smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789244 518351845 /nfs/dbraw/zinc/35/18/45/518351845.db2.gz XWTLPRSYBCVQIV-GVPJKIATSA-N -1 0 456.583 3.275 40 30 JGEBRM CC(=O)Oc1ccc2c(c1)oc(=O)cc2[C@H](/C=C1/C(=O)c2cc(Cl)ccc2O[C@@H]1O)C(=O)[O-] ZINC000016321855 519759573 /nfs/dbraw/zinc/75/95/73/519759573.db2.gz WKWYNRDYDHNABB-BQLLACSNSA-N -1 0 470.817 3.060 40 30 JGEBRM COC(=O)[C@@]1(C)C=CC(=O)[C@@]2(C)[C@H]1[C@H](O)[C@@H]1O[C@H]3C[C@H](c4ccoc4)C(C)=C3[C@@]1(C)[C@@H]2CC(=O)[O-] ZINC000004921242 523827646 /nfs/dbraw/zinc/82/76/46/523827646.db2.gz KGOYBAJIWVVEJU-GFNHOIARSA-N -1 0 484.545 3.263 40 30 JGEBRM O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c([O-])c(Br)c1)[C@@H]1C=C[C@H]2CC1 ZINC000015223934 527110266 /nfs/dbraw/zinc/11/02/66/527110266.db2.gz QSVQWKASDIVOJM-HENWDCPTSA-N -1 0 454.118 3.448 40 30 JGEBRM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000008789893 554682719 /nfs/dbraw/zinc/68/27/19/554682719.db2.gz ZLCYIEHMEHJOFC-AAZPPLHLSA-N -1 0 474.598 3.089 40 30 JGEBRM CCN(CC)S(=O)(=O)c1ccc(NN=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c([N+](=O)[O-])c1 ZINC000012585741 556082981 /nfs/dbraw/zinc/08/29/81/556082981.db2.gz NUHULQOJWZUQCP-VXLYETTFSA-N -1 0 471.879 3.339 40 30 JGEBRM O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101316806 569792862 /nfs/dbraw/zinc/79/28/62/569792862.db2.gz ADNAZPXWGTZKGN-GMDWALMLSA-N -1 0 484.905 3.215 40 30 JGEBRM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CS)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918768 569863455 /nfs/dbraw/zinc/86/34/55/569863455.db2.gz VCFBNEFNDQSRKH-IUPDLHNJSA-N -1 0 488.650 3.185 40 30 JGEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CS)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000118918890 569863476 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C=CCc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1OCC(=O)[O-] ZINC000408858230 570056888 /nfs/dbraw/zinc/05/68/88/570056888.db2.gz XWCGVNYKIGNCIH-OYKKKHCWSA-N -1 0 454.504 3.353 40 30 JGEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1I ZINC000408912254 570073329 /nfs/dbraw/zinc/07/33/29/570073329.db2.gz QCXDOQYLCASYEQ-OQLLNIDSSA-N -1 0 490.228 3.109 40 30 JGEBRM C/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C(=O)N1C ZINC000408928476 570079015 /nfs/dbraw/zinc/07/90/15/570079015.db2.gz BUHGLQREOFQSFN-YMZCBZSWSA-N -1 0 464.135 3.207 40 30 JGEBRM O=C([O-])COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I ZINC000408932059 570080351 /nfs/dbraw/zinc/08/03/51/570080351.db2.gz SNTNMUZRTFQGRA-CIAFOILYSA-N -1 0 466.275 3.342 40 30 JGEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br ZINC000408950407 570084043 /nfs/dbraw/zinc/08/40/43/570084043.db2.gz JWNABQCLYWCDKQ-RIYZIHGNSA-N -1 0 471.263 3.409 40 30 JGEBRM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(Br)c1OCC#N ZINC000408985001 570092017 /nfs/dbraw/zinc/09/20/17/570092017.db2.gz KBYCFDCRBYZZAQ-NTEUORMPSA-N -1 0 472.320 3.191 40 30 JGEBRM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2OCC(=O)[O-])C1=O ZINC000409007282 570098403 /nfs/dbraw/zinc/09/84/03/570098403.db2.gz OXJCVIYOQLHIAN-PDGQHHTCSA-N -1 0 467.499 3.320 40 30 JGEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCC ZINC000409065027 570116119 /nfs/dbraw/zinc/11/61/19/570116119.db2.gz GSHKKVSXSGQYAY-WOJGMQOQSA-N -1 0 451.435 3.397 40 30 JGEBRM CC(C)(C)[C@H]1CCc2c(sc(NC=C3C(=O)[N-]C(=O)NC3=O)c2C(=O)NCc2ccco2)C1 ZINC000409077778 570120608 /nfs/dbraw/zinc/12/06/08/570120608.db2.gz FVURWYJJGJUSQR-JBBSTVMTSA-N -1 0 470.551 3.107 40 30 JGEBRM CCOc1cccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1OCC(=O)[O-] ZINC000409208512 570168178 /nfs/dbraw/zinc/16/81/78/570168178.db2.gz GLGCDDWZLSEIPS-QQXSKIMKSA-N -1 0 491.552 3.336 40 30 JGEBRM O=C([O-])c1cccc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)c1 ZINC000409213605 570171160 /nfs/dbraw/zinc/17/11/60/570171160.db2.gz SHRGJJMNRXGPRP-WGOQTCKBSA-N -1 0 485.504 3.278 40 30 JGEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(OC)c1 ZINC000409279263 570190677 /nfs/dbraw/zinc/19/06/77/570190677.db2.gz GOTUCYCHVHFMDY-UHFFFAOYSA-N -1 0 474.311 3.466 40 30 JGEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409304403 570197620 /nfs/dbraw/zinc/19/76/20/570197620.db2.gz LEBQPIUVUXTHTO-JTQLQIEISA-N -1 0 475.255 3.110 40 30 JGEBRM C=C1C[C@@H]2[C@](C)(CCC(=O)[O-])[C@H](C(C)(C)O)CC[C@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C ZINC000253373625 291492400 /nfs/dbraw/zinc/49/24/00/291492400.db2.gz JNZBACSLMIGXCA-VUHKEKDJSA-N -1 0 478.582 3.301 40 30 biogenic,in-vitro JGEBRM COC(=O)[C@@]1(C)C=CC(=O)[C@@]2(C)[C@H]1[C@H](O)[C@@H]1O[C@@H]3C[C@@H](c4ccoc4)C(C)=C3[C@@]1(C)[C@@H]2CC(=O)[O-] ZINC000004921243 194401686 /nfs/dbraw/zinc/40/16/86/194401686.db2.gz KGOYBAJIWVVEJU-RVNDAEPCSA-N -1 0 484.545 3.263 40 30 JGEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789792 518211442 /nfs/dbraw/zinc/21/14/42/518211442.db2.gz QMHLPEHSTBFMGO-KHNSVQFXSA-N -1 0 474.598 3.231 40 30 JGEBRM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1 ZINC000016638861 520640847 /nfs/dbraw/zinc/64/08/47/520640847.db2.gz NQCPBNSRZGCHLC-UHFFFAOYSA-N -1 0 475.596 3.089 40 30 JGEBRM CCOc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(=O)[O-] ZINC000009296518 520642170 /nfs/dbraw/zinc/64/21/70/520642170.db2.gz SWLYHIZOPNEILL-PCLIKHOPSA-N -1 0 483.573 3.160 40 30 JGEBRM CCOC(=O)c1ccc(N2[N-]C(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1 ZINC000016687837 521488411 /nfs/dbraw/zinc/48/84/11/521488411.db2.gz NHDGPERQGZCIDC-PDGQHHTCSA-N -1 0 481.468 3.011 40 30 JGEBRM COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc3c(c2)OCO3)c([O-])c1 ZINC000012490974 523537098 /nfs/dbraw/zinc/53/70/98/523537098.db2.gz GONGNQXRFXCXTO-ZRDIBKRKSA-N -1 0 494.544 3.346 40 30 JGEBRM O=C([O-])COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000014408186 555808907 /nfs/dbraw/zinc/80/89/07/555808907.db2.gz DZUHXDLBRTVFLG-ZHCOZYLMSA-N -1 0 452.466 3.376 40 30 JGEBRM COCc1cc(C)nc(NN=Cc2cc(I)c([O-])c([N+](=O)[O-])c2)c1C#N ZINC000059503522 569606352 /nfs/dbraw/zinc/60/63/52/569606352.db2.gz NOGJMPWIDGCQEB-FBCYGCLPSA-N -1 0 467.223 3.073 40 30 JGEBRM COC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000033637063 569629316 /nfs/dbraw/zinc/62/93/16/569629316.db2.gz JAOCRFUFWBSJCJ-LFTGDJOOSA-N -1 0 456.476 3.179 40 30 JGEBRM O=C(N=S(=O)([O-])c1ccc(CCNC(=O)NC2CCCCC2)cc1)NC1CCCCC1 ZINC000077286207 569705486 /nfs/dbraw/zinc/70/54/86/569705486.db2.gz FYNBBKUBRFUWKU-UHFFFAOYSA-N -1 0 450.605 3.386 40 30 in-vitro JGEBRM O=C1C=C(NCCc2cc(Br)c([O-])c(Br)c2)C(=O)c2ncccc21 ZINC000100133395 569753592 /nfs/dbraw/zinc/75/35/92/569753592.db2.gz OHPHDPYJEHZGDE-UHFFFAOYSA-N -1 0 452.102 3.407 40 30 in-vitro JGEBRM COc1cccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)[n-]c(=O)c2C#N)c1 ZINC000036611441 569777456 /nfs/dbraw/zinc/77/74/56/569777456.db2.gz MAUUZRMIMLSCGS-UHFFFAOYSA-N -1 0 492.586 3.381 40 30 JGEBRM O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101304822 569790850 /nfs/dbraw/zinc/79/08/50/569790850.db2.gz CXGHTKMJWJWODN-HFXWAVGVSA-N -1 0 474.560 3.335 40 30 JGEBRM O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101316815 569792812 /nfs/dbraw/zinc/79/28/12/569792812.db2.gz ADNAZPXWGTZKGN-NVOQOCLGSA-N -1 0 484.905 3.215 40 30 JGEBRM O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000101317489 569793073 /nfs/dbraw/zinc/79/30/73/569793073.db2.gz QEHXGEIQUIVGPR-CBGCSSRTSA-N -1 0 488.587 3.122 40 30 JGEBRM Cc1c(C(=O)C/C(=N\[O-])C(=O)Nc2cc(Cl)c(Cl)cc2Cl)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000102934191 569829160 /nfs/dbraw/zinc/82/91/60/569829160.db2.gz VJKZYNMNGDXZFC-ZVHZXABRSA-N -1 0 483.695 3.417 40 30 JGEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccccc1C#N ZINC000107760987 569857275 /nfs/dbraw/zinc/85/72/75/569857275.db2.gz XTPRHJUQCXGWOT-RGVLZGJSSA-N -1 0 457.442 3.401 40 30 JGEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225182341 569980769 /nfs/dbraw/zinc/98/07/69/569980769.db2.gz KCPGTYGVMWCGEV-UHFFFAOYSA-N -1 0 477.955 3.160 40 30 JGEBRM C#CCOc1c(I)cc(/C=C(\Sc2nnc(CC)o2)C(=O)[O-])cc1OC ZINC000408633539 569984547 /nfs/dbraw/zinc/98/45/47/569984547.db2.gz ZTFGLRHLNTXYSI-LCYFTJDESA-N -1 0 486.287 3.475 40 30 JGEBRM Cc1cc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1I ZINC000408739942 570031787 /nfs/dbraw/zinc/03/17/87/570031787.db2.gz GXIISLWHWAFKON-ANKPHQHTSA-N -1 0 463.300 3.366 40 30 JGEBRM Cc1ccc(N2C(=O)C(=CNc3cccc(I)c3)C(=O)[N-]C2=S)cc1 ZINC000408761112 570036888 /nfs/dbraw/zinc/03/68/88/570036888.db2.gz HYPNNHLNICECRH-VYXQJKENSA-N -1 0 463.300 3.366 40 30 JGEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000408801784 570046054 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/nfs/dbraw/zinc/11/00/71/570110071.db2.gz FIABTQNZYHCZKJ-PDGQHHTCSA-N -1 0 483.498 3.020 40 30 JGEBRM CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)C1=O ZINC000409052119 570110175 /nfs/dbraw/zinc/11/01/75/570110175.db2.gz IKRAVCOKNJCFBX-UNOMPAQXSA-N -1 0 497.525 3.329 40 30 JGEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OC ZINC000409064629 570115858 /nfs/dbraw/zinc/11/58/58/570115858.db2.gz IICIILKRLHBQNQ-WOJGMQOQSA-N -1 0 451.435 3.397 40 30 JGEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000409077933 570120564 /nfs/dbraw/zinc/12/05/64/570120564.db2.gz GJZBWVYLPXIGIA-CPNJWEJPSA-N -1 0 461.430 3.010 40 30 JGEBRM COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCC(=O)[O-] ZINC000409089181 570124226 /nfs/dbraw/zinc/12/42/26/570124226.db2.gz HSZSAJRZLXNQHE-QPEQYQDCSA-N -1 0 479.226 3.108 40 30 JGEBRM CCOc1cccc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1OCC(=O)[O-] ZINC000409202659 570166015 /nfs/dbraw/zinc/16/60/15/570166015.db2.gz SPMVFYIXUKLOCK-ONUIUJJFSA-N -1 0 497.600 3.185 40 30 JGEBRM O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O ZINC000307761600 570178851 /nfs/dbraw/zinc/17/88/51/570178851.db2.gz FTOWVCPHCGGITA-IBGZPJMESA-N -1 0 465.483 3.380 40 30 JGEBRM COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000408532626 570188628 /nfs/dbraw/zinc/18/86/28/570188628.db2.gz IPUCLYGCOOKBCS-CYBMUJFWSA-N -1 0 450.329 3.224 40 30 JGEBRM CCc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O ZINC000408532697 570188671 /nfs/dbraw/zinc/18/86/71/570188671.db2.gz IUAYIMSAEFOOBV-OAHLLOKOSA-N -1 0 461.259 3.455 40 30 JGEBRM CCOC(=O)c1sc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)c(C#N)c1C ZINC000408532924 570188804 /nfs/dbraw/zinc/18/88/04/570188804.db2.gz RMZQFTMWGRIMMV-LFIBNONCSA-N -1 0 468.491 3.082 40 30 JGEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccccc1I ZINC000408533570 570189082 /nfs/dbraw/zinc/18/90/82/570189082.db2.gz KEAHZFOAEZDNBJ-JTQLQIEISA-N -1 0 451.195 3.032 40 30 JGEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409277083 570190014 /nfs/dbraw/zinc/19/00/14/570190014.db2.gz BCGWRIOTEBWWDW-NSHDSACASA-N -1 0 489.282 3.364 40 30 JGEBRM COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)[O-] ZINC000409300355 570196500 /nfs/dbraw/zinc/19/65/00/570196500.db2.gz WCJXVYQBDZRVEM-UHFFFAOYSA-N -1 0 480.702 3.475 40 30 JGEBRM COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)[O-] ZINC000409302476 570197141 /nfs/dbraw/zinc/19/71/41/570197141.db2.gz GANKCNSQNYWFDH-LLVKDONJSA-N -1 0 460.284 3.210 40 30 JGEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)[O-] ZINC000409303842 570197492 /nfs/dbraw/zinc/19/74/92/570197492.db2.gz KATBUZPQGMNJNM-GFCCVEGCSA-N -1 0 474.311 3.464 40 30 JGEBRM C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000059139880 195392878 /nfs/dbraw/zinc/39/28/78/195392878.db2.gz GDPCXAZYTAINRA-UHFFFAOYSA-N -1 0 450.516 3.291 40 30 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40 30 JGEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-] ZINC000409290970 570194023 /nfs/dbraw/zinc/19/40/23/570194023.db2.gz BIRLTKHCVSEJFT-SNVBAGLBSA-N -1 0 475.255 3.110 40 30 JGEBRM C=C1C[C@@H]2[C@](C)(CCC(=O)[O-])[C@H](C(C)(C)O)CC[C@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C ZINC000253373622 291492396 /nfs/dbraw/zinc/49/23/96/291492396.db2.gz JNZBACSLMIGXCA-KEKILVOJSA-N -1 0 478.582 3.301 40 30 biogenic,in-vitro JGEBRM C=C1C[C@@H]2[C@@](C)(CC[C@@H](C(C)(C)O)[C@@]2(C)CCC(=O)[O-])[C@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C ZINC000035465705 518665798 /nfs/dbraw/zinc/66/57/98/518665798.db2.gz JNZBACSLMIGXCA-KTYHHJNXSA-N -1 0 478.582 3.301 40 30 biogenic,in-vitro JGEBRM C=C1C[C@H]2[C@](C)(CCC(=O)[O-])[C@@H](C(C)(C)O)CC[C@]2(C)[C@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C ZINC000035465703 518666873 /nfs/dbraw/zinc/66/68/73/518666873.db2.gz JNZBACSLMIGXCA-WGJMZOKRSA-N -1 0 478.582 3.301 40 30 biogenic,in-vitro JGEBRM 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CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)[O-] ZINC000118918631 569863464 /nfs/dbraw/zinc/86/34/64/569863464.db2.gz ZNZHLTOTLDWWGW-VYJRDBLKSA-N -1 0 490.641 3.271 40 30 JGEBRM C#CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000408694203 570016791 /nfs/dbraw/zinc/01/67/91/570016791.db2.gz FOHRVPPMDMMGIE-XNTDXEJSSA-N -1 0 461.312 3.264 40 30 JGEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 ZINC000408703624 570023343 /nfs/dbraw/zinc/02/33/43/570023343.db2.gz UVIPPUSUOYKPCF-UHFFFAOYSA-N -1 0 471.579 3.284 40 30 JGEBRM O=C([O-])COc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br ZINC000408750051 570033823 /nfs/dbraw/zinc/03/38/23/570033823.db2.gz KCCBVJGZNRZKIG-DVZOWYKESA-N -1 0 474.065 3.424 40 30 JGEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC#N ZINC000408854164 570056101 /nfs/dbraw/zinc/05/61/01/570056101.db2.gz YWKBYRUROBMKDN-RIYZIHGNSA-N -1 0 474.242 3.166 40 30 JGEBRM C#CCOc1cc(OC)ccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)cc2C)C1=O ZINC000408899593 570067988 /nfs/dbraw/zinc/06/79/88/570067988.db2.gz PKBPFLZJSYVPSK-BOPFTXTBSA-N -1 0 469.291 3.445 40 30 JGEBRM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc([N+](=O)[O-])cc(OC)c2[O-])C1=O ZINC000409007659 570098478 /nfs/dbraw/zinc/09/84/78/570098478.db2.gz QNMUXHUPFLHBLO-YVLHZVERSA-N -1 0 484.486 3.479 40 30 JGEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000409043737 570108089 /nfs/dbraw/zinc/10/80/89/570108089.db2.gz AFFRUXLAZZLRDX-MHWRWJLKSA-N -1 0 473.268 3.458 40 30 JGEBRM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])S1 ZINC000409091962 570125061 /nfs/dbraw/zinc/12/50/61/570125061.db2.gz RYHWXLVJPQKCKW-ZROIWOOFSA-N -1 0 498.351 3.260 40 30 JGEBRM O=C1Nc2ccc(Br)cc2C1=N[N-]c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000409224189 570175431 /nfs/dbraw/zinc/17/54/31/570175431.db2.gz JTVPXXHTONVLGK-UHFFFAOYSA-N -1 0 485.390 3.383 40 30 JGEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)[O-] ZINC000409324624 570201819 /nfs/dbraw/zinc/20/18/19/570201819.db2.gz VBRZWOZVSPSCGS-UHFFFAOYSA-N -1 0 474.311 3.466 40 30 JGEBRM C=C1C[C@@H]2[C@](C)(CCC(=O)[O-])[C@H](C(C)(C)O)CC[C@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C ZINC000253373623 291492406 /nfs/dbraw/zinc/49/24/06/291492406.db2.gz JNZBACSLMIGXCA-PCKYMLBHSA-N -1 0 478.582 3.301 40 30 biogenic,in-vitro JGEBRM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789245 518352130 /nfs/dbraw/zinc/35/21/30/518352130.db2.gz XWTLPRSYBCVQIV-UGFXQQJHSA-N -1 0 456.583 3.275 40 30 JGEBRM O=[N+]([O-])c1cc(CN=Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)ccc1[O-] ZINC000059639380 569607321 /nfs/dbraw/zinc/60/73/21/569607321.db2.gz MZMAKWOJFWTOMV-WSDLNYQXSA-N -1 0 470.877 3.165 40 30 JGEBRM Cc1ccc(C)c(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(N3CCOCC3)[nH]2)c1 ZINC000036470779 569776228 /nfs/dbraw/zinc/77/62/28/569776228.db2.gz ACTRJBPJEHIUCP-YDZHTSKRSA-N -1 0 464.486 3.128 40 30 JGEBRM O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101304823 569790842 /nfs/dbraw/zinc/79/08/42/569790842.db2.gz CXGHTKMJWJWODN-DGMLXKACSA-N -1 0 474.560 3.335 40 30 JGEBRM CC(=O)Oc1ccc2c(c1)oc(=O)cc2[C@H](/C=C1/C(=O)c2cc(Cl)ccc2O[C@H]1O)C(=O)[O-] ZINC000101586397 569801624 /nfs/dbraw/zinc/80/16/24/569801624.db2.gz WKWYNRDYDHNABB-FOTREYLQSA-N -1 0 470.817 3.060 40 30 JGEBRM O=C([O-])[C@H](CCS)N(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104072665 569840386 /nfs/dbraw/zinc/84/03/86/569840386.db2.gz PWTZICDTNAHOGC-ZDUSSCGKSA-N -1 0 467.372 3.231 40 30 JGEBRM C=CCSc1nnc([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)s1 ZINC000224371930 569942346 /nfs/dbraw/zinc/94/23/46/569942346.db2.gz RBPOWGUELUGYDX-UHFFFAOYSA-N -1 0 454.584 3.029 40 30 JGEBRM O=C([O-])[C@H]1[C@@H](C(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)[C@H]2C=C[C@@H]1O2 ZINC000225750786 570019911 /nfs/dbraw/zinc/01/99/11/570019911.db2.gz YCVXBBKFPLJMEB-ZOBORPQBSA-N -1 0 487.324 3.500 40 30 JGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] ZINC000408740011 570031776 /nfs/dbraw/zinc/03/17/76/570031776.db2.gz CLVOXRPJWWJGRJ-UMXKZIAQSA-N -1 0 461.297 3.432 40 30 JGEBRM Cc1cc([N+](=O)[O-])ccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000408742867 570032872 /nfs/dbraw/zinc/03/28/72/570032872.db2.gz TVJNUXOXGLZMCG-IEEVUCOHSA-N -1 0 461.297 3.432 40 30 JGEBRM CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408744073 570033052 /nfs/dbraw/zinc/03/30/52/570033052.db2.gz YOXCXEQASZVVGX-RSFOSLOZSA-N -1 0 474.336 3.392 40 30 JGEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000408803526 570046648 /nfs/dbraw/zinc/04/66/48/570046648.db2.gz QCPCSAPBVYCUMF-OQLLNIDSSA-N -1 0 473.279 3.395 40 30 JGEBRM C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000408813625 570049773 /nfs/dbraw/zinc/04/97/73/570049773.db2.gz NOAWNAPCXRJCEK-QGOAFFKASA-N -1 0 497.301 3.304 40 30 JGEBRM C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000408818365 570051148 /nfs/dbraw/zinc/05/11/48/570051148.db2.gz VHTMWXHZKZWGEH-QGOAFFKASA-N -1 0 452.850 3.195 40 30 JGEBRM C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C1=O ZINC000409038719 570107012 /nfs/dbraw/zinc/10/70/12/570107012.db2.gz ATZXHGAGNOZMOE-IZZDOVSWSA-N -1 0 475.114 3.345 40 30 JGEBRM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Cl)c2)S1 ZINC000409083078 570122251 /nfs/dbraw/zinc/12/22/51/570122251.db2.gz UPXYFVCWMMRGIO-ZROIWOOFSA-N -1 0 453.900 3.151 40 30 JGEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3OC)C2=O)cc(OC)c1OC ZINC000409095418 570126414 /nfs/dbraw/zinc/12/64/14/570126414.db2.gz CKBJDBGVHWLFNT-GZTJUZNOSA-N -1 0 468.531 3.281 40 30 JGEBRM CCOc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)ccc1OCC(=O)N1CCOCC1 ZINC000409208711 570168379 /nfs/dbraw/zinc/16/83/79/570168379.db2.gz CKMCQKPPQJVMFS-CFRMEGHHSA-N -1 0 461.902 3.121 40 30 JGEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)[O-] ZINC000409294072 570194812 /nfs/dbraw/zinc/19/48/12/570194812.db2.gz NISOEAMCZSHTQX-SNVBAGLBSA-N -1 0 475.255 3.110 40 30 JGEBRM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408593497 570209749 /nfs/dbraw/zinc/20/97/49/570209749.db2.gz QBXUCLFITMQZIF-YBFXNURJSA-N -1 0 481.461 3.278 40 30 JGEBRM