smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1 ZINC000004587721 181127435 /nfs/dbraw/zinc/12/74/35/181127435.db2.gz LYFRMKYXVQQZAQ-CPNJWEJPSA-N 0 1 305.337 4.584 40 30 DJEBMN CC(=NNc1nc2ccccc2[nH]1)c1cccc2ccccc21 ZINC000004864176 181165203 /nfs/dbraw/zinc/16/52/03/181165203.db2.gz IFBXHQHAESOFFG-LPYMAVHISA-N 0 1 300.365 4.552 40 30 DJEBMN Cc1ccc(/N=C/c2ccc(O)c(Br)c2)cc1C ZINC000005546597 181255299 /nfs/dbraw/zinc/25/52/99/181255299.db2.gz UYKGFAUQCPPLDL-RQZCQDPDSA-N 0 1 304.187 4.522 40 30 DJEBMN CCn1c2ccccc2[nH]c1=NN=C(C)c1ccc(C)c(C)c1 ZINC000408692484 257228611 /nfs/dbraw/zinc/22/86/11/257228611.db2.gz NLFSIUDGSGVTHJ-QNGOZBTKSA-N 0 1 306.413 4.509 40 30 DJEBMN CCn1c2ccccc2nc1[N-][NH+]=C(C)c1ccc(C)c(C)c1 ZINC000408692484 257228612 /nfs/dbraw/zinc/22/86/12/257228612.db2.gz NLFSIUDGSGVTHJ-QNGOZBTKSA-N 0 1 306.413 4.509 40 30 DJEBMN CCn1c2ccccc2[nH]c1=NN=C(C)c1ccc(Cl)cc1 ZINC000408692944 257228810 /nfs/dbraw/zinc/22/88/10/257228810.db2.gz YYGWGFYUAKUAKZ-NDENLUEZSA-N 0 1 312.804 4.546 40 30 DJEBMN C(NNc1ccccc1)=C(N=Nc1ccccc1)c1ccccc1 ZINC000100214721 563547897 /nfs/dbraw/zinc/54/78/97/563547897.db2.gz PAOZABFHQVNJMH-JPVVWYJXSA-N 0 1 314.392 4.601 40 30 DJEBMN O/N=C(C(=N/c1ccccc1)\c1ccccc1)/c1ccccc1 ZINC000104110520 563562444 /nfs/dbraw/zinc/56/24/44/563562444.db2.gz MRBGKLCHXYUXAZ-WRBBJXAJSA-N 0 1 300.361 4.686 40 30 DJEBMN C=CCc1ccc(O[C@@H](C)c2nc3ccc(C)cc3[nH]2)c(OC)c1 ZINC000076555537 563815054 /nfs/dbraw/zinc/81/50/54/563815054.db2.gz OHQLJIZJEQVJCU-AWEZNQCLSA-N 0 1 322.408 4.748 40 30 DJEBMN C=CCc1ccc(O[C@H](C)c2nc3ccc(C)cc3[nH]2)c(OC)c1 ZINC000076555535 563815146 /nfs/dbraw/zinc/81/51/46/563815146.db2.gz OHQLJIZJEQVJCU-CQSZACIVSA-N 0 1 322.408 4.748 40 30 DJEBMN Cc1cccc2cc(/C=C/C(=O)c3ccccc3O)c(Cl)nc12 ZINC000005943108 181299395 /nfs/dbraw/zinc/29/93/95/181299395.db2.gz DIDJAJFPKOCEHS-MDZDMXLPSA-N 0 1 323.779 4.798 40 30 DJEBMN Cc1ccc(Cl)cc1/N=C/c1ccc(O)c(Br)c1 ZINC000409215646 257220454 /nfs/dbraw/zinc/22/04/54/257220454.db2.gz CURRQWNFMCWXCK-CAOOACKPSA-N 0 1 324.605 4.867 40 30 DJEBMN CCCOc1ccccc1C=NNc1nc2ccccc2s1 ZINC000408601815 257229013 /nfs/dbraw/zinc/22/90/13/257229013.db2.gz LJQSDZOPFISRRI-LDADJPATSA-N 0 1 311.410 4.531 40 30 DJEBMN O/N=C/c1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000011962384 333088688 /nfs/dbraw/zinc/08/86/88/333088688.db2.gz XHCHDAZESLTIEV-RGVLZGJSSA-N 0 1 311.768 4.880 40 30 DJEBMN O/N=C(C(=N\c1ccccc1)\c1ccccc1)/c1ccccc1 ZINC000104110517 563562379 /nfs/dbraw/zinc/56/23/79/563562379.db2.gz MRBGKLCHXYUXAZ-FHGBILNFSA-N 0 1 300.361 4.686 40 30 DJEBMN CCCCCOc1ccccc1C=NNc1nc2ccccc2[nH]1 ZINC000059417069 563771698 /nfs/dbraw/zinc/77/16/98/563771698.db2.gz UFMMSJGLSPSQOC-XSFVSMFZSA-N 0 1 322.412 4.578 40 30 DJEBMN C(=[NH+][N-]c1nc2ccccc2s1)c1cccc2ccccc12 ZINC000004523133 563959569 /nfs/dbraw/zinc/95/95/69/563959569.db2.gz XNHQMOOJQSXYHW-UNOMPAQXSA-N 0 1 303.390 4.896 40 30 DJEBMN C(=NNc1nc2ccccc2s1)c1cccc2ccccc12 ZINC000004523133 563959570 /nfs/dbraw/zinc/95/95/70/563959570.db2.gz XNHQMOOJQSXYHW-UNOMPAQXSA-N 0 1 303.390 4.896 40 30 DJEBMN CC(=NN=c1[nH]c2ccccc2n1C)c1cccc2ccccc21 ZINC000096997224 185395671 /nfs/dbraw/zinc/39/56/71/185395671.db2.gz NMUREQNFJGDACG-HMAPJEAMSA-N 0 1 314.392 4.563 40 30 DJEBMN Cc1cccc(/N=C/c2ccc(O)c(Br)c2)c1C ZINC000409210584 257220496 /nfs/dbraw/zinc/22/04/96/257220496.db2.gz LEITVNUVHVSCKV-RQZCQDPDSA-N 0 1 304.187 4.522 40 30 DJEBMN CCn1cc(C=NNc2nc3ccccc3s2)c2ccccc21 ZINC000409226944 257220984 /nfs/dbraw/zinc/22/09/84/257220984.db2.gz WNVSOLFUVPWLIJ-YBFXNURJSA-N 0 1 320.421 4.717 40 30 DJEBMN CCn1cc(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc21 ZINC000409226944 257220985 /nfs/dbraw/zinc/22/09/85/257220985.db2.gz WNVSOLFUVPWLIJ-YBFXNURJSA-N 0 1 320.421 4.717 40 30 DJEBMN CCn1c2ccccc2[nH]c1=NN=C(C)c1ccc(C)cc1C ZINC000408692515 257228516 /nfs/dbraw/zinc/22/85/16/257228516.db2.gz OFLILYRXWUVUHW-QNGOZBTKSA-N 0 1 306.413 4.509 40 30 DJEBMN CCn1c2ccccc2nc1[N-][NH+]=C(C)c1ccc(C)cc1C ZINC000408692515 257228517 /nfs/dbraw/zinc/22/85/17/257228517.db2.gz OFLILYRXWUVUHW-QNGOZBTKSA-N 0 1 306.413 4.509 40 30 DJEBMN C1CCC(/N=C(/NC2CCCCC2)OC2CCCCC2)CC1 ZINC000001676646 563290732 /nfs/dbraw/zinc/29/07/32/563290732.db2.gz CRJIBFDSEQEKLM-UHFFFAOYSA-N 0 1 306.494 4.947 40 30 DJEBMN CCOc1ccc(C(C)=NNc2nc3ccccc3s2)cc1 ZINC000038367095 563924680 /nfs/dbraw/zinc/92/46/80/563924680.db2.gz ZPKMAZWQENVVSG-UNOMPAQXSA-N 0 1 311.410 4.531 40 30 DJEBMN CCOc1ccc(C(C)=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000038367095 563924681 /nfs/dbraw/zinc/92/46/81/563924681.db2.gz ZPKMAZWQENVVSG-UNOMPAQXSA-N 0 1 311.410 4.531 40 30 DJEBMN O/N=C(C(=N/c1ccccc1)/c1ccccc1)\c1ccccc1 ZINC000016927759 182065263 /nfs/dbraw/zinc/06/52/63/182065263.db2.gz MRBGKLCHXYUXAZ-FLFKKZLDSA-N 0 1 300.361 4.686 40 30 DJEBMN Fc1ccccc1C=NNc1c2ccccc2nc2ccccc21 ZINC000006896495 563334692 /nfs/dbraw/zinc/33/46/92/563334692.db2.gz PFXBISYHVBHQQW-LPYMAVHISA-N 0 1 315.351 4.973 40 30 DJEBMN Cc1c(C=NNc2nc3ccccc3s2)c2ccccc2n1C ZINC000006996078 563335935 /nfs/dbraw/zinc/33/59/35/563335935.db2.gz FAEJUFCZNWRIIC-YBFXNURJSA-N 0 1 320.421 4.542 40 30 DJEBMN Cc1c(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc2n1C ZINC000006996078 563335936 /nfs/dbraw/zinc/33/59/36/563335936.db2.gz FAEJUFCZNWRIIC-YBFXNURJSA-N 0 1 320.421 4.542 40 30 DJEBMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(C(C)(C)C)cc1 ZINC000004865083 181165045 /nfs/dbraw/zinc/16/50/45/181165045.db2.gz QQHZJVYLDHXECG-LPYMAVHISA-N 0 1 306.413 4.697 40 30 DJEBMN C=CCNCc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000006855862 518953587 /nfs/dbraw/zinc/95/35/87/518953587.db2.gz NIYXVBUFAITNTJ-UHFFFAOYSA-N 0 1 322.235 4.848 40 30 DJEBMN C(NNc1ccccc1)=C(N=Nc1ccccc1)c1ccccc1 ZINC000100214727 563547951 /nfs/dbraw/zinc/54/79/51/563547951.db2.gz PAOZABFHQVNJMH-OQLSJMBCSA-N 0 1 314.392 4.601 40 30 DJEBMN Cc1ccc2nc(S[C@H]3CCCCCC/C3=N/O)[nH]c2c1 ZINC000100965062 563554820 /nfs/dbraw/zinc/55/48/20/563554820.db2.gz SHNUGYLYIPRESI-CCNLRRDASA-N 0 1 303.431 4.516 40 30 DJEBMN Oc1ccc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)cc1 ZINC000013233957 563379786 /nfs/dbraw/zinc/37/97/86/563379786.db2.gz QVWPJQCYQRFCPQ-FYJGNVAPSA-N 0 1 313.360 4.686 40 30 DJEBMN C(=[NH+][N-]c1nc2ccccc2s1)c1cccc2ccccc12 ZINC000005604981 181263002 /nfs/dbraw/zinc/26/30/02/181263002.db2.gz XNHQMOOJQSXYHW-XDHOZWIPSA-N 0 1 303.390 4.896 40 30 DJEBMN C(=NNc1nc2ccccc2s1)c1cccc2ccccc12 ZINC000005604981 181263003 /nfs/dbraw/zinc/26/30/03/181263003.db2.gz XNHQMOOJQSXYHW-XDHOZWIPSA-N 0 1 303.390 4.896 40 30 DJEBMN FC(F)(F)c1cccc(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000031939364 527685230 /nfs/dbraw/zinc/68/52/30/527685230.db2.gz JAOMJTAYZBGQHR-OCKHKDLRSA-N 0 1 321.327 4.761 40 30 DJEBMN S=c1[nH]nc(C2CCCCC2)n1N=Cc1ccc(Cl)cc1 ZINC000001308187 563281084 /nfs/dbraw/zinc/28/10/84/563281084.db2.gz HUCLVAVFELXLDO-YVLHZVERSA-N 0 1 320.849 4.524 40 30 DJEBMN Cc1ccc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)o1 ZINC000013233532 563380120 /nfs/dbraw/zinc/38/01/20/563380120.db2.gz WIALURJOLAZUAH-UDWIEESQSA-N 0 1 301.349 4.882 40 30 DJEBMN CC[C@@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(C)c1O ZINC000038179981 563422977 /nfs/dbraw/zinc/42/29/77/563422977.db2.gz UTKYKIJOXJYCMV-ZGXHQARYSA-N 0 1 312.369 4.873 40 30 DJEBMN CCCCCCCCCCC(=O)C(=O)c1ccc(O)c(C)c1O ZINC000001563301 568412157 /nfs/dbraw/zinc/41/21/57/568412157.db2.gz CBQCOUNFNFEPAB-UHFFFAOYSA-N 0 1 320.429 4.689 40 30 DJEBMN CCOc1ccccc1CN=Nc1cc(C)c2cccc(C)c2n1 ZINC000005006915 181189868 /nfs/dbraw/zinc/18/98/68/181189868.db2.gz JZKOKMBLWNIVDV-FYJGNVAPSA-N 0 1 319.408 4.696 40 30 DJEBMN COc1ccc(C=NNc2cc(C)nc3c(C)cc(C)cc23)cc1 ZINC000005006985 181189885 /nfs/dbraw/zinc/18/98/85/181189885.db2.gz GTBHENVBJUHVGK-CIAFOILYSA-N 0 1 319.408 4.615 40 30 DJEBMN C=CCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000006855846 518952971 /nfs/dbraw/zinc/95/29/71/518952971.db2.gz AYTXVBDWKQKRJZ-UHFFFAOYSA-N 0 1 322.235 4.848 40 30 DJEBMN FC(F)(F)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 ZINC000002540467 563308607 /nfs/dbraw/zinc/30/86/07/563308607.db2.gz MEEVIQWEFKEULO-UHFFFAOYSA-N 0 1 322.130 4.619 40 30 DJEBMN C(=NNc1nc2ccccc2s1)c1ccc2ccccc2c1 ZINC000035771552 563352048 /nfs/dbraw/zinc/35/20/48/563352048.db2.gz FNWXQICIXXDSNF-UNOMPAQXSA-N 0 1 303.390 4.896 40 30 DJEBMN C(NNc1ccccc1)=C(N=Nc1ccccc1)c1ccccc1 ZINC000100214724 563547961 /nfs/dbraw/zinc/54/79/61/563547961.db2.gz PAOZABFHQVNJMH-VCIOACDOSA-N 0 1 314.392 4.601 40 30 DJEBMN O/N=C(C(=N\c1ccccc1)/c1ccccc1)\c1ccccc1 ZINC000018155511 182095026 /nfs/dbraw/zinc/09/50/26/182095026.db2.gz MRBGKLCHXYUXAZ-OLAQIDGISA-N 0 1 300.361 4.686 40 30 DJEBMN CC(=NN=c1[nH]c2ccccc2n1C)c1ccc(C(C)(C)C)cc1 ZINC000408665636 257228531 /nfs/dbraw/zinc/22/85/31/257228531.db2.gz UNDSMVWIDZIWTQ-HMAPJEAMSA-N 0 1 320.440 4.707 40 30 DJEBMN CC(=[NH+][N-]c1nc2ccccc2n1C)c1ccc(C(C)(C)C)cc1 ZINC000408665636 257228532 /nfs/dbraw/zinc/22/85/32/257228532.db2.gz UNDSMVWIDZIWTQ-HMAPJEAMSA-N 0 1 320.440 4.707 40 30 DJEBMN Cc1c(Cl)cccc1/N=C/c1ccc(O)c(Br)c1 ZINC000008277849 563609660 /nfs/dbraw/zinc/60/96/60/563609660.db2.gz NYLIPNWTKNPISH-CAOOACKPSA-N 0 1 324.605 4.867 40 30 DJEBMN N#Cc1ccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000004919655 181173130 /nfs/dbraw/zinc/17/31/30/181173130.db2.gz ZQRNXQZNMKLZMP-UFWORHAWSA-N 0 1 324.598 4.964 40 30 DJEBMN Cc1ccc(/N=C/c2ccc(O)c(Br)c2)cc1Cl ZINC000409207823 257220482 /nfs/dbraw/zinc/22/04/82/257220482.db2.gz ASTIUFSFYXJHKC-CAOOACKPSA-N 0 1 324.605 4.867 40 30 DJEBMN Cc1ccc(C)c(/N=C/c2ccc(O)c(Br)c2)c1 ZINC000005541930 563921060 /nfs/dbraw/zinc/92/10/60/563921060.db2.gz JVDWNQBKCARHDR-RQZCQDPDSA-N 0 1 304.187 4.522 40 30 DJEBMN S=c1[nH]nc(C2CCCCC2)n1N=Cc1ccccc1Cl ZINC000001306191 563281156 /nfs/dbraw/zinc/28/11/56/563281156.db2.gz QGMZQDSFJWFOAK-YVLHZVERSA-N 0 1 320.849 4.524 40 30 DJEBMN CC(C)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000013111806 563378267 /nfs/dbraw/zinc/37/82/67/563378267.db2.gz BHSPDYJZXWFFIB-UNOMPAQXSA-N 0 1 322.437 4.613 40 30 DJEBMN Oc1ccccc1C=Nc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000013233960 563380378 /nfs/dbraw/zinc/38/03/78/563380378.db2.gz ASLCKWRMGMPQIX-FYJGNVAPSA-N 0 1 313.360 4.686 40 30 DJEBMN Cc1ccc2nc(NN=Cc3ccc(Cl)cc3)sc2c1 ZINC000226096182 563604277 /nfs/dbraw/zinc/60/42/77/563604277.db2.gz HCPBZHPMLYOVQN-RQZCQDPDSA-N 0 1 301.802 4.704 40 30 DJEBMN Cc1ccc2nc([N-][NH+]=Cc3ccc(Cl)cc3)sc2c1 ZINC000226096182 563604282 /nfs/dbraw/zinc/60/42/82/563604282.db2.gz HCPBZHPMLYOVQN-RQZCQDPDSA-N 0 1 301.802 4.704 40 30 DJEBMN CC(C)Oc1ccccc1C=NNc1nc2ccccc2s1 ZINC000057407530 563923293 /nfs/dbraw/zinc/92/32/93/563923293.db2.gz SVTHDTSPFDXLMO-WOJGMQOQSA-N 0 1 311.410 4.530 40 30 DJEBMN Oc1ccc2ccccc2c1C=NN=c1ccc2ccccc2[nH]1 ZINC000005010916 563960024 /nfs/dbraw/zinc/96/00/24/563960024.db2.gz TWWDFHURQFXRJN-BKUYFWCQSA-N 0 1 313.360 4.540 40 30 DJEBMN CCOc1ccccc1C=NNc1cc(C)nc2ccc(C)cc21 ZINC000005006958 181190147 /nfs/dbraw/zinc/19/01/47/181190147.db2.gz KEZHGZQPCVWTLX-FYJGNVAPSA-N 0 1 319.408 4.696 40 30 DJEBMN Cc1oc2ccccc2c1C=NNc1nc2ccccc2s1 ZINC000005257513 181222980 /nfs/dbraw/zinc/22/29/80/181222980.db2.gz NMXBHUNNOUTGFG-VCHYOVAHSA-N 0 1 307.378 4.797 40 30 DJEBMN CCn1c2ccccc2nc1N=NCc1cccc2ccccc21 ZINC000408692010 257228761 /nfs/dbraw/zinc/22/87/61/257228761.db2.gz BEZMQERRUALGKK-KGENOOAVSA-N 0 1 314.392 4.655 40 30 DJEBMN Oc1cc2ccccc2cc1C=NNc1nc2ccccc2s1 ZINC000020534092 526338566 /nfs/dbraw/zinc/33/85/66/526338566.db2.gz PTOCIYZWAIGVKU-YBFXNURJSA-N 0 1 319.389 4.601 40 30 DJEBMN CCOc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000000493552 563263453 /nfs/dbraw/zinc/26/34/53/563263453.db2.gz OUBRHKGTZGQDAX-GIJQJNRQSA-N 0 1 310.180 4.848 40 30 DJEBMN Cc1cccc(C=NNc2c(Cl)cc(Cl)cc2Cl)n1 ZINC000096372346 563536576 /nfs/dbraw/zinc/53/65/76/563536576.db2.gz XASHWWOTRAXSPQ-IDUWFGFVSA-N 0 1 314.603 4.796 40 30 DJEBMN CC(=NNc1nc2ccccc2s1)c1ccc(Cl)cc1 ZINC000004474902 181112253 /nfs/dbraw/zinc/11/22/53/181112253.db2.gz BIDZCDUCZHIKMO-VCHYOVAHSA-N 0 1 301.802 4.786 40 30 DJEBMN CC(=NNc1c(Cl)cc(Cl)cc1Cl)c1cccnc1 ZINC000004482188 181112964 /nfs/dbraw/zinc/11/29/64/181112964.db2.gz HINDIMWKWFFVDU-QGMBQPNBSA-N 0 1 314.603 4.878 40 30 DJEBMN CCn1c2ccccc2[nH]c1=NN=C(C)c1cc(C)ccc1C ZINC000408692954 257228378 /nfs/dbraw/zinc/22/83/78/257228378.db2.gz ZGJYULJXVWYICQ-QNGOZBTKSA-N 0 1 306.413 4.509 40 30 DJEBMN CCn1c2ccccc2nc1[N-][NH+]=C(C)c1cc(C)ccc1C ZINC000408692954 257228379 /nfs/dbraw/zinc/22/83/79/257228379.db2.gz ZGJYULJXVWYICQ-QNGOZBTKSA-N 0 1 306.413 4.509 40 30 DJEBMN CCn1c2ccccc2[nH]c1=NN=C(c1ccccc1)C(C)C ZINC000408692660 257228494 /nfs/dbraw/zinc/22/84/94/257228494.db2.gz RUADFFFQLDKBQN-UZYVYHOESA-N 0 1 306.413 4.528 40 30 DJEBMN CCCCOc1ccc(CN=Nc2ccc(F)cc2F)cc1 ZINC000004920195 520855359 /nfs/dbraw/zinc/85/53/59/520855359.db2.gz QTXFTPBJWHGBDU-UDWIEESQSA-N 0 1 304.340 4.590 40 30 DJEBMN O=[N+]([O-])c1ccc(/C=N/CC23CC4C[C@H](C2)CC[C@@H](C4)C3)cc1 ZINC000013647401 563468361 /nfs/dbraw/zinc/46/83/61/563468361.db2.gz IFUVBISNUDEFNV-GHWNFMSXSA-N 0 1 312.413 4.620 40 30 DJEBMN Cc1[nH]c2ccccc2c1C=NNc1nc2ccccc2s1 ZINC000016249733 182038873 /nfs/dbraw/zinc/03/88/73/182038873.db2.gz FSWWSQVVZRQJGZ-ZDLGFXPLSA-N 0 1 306.394 4.532 40 30 DJEBMN Cc1[nH]c2ccccc2c1C=[NH+][N-]c1nc2ccccc2s1 ZINC000016249733 182038875 /nfs/dbraw/zinc/03/88/75/182038875.db2.gz FSWWSQVVZRQJGZ-ZDLGFXPLSA-N 0 1 306.394 4.532 40 30 DJEBMN C=CCOc1ccc(C(C)=NNc2nc3ccccc3s2)cc1 ZINC000408737472 257227269 /nfs/dbraw/zinc/22/72/69/257227269.db2.gz RGTBYODGWVUICY-DEDYPNTBSA-N 0 1 323.421 4.697 40 30 DJEBMN C=CCOc1ccc(C(C)=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000408737472 257227271 /nfs/dbraw/zinc/22/72/71/257227271.db2.gz RGTBYODGWVUICY-DEDYPNTBSA-N 0 1 323.421 4.697 40 30 DJEBMN C(NNc1ccccc1)=C(N=Nc1ccccc1)c1ccccc1 ZINC000016956053 518376153 /nfs/dbraw/zinc/37/61/53/518376153.db2.gz PAOZABFHQVNJMH-ZVTWKFDFSA-N 0 1 314.392 4.601 40 30 DJEBMN Cc1ccc2nc(S[C@@H]3CCCCCC/C3=N/O)[nH]c2c1 ZINC000100965060 563554835 /nfs/dbraw/zinc/55/48/35/563554835.db2.gz SHNUGYLYIPRESI-JPVKTXQWSA-N 0 1 303.431 4.516 40 30 DJEBMN S=c1[nH]nc(C2CCCCC2)n1N=Cc1cccc(Cl)c1 ZINC000000550757 563609705 /nfs/dbraw/zinc/60/97/05/563609705.db2.gz ZWYLPQIGXRPQIG-YVLHZVERSA-N 0 1 320.849 4.524 40 30 DJEBMN CC[C@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(C)c1O ZINC000038179982 563924633 /nfs/dbraw/zinc/92/46/33/563924633.db2.gz UTKYKIJOXJYCMV-MKFNJMOCSA-N 0 1 312.369 4.873 40 30 DJEBMN