smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)OC)c1 ZINC000019898772 558304578 /nfs/dbraw/zinc/30/45/78/558304578.db2.gz XCFRCIMMEYQNDM-UHFFFAOYSA-N 0 2 417.447 1.956 50 0 HDAALN COC(=O)c1sc(Cl)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000049544131 558850022 /nfs/dbraw/zinc/85/00/22/558850022.db2.gz BDDSVEKNWOAUFL-UHFFFAOYSA-N 0 2 410.882 1.636 50 0 HDAALN COc1ccc([C@@H](c2sc3ncnn3c2[O-])N2CC[NH+](CCO)CC2)cc1OC ZINC000022031196 558985382 /nfs/dbraw/zinc/98/53/82/558985382.db2.gz SLTVOZKWVOFOBK-INIZCTEOSA-N 0 2 419.507 1.213 50 0 HDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101761909 560800266 /nfs/dbraw/zinc/80/02/66/560800266.db2.gz LVYBLJSQRNFFFB-LBPRGKRZSA-N 0 2 418.450 1.507 50 0 HDAALN CCCCn1c(O)c(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101761909 560800268 /nfs/dbraw/zinc/80/02/68/560800268.db2.gz LVYBLJSQRNFFFB-LBPRGKRZSA-N 0 2 418.450 1.507 50 0 HDAALN COc1ccc(OC)c([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=NN2C(C)=O)c1 ZINC000101764449 560801032 /nfs/dbraw/zinc/80/10/32/560801032.db2.gz IBZVLSSSNVKULC-CYBMUJFWSA-N 0 2 404.448 1.863 50 0 HDAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1cn(CC)c2ccccc12 ZINC000101764663 560801052 /nfs/dbraw/zinc/80/10/52/560801052.db2.gz KNPFUPXMAPUDEG-QGZVFWFLSA-N 0 2 423.473 1.852 50 0 HDAALN CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)CCOC)cc2)s1 ZINC000225530128 568647753 /nfs/dbraw/zinc/64/77/53/568647753.db2.gz GOXHFLMAUYOTAL-UHFFFAOYSA-N 0 2 406.511 1.289 50 0 HDAALN CC(=O)NCCNC(=O)CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002974383 568832289 /nfs/dbraw/zinc/83/22/89/568832289.db2.gz MNUDVYGZJURASF-UHFFFAOYSA-N 0 2 420.491 1.600 50 0 HDAALN CN(C)C(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590097 569069088 /nfs/dbraw/zinc/06/90/88/569069088.db2.gz KFEIUOZSWSXZSB-UHFFFAOYSA-N 0 2 410.474 1.847 50 0 HDAALN CSCC[C@@H](NC(=O)CCc1n[nH]c(=O)[nH]c1=O)c1nc2ccccc2n1C ZINC000526052602 569239752 /nfs/dbraw/zinc/23/97/52/569239752.db2.gz SCCDAKSWPFHWBU-GFCCVEGCSA-N 0 2 402.480 1.713 50 0 HDAALN CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)cc1 ZINC000078995212 569423115 /nfs/dbraw/zinc/42/31/15/569423115.db2.gz OBCIQZJGJSMIIW-UHFFFAOYSA-N 0 2 417.447 1.228 50 0 HDAALN CCC(NCCN1CCOCC1)=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000001263533 535226344 /nfs/dbraw/zinc/22/63/44/535226344.db2.gz YAVLHGLSHZTZJI-FOCLMDBBSA-N 0 2 406.870 1.509 50 0 HDAALN COc1ncccc1NC(=O)C[C@H](C[NH+]1CCN(Cc2ccccn2)CC1)C(=O)[O-] ZINC000072404167 558970472 /nfs/dbraw/zinc/97/04/72/558970472.db2.gz KPZBDDKIKWTZLL-MRXNPFEDSA-N 0 2 413.478 1.332 50 0 HDAALN Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@H]2CCOC2)CC3)s1 ZINC000077357589 559002410 /nfs/dbraw/zinc/00/24/10/559002410.db2.gz ZWVRCTYJKAOFRU-ZDUSSCGKSA-N 0 2 408.505 1.569 50 0 HDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)cc3)C2)c1=O ZINC000101456282 560795408 /nfs/dbraw/zinc/79/54/08/560795408.db2.gz PWTMAOBVTTWPSE-MRXNPFEDSA-N 0 2 400.435 1.749 50 0 HDAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)cc3)C2)c1O ZINC000101456282 560795409 /nfs/dbraw/zinc/79/54/09/560795409.db2.gz PWTMAOBVTTWPSE-MRXNPFEDSA-N 0 2 400.435 1.749 50 0 HDAALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccccc1 ZINC000101456647 560795508 /nfs/dbraw/zinc/79/55/08/560795508.db2.gz ZMQPOXUSXMFDSJ-GOSISDBHSA-N 0 2 404.426 1.988 50 0 HDAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1ccccc1 ZINC000101456647 560795509 /nfs/dbraw/zinc/79/55/09/560795509.db2.gz ZMQPOXUSXMFDSJ-GOSISDBHSA-N 0 2 404.426 1.988 50 0 HDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c1=O ZINC000101761918 560800440 /nfs/dbraw/zinc/80/04/40/560800440.db2.gz DUOGZJLFRZXYJP-LBPRGKRZSA-N 0 2 418.450 1.507 50 0 HDAALN CCCCn1c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O ZINC000101761918 560800441 /nfs/dbraw/zinc/80/04/41/560800441.db2.gz DUOGZJLFRZXYJP-LBPRGKRZSA-N 0 2 418.450 1.507 50 0 HDAALN Cc1cccnc1C[NH+]1CCN(C(=O)CC[C@]2(CCC(=O)[O-])CCC(=O)N2)CC1 ZINC000218293168 568477841 /nfs/dbraw/zinc/47/78/41/568477841.db2.gz QJYFAANVJVSXBL-NRFANRHFSA-N 0 2 402.495 1.328 50 0 HDAALN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1F ZINC000096013498 568685469 /nfs/dbraw/zinc/68/54/69/568685469.db2.gz VIPMGQPVCDHMET-UHFFFAOYSA-N 0 2 415.468 1.351 50 0 HDAALN CCOC(=O)c1ccc2nc(NC(=O)CSc3nnc(C)c(=O)[nH]3)sc2c1 ZINC000012411154 568714647 /nfs/dbraw/zinc/71/46/47/568714647.db2.gz RVYXZLNCXKMUGX-UHFFFAOYSA-N 0 2 405.461 1.991 50 0 HDAALN COc1cccc([C@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](CCO)CC2)c1 ZINC000022459012 568768154 /nfs/dbraw/zinc/76/81/54/568768154.db2.gz WNUSEUJBQKVIKI-MRXNPFEDSA-N 0 2 403.508 1.513 50 0 HDAALN CCc1nc2sc([C@H](c3cccc(OC)c3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578295 568770397 /nfs/dbraw/zinc/77/03/97/568770397.db2.gz LNUWNWVFVMSFSG-KRWDZBQOSA-N 0 2 417.535 1.767 50 0 HDAALN CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)OC)cc2)c1 ZINC000001144510 557206737 /nfs/dbraw/zinc/20/67/37/557206737.db2.gz CMRITFMOJDQQOJ-UHFFFAOYSA-N 0 2 417.447 1.956 50 0 HDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccc4c(c3)OCO4)C2)c1=O ZINC000101455912 560795306 /nfs/dbraw/zinc/79/53/06/560795306.db2.gz MILXXFDHSFHQOQ-AWEZNQCLSA-N 0 2 414.418 1.469 50 0 HDAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@H](c3ccc4c(c3)OCO4)C2)c1O ZINC000101455912 560795307 /nfs/dbraw/zinc/79/53/07/560795307.db2.gz MILXXFDHSFHQOQ-AWEZNQCLSA-N 0 2 414.418 1.469 50 0 HDAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1cn(CC)c2ccccc12 ZINC000101764658 560801054 /nfs/dbraw/zinc/80/10/54/560801054.db2.gz KNPFUPXMAPUDEG-KRWDZBQOSA-N 0 2 423.473 1.852 50 0 HDAALN COC(=O)Cn1cc(NS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)cn1 ZINC000095953268 568668036 /nfs/dbraw/zinc/66/80/36/568668036.db2.gz IOZVHPQALOJKJY-UHFFFAOYSA-N 0 2 420.369 1.149 50 0 HDAALN CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000021364286 568690455 /nfs/dbraw/zinc/69/04/55/568690455.db2.gz DOAFFVYKVLBVAW-JTQLQIEISA-N 0 2 411.461 1.550 50 0 HDAALN NC(=O)C1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)CC1 ZINC000003631892 568921446 /nfs/dbraw/zinc/92/14/46/568921446.db2.gz KGEKAOBRQMHCKF-UHFFFAOYSA-N 0 2 412.471 1.664 50 0 HDAALN CCn1ncc(NS(=O)(=O)c2cn(C)nc2C)c1C(=O)Nc1cnn(C)c1C ZINC000002804675 568932377 /nfs/dbraw/zinc/93/23/77/568932377.db2.gz IGIBUBGQWCMOPM-UHFFFAOYSA-N 0 2 406.472 1.040 50 0 HDAALN COc1cc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2)cc(OC)c1OC ZINC000015834650 569012866 /nfs/dbraw/zinc/01/28/66/569012866.db2.gz MNTPFFZWXWQEAC-JTQLQIEISA-N 0 2 406.464 1.623 50 0 HDAALN COCC(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)(C)C)CC2)cc1C(=O)[O-] ZINC000064589881 569069137 /nfs/dbraw/zinc/06/91/37/569069137.db2.gz YRRRHECOIRSVCZ-UHFFFAOYSA-N 0 2 406.483 1.006 50 0 HDAALN COC(=O)c1cncc(NS(=O)(=O)c2ccccc2S(=O)(=O)C(F)(F)F)c1 ZINC000328594464 569415748 /nfs/dbraw/zinc/41/57/48/569415748.db2.gz LWGZUGNLNJSOBP-UHFFFAOYSA-N 0 2 424.378 1.963 50 0 HDAALN CCOC(=O)C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccccc1 ZINC000013127772 558519321 /nfs/dbraw/zinc/51/93/21/558519321.db2.gz CVVTWVJFTXMTEF-MRXNPFEDSA-N 0 2 402.428 1.797 50 0 HDAALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=C1C(=O)NC(=S)NC1=O ZINC000001216508 558847339 /nfs/dbraw/zinc/84/73/39/558847339.db2.gz PFAWDVGCOJZFDR-UHFFFAOYSA-N 0 2 407.249 1.563 50 0 HDAALN CNC(=O)c1c2c(sc1NC(=O)Cc1nn3c(nc(C)cc3=O)[nH]1)CCCC2 ZINC000055073186 558871368 /nfs/dbraw/zinc/87/13/68/558871368.db2.gz DZGAECFJGQONPW-UHFFFAOYSA-N 0 2 400.464 1.619 50 0 HDAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2C(C)=O)cc1OC ZINC000101455753 560795169 /nfs/dbraw/zinc/79/51/69/560795169.db2.gz HJDLEIBQDYRTGZ-ZDUSSCGKSA-N 0 2 418.475 1.874 50 0 HDAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456411 560795613 /nfs/dbraw/zinc/79/56/13/560795613.db2.gz OHFAIIYKAOAVMG-AWEZNQCLSA-N 0 2 418.475 1.874 50 0 HDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101761913 560800496 /nfs/dbraw/zinc/80/04/96/560800496.db2.gz LVYBLJSQRNFFFB-GFCCVEGCSA-N 0 2 418.450 1.507 50 0 HDAALN CCCCn1c(O)c(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101761913 560800497 /nfs/dbraw/zinc/80/04/97/560800497.db2.gz LVYBLJSQRNFFFB-GFCCVEGCSA-N 0 2 418.450 1.507 50 0 HDAALN COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)n4nc[nH]c4n3)s2)cc1 ZINC000102621515 560818263 /nfs/dbraw/zinc/81/82/63/560818263.db2.gz AMTCVHWOOBNKQT-UHFFFAOYSA-N 0 2 415.460 1.822 50 0 HDAALN CCc1nc(-c2csc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)no1 ZINC000021702077 568741608 /nfs/dbraw/zinc/74/16/08/568741608.db2.gz LLPRXSFOURCNKP-UHFFFAOYSA-N 0 2 414.490 1.809 50 0 HDAALN O=C(CCN1C(=O)CNC1=O)Nc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000040139095 571188810 /nfs/dbraw/zinc/18/88/10/571188810.db2.gz BIUOSPFIIVVAFT-UHFFFAOYSA-N 0 2 408.461 1.429 50 0 HDAALN COc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1 ZINC000009191836 571235646 /nfs/dbraw/zinc/23/56/46/571235646.db2.gz SKZZRRJSLKOXIM-UHFFFAOYSA-N 0 2 418.518 1.578 50 0 HDAALN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009228283 571239379 /nfs/dbraw/zinc/23/93/79/571239379.db2.gz UQNCNCPMONXMPU-UHFFFAOYSA-N 0 2 415.493 1.267 50 0 HDAALN O=S(=O)(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cccs1 ZINC000009455719 571260272 /nfs/dbraw/zinc/26/02/72/571260272.db2.gz NYYQWLVKIRYWDW-UHFFFAOYSA-N 0 2 406.482 1.709 50 0 HDAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)[C@@H]4CCCO4)CC3)cc21 ZINC000000794060 132232677 /nfs/dbraw/zinc/23/26/77/132232677.db2.gz QGQJASCJFHKNMO-SFHVURJKSA-N 0 2 417.437 1.686 50 0 HDAALN CC(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCCCC3)CC2)cc1C(=O)[O-] ZINC000045967724 519721037 /nfs/dbraw/zinc/72/10/37/519721037.db2.gz BQSPPESFUZTVLX-UHFFFAOYSA-N 0 2 402.495 1.868 50 0 HDAALN CC(=O)N[C@@H](C)C(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2C1 ZINC000077459306 559006029 /nfs/dbraw/zinc/00/60/29/559006029.db2.gz QEDIGGCGILBWON-LBPRGKRZSA-N 0 2 406.464 1.193 50 0 HDAALN CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(OC)c(OC)cc2F)cc1 ZINC000023144819 559021151 /nfs/dbraw/zinc/02/11/51/559021151.db2.gz ASSXTUKKSOXYQB-UHFFFAOYSA-N 0 2 418.468 1.942 50 0 HDAALN Cc1nn(C)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000011923796 560775847 /nfs/dbraw/zinc/77/58/47/560775847.db2.gz FMIDUDVGMBKIEF-UHFFFAOYSA-N 0 2 413.506 1.787 50 0 HDAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101495143 560796245 /nfs/dbraw/zinc/79/62/45/560796245.db2.gz IRSKEELTXIEVQL-ZDUSSCGKSA-N 0 2 404.448 1.863 50 0 HDAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=NN2C(C)=O)c(OC)c1 ZINC000101495143 560796247 /nfs/dbraw/zinc/79/62/47/560796247.db2.gz IRSKEELTXIEVQL-ZDUSSCGKSA-N 0 2 404.448 1.863 50 0 HDAALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1ccc(Br)cc1 ZINC000101765978 560799686 /nfs/dbraw/zinc/79/96/86/560799686.db2.gz NCFGDBPFKVQDMW-LBPRGKRZSA-N 0 2 407.224 1.239 50 0 HDAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@H]1c1ccc(Br)cc1 ZINC000101765978 560799688 /nfs/dbraw/zinc/79/96/88/560799688.db2.gz NCFGDBPFKVQDMW-LBPRGKRZSA-N 0 2 407.224 1.239 50 0 HDAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc(Br)cc1 ZINC000101766202 560799763 /nfs/dbraw/zinc/79/97/63/560799763.db2.gz PYRCACIWVCLMBD-GFCCVEGCSA-N 0 2 421.251 1.629 50 0 HDAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@@H]1c1ccc(Br)cc1 ZINC000101766202 560799765 /nfs/dbraw/zinc/79/97/65/560799765.db2.gz PYRCACIWVCLMBD-GFCCVEGCSA-N 0 2 421.251 1.629 50 0 HDAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)cc1O ZINC000101762156 560800428 /nfs/dbraw/zinc/80/04/28/560800428.db2.gz YAARBYXPDVHUOC-CYBMUJFWSA-N 0 2 400.435 1.900 50 0 HDAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2)cc1O ZINC000101762156 560800429 /nfs/dbraw/zinc/80/04/29/560800429.db2.gz YAARBYXPDVHUOC-CYBMUJFWSA-N 0 2 400.435 1.900 50 0 HDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc(OC)c(OC)c3OC)C2)c1=O ZINC000101761921 560800444 /nfs/dbraw/zinc/80/04/44/560800444.db2.gz 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COc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2O)=NN1 ZINC000101762553 560800651 /nfs/dbraw/zinc/80/06/51/560800651.db2.gz ZYDXSRCIUPDQKQ-INIZCTEOSA-N 0 2 406.442 1.932 50 0 HDAALN O=C(Nc1nnc(SCc2cc(=O)n3nc[nH]c3n2)s1)c1ccc(F)cc1 ZINC000102621486 560818255 /nfs/dbraw/zinc/81/82/55/560818255.db2.gz OSQNSCSKDHEJII-UHFFFAOYSA-N 0 2 403.424 1.953 50 0 HDAALN COc1ccccc1NS(=O)(=O)c1c(C)n(C)c(C)c1C(=O)N1CCOCC1 ZINC000021154373 568673331 /nfs/dbraw/zinc/67/33/31/568673331.db2.gz FAFATNYDXVXGKE-UHFFFAOYSA-N 0 2 407.492 1.924 50 0 HDAALN CCOCCOc1ccc(-c2nnc(CCC(=O)N3CCOCC3)c(=O)[nH]2)cc1 ZINC000034763457 568825619 /nfs/dbraw/zinc/82/56/19/568825619.db2.gz GPSAUZNACGIOKR-UHFFFAOYSA-N 0 2 402.451 1.451 50 0 HDAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)C3CC3)c(C(=O)[O-])c2)CC1 ZINC000064590149 569069178 /nfs/dbraw/zinc/06/91/78/569069178.db2.gz DZVFAUFPRLMGJI-UHFFFAOYSA-N 0 2 418.494 1.008 50 0 HDAALN Cc1cn(C)c(CC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c1C(=O)[O-] ZINC000064980573 569140848 /nfs/dbraw/zinc/14/08/48/569140848.db2.gz PTYHNDYVKXSHAD-UHFFFAOYSA-N 0 2 402.470 1.652 50 0 HDAALN COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1O ZINC000002101936 569281642 /nfs/dbraw/zinc/28/16/42/569281642.db2.gz NILAAIMZUGEUBG-INIZCTEOSA-N 0 2 410.382 1.817 50 0 biogenic HDAALN CC(C)Cn1cnc(S(=O)(=O)Nc2ccc(N3CCC[C@H](C(N)=O)C3)nc2)c1 ZINC000079001535 569423429 /nfs/dbraw/zinc/42/34/29/569423429.db2.gz RABQMXPJPCGFQB-AWEZNQCLSA-N 0 2 406.512 1.437 50 0 HDAALN O=C([O-])[C@@H](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N1C(=O)c2ccccc2C1=O ZINC000009328645 132232668 /nfs/dbraw/zinc/23/26/68/132232668.db2.gz FTHOULKZIBZNEE-QGZVFWFLSA-N 0 2 422.441 1.260 50 0 HDAALN C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)CC1 ZINC000004801822 557598743 /nfs/dbraw/zinc/59/87/43/557598743.db2.gz OZFLFESHOSDAAE-SJORKVTESA-N 0 2 407.492 1.228 50 0 HDAALN CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1 ZINC000006088679 557686837 /nfs/dbraw/zinc/68/68/37/557686837.db2.gz OCUIQOSCTQLRMG-MDZDMXLPSA-N 0 2 410.477 1.959 50 0 HDAALN CN(C)C(=O)C[NH+]1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(Br)cc32)CC1 ZINC000020720886 558402670 /nfs/dbraw/zinc/40/26/70/558402670.db2.gz WJWSMGKXXCLFBP-QGZVFWFLSA-N 0 2 423.311 1.762 50 0 HDAALN Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@@H]2CCCO2)CC3)s1 ZINC000077407459 559004250 /nfs/dbraw/zinc/00/42/50/559004250.db2.gz AAPHARDUIHHNPY-HNNXBMFYSA-N 0 2 408.505 1.711 50 0 HDAALN COc1cccc(C2=NO[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]23)c1OC ZINC000102893671 560833093 /nfs/dbraw/zinc/83/30/93/560833093.db2.gz SHOCKRJNZFYLNQ-QFBILLFUSA-N 0 2 410.382 1.768 50 0 HDAALN O=C(NC1=N[C@@H]2CCCCC[C@@H]2S1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000107397930 560896382 /nfs/dbraw/zinc/89/63/82/560896382.db2.gz JXXWWXXEPBPEGN-SCRDCRAPSA-N 0 2 412.537 1.072 50 0 HDAALN CCc1nc2sc([C@H](c3cccc(F)c3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578240 568770428 /nfs/dbraw/zinc/77/04/28/568770428.db2.gz FSCZAABEZOWYFR-INIZCTEOSA-N 0 2 405.499 1.897 50 0 HDAALN COC(=O)C1CCN(C(=O)c2csc(NS(=O)(=O)c3ccccc3)n2)CC1 ZINC000012627950 568881587 /nfs/dbraw/zinc/88/15/87/568881587.db2.gz PUHLQWMDTSSJPK-UHFFFAOYSA-N 0 2 409.489 1.969 50 0 HDAALN CNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)cc1 ZINC000009509628 571264043 /nfs/dbraw/zinc/26/40/43/571264043.db2.gz AXBAUIHBIKFHDA-UHFFFAOYSA-N 0 2 413.477 1.363 50 0 HDAALN CCOC(=O)C1CCN(C(=O)CCc2nnc(-c3ccc(OC)cc3)[nH]c2=O)CC1 ZINC000034762710 557460402 /nfs/dbraw/zinc/46/04/02/557460402.db2.gz USDKFHUFQGNVNC-UHFFFAOYSA-N 0 2 414.462 1.987 50 0 HDAALN COCCNC(=O)C[NH+]1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc32)CC1 ZINC000020730015 558406168 /nfs/dbraw/zinc/40/61/68/558406168.db2.gz OMRBGHQJHIODJA-GOSISDBHSA-N 0 2 408.886 1.327 50 0 HDAALN CS(=O)(=O)Nc1nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2s1 ZINC000013687228 558570343 /nfs/dbraw/zinc/57/03/43/558570343.db2.gz XBRLYGJUAPFZKJ-UHFFFAOYSA-N 0 2 418.504 1.420 50 0 HDAALN O=C([C@H]1CN(Cc2nc(=O)c3sccc3[nH]2)c2ccccc2O1)N1CCOCC1 ZINC000014094990 558619770 /nfs/dbraw/zinc/61/97/70/558619770.db2.gz MLKGSSSDZXTEBL-MRXNPFEDSA-N 0 2 412.471 1.611 50 0 HDAALN CCCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3nc(=O)o[nH]3)cc2)CC1 ZINC000072280507 558705284 /nfs/dbraw/zinc/70/52/84/558705284.db2.gz KWSIRLLWHQSKRU-UHFFFAOYSA-N 0 2 408.480 1.810 50 0 HDAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)N1CCCC1=O ZINC000004818544 559118194 /nfs/dbraw/zinc/11/81/94/559118194.db2.gz KRLDKXZDGHYGPA-UHFFFAOYSA-N 0 2 408.457 1.855 50 0 HDAALN NC(=O)C[C@H](NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)C1CC1 ZINC000072297862 559119425 /nfs/dbraw/zinc/11/94/25/559119425.db2.gz WMHFJOSLDXPWFK-HNNXBMFYSA-N 0 2 407.517 1.862 50 0 HDAALN COc1ccc(S(=O)(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)cc1OC ZINC000011795975 559259778 /nfs/dbraw/zinc/25/97/78/559259778.db2.gz PZDITQVTNOBRPF-LBPRGKRZSA-N 0 2 415.493 1.369 50 0 HDAALN O=C(NC1=N[C@@H]2CCCCC[C@H]2S1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000238900783 559271689 /nfs/dbraw/zinc/27/16/89/559271689.db2.gz JXXWWXXEPBPEGN-OUCADQQQSA-N 0 2 412.537 1.072 50 0 HDAALN COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)c1OC ZINC000101296119 560791028 /nfs/dbraw/zinc/79/10/28/560791028.db2.gz SHOCKRJNZFYLNQ-APWZRJJASA-N 0 2 410.382 1.768 50 0 HDAALN COc1ccc(OC)c([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2C(C)=O)c1 ZINC000101455845 560795210 /nfs/dbraw/zinc/79/52/10/560795210.db2.gz MIQABSPUJZQQIG-AWEZNQCLSA-N 0 2 418.475 1.874 50 0 HDAALN Cc1nn(C(=O)CCC(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc12 ZINC000102991104 560836545 /nfs/dbraw/zinc/83/65/45/560836545.db2.gz QUUPJDVYAQQNSM-UHFFFAOYSA-N 0 2 404.430 1.686 50 0 HDAALN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000012236085 568455103 /nfs/dbraw/zinc/45/51/03/568455103.db2.gz DVAYODXYRGMDKC-LBPRGKRZSA-N 0 2 405.448 1.939 50 0 HDAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(cc2OC)n(C)c(=O)n3C)c1 ZINC000020853813 568645186 /nfs/dbraw/zinc/64/51/86/568645186.db2.gz OFVXXOCKFVOQBE-UHFFFAOYSA-N 0 2 407.448 1.704 50 0 HDAALN CC[NH+]1CCN(C(=O)c2snc3c2nc([O-])n(Cc2ccc(F)cc2)c3=O)CC1 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559291898 /nfs/dbraw/zinc/29/18/98/559291898.db2.gz NOTHQIDKQDAFFC-CYBMUJFWSA-N 0 2 405.476 1.220 50 0 biogenic HDAALN COc1cc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)ccc1O ZINC000101762375 560800492 /nfs/dbraw/zinc/80/04/92/560800492.db2.gz MMXUYRYERHCGGQ-CQSZACIVSA-N 0 2 408.414 1.443 50 0 HDAALN COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)ccc1O ZINC000101762375 560800493 /nfs/dbraw/zinc/80/04/93/560800493.db2.gz MMXUYRYERHCGGQ-CQSZACIVSA-N 0 2 408.414 1.443 50 0 HDAALN C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)CC1 ZINC000000816569 568495388 /nfs/dbraw/zinc/49/53/88/568495388.db2.gz NXQWCZDTTZJRQY-DLBZAZTESA-N 0 2 409.508 1.452 50 0 HDAALN CC(=O)Nc1ncc(S(=O)(=O)Nc2nc3ccc(Br)cn3n2)s1 ZINC000225400906 568634292 /nfs/dbraw/zinc/63/42/92/568634292.db2.gz DJFDDHPMEFUCOA-UHFFFAOYSA-N 0 2 417.270 1.708 50 0 HDAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(Cl)cnn3C)cc2)ncn1 ZINC000002765938 568807454 /nfs/dbraw/zinc/80/74/54/568807454.db2.gz JCRSROCDMQNVGS-UHFFFAOYSA-N 0 2 422.854 1.925 50 0 HDAALN C[C@H](OC[C@H]1CCCCO1)C(=O)N1CCc2nc(NS(C)(=O)=O)sc2C1 ZINC000328592202 569415259 /nfs/dbraw/zinc/41/52/59/569415259.db2.gz MIPJVWGRWNQLKN-NWDGAFQWSA-N 0 2 403.526 1.374 50 0 HDAALN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)=N1 ZINC000079045868 569425126 /nfs/dbraw/zinc/42/51/26/569425126.db2.gz UDKXQPMJZJZFCA-UHFFFAOYSA-N 0 2 415.469 1.406 50 0 HDAALN CC(Nc1cccc(NC(C)=C2C(=O)NC(=O)NC2=O)c1)=C1C(=O)NC(=O)NC1=O ZINC000009460938 571260514 /nfs/dbraw/zinc/26/05/14/571260514.db2.gz GJDXRGLKZRFNGE-UHFFFAOYSA-N 0 2 412.362 1.675 50 0 HDAALN CCc1nc(Cn2c3ccc(S(=O)(=O)Nc4cccc(C)n4)cc3oc2=O)no1 ZINC000064946872 571309901 /nfs/dbraw/zinc/30/99/01/571309901.db2.gz RCPJUFOFPXOUIB-UHFFFAOYSA-N 0 2 415.431 2.092 50 0 HDAALN COC(=O)c1cc(Br)ccc1NS(=O)(=O)c1cc(C(N)=O)n(C)c1 ZINC000032765613 521796704 /nfs/dbraw/zinc/79/67/04/521796704.db2.gz CAAXOYQZSDKRPC-UHFFFAOYSA-N 0 2 416.253 1.474 50 0 HDAALN CCOC(=O)[C@](Nc1ncccn1)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000002050604 557300917 /nfs/dbraw/zinc/30/09/17/557300917.db2.gz POHDILHXMPSPMF-AWEZNQCLSA-N 0 2 404.370 1.689 50 0 HDAALN COc1ccc(-c2nnc(CCC(=O)NCCc3ccccn3)c(=O)[nH]2)cc1OC ZINC000034766102 557462151 /nfs/dbraw/zinc/46/21/51/557462151.db2.gz NHXCVSLVICYKOO-UHFFFAOYSA-N 0 2 409.446 1.948 50 0 HDAALN COc1cc2[nH]c(=S)n(Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2cc1OC ZINC000009348033 557838331 /nfs/dbraw/zinc/83/83/31/557838331.db2.gz APRGRGJVRLNNAU-UHFFFAOYSA-N 0 2 407.473 1.772 50 0 HDAALN CCc1n[nH]c2c1CN(c1nc(N3CCOCC3)c(C(C)(C)C(=O)[O-])c[nH+]1)CC2 ZINC000096131308 559095550 /nfs/dbraw/zinc/09/55/50/559095550.db2.gz UYOWPKCPNDTNNL-UHFFFAOYSA-N 0 2 400.483 1.524 50 0 HDAALN CCc1[nH]nc2c1CN(c1nc(N3CCOCC3)c(C(C)(C)C(=O)[O-])c[nH+]1)CC2 ZINC000096131308 559095552 /nfs/dbraw/zinc/09/55/52/559095552.db2.gz UYOWPKCPNDTNNL-UHFFFAOYSA-N 0 2 400.483 1.524 50 0 HDAALN O=C(Nc1nnc(-c2ccco2)s1)c1ccc(S(=O)(=O)N2CCOCC2)o1 ZINC000048333225 568439425 /nfs/dbraw/zinc/43/94/25/568439425.db2.gz BTFDYBNKXKKJDF-UHFFFAOYSA-N 0 2 410.433 1.664 50 0 HDAALN O=C(c1ccc2c(c1)[nH]c(=S)n(CCCN1CCCC1=O)c2=O)N1CCOCC1 ZINC000002970718 568831790 /nfs/dbraw/zinc/83/17/90/568831790.db2.gz SBIKPKHNRAJRCK-UHFFFAOYSA-N 0 2 416.503 1.170 50 0 HDAALN CC(C)C(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)cc1C(=O)[O-] ZINC000064589712 569069030 /nfs/dbraw/zinc/06/90/30/569069030.db2.gz GIGSZZAVTLQBBF-UHFFFAOYSA-N 0 2 402.495 1.724 50 0 HDAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(C)=O)cc2)nc(OC)n1 ZINC000002136168 557317300 /nfs/dbraw/zinc/31/73/00/557317300.db2.gz VLSDMFNHTNCCOB-UHFFFAOYSA-N 0 2 411.465 1.128 50 0 HDAALN CCn1ncc(NS(=O)(=O)c2cnn(C)c2C)c1C(=O)Nc1cnn(C)c1C ZINC000002804605 557763601 /nfs/dbraw/zinc/76/36/01/557763601.db2.gz LBCQQGKAMXBFNV-UHFFFAOYSA-N 0 2 406.472 1.040 50 0 HDAALN COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccc(F)cc3)c1[O-])[NH2+]CC2 ZINC000100749650 559262280 /nfs/dbraw/zinc/26/22/80/559262280.db2.gz VGWLYYHTTYRPGW-GOSISDBHSA-N 0 2 413.405 1.623 50 0 biogenic HDAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=NN2C(C)=O)cc1OC ZINC000101495067 560796104 /nfs/dbraw/zinc/79/61/04/560796104.db2.gz GMCXEXVDQFDPLJ-GFCCVEGCSA-N 0 2 404.448 1.863 50 0 HDAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=NN2C(C)=O)cc1OC ZINC000101495067 560796105 /nfs/dbraw/zinc/79/61/05/560796105.db2.gz GMCXEXVDQFDPLJ-GFCCVEGCSA-N 0 2 404.448 1.863 50 0 HDAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc1OC ZINC000101762292 560800452 /nfs/dbraw/zinc/80/04/52/560800452.db2.gz QQUQUTFMHQWMJM-HNNXBMFYSA-N 0 2 422.441 1.746 50 0 HDAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)cc1OC ZINC000101762292 560800453 /nfs/dbraw/zinc/80/04/53/560800453.db2.gz QQUQUTFMHQWMJM-HNNXBMFYSA-N 0 2 422.441 1.746 50 0 HDAALN COC(=O)c1cccc(S(=O)(=O)Nc2cc(C)nc(N3CCOCC3)n2)c1C ZINC000095944121 568662753 /nfs/dbraw/zinc/66/27/53/568662753.db2.gz QUKKCBGSSCBIFO-UHFFFAOYSA-N 0 2 406.464 1.517 50 0 HDAALN CCOCCCn1c(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2[nH]c1=S ZINC000002972228 568832088 /nfs/dbraw/zinc/83/20/88/568832088.db2.gz OGMGUXSNQPLIQI-UHFFFAOYSA-N 0 2 420.535 1.548 50 0 HDAALN COC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2O)cc1 ZINC000012521259 568841615 /nfs/dbraw/zinc/84/16/15/568841615.db2.gz JYMGYVXYHOOPNU-UHFFFAOYSA-N 0 2 414.461 1.230 50 0 HDAALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000015670676 568961883 /nfs/dbraw/zinc/96/18/83/568961883.db2.gz IZTNIMKRPCWPGL-LLVKDONJSA-N 0 2 402.432 1.965 50 0 HDAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000015670676 568961885 /nfs/dbraw/zinc/96/18/85/568961885.db2.gz IZTNIMKRPCWPGL-LLVKDONJSA-N 0 2 402.432 1.965 50 0 HDAALN CCc1nn(CC)c(=O)c2cc(S(=O)(=O)Nc3cc(OC)ccc3OC)cn21 ZINC000065247280 569205777 /nfs/dbraw/zinc/20/57/77/569205777.db2.gz BLHYSWSLGQWYCD-UHFFFAOYSA-N 0 2 406.464 1.896 50 0 HDAALN COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1O ZINC000002415514 569397232 /nfs/dbraw/zinc/39/72/32/569397232.db2.gz ASHVCSOGERZLMH-MRXNPFEDSA-N 0 2 410.382 1.817 50 0 HDAALN CC(C)Cn1cnc(S(=O)(=O)Nc2ccc(N3CCC[C@@H](C(N)=O)C3)nc2)c1 ZINC000079001538 569423557 /nfs/dbraw/zinc/42/35/57/569423557.db2.gz RABQMXPJPCGFQB-CQSZACIVSA-N 0 2 406.512 1.437 50 0 HDAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CSCCC(=O)N1 ZINC000077101328 571311617 /nfs/dbraw/zinc/31/16/17/571311617.db2.gz DZIWLGZKHYZVJN-LBPRGKRZSA-N 0 2 412.518 1.504 50 0 HDAALN COc1cc(-c2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)cc(OC)c1OC ZINC000034767992 571316524 /nfs/dbraw/zinc/31/65/24/571316524.db2.gz FDNGRKPZNFBWBC-UHFFFAOYSA-N 0 2 420.491 1.778 50 0 HDAALN Cc1ccc([C@@H](CC(=O)[O-])Nc2nc(N3CCOCC3)nc(NCCO)[nH+]2)cc1 ZINC000004618998 132280157 /nfs/dbraw/zinc/28/01/57/132280157.db2.gz DREVHFSRFFNEME-OAHLLOKOSA-N 0 2 402.455 1.049 50 0 HDAALN Cc1ccc([C@@H](CC(=O)[O-])Nc2nc(NCCO)[nH+]c(N3CCOCC3)n2)cc1 ZINC000004618998 132280160 /nfs/dbraw/zinc/28/01/60/132280160.db2.gz DREVHFSRFFNEME-OAHLLOKOSA-N 0 2 402.455 1.049 50 0 HDAALN Cc1ccc([C@@H](CC(=O)[O-])Nc2nc(NCCO)nc(N3CCOCC3)[nH+]2)cc1 ZINC000004618998 132280162 /nfs/dbraw/zinc/28/01/62/132280162.db2.gz DREVHFSRFFNEME-OAHLLOKOSA-N 0 2 402.455 1.049 50 0 HDAALN CC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(Cc4nonc4C)CC3)c2c1 ZINC000032088361 519734546 /nfs/dbraw/zinc/73/45/46/519734546.db2.gz VGSGMEHTCQDMCV-LJQANCHMSA-N 0 2 412.450 1.761 50 0 HDAALN CC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN(Cc2nonc2C)CC1 ZINC000032074252 519734885 /nfs/dbraw/zinc/73/48/85/519734885.db2.gz BZMXQCSPPDCHFS-IBGZPJMESA-N 0 2 412.450 1.761 50 0 HDAALN CCn1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)n1 ZINC000017089928 523452509 /nfs/dbraw/zinc/45/25/09/523452509.db2.gz KMXCDPOAHUXDMC-UHFFFAOYSA-N 0 2 414.509 1.033 50 0 HDAALN COCCOc1ccc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[nH]2)cc1 ZINC000040426082 524041635 /nfs/dbraw/zinc/04/16/35/524041635.db2.gz NKTOBRIHUUSQDM-UHFFFAOYSA-N 0 2 409.446 1.913 50 0 HDAALN COCCNC(=O)C[NH+]1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc32)CC1 ZINC000020730018 558406181 /nfs/dbraw/zinc/40/61/81/558406181.db2.gz OMRBGHQJHIODJA-SFHVURJKSA-N 0 2 408.886 1.327 50 0 HDAALN COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]23)c1OC ZINC000101277600 560790373 /nfs/dbraw/zinc/79/03/73/560790373.db2.gz IJTWMOTWKUNDMG-APWZRJJASA-N 0 2 410.382 1.922 50 0 HDAALN COc1ccc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456412 560795609 /nfs/dbraw/zinc/79/56/09/560795609.db2.gz OHFAIIYKAOAVMG-CQSZACIVSA-N 0 2 418.475 1.874 50 0 HDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3ccccc3OC)C2)c1=O ZINC000101456802 560795683 /nfs/dbraw/zinc/79/56/83/560795683.db2.gz OJCFVFWMCQSJAV-OAHLLOKOSA-N 0 2 400.435 1.749 50 0 HDAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccccc3OC)C2)c1O ZINC000101456802 560795684 /nfs/dbraw/zinc/79/56/84/560795684.db2.gz OJCFVFWMCQSJAV-OAHLLOKOSA-N 0 2 400.435 1.749 50 0 HDAALN Cc1ccc(-c2nc3[nH]c(=O)[nH]c(O)c-3c2-c2c(=O)[nH]c(=O)[nH]c2-n2cccc2)cc1 ZINC000046009243 568423643 /nfs/dbraw/zinc/42/36/43/568423643.db2.gz OLAOXQJQAUAJFE-UHFFFAOYSA-N 0 2 416.397 1.354 50 0 HDAALN O=C(NC1=N[C@@H]2CCCCC[C@H]2S1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000094993095 568593597 /nfs/dbraw/zinc/59/35/97/568593597.db2.gz JXXWWXXEPBPEGN-YRGRVCCFSA-N 0 2 412.537 1.072 50 0 HDAALN CC(C)[NH+]1CCN(C(=O)c2snc3c2nc([O-])n(Cc2ccccc2)c3=O)CC1 ZINC000096396743 568745307 /nfs/dbraw/zinc/74/53/07/568745307.db2.gz GRNDYIIMRNXLMI-UHFFFAOYSA-N 0 2 413.503 1.773 50 0 HDAALN CCCC(=O)Nc1ccc(N2CC[NH+](CC(=O)NCCOC)CC2)cc1C(=O)[O-] ZINC000064589371 569068979 /nfs/dbraw/zinc/06/89/79/569068979.db2.gz XASSJLYRUMONQS-UHFFFAOYSA-N 0 2 406.483 1.008 50 0 HDAALN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@H]1CCN(c2c(F)cccc2F)C1=O ZINC000170596629 569241767 /nfs/dbraw/zinc/24/17/67/569241767.db2.gz JKCGZYJOKNSZSX-RYUDHWBXSA-N 0 2 407.339 1.889 50 0 HDAALN O=C(c1cc(S(=O)(=O)Nc2ccc(F)c(-c3nc[nH]n3)c2)c[nH]1)N1CCCC1 ZINC000253421198 569367948 /nfs/dbraw/zinc/36/79/48/569367948.db2.gz RPBFZPAZWFMHCP-UHFFFAOYSA-N 0 2 404.427 1.976 50 0 HDAALN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009228282 571239382 /nfs/dbraw/zinc/23/93/82/571239382.db2.gz FJHRIXIPXAXRDX-UHFFFAOYSA-N 0 2 401.466 1.256 50 0 HDAALN COc1ccc(Cc2nnc(N3CCN(c4ccccn4)CC3)[nH]c2=O)cc1OC ZINC000020621787 558394125 /nfs/dbraw/zinc/39/41/25/558394125.db2.gz ZECMSVKIOOFHQX-UHFFFAOYSA-N 0 2 408.462 1.907 50 0 HDAALN Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@@H]2CCOC2)CC3)s1 ZINC000077357588 559002447 /nfs/dbraw/zinc/00/24/47/559002447.db2.gz ZWVRCTYJKAOFRU-CYBMUJFWSA-N 0 2 408.505 1.569 50 0 HDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccccc3OC)C2)c1=O ZINC000101456801 560795652 /nfs/dbraw/zinc/79/56/52/560795652.db2.gz OJCFVFWMCQSJAV-HNNXBMFYSA-N 0 2 400.435 1.749 50 0 HDAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@H](c3ccccc3OC)C2)c1O ZINC000101456801 560795653 /nfs/dbraw/zinc/79/56/53/560795653.db2.gz OJCFVFWMCQSJAV-HNNXBMFYSA-N 0 2 400.435 1.749 50 0 HDAALN COc1ccccc1C(=O)Nc1nnc(SCc2cc(=O)n3nc[nH]c3n2)s1 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C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)[O-])cc(-c3cccc4ccnn43)c2)CC1 ZINC000071760176 558910159 /nfs/dbraw/zinc/91/01/59/558910159.db2.gz ZNLJYTNKRVACNR-UHFFFAOYSA-N 0 2 400.460 1.636 50 0 HDAALN Cc1cc(Br)c(S(=O)(=O)Nc2nnn(C)n2)cc1Br ZINC000127691231 559177983 /nfs/dbraw/zinc/17/79/83/559177983.db2.gz KTKAGPJNAMUAGL-UHFFFAOYSA-N 0 2 411.079 1.844 50 0 HDAALN COc1ccc(OC)c([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2C(C)=O)c1 ZINC000101455846 560795188 /nfs/dbraw/zinc/79/51/88/560795188.db2.gz MIQABSPUJZQQIG-CQSZACIVSA-N 0 2 418.475 1.874 50 0 HDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)cc3)C2)c1=O ZINC000101456278 560795375 /nfs/dbraw/zinc/79/53/75/560795375.db2.gz PWTMAOBVTTWPSE-INIZCTEOSA-N 0 2 400.435 1.749 50 0 HDAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)cc3)C2)c1O ZINC000101456278 560795376 /nfs/dbraw/zinc/79/53/76/560795376.db2.gz PWTMAOBVTTWPSE-INIZCTEOSA-N 0 2 400.435 1.749 50 0 HDAALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccccc1 ZINC000101456644 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