smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000009970977 132344489 /nfs/dbraw/zinc/34/44/89/132344489.db2.gz IZUKUOOETWVPFQ-CXUHLZMHSA-N 0 2 422.828 2.446 50 10 HECALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(O)cc1O ZINC000033341002 559064857 /nfs/dbraw/zinc/06/48/57/559064857.db2.gz UDSAIGJDGQVEOV-NTUHNPAUSA-N 0 2 422.178 2.164 50 10 HECALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)cc1 ZINC000001174887 536729417 /nfs/dbraw/zinc/72/94/17/536729417.db2.gz SELUVYHZZYAHPP-MDWZMJQESA-N 0 2 400.774 2.499 50 10 HECALN O=C1N[C@H](c2ccc(O)c(O)c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000016790412 558807249 /nfs/dbraw/zinc/80/72/49/558807249.db2.gz NJGREJILWMBXGP-ZOWXZIJZSA-N 0 2 402.350 2.263 50 10 HECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)OCO4)C2=O)c1 ZINC000017086456 558816180 /nfs/dbraw/zinc/81/61/80/558816180.db2.gz KTORTTGUUSFTCQ-LCYFTJDESA-N 0 2 411.370 2.011 50 10 HECALN COc1ccc(N2N=C(C)C(=C(C)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000100136013 559163199 /nfs/dbraw/zinc/16/31/99/559163199.db2.gz YBUUNBOANYHOQF-PDGQHHTCSA-N 0 2 400.460 2.451 50 10 HECALN COc1ccc(-n2[nH]c(C)c(C(C)=Nc3ccc(S(N)(=O)=O)cc3)c2=O)cc1 ZINC000100136013 559163200 /nfs/dbraw/zinc/16/32/00/559163200.db2.gz YBUUNBOANYHOQF-PDGQHHTCSA-N 0 2 400.460 2.451 50 10 HECALN OC(c1cccs1)=C1[C@H](c2ccc(O)c(O)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000226355877 568695029 /nfs/dbraw/zinc/69/50/29/568695029.db2.gz NPWJRDXXBDLFEB-HUBLWGQQSA-N 0 2 418.418 2.428 50 10 HECALN COc1ccc(N2C(=O)NC(=O)C(=CNCc3noc(-c4ccccc4)n3)C2=O)cc1 ZINC000020621637 132470392 /nfs/dbraw/zinc/47/03/92/132470392.db2.gz QSKPUWPTMNKBST-LFIBNONCSA-N 0 2 419.397 2.002 50 10 HECALN CN1C(=O)C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N(C)C1=O ZINC000002906574 557771223 /nfs/dbraw/zinc/77/12/23/557771223.db2.gz IIIVSDBULYMELT-UHFFFAOYSA-N 0 2 418.041 2.351 50 10 HECALN O=C1N[C@H](c2ccc(O)c(O)c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000006222068 569033457 /nfs/dbraw/zinc/03/34/57/569033457.db2.gz NJGREJILWMBXGP-LALPHHSUSA-N 0 2 402.350 2.263 50 10 HECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)cc1 ZINC000001192467 132241427 /nfs/dbraw/zinc/24/14/27/132241427.db2.gz RKQWBGFYJKVORQ-RVDMUPIBSA-N 0 2 412.398 2.387 50 10 HECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)c1 ZINC000001197230 132241767 /nfs/dbraw/zinc/24/17/67/132241767.db2.gz BAVLXMQPPHBICY-XNTDXEJSSA-N 0 2 412.398 2.387 50 10 HECALN COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000012590169 132364715 /nfs/dbraw/zinc/36/47/15/132364715.db2.gz QQGIVLPDOUVZRN-GZTJUZNOSA-N 0 2 403.394 2.481 50 10 HECALN Cn1c2ccc(/C=C3/C(=O)NN(c4ccc(F)c(Cl)c4)C3=O)cc2n(C)c1=O ZINC000032099507 527097189 /nfs/dbraw/zinc/09/71/89/527097189.db2.gz HEIHYVMPFADTTA-GHXNOFRVSA-N 0 2 400.797 2.131 50 10 HECALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000001092460 568769270 /nfs/dbraw/zinc/76/92/70/568769270.db2.gz ZLNXJYLLTKMSPC-RVDMUPIBSA-N 0 2 401.806 2.436 50 10 HECALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/c1ccc[nH]1 ZINC000001155115 132239552 /nfs/dbraw/zinc/23/95/52/132239552.db2.gz ZOMCSULPGZDRID-XYOKQWHBSA-N 0 2 407.167 2.286 50 10 HECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)cc1 ZINC000005198048 132303853 /nfs/dbraw/zinc/30/38/53/132303853.db2.gz RKQWBGFYJKVORQ-PTNGSMBKSA-N 0 2 412.398 2.387 50 10 HECALN COc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)cc1 ZINC000012662423 132365833 /nfs/dbraw/zinc/36/58/33/132365833.db2.gz HETXIURXTGWMII-GDLUXTLDSA-N 0 2 421.457 2.289 50 10 biogenic HECALN O=C1N=C(NS(=O)(=O)c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])ccc1O ZINC000006089015 568999057 /nfs/dbraw/zinc/99/90/57/568999057.db2.gz OUCVFBSTUSFGSA-ZROIWOOFSA-N 0 2 405.413 2.249 50 10 HECALN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cccc2nsnc21 ZINC000014256265 559162508 /nfs/dbraw/zinc/16/25/08/559162508.db2.gz GMQFFWYAKFJLDL-UHFFFAOYSA-N 0 2 409.445 2.296 50 10 HECALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000005791037 568733730 /nfs/dbraw/zinc/73/37/30/568733730.db2.gz VKOSYRUQJSLTSX-DHDCSXOGSA-N 0 2 408.366 2.258 50 10 HECALN CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019079671 568752454 /nfs/dbraw/zinc/75/24/54/568752454.db2.gz QMIMISRZHYBRRD-UHFFFAOYSA-N 0 2 412.518 2.180 50 10 HECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000005810711 132308018 /nfs/dbraw/zinc/30/80/18/132308018.db2.gz VVQACMJPAXFECK-XMHGGMMESA-N 0 2 407.426 2.198 50 10 HECALN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc([N+](=O)[O-])c1O ZINC000012463077 132360877 /nfs/dbraw/zinc/36/08/77/132360877.db2.gz RIUTVPMKUXSEDV-KPKJPENVSA-N 0 2 413.411 2.449 50 10 HECALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OS(C)(=O)=O)cc3)C2=O)cc1 ZINC000004545599 536184182 /nfs/dbraw/zinc/18/41/82/536184182.db2.gz SMHTXWCJLXXFEI-ATVHPVEESA-N 0 2 414.439 2.254 50 10 HECALN COc1cc(C=C2SC(=O)NC2=S)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O ZINC000015856681 558757101 /nfs/dbraw/zinc/75/71/01/558757101.db2.gz YIBFTFAUZKVPRB-QIMWGGGBSA-N 0 2 424.481 2.467 50 10 HECALN O=C(CCNC(=O)c1ccc(Br)cc1)NCc1cc([N+](=O)[O-])ccc1O ZINC000017905722 560730382 /nfs/dbraw/zinc/73/03/82/560730382.db2.gz YWLLBSRMBYARII-UHFFFAOYSA-N 0 2 422.235 2.499 50 10 HECALN COc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000008994347 571208186 /nfs/dbraw/zinc/20/81/86/571208186.db2.gz HETXIURXTGWMII-ZSFFSCSXSA-N 0 2 421.457 2.493 50 10 HECALN CCOc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccc3c(c2)OCO3)C1=O ZINC000005673401 132307418 /nfs/dbraw/zinc/30/74/18/132307418.db2.gz TZZITLDHICFNEX-SDNWHVSQSA-N 0 2 409.398 2.071 50 10 HECALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1O ZINC000001178264 535659706 /nfs/dbraw/zinc/65/97/06/535659706.db2.gz LKKXAFDRMLTEGY-XNTDXEJSSA-N 0 2 410.382 2.244 50 10 HECALN COc1ccccc1-c1coc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)c1=O ZINC000020441462 558363442 /nfs/dbraw/zinc/36/34/42/558363442.db2.gz KFDADJUHSLOUJC-UHFFFAOYSA-N 0 2 410.470 2.284 50 10 HECALN COc1ccccc1-c1coc2c(ccc([O-])c2CN2CC[NH+](CCO)CC2)c1=O ZINC000020441462 558363445 /nfs/dbraw/zinc/36/34/45/558363445.db2.gz KFDADJUHSLOUJC-UHFFFAOYSA-N 0 2 410.470 2.284 50 10 HECALN CC(C)(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000017088511 558817349 /nfs/dbraw/zinc/81/73/49/558817349.db2.gz OCTDADNJJRTWSK-UHFFFAOYSA-N 0 2 410.477 2.100 50 10 HECALN O=S(=O)(Nc1cccc(N2CCS(=O)(=O)CC2)c1)c1cccc(F)c1F ZINC000072312975 558838326 /nfs/dbraw/zinc/83/83/26/558838326.db2.gz RQSIGMCJCXDXJI-UHFFFAOYSA-N 0 2 402.444 2.000 50 10 HECALN CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)CSC3=S)cc2)s1 ZINC000585152274 559061105 /nfs/dbraw/zinc/06/11/05/559061105.db2.gz JERBYCHHNWQGBP-UHFFFAOYSA-N 0 2 400.532 2.266 50 10 HECALN CC(N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-])=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100113504 559129872 /nfs/dbraw/zinc/12/98/72/559129872.db2.gz XECIZRGTSOTREV-KWZJRMENSA-N 0 2 410.459 2.301 50 10 HECALN CC(N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-])=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100113504 559129873 /nfs/dbraw/zinc/12/98/73/559129873.db2.gz XECIZRGTSOTREV-KWZJRMENSA-N 0 2 410.459 2.301 50 10 HECALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101495216 560796370 /nfs/dbraw/zinc/79/63/70/560796370.db2.gz ZMVHRWISIQOAGQ-AWEZNQCLSA-N 0 2 401.492 2.302 50 10 HECALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101495216 560796371 /nfs/dbraw/zinc/79/63/71/560796371.db2.gz ZMVHRWISIQOAGQ-AWEZNQCLSA-N 0 2 401.492 2.302 50 10 HECALN Cn1c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2n(C)c1=O ZINC000001095176 132237107 /nfs/dbraw/zinc/23/71/07/132237107.db2.gz RHYWKOPWNDQSSL-NTEUORMPSA-N 0 2 410.817 2.197 50 10 HECALN O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000006188160 132309489 /nfs/dbraw/zinc/30/94/89/132309489.db2.gz JTCLMBQNXRWZJY-UVTDQMKNSA-N 0 2 407.352 2.049 50 10 HECALN Nc1[nH]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000103674454 559156751 /nfs/dbraw/zinc/15/67/51/559156751.db2.gz OLNKDMMGOZCSOT-GHVJWSGMSA-N 0 2 409.431 2.335 50 10 HECALN COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@]2(C)C[C@@H](O)CC(C)(C)C2)C1=O ZINC000005977498 560628248 /nfs/dbraw/zinc/62/82/48/560628248.db2.gz KPUFAGKLWMCSBA-JLPWOJAVSA-N 0 2 415.490 2.329 50 10 HECALN CCOc1ccc(N2C(=O)NC(=O)C(=CNCc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000005791117 568733692 /nfs/dbraw/zinc/73/36/92/568733692.db2.gz GJWUQSPNIHSHAW-WJDWOHSUSA-N 0 2 409.398 2.071 50 10 HECALN Cn1c2ccc(/C=C3\C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)cc2n(C)c1=O ZINC000001127441 568773083 /nfs/dbraw/zinc/77/30/83/568773083.db2.gz OFRDTWLISOKDAY-RIYZIHGNSA-N 0 2 416.359 2.357 50 10 HECALN Nc1[nH]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000334159028 571050388 /nfs/dbraw/zinc/05/03/88/571050388.db2.gz OLNKDMMGOZCSOT-UHFFFAOYSA-N 0 2 409.431 2.335 50 10 HECALN COc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000012662425 132365990 /nfs/dbraw/zinc/36/59/90/132365990.db2.gz HETXIURXTGWMII-BSKAQADGSA-N 0 2 421.457 2.289 50 10 biogenic HECALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000020842382 558417336 /nfs/dbraw/zinc/41/73/36/558417336.db2.gz ZYKGYMJLWTVNBJ-AKMXKPQHSA-N 0 2 409.421 2.419 50 10 HECALN O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000100796081 559268204 /nfs/dbraw/zinc/26/82/04/559268204.db2.gz JTCLMBQNXRWZJY-GXDHUFHOSA-N 0 2 407.352 2.049 50 10 HECALN O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)NC1CCCC1 ZINC000003237806 568865724 /nfs/dbraw/zinc/86/57/24/568865724.db2.gz MUEWBSVKLBWHAQ-UHFFFAOYSA-N 0 2 424.500 2.470 50 10 HECALN COc1cccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)c1 ZINC000019939303 558313527 /nfs/dbraw/zinc/31/35/27/558313527.db2.gz REFQSLAAQCHPOU-BSKAQADGSA-N 0 2 421.457 2.289 50 10 HECALN CC(N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100113501 559129880 /nfs/dbraw/zinc/12/98/80/559129880.db2.gz XECIZRGTSOTREV-FBKCMUNRSA-N 0 2 410.459 2.301 50 10 HECALN CC(N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100113501 559129881 /nfs/dbraw/zinc/12/98/81/559129881.db2.gz XECIZRGTSOTREV-FBKCMUNRSA-N 0 2 410.459 2.301 50 10 HECALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100770491 559265259 /nfs/dbraw/zinc/26/52/59/559265259.db2.gz VPPAFFROUYCAJH-LGMDPLHJSA-N 0 2 417.425 2.063 50 10 HECALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101495217 560796266 /nfs/dbraw/zinc/79/62/66/560796266.db2.gz ZMVHRWISIQOAGQ-CQSZACIVSA-N 0 2 401.492 2.302 50 10 HECALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101495217 560796268 /nfs/dbraw/zinc/79/62/68/560796268.db2.gz ZMVHRWISIQOAGQ-CQSZACIVSA-N 0 2 401.492 2.302 50 10 HECALN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3C)C2=O)cc([N+](=O)[O-])c1O ZINC000012363811 132359020 /nfs/dbraw/zinc/35/90/20/132359020.db2.gz RIUTVPMKUXSEDV-GHXNOFRVSA-N 0 2 413.411 2.449 50 10 HECALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)C1=O ZINC000004513393 558628103 /nfs/dbraw/zinc/62/81/03/558628103.db2.gz HIBGLMITCFZCTA-VKAVYKQESA-N 0 2 407.426 2.198 50 10 HECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)c1 ZINC000001197239 132241709 /nfs/dbraw/zinc/24/17/09/132241709.db2.gz TZCSKTPYABFPMU-OVCLIPMQSA-N 0 2 412.398 2.387 50 10 HECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3c(OC)cc(OC)cc3OC)C2=O)c1 ZINC000004807768 132288920 /nfs/dbraw/zinc/28/89/20/132288920.db2.gz JXFQRHCOIZFTAB-WJDWOHSUSA-N 0 2 412.398 2.387 50 10 HECALN CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000018044031 558830055 /nfs/dbraw/zinc/83/00/55/558830055.db2.gz DOOGRRUHBOBOSF-PTNGSMBKSA-N 0 2 405.838 2.082 50 10 HECALN COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@@]2(C)C[C@H](O)CC(C)(C)C2)C1=O ZINC000019460988 560873226 /nfs/dbraw/zinc/87/32/26/560873226.db2.gz KPUFAGKLWMCSBA-ASINANTBSA-N 0 2 415.490 2.329 50 10 HECALN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000009136873 132336398 /nfs/dbraw/zinc/33/63/98/132336398.db2.gz XVZFUTVJBBDYEJ-SDQBBNPISA-N 0 2 417.374 2.279 50 10 HECALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000005043585 559236386 /nfs/dbraw/zinc/23/63/86/559236386.db2.gz DYXLCVNSDOQINW-LCYFTJDESA-N 0 2 412.398 2.387 50 10 HECALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)c1 ZINC000004001813 557504586 /nfs/dbraw/zinc/50/45/86/557504586.db2.gz HNHWPRJLVVWHAK-UHFFFAOYSA-N 0 2 408.461 2.480 50 10 HECALN COc1cc(C=C2SC(=O)NC2=S)ccc1OC(=O)C[C@H]1SC(=O)NC1=O ZINC000015856684 558757130 /nfs/dbraw/zinc/75/71/30/558757130.db2.gz YIBFTFAUZKVPRB-KMFOOYFMSA-N 0 2 424.481 2.467 50 10 HECALN COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@]2(C)C[C@H](O)CC(C)(C)C2)C1=O ZINC000005977504 560628311 /nfs/dbraw/zinc/62/83/11/560628311.db2.gz KPUFAGKLWMCSBA-HARGMRACSA-N 0 2 415.490 2.329 50 10 HECALN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)C(=N)N21 ZINC000020205755 525099506 /nfs/dbraw/zinc/09/95/06/525099506.db2.gz BDHBMLUNGRNRCD-UYEBYYQHSA-N 0 2 419.271 2.320 50 10 HECALN COc1cc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC ZINC000017086476 558816225 /nfs/dbraw/zinc/81/62/25/558816225.db2.gz LYUJIPPJRFJOPC-BENRWUELSA-N 0 2 415.377 2.430 50 10 HECALN CC1(C)OC(=O)C(C=Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)O1 ZINC000010121083 571295282 /nfs/dbraw/zinc/29/52/82/571295282.db2.gz HIFSFGLBKQAYCU-UHFFFAOYSA-N 0 2 409.445 2.076 50 10 HECALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\NNC(=S)Nc1ccccc1 ZINC000002391132 569393790 /nfs/dbraw/zinc/39/37/90/569393790.db2.gz APYXCKAPBHVSQM-BENRWUELSA-N 0 2 415.862 2.298 50 10 HECALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000002297500 132251988 /nfs/dbraw/zinc/25/19/88/132251988.db2.gz VKOSYRUQJSLTSX-OQLLNIDSSA-N 0 2 408.366 2.258 50 10 HECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(OC)cc(OC)cc3OC)C2=O)cc1 ZINC000004815225 132289365 /nfs/dbraw/zinc/28/93/65/132289365.db2.gz PRMNWWHVGQVFBL-WJDWOHSUSA-N 0 2 412.398 2.387 50 10 HECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNc3ccc(NC(C)=O)cc3)C2=O)c1 ZINC000009309867 132338343 /nfs/dbraw/zinc/33/83/43/132338343.db2.gz MFFBXBXNUKJFBC-LFIBNONCSA-N 0 2 424.413 2.241 50 10 HECALN O=C1N[C@H](c2ccc(O)c(O)c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000002701377 557742504 /nfs/dbraw/zinc/74/25/04/557742504.db2.gz NJGREJILWMBXGP-YWPYICTPSA-N 0 2 402.350 2.263 50 10 HECALN COc1cccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)c1 ZINC000019939302 558313387 /nfs/dbraw/zinc/31/33/87/558313387.db2.gz REFQSLAAQCHPOU-GDLUXTLDSA-N 0 2 421.457 2.289 50 10 HECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)c1 ZINC000004823171 559151558 /nfs/dbraw/zinc/15/15/58/559151558.db2.gz BAVLXMQPPHBICY-GDNBJRDFSA-N 0 2 412.398 2.387 50 10 HECALN COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@@]2(C)C[C@@H](O)CC(C)(C)C2)C1=O ZINC000019460985 560873241 /nfs/dbraw/zinc/87/32/41/560873241.db2.gz KPUFAGKLWMCSBA-KZZSKKKRSA-N 0 2 415.490 2.329 50 10 HECALN COc1ccc(-c2coc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1 ZINC000020439760 568607436 /nfs/dbraw/zinc/60/74/36/568607436.db2.gz ZNCWGOLNEYQEGU-UHFFFAOYSA-N 0 2 410.470 2.284 50 10 biogenic HECALN COc1ccc(-c2coc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1 ZINC000020439760 568607437 /nfs/dbraw/zinc/60/74/37/568607437.db2.gz ZNCWGOLNEYQEGU-UHFFFAOYSA-N 0 2 410.470 2.284 50 10 biogenic HECALN Cn1c2ccc(/C=C3/C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)cc2n(C)c1=O ZINC000016265041 558781984 /nfs/dbraw/zinc/78/19/84/558781984.db2.gz OFRDTWLISOKDAY-ZSOIEALJSA-N 0 2 416.359 2.357 50 10 HECALN OC(c1cccs1)=C1[C@H](c2ccc(O)c(O)c2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000057531384 568852138 /nfs/dbraw/zinc/85/21/38/568852138.db2.gz NPWJRDXXBDLFEB-SLEUVZQESA-N 0 2 418.418 2.428 50 10 HECALN O=C1N[C@H](c2ccc(O)c(O)c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000226355305 569039884 /nfs/dbraw/zinc/03/98/84/569039884.db2.gz NJGREJILWMBXGP-JMSVASOKSA-N 0 2 402.350 2.263 50 10 HECALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000004806500 132288874 /nfs/dbraw/zinc/28/88/74/132288874.db2.gz ZYKGYMJLWTVNBJ-REZBVGGZSA-N 0 2 409.421 2.419 50 10 HECALN COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000000817223 132233619 /nfs/dbraw/zinc/23/36/19/132233619.db2.gz QQGIVLPDOUVZRN-BOPFTXTBSA-N 0 2 403.394 2.481 50 10 HECALN COc1ccc(N(CC(=O)[O-])CC(=O)N2CC[NH+](/C=C/c3ccccc3)CC2)cc1 ZINC000034926548 558787755 /nfs/dbraw/zinc/78/77/55/558787755.db2.gz GTGUKAULNGWAOB-VAWYXSNFSA-N 0 2 409.486 2.401 50 10 HECALN O=C1NC(=O)c2cc(-c3ccc(/C=C4/C(=O)NN(c5ccc(F)cc5)C4=O)o3)ccc21 ZINC000006997657 569197233 /nfs/dbraw/zinc/19/72/33/569197233.db2.gz SLMLGEVIYAMSCR-YVLHZVERSA-N 0 2 417.352 2.431 50 10 HECALN CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1 ZINC000003004046 132261291 /nfs/dbraw/zinc/26/12/91/132261291.db2.gz OWEBJHDRGJSNLC-ATVHPVEESA-N 0 2 409.398 2.451 50 10 HECALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(O)c(O)c1 ZINC000008396582 557785913 /nfs/dbraw/zinc/78/59/13/557785913.db2.gz XUUINXQJRNWFLU-GHXNOFRVSA-N 0 2 422.178 2.164 50 10 HECALN OC(c1cccs1)=C1[C@@H](c2ccc(O)c(O)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000226355866 568694920 /nfs/dbraw/zinc/69/49/20/568694920.db2.gz NPWJRDXXBDLFEB-ZOWXZIJZSA-N 0 2 418.418 2.428 50 10 HECALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)o1 ZINC000004473891 132277494 /nfs/dbraw/zinc/27/74/94/132277494.db2.gz ZLNXJYLLTKMSPC-PTNGSMBKSA-N 0 2 401.806 2.436 50 10 HECALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1 ZINC000013007939 569406760 /nfs/dbraw/zinc/40/67/60/569406760.db2.gz KAXDLQHRGUFONA-UHFFFAOYSA-N 0 2 424.909 2.360 50 10 HECALN C[C@@H](NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccc(N2CCCCC2)cc1 ZINC000072119373 558928175 /nfs/dbraw/zinc/92/81/75/558928175.db2.gz CZNHWNVNOGXVPT-QGZVFWFLSA-N 0 2 422.595 2.373 50 10 HECALN COc1ccc(N2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000003771422 568868219 /nfs/dbraw/zinc/86/82/19/568868219.db2.gz KUJMENMMMIVRAP-AQTBWJFISA-N 0 2 404.426 2.476 50 10 HECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C2=O)cc1 ZINC000004738523 132286323 /nfs/dbraw/zinc/28/63/23/132286323.db2.gz LTBAXSPEQCPEGO-LICLKQGHSA-N 0 2 402.410 2.101 50 10 HECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)c1 ZINC000100373148 559134630 /nfs/dbraw/zinc/13/46/30/559134630.db2.gz WAWZALGVVBGSPT-ZCWPUFOUSA-N 0 2 418.409 2.243 50 10 HECALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(O)cc1O ZINC000008435023 569003045 /nfs/dbraw/zinc/00/30/45/569003045.db2.gz UDSAIGJDGQVEOV-QPEQYQDCSA-N 0 2 422.178 2.164 50 10 HECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3OC)C2=O)c1 ZINC000004808939 132289135 /nfs/dbraw/zinc/28/91/35/132289135.db2.gz HWUPIMUUMALDCY-NVNXTCNLSA-N 0 2 412.398 2.387 50 10 HECALN COc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000012631545 536825369 /nfs/dbraw/zinc/82/53/69/536825369.db2.gz VCCHVYDVXQWSJI-MHWRWJLKSA-N 0 2 422.441 2.365 50 10 HECALN CCOC(=O)c1cc(NS(=O)(=O)c2cccc3nonc32)cc(C(=O)OCC)c1 ZINC000017091797 558820270 /nfs/dbraw/zinc/82/02/70/558820270.db2.gz OLTCVCVHRBTIJG-UHFFFAOYSA-N 0 2 419.415 2.377 50 10 HECALN COCCN1C(=O)CCc2cc(NS(=O)(=O)c3cccc4nsnc43)ccc21 ZINC000096399791 568749087 /nfs/dbraw/zinc/74/90/87/568749087.db2.gz PQMYIXPOZNOUJA-UHFFFAOYSA-N 0 2 418.500 2.418 50 10 HECALN COc1cc([O-])c(CN2CC[NH+](CCO)CC2)c2oc(-c3ccccc3)cc(=O)c12 ZINC000020623441 568638213 /nfs/dbraw/zinc/63/82/13/568638213.db2.gz RAOVIVFCXSOPOO-UHFFFAOYSA-N 0 2 410.470 2.284 50 10 biogenic HECALN OC(c1cccs1)=C1[C@@H](c2ccc(O)c(O)c2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000057531386 568852176 /nfs/dbraw/zinc/85/21/76/568852176.db2.gz NPWJRDXXBDLFEB-YWPYICTPSA-N 0 2 418.418 2.428 50 10 HECALN