraw/zinc/70/69/87/1066706987.db2.gz KNLDGVHEBDVACD-UHFFFAOYSA-N -2 0 509.555 3.775 40 30 KHEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)[O-])c(Br)c2)C2=C1CCCC2=O ZINC000409070535 1066706977 /nfs/dbraw/zinc/70/69/77/1066706977.db2.gz YYCJCJFVLZWTLE-UHFFFAOYSA-N -2 0 518.360 3.801 40 30 KHEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(Br)c1OCC(=O)[O-] ZINC000409071133 1066706542 /nfs/dbraw/zinc/70/65/42/1066706542.db2.gz DVWOBWWLJKAORH-UHFFFAOYSA-N -2 0 548.386 3.809 40 30 KHEBRL COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Br)c1OCC(=O)[O-] ZINC000409073237 1066705322 /nfs/dbraw/zinc/70/53/22/1066705322.db2.gz GGVDUZUWMGJTND-UHFFFAOYSA-N -2 0 548.386 3.809 40 30 KHEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)[O-] ZINC000409074088 1066704588 /nfs/dbraw/zinc/70/45/88/1066704588.db2.gz XTQOTSSFGDFLJQ-UHFFFAOYSA-N -2 0 503.935 3.700 40 30 KHEBRL C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(OC)c1OCC(=O)[O-] ZINC000409074139 1066704614 /nfs/dbraw/zinc/70/46/14/1066704614.db2.gz SCVNCSFJBSDBMI-UHFFFAOYSA-N -2 0 509.555 3.775 40 30 KHEBRL COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(I)c1OCC(=O)[O-] ZINC000409074238 1066704688 /nfs/dbraw/zinc/70/46/88/1066704688.db2.gz YUQLDFSILYJQOS-UHFFFAOYSA-N -2 0 595.386 3.651 40 30 KHEBRL C=CCOc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1Cl ZINC000409095570 1066715694 /nfs/dbraw/zinc/71/56/94/1066715694.db2.gz HWZCZSOHMYOJOU-UHFFFAOYSA-N -2 0 557.481 3.683 40 30 KHEBRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000409103754 1066726677 /nfs/dbraw/zinc/72/66/77/1066726677.db2.gz FNEKVZRPOLKSRA-UHFFFAOYSA-N -2 0 628.132 3.924 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000409124684 1066735356 /nfs/dbraw/zinc/73/53/56/1066735356.db2.gz LICIVWQTUROFCF-FYJGNVAPSA-N -2 0 552.580 3.737 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000409193018 1066761927 /nfs/dbraw/zinc/76/19/27/1066761927.db2.gz HDVKBHVDNBDRHD-FYJGNVAPSA-N -2 0 552.580 3.737 40 30 KHEBRL CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc(I)c1OCC(=O)[O-] ZINC000409333084 1066795853 /nfs/dbraw/zinc/79/58/53/1066795853.db2.gz BUVWUVASXPMHQV-PJSLTAKOSA-N -2 0 559.407 3.985 40 30 KHEBRL CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc(I)c1OCC(=O)[O-] ZINC000409333086 1066795709 /nfs/dbraw/zinc/79/57/09/1066795709.db2.gz BUVWUVASXPMHQV-QIZSJGAPSA-N -2 0 559.407 3.985 40 30 KHEBRL C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409336747 1066797090 /nfs/dbraw/zinc/79/70/90/1066797090.db2.gz QFLQDHQKGCWVHG-WQRHYEAKSA-N -2 0 513.344 3.870 40 30 KHEBRL COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(I)c1OCC(=O)[O-] ZINC000409337630 1066799215 /nfs/dbraw/zinc/79/92/15/1066799215.db2.gz WISDYXQOSQGELL-JMIIPRBYSA-N -2 0 516.338 3.638 40 30 KHEBRL COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(I)c1OCC(=O)[O-] ZINC000409337631 1066799031 /nfs/dbraw/zinc/79/90/31/1066799031.db2.gz WISDYXQOSQGELL-NDVABJKMSA-N -2 0 516.338 3.638 40 30 KHEBRL CCc1nnc(C2=C([O-])C(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)SC2=N)s1 ZINC000409337692 1066799287 /nfs/dbraw/zinc/79/92/87/1066799287.db2.gz YCLUYUUKCCBLHF-OBKPUWMWSA-N -2 0 545.380 3.595 40 30 KHEBRL CCc1nnc(C2=C([O-])C(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)SC2=N)s1 ZINC000409337693 1066799704 /nfs/dbraw/zinc/79/97/04/1066799704.db2.gz YCLUYUUKCCBLHF-TWQSIPHUSA-N -2 0 545.380 3.595 40 30 KHEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409374391 1066810461 /nfs/dbraw/zinc/81/04/61/1066810461.db2.gz OJXQZVNFIOZFDU-LPYMAVHISA-N -2 0 516.506 3.956 40 30 KHEBRL Cc1c(CN(CC(=O)[O-])CC(=O)[O-])c(O)c(C(C)C)cc1[C@@]1(c2ccc(C(C)C)c(O)c2CN(CC(=O)[O-])CC(=O)[O-])OS(=O)(=O)c2ccccc21 ZINC000575623560 1066491646 /nfs/dbraw/zinc/49/16/46/1066491646.db2.gz BMVRNYMDRDJROV-BHVANESWSA-N -4 0 742.800 3.606 40 30 in-vitro KHEBRL Cc1c(CN(CC(=O)[O-])CC(=O)[O-])c(O)c(C(C)C)cc1[C@]1(c2ccc(C(C)C)c(O)c2CN(CC(=O)[O-])CC(=O)[O-])OS(=O)(=O)c2ccccc21 ZINC000575623561 1066491471 /nfs/dbraw/zinc/49/14/71/1066491471.db2.gz BMVRNYMDRDJROV-PSXMRANNSA-N -4 0 742.800 3.606 40 30 in-vitro KHEBRL