smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccnc(NS(=O)(=O)c2ccc(NN=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)n1 ZINC000001563192 551684301 /nfs/dbraw/zinc/68/43/01/551684301.db2.gz BFJBCUOZOVCSQB-UHFFFAOYSA-N 0 1 527.566 3.349 40 30 KGEBMN Cc1cccc(/C=N/N=C2\NC(=O)C(C)S2)c1OS(=O)(=O)c1ccc(I)cc1 ZINC000003168358 552298528 /nfs/dbraw/zinc/29/85/28/552298528.db2.gz XCAAKUQDUQALHO-QDBSGRMGSA-N 0 1 529.381 3.309 40 30 KGEBMN Cc1ccc(S(=O)(=O)N/N=C\c2cc(I)cc(I)c2O)cc1 ZINC000005496257 552503631 /nfs/dbraw/zinc/50/36/31/552503631.db2.gz JWDZHJMUZDGPHP-IUXPMGMMSA-N 0 1 542.136 3.222 40 30 KGEBMN O=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1 ZINC000006143043 552544886 /nfs/dbraw/zinc/54/48/86/552544886.db2.gz FWUSBTITJXQIFJ-FJEPWZHXSA-N 0 1 538.549 3.315 40 30 KGEBMN CCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(I)cc3)c2)NC1=O ZINC000006271533 552575781 /nfs/dbraw/zinc/57/57/81/552575781.db2.gz NIXLXVZFLDRYLL-MBTVCVBTSA-N 0 1 529.381 3.390 40 30 KGEBMN O=C1N/C(=N\O)S/C1=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009056896 553204492 /nfs/dbraw/zinc/20/44/92/553204492.db2.gz ANSSCKMCVROVJJ-ZSOIEALJSA-N 0 1 500.308 3.074 40 30 KGEBMN Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000012573936 553398454 /nfs/dbraw/zinc/39/84/54/553398454.db2.gz UXZVMLDMKCQXQO-OEAKJJBVSA-N 0 1 504.956 3.209 40 30 KGEBMN CCOC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(=O)c1nn2c(nc(=O)c3ccc(Cl)cc32)s1 ZINC000013133262 553451705 /nfs/dbraw/zinc/45/17/05/553451705.db2.gz DLRJTIIDIKHOBK-IWIPYMOSSA-N 0 1 500.880 3.080 40 30 KGEBMN C#CCN(Cc1cc2c(cc1Cl)nc(CN1CCN(C)CC1)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000022036130 553723284 /nfs/dbraw/zinc/72/32/84/553723284.db2.gz LWTCFUSGPRGUBX-UHFFFAOYSA-N 0 1 584.124 3.299 40 30 KGEBMN Brc1cc2c(cc1C=NN=c1nc(NCc3ccccc3)[nH]c(N3CCOCC3)n1)OCO2 ZINC000033921838 553976570 /nfs/dbraw/zinc/97/65/70/553976570.db2.gz ODBWVOYCXCISMV-DHRITJCHSA-N 0 1 512.368 3.258 40 30 KGEBMN C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1)S(C)(=O)=O ZINC000038756592 554276972 /nfs/dbraw/zinc/27/69/72/554276972.db2.gz BUMALZBCALRESK-UHFFFAOYSA-N 0 1 515.617 3.099 40 30 KGEBMN CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 ZINC000059490075 554399052 /nfs/dbraw/zinc/39/90/52/554399052.db2.gz VCMGZSCBGGNDCO-CIAFOILYSA-N 0 1 505.538 3.084 40 30 KGEBMN CC1(C)OC(=O)C(N=Nc2ccccc2N=C2OC(C)(C)OC(=O)C2N=Nc2ccccc2[N+](=O)[O-])C(=O)O1 ZINC000059662716 554420605 /nfs/dbraw/zinc/42/06/05/554420605.db2.gz QIVANAKVNGJXPZ-PANVPWAQSA-N 0 1 538.473 3.006 40 30 KGEBMN O=C(C/N=C(\CN(c1ccccc1)c1ccccc1)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCNCC1 ZINC000073333659 553653328 /nfs/dbraw/zinc/65/33/28/553653328.db2.gz DIINZOMFOFSCAM-ZZIIXHQDSA-N 0 1 563.527 3.459 40 30 KGEBMN Cn1c2nc(NN=Cc3cc(Br)ccc3O)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000096306384 553749116 /nfs/dbraw/zinc/74/91/16/553749116.db2.gz SPWZIMLYVRWYHJ-YSURURNPSA-N 0 1 517.771 3.050 40 30 KGEBMN COc1ccc(Br)cc1C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1 ZINC000096306657 553749478 /nfs/dbraw/zinc/74/94/78/553749478.db2.gz JNMDEFYHJOYFND-BRJLIKDPSA-N 0 1 511.380 3.008 40 30 KGEBMN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000097939681 553760563 /nfs/dbraw/zinc/76/05/63/553760563.db2.gz PDQVVNCQRZRKFZ-CCMJGWDWSA-N 0 1 534.587 3.218 40 30 KGEBMN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000097939682 553760432 /nfs/dbraw/zinc/76/04/32/553760432.db2.gz PDQVVNCQRZRKFZ-OACQNMCBSA-N 0 1 534.587 3.218 40 30 KGEBMN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc(I)c(O)c(I)c1)[C@H]1C=C[C@@H]2CC1 ZINC000097965482 553905146 /nfs/dbraw/zinc/90/51/46/553905146.db2.gz IAAJMWNGHISLOM-JHZXCRQDSA-N 0 1 548.118 3.133 40 30 KGEBMN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(I)c(O)c(I)c1)[C@@H]1C=C[C@H]2CC1 ZINC000097965483 553905092 /nfs/dbraw/zinc/90/50/92/553905092.db2.gz IAAJMWNGHISLOM-HENWDCPTSA-N 0 1 548.118 3.133 40 30 KGEBMN O=S(=O)(c1ccc(NC(=S)N/N=C/c2cc(Br)cc(Br)c2O)cc1)N1CCOCC1 ZINC000097980882 553990998 /nfs/dbraw/zinc/99/09/98/553990998.db2.gz OGRFAJYIVRCVLF-SRZZPIQSSA-N 0 1 578.308 3.259 40 30 KGEBMN COc1ccccc1NC(=O)C(N=Nc1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1)C(C)=O ZINC000097982643 554004302 /nfs/dbraw/zinc/00/43/02/554004302.db2.gz ZVFBMINNEYWYCJ-GKPLWNPISA-N 0 1 576.635 3.289 40 30 KGEBMN CCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(I)cc3)c2)NC1=O ZINC000097983690 554010985 /nfs/dbraw/zinc/01/09/85/554010985.db2.gz NIXLXVZFLDRYLL-YODDIOPGSA-N 0 1 529.381 3.390 40 30 KGEBMN Cc1cccc(/C=N/N=C2\NC(=O)C(C)S2)c1OS(=O)(=O)c1ccc(I)cc1 ZINC000097983708 554010967 /nfs/dbraw/zinc/01/09/67/554010967.db2.gz XCAAKUQDUQALHO-HMASQMOLSA-N 0 1 529.381 3.309 40 30 KGEBMN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1c(C)nn2c1nc(N1CCOCC1)c1ccccc12 ZINC000097984163 554014669 /nfs/dbraw/zinc/01/46/69/554014669.db2.gz BBQNQVLZUSANCM-WPWMEQJKSA-N 0 1 566.644 3.412 40 30 KGEBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(I)c1OCC#N ZINC000100215963 554250330 /nfs/dbraw/zinc/25/03/30/554250330.db2.gz LFQZPDSTWKOMTK-NTEUORMPSA-N 0 1 519.320 3.033 40 30 KGEBMN Cc1ccc(Sc2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2[N+](=O)[O-])cc1 ZINC000100369187 193905296 /nfs/dbraw/zinc/90/52/96/193905296.db2.gz URQFJKILBGIPIS-ONUIUJJFSA-N 0 1 536.618 3.359 40 30 KGEBMN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1cc(Br)cc(Br)c1O ZINC000102983810 555189721 /nfs/dbraw/zinc/18/97/21/555189721.db2.gz NVZFXLDYLKGDOQ-KEBDBYFISA-N 0 1 564.212 3.292 40 30 KGEBMN CCCCCCCCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc1)c2=O ZINC000103011667 555206415 /nfs/dbraw/zinc/20/64/15/555206415.db2.gz KCTBPHHYESJCDU-VOXFHEFUSA-N 0 1 544.597 3.084 40 30 KGEBMN CCCCCCCCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc1)c2=O ZINC000103011672 555206434 /nfs/dbraw/zinc/20/64/34/555206434.db2.gz KCTBPHHYESJCDU-NHPCEFOQSA-N 0 1 544.597 3.084 40 30 KGEBMN CCCCCCCCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000103011678 555206470 /nfs/dbraw/zinc/20/64/70/555206470.db2.gz KCTBPHHYESJCDU-BIFPFWOLSA-N 0 1 544.597 3.084 40 30 KGEBMN CCCCCCCCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000103011683 555206398 /nfs/dbraw/zinc/20/63/98/555206398.db2.gz KCTBPHHYESJCDU-YDLJEAQOSA-N 0 1 544.597 3.084 40 30 KGEBMN CCCCCCCCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc1)c2=O ZINC000103247625 555343850 /nfs/dbraw/zinc/34/38/50/555343850.db2.gz KCTBPHHYESJCDU-NUKLZVDMSA-N 0 1 544.597 3.084 40 30 KGEBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC#N ZINC000103852168 571365371 /nfs/dbraw/zinc/36/53/71/571365371.db2.gz GVMJWWIKOIKMNV-XYOKQWHBSA-N 0 1 537.310 3.173 40 30 KGEBMN C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000103852172 571365256 /nfs/dbraw/zinc/36/52/56/571365256.db2.gz RHBYMQYLSJYSCC-UKTHLTGXSA-N 0 1 536.322 3.282 40 30 KGEBMN Cc1ccc(S(=O)(=O)N/N=C/c2cc(I)cc(I)c2O)cc1 ZINC000104228362 571377540 /nfs/dbraw/zinc/37/75/40/571377540.db2.gz JWDZHJMUZDGPHP-CAOOACKPSA-N 0 1 542.136 3.222 40 30 KGEBMN CCOC(=O)/C(=C\NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(=O)c1ccccc1 ZINC000104302258 571378678 /nfs/dbraw/zinc/37/86/78/571378678.db2.gz DLXAPOPTPPWGIB-SILNSSARSA-N 0 1 510.597 3.499 40 30 KGEBMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118918893 571445180 /nfs/dbraw/zinc/44/51/80/571445180.db2.gz PJDZVGORNGZUSW-KLUXHYPVSA-N 0 1 554.688 3.266 40 30 KGEBMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118918894 571445171 /nfs/dbraw/zinc/44/51/71/571445171.db2.gz PJDZVGORNGZUSW-CAPPTALQSA-N 0 1 554.688 3.266 40 30 KGEBMN COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118918895 571445212 /nfs/dbraw/zinc/44/52/12/571445212.db2.gz PJDZVGORNGZUSW-WIYSEDPFSA-N 0 1 554.688 3.266 40 30 KGEBMN COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118918896 571445204 /nfs/dbraw/zinc/44/52/04/571445204.db2.gz PJDZVGORNGZUSW-WDSUTOSZSA-N 0 1 554.688 3.266 40 30 KGEBMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]12 ZINC000118921991 571446674 /nfs/dbraw/zinc/44/66/74/571446674.db2.gz BULBTDPFRMAGQW-JUOVKJTLSA-N 0 1 524.662 3.472 40 30 KGEBMN COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]12 ZINC000118921993 571446678 /nfs/dbraw/zinc/44/66/78/571446678.db2.gz BULBTDPFRMAGQW-BLWUOPBSSA-N 0 1 524.662 3.472 40 30 KGEBMN COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150400152 571477870 /nfs/dbraw/zinc/47/78/70/571477870.db2.gz CVOMQWXVHVCKHH-KWXIBIRDSA-N 0 1 653.758 3.415 40 30 KGEBMN COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150400157 571477894 /nfs/dbraw/zinc/47/78/94/571477894.db2.gz CVOMQWXVHVCKHH-ZONZVBGPSA-N 0 1 653.758 3.415 40 30 KGEBMN COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150400161 571477955 /nfs/dbraw/zinc/47/79/55/571477955.db2.gz CVOMQWXVHVCKHH-GMQQYTKMSA-N 0 1 653.758 3.415 40 30 KGEBMN COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150400167 571477972 /nfs/dbraw/zinc/47/79/72/571477972.db2.gz CVOMQWXVHVCKHH-OYUWMTPXSA-N 0 1 653.758 3.415 40 30 KGEBMN Cn1c(Sc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCC(C(N)=O)CC3)cc2[N+](=O)[O-])nc2ccccc2c1=O ZINC000150447454 571501277 /nfs/dbraw/zinc/50/12/77/571501277.db2.gz DGQZSQGWUSQPIR-OKCVXOCRSA-N 0 1 666.698 3.233 40 30 KGEBMN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000169692373 571558627 /nfs/dbraw/zinc/55/86/27/571558627.db2.gz PDQVVNCQRZRKFZ-FOPRYUNUSA-N 0 1 534.587 3.218 40 30 KGEBMN CCCCCCCCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000170598979 571561661 /nfs/dbraw/zinc/56/16/61/571561661.db2.gz KCTBPHHYESJCDU-JIWUQJQFSA-N 0 1 544.597 3.084 40 30 KGEBMN CCCCCCCCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000170598981 571561800 /nfs/dbraw/zinc/56/18/00/571561800.db2.gz KCTBPHHYESJCDU-RVIXRODBSA-N 0 1 544.597 3.084 40 30 KGEBMN CO[C@@H]1[C@@H](OC)C=CO[C@@]2(C)Oc3cc([O-])c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(C)=O ZINC000257198406 572305836 /nfs/dbraw/zinc/30/58/36/572305836.db2.gz MWEAFEMMGZZNAA-JJDSDHOGSA-N 0 1 824.925 3.406 40 30 biogenic,in-vitro KGEBMN CO[C@@H]1[C@@H](OC)C=CO[C@@]2(C)Oc3cc([O-])c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(C)=O ZINC000257198407 572305895 /nfs/dbraw/zinc/30/58/95/572305895.db2.gz MWEAFEMMGZZNAA-TUUGXPPXSA-N 0 1 824.925 3.406 40 30 biogenic,in-vitro KGEBMN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C[C@]43OCC(=O)O3)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299888631 572141595 /nfs/dbraw/zinc/14/15/95/572141595.db2.gz RAFHKEAPVIWLJC-AQZKMBONSA-N 0 1 753.798 3.174 40 30 in-vitro KGEBMN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C[C@@]43OCC(=O)O3)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299888632 572141632 /nfs/dbraw/zinc/14/16/32/572141632.db2.gz RAFHKEAPVIWLJC-QFSLFLNGSA-N 0 1 753.798 3.174 40 30 in-vitro KGEBMN C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000408695118 1059687589 /nfs/dbraw/zinc/68/75/89/1059687589.db2.gz PXHSRDHPZKCODP-XNTDXEJSSA-N 0 1 508.312 3.106 40 30 KGEBMN COc1c(C=NNc2nc(NCc3ccccc3)nc(N(C)C)n2)cc(Br)cc1[N+](=O)[O-] ZINC000408718054 1059708495 /nfs/dbraw/zinc/70/84/95/1059708495.db2.gz FXBUTJGGAQBBPV-FSJBWODESA-N 0 1 501.345 3.097 40 30 KGEBMN COc1c(C=N[N-]c2nc(NCc3ccccc3)nc(N(C)C)[nH+]2)cc(Br)cc1[N+](=O)[O-] ZINC000408718054 1059708475 /nfs/dbraw/zinc/70/84/75/1059708475.db2.gz FXBUTJGGAQBBPV-FSJBWODESA-N 0 1 501.345 3.097 40 30 KGEBMN O=[N+]([O-])c1cc(C=N[N-]c2nc(NCc3ccccc3)nc(N3CCOCC3)[nH+]2)c(Cl)cc1Cl ZINC000408718403 1059708427 /nfs/dbraw/zinc/70/84/27/1059708427.db2.gz MDNPBOGJLILRAY-DHRITJCHSA-N 0 1 503.350 3.403 40 30 KGEBMN O=[N+]([O-])c1cc(C=N[N-]c2nc(N3CCOCC3)nc(NCc3ccccc3)[nH+]2)c(Cl)cc1Cl ZINC000408718403 1059708408 /nfs/dbraw/zinc/70/84/08/1059708408.db2.gz MDNPBOGJLILRAY-DHRITJCHSA-N 0 1 503.350 3.403 40 30 KGEBMN Oc1c(I)cc(I)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000408733640 1059712172 /nfs/dbraw/zinc/71/21/72/1059712172.db2.gz NNWZZQVTWFHDTG-NHDPSOOVSA-N 0 1 605.222 3.433 40 30 KGEBMN Oc1c(I)cc(I)cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1 ZINC000408733640 1059712155 /nfs/dbraw/zinc/71/21/55/1059712155.db2.gz NNWZZQVTWFHDTG-NHDPSOOVSA-N 0 1 605.222 3.433 40 30 KGEBMN O=[N+]([O-])c1ccc(N=NCc2cc(I)c(O)c(I)c2)nc1 ZINC000408751427 1059719866 /nfs/dbraw/zinc/71/98/66/1059719866.db2.gz ZGUIJEHQCSFJBP-BNCCVWRVSA-N 0 1 510.029 3.351 40 30 KGEBMN C#CCOc1c(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(Br)cc1OC ZINC000408820175 1059735662 /nfs/dbraw/zinc/73/56/62/1059735662.db2.gz VVOMEBBUCFMMQH-GZTJUZNOSA-N 0 1 501.358 3.310 40 30 KGEBMN C#CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000408873707 1059749172 /nfs/dbraw/zinc/74/91/72/1059749172.db2.gz WJQDJKQJRHHLDG-GDNBJRDFSA-N 0 1 518.332 3.143 40 30 KGEBMN C#CCN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O ZINC000408916935 1059757386 /nfs/dbraw/zinc/75/73/86/1059757386.db2.gz JAKZXDYNBADWKM-UXBLZVDNSA-N 0 1 511.078 3.271 40 30 KGEBMN C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1I ZINC000408917468 1059763711 /nfs/dbraw/zinc/76/37/11/1059763711.db2.gz VBJJTKLHOYZXLE-GDNBJRDFSA-N 0 1 506.296 3.274 40 30 KGEBMN C/N=C1/S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1C ZINC000408930431 1059763877 /nfs/dbraw/zinc/76/38/77/1059763877.db2.gz WZCZBOPTUIQTRB-KJCDSFJNSA-N 0 1 500.099 3.133 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Br)cc(Cl)c1O ZINC000408938558 1059781254 /nfs/dbraw/zinc/78/12/54/1059781254.db2.gz ARDVBYJZOQKNCE-BCTODYPESA-N 0 1 597.850 3.329 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Br)cc(Cl)c1O ZINC000408938562 1059781224 /nfs/dbraw/zinc/78/12/24/1059781224.db2.gz ARDVBYJZOQKNCE-KFMGSWDNSA-N 0 1 597.850 3.329 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)cc(Cl)c1O ZINC000408938564 1059781318 /nfs/dbraw/zinc/78/13/18/1059781318.db2.gz ARDVBYJZOQKNCE-SYGFZAHWSA-N 0 1 597.850 3.329 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)cc(Cl)c1O ZINC000408938565 1059781153 /nfs/dbraw/zinc/78/11/53/1059781153.db2.gz ARDVBYJZOQKNCE-VWTKURAJSA-N 0 1 597.850 3.329 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(N(CC)CC)cc1OC ZINC000408941817 1059777886 /nfs/dbraw/zinc/77/78/86/1059777886.db2.gz DCESWILZAPAIJZ-AVMFPXLXSA-N 0 1 569.659 3.062 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(N(CC)CC)cc1OC ZINC000408941819 1059037971 /nfs/dbraw/zinc/03/79/71/1059037971.db2.gz DCESWILZAPAIJZ-PSTCCKRPSA-N 0 1 569.659 3.062 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(N(CC)CC)cc1OC ZINC000408941822 1059778004 /nfs/dbraw/zinc/77/80/04/1059778004.db2.gz DCESWILZAPAIJZ-XQGAZVOYSA-N 0 1 569.659 3.062 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(N(CC)CC)cc1OC ZINC000408941831 1059778120 /nfs/dbraw/zinc/77/81/20/1059778120.db2.gz DCESWILZAPAIJZ-ZXLOOTFSSA-N 0 1 569.659 3.062 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(I)cc(I)c1O ZINC000408952287 1059040350 /nfs/dbraw/zinc/04/03/50/1059040350.db2.gz NXQWRLKKFGDBKS-GSFXBFHASA-N 0 1 736.301 3.122 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(I)cc(I)c1O ZINC000408952288 1059040448 /nfs/dbraw/zinc/04/04/48/1059040448.db2.gz NXQWRLKKFGDBKS-GVEGARIQSA-N 0 1 736.301 3.122 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(I)cc(I)c1O ZINC000408952290 1059004537 /nfs/dbraw/zinc/00/45/37/1059004537.db2.gz NXQWRLKKFGDBKS-HFAWVOQKSA-N 0 1 736.301 3.122 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(I)cc(I)c1O ZINC000408952292 1059784128 /nfs/dbraw/zinc/78/41/28/1059784128.db2.gz NXQWRLKKFGDBKS-HYZBOETOSA-N 0 1 736.301 3.122 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)cc(Br)c1O ZINC000408952873 1059783591 /nfs/dbraw/zinc/78/35/91/1059783591.db2.gz OFBQKJILRRJJAT-GSFXBFHASA-N 0 1 642.301 3.438 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)cc(Br)c1O ZINC000408952874 1059783450 /nfs/dbraw/zinc/78/34/50/1059783450.db2.gz OFBQKJILRRJJAT-GVEGARIQSA-N 0 1 642.301 3.438 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Br)cc(Br)c1O ZINC000408952875 1059783492 /nfs/dbraw/zinc/78/34/92/1059783492.db2.gz OFBQKJILRRJJAT-HFAWVOQKSA-N 0 1 642.301 3.438 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Br)cc(Br)c1O ZINC000408952876 1059783634 /nfs/dbraw/zinc/78/36/34/1059783634.db2.gz OFBQKJILRRJJAT-HYZBOETOSA-N 0 1 642.301 3.438 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Cl)cc(I)c1O ZINC000408953699 1059040940 /nfs/dbraw/zinc/04/09/40/1059040940.db2.gz OWTROAZKXSAVKF-GSFXBFHASA-N 0 1 644.850 3.171 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Cl)cc(I)c1O ZINC000408953705 1059793645 /nfs/dbraw/zinc/79/36/45/1059793645.db2.gz OWTROAZKXSAVKF-GVEGARIQSA-N 0 1 644.850 3.171 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Cl)cc(I)c1O ZINC000408953707 1059040799 /nfs/dbraw/zinc/04/07/99/1059040799.db2.gz OWTROAZKXSAVKF-HFAWVOQKSA-N 0 1 644.850 3.171 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Cl)cc(I)c1O ZINC000408953710 1059041028 /nfs/dbraw/zinc/04/10/28/1059041028.db2.gz OWTROAZKXSAVKF-HYZBOETOSA-N 0 1 644.850 3.171 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Cl)cc(Br)c1O ZINC000408957371 1059802470 /nfs/dbraw/zinc/80/24/70/1059802470.db2.gz SUWRERGPSLXWAX-GSFXBFHASA-N 0 1 597.850 3.329 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Cl)cc(Br)c1O ZINC000408957372 1059802535 /nfs/dbraw/zinc/80/25/35/1059802535.db2.gz SUWRERGPSLXWAX-GVEGARIQSA-N 0 1 597.850 3.329 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Cl)cc(Br)c1O ZINC000408957374 1059802371 /nfs/dbraw/zinc/80/23/71/1059802371.db2.gz SUWRERGPSLXWAX-HFAWVOQKSA-N 0 1 597.850 3.329 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Cl)cc(Br)c1O ZINC000408957376 1059802629 /nfs/dbraw/zinc/80/26/29/1059802629.db2.gz SUWRERGPSLXWAX-HYZBOETOSA-N 0 1 597.850 3.329 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(N(CC)CC)cc1 ZINC000408958734 1059041944 /nfs/dbraw/zinc/04/19/44/1059041944.db2.gz WNSIVZKEEQSNQI-FWMHORCBSA-N 0 1 539.633 3.053 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(N(CC)CC)cc1 ZINC000408958735 1059800055 /nfs/dbraw/zinc/80/00/55/1059800055.db2.gz WNSIVZKEEQSNQI-HQVXRRDNSA-N 0 1 539.633 3.053 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(N(CC)CC)cc1 ZINC000408958736 1059799965 /nfs/dbraw/zinc/79/99/65/1059799965.db2.gz WNSIVZKEEQSNQI-UNUWJANVSA-N 0 1 539.633 3.053 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(N(CC)CC)cc1 ZINC000408958737 1059800194 /nfs/dbraw/zinc/80/01/94/1059800194.db2.gz WNSIVZKEEQSNQI-WWOWRYLLSA-N 0 1 539.633 3.053 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Br)cc(I)c1O ZINC000408958754 1059042034 /nfs/dbraw/zinc/04/20/34/1059042034.db2.gz WQMFPQZITKOTPX-BCTODYPESA-N 0 1 689.301 3.280 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Br)cc(I)c1O ZINC000408958755 1059795521 /nfs/dbraw/zinc/79/55/21/1059795521.db2.gz WQMFPQZITKOTPX-KFMGSWDNSA-N 0 1 689.301 3.280 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)cc(I)c1O ZINC000408958756 1059795475 /nfs/dbraw/zinc/79/54/75/1059795475.db2.gz WQMFPQZITKOTPX-SYGFZAHWSA-N 0 1 689.301 3.280 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)cc(I)c1O ZINC000408958757 1059795431 /nfs/dbraw/zinc/79/54/31/1059795431.db2.gz WQMFPQZITKOTPX-VWTKURAJSA-N 0 1 689.301 3.280 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(I)c(O)c(I)c1 ZINC000408959238 1059794668 /nfs/dbraw/zinc/79/46/68/1059794668.db2.gz YWGMIKVLUYWXEE-GSFXBFHASA-N 0 1 736.301 3.122 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(I)c(O)c(I)c1 ZINC000408959239 1059042403 /nfs/dbraw/zinc/04/24/03/1059042403.db2.gz YWGMIKVLUYWXEE-GVEGARIQSA-N 0 1 736.301 3.122 40 30 KGEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(I)c(O)c(I)c1 ZINC000408959240 1059042362 /nfs/dbraw/zinc/04/23/62/1059042362.db2.gz YWGMIKVLUYWXEE-HFAWVOQKSA-N 0 1 736.301 3.122 40 30 KGEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(I)c(O)c(I)c1 ZINC000408959241 1059042829 /nfs/dbraw/zinc/04/28/29/1059042829.db2.gz YWGMIKVLUYWXEE-HYZBOETOSA-N 0 1 736.301 3.122 40 30 KGEBMN COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)C(=O)NC2=S)cc1 ZINC000408985061 1059046178 /nfs/dbraw/zinc/04/61/78/1059046178.db2.gz LDKSRNAAAHNCHM-OQLLNIDSSA-N 0 1 502.346 3.200 40 30 KGEBMN O=[N+]([O-])c1cccnc1N=NCc1cc(I)c(O)c(I)c1 ZINC000409097005 1059057841 /nfs/dbraw/zinc/05/78/41/1059057841.db2.gz LSXKCZBVCXOCHJ-OMCISZLKSA-N 0 1 510.029 3.351 40 30 KGEBMN CCOC(=O)c1cc(-c2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)ccc1Cl ZINC000409196577 1059922424 /nfs/dbraw/zinc/92/24/24/1059922424.db2.gz PVGIYBRCJTUYMJ-JVWAILMASA-N 0 1 541.996 3.081 40 30 KGEBMN C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000409373523 1059968811 /nfs/dbraw/zinc/96/88/11/1059968811.db2.gz UNBITRHJYCQIRM-ZSOIEALJSA-N 0 1 508.268 3.120 40 30 KGEBMN COC(=O)[C@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)NC2=CC(=O)c3c4c(c(C)c(O)c3C2=O)O[C@](C)(OC=C[C@@H](OC)[C@@H]1C)C4=O ZINC001542984393 1060040742 /nfs/dbraw/zinc/04/07/42/1060040742.db2.gz RPYIJCULSAQWFK-FFVATWPNSA-N 0 1 695.762 3.488 40 30 KGEBMN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C(=CN[C@@H](Cc2ccccc2)c2nnc[nH]2)C(=O)C[C@H]1C ZINC001547139152 1060042556 /nfs/dbraw/zinc/04/25/56/1060042556.db2.gz JLAPIZARGCKQCX-ADVXUYKPSA-N 0 1 536.972 3.425 40 30 KGEBMN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C(=CN[C@H](Cc2ccccc2)c2nnc[nH]2)C(=O)C[C@H]1C ZINC001547139155 1060042653 /nfs/dbraw/zinc/04/26/53/1060042653.db2.gz JLAPIZARGCKQCX-SVDYGWEVSA-N 0 1 536.972 3.425 40 30 KGEBMN COCc1nc([C@H](NC=C2C(=O)C[C@@H](C)[C@]3(Oc4c(c(OC)cc(OC)c4Cl)C3=O)C2=O)c2ccc(OC)cc2)n[nH]1 ZINC001547139503 1060043214 /nfs/dbraw/zinc/04/32/14/1060043214.db2.gz RLINEJUAHQJHDK-QFFVDRFMSA-N 0 1 597.024 3.385 40 30 KGEBMN COCc1nc([C@@H](NC=C2C(=O)C[C@@H](C)[C@]3(Oc4c(c(OC)cc(OC)c4Cl)C3=O)C2=O)c2ccc(OC)cc2)n[nH]1 ZINC001547139504 1060043171 /nfs/dbraw/zinc/04/31/71/1060043171.db2.gz RLINEJUAHQJHDK-XFVYYOSESA-N 0 1 597.024 3.385 40 30 KGEBMN CO[C@@H]1[C@@H](OC)C=CO[C@@]2(C)Oc3cc([O-])c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(C)=O ZINC001559520852 1060049899 /nfs/dbraw/zinc/04/98/99/1060049899.db2.gz MWEAFEMMGZZNAA-MCZLXOQKSA-N 0 1 824.925 3.406 40 30 KGEBMN CO[C@@H]1[C@@H](OC)C=CO[C@@]2(C)Oc3cc([O-])c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(C)=O ZINC001559520853 1060050190 /nfs/dbraw/zinc/05/01/90/1060050190.db2.gz MWEAFEMMGZZNAA-MTTQEOGESA-N 0 1 824.925 3.406 40 30 KGEBMN CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O ZINC001570005716 1060051688 /nfs/dbraw/zinc/05/16/88/1060051688.db2.gz IUCZZHVKCDIHRC-IBIQUTNCSA-N 0 1 613.789 3.035 40 30 KGEBMN