smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cccc([C@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@@H]32)c1 ZINC000005569118 181258500 /nfs/dbraw/zinc/25/85/00/181258500.db2.gz QBIJBQIPPFSWBH-RLFYNMQTSA-N 0 0 310.328 4.560 10 10 DJCERN COc1cccc(NN=C2C=C(Br)C=C(C)C2=O)c1 ZINC000006477352 181343208 /nfs/dbraw/zinc/34/32/08/181343208.db2.gz RSUIAUWUXQHPTN-WUKNDPDISA-N 0 0 321.174 4.887 10 10 DJCERN Cc1cc(C)c2c(c1)N[C@@H](c1ccc(O)cc1O)[C@@H]1CC=C[C@H]21 ZINC000013639749 181871797 /nfs/dbraw/zinc/87/17/97/181871797.db2.gz XCNRXOQCYJILAX-BXTJHSDWSA-N 0 0 307.393 4.541 10 10 DJCERN COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1OC)N2 ZINC000014545958 181957377 /nfs/dbraw/zinc/95/73/77/181957377.db2.gz YYHCLJFICNQSER-STXHMFSFSA-N 0 0 307.393 4.530 10 10 DJCERN COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1OC)N2 ZINC000014545956 181957422 /nfs/dbraw/zinc/95/74/22/181957422.db2.gz YYHCLJFICNQSER-QEEYODRMSA-N 0 0 307.393 4.530 10 10 DJCERN CCOc1ccccc1[C@@H]1Nc2c(OC)cccc2[C@H]2C=CC[C@@H]21 ZINC000014545489 181957475 /nfs/dbraw/zinc/95/74/75/181957475.db2.gz HXODXJDDXFYJEW-AUSJPIAWSA-N 0 0 321.420 4.920 10 10 DJCERN COc1cccc([C@@H]2Nc3c(OC)cccc3[C@H]3C=CC[C@@H]32)c1 ZINC000014550299 181958690 /nfs/dbraw/zinc/95/86/90/181958690.db2.gz QUAGVILLYHQXPX-BXWFABGCSA-N 0 0 307.393 4.530 10 10 DJCERN COc1ccc([C@@H]2Nc3c(C)cc(C)cc3[C@H]3C=CC[C@H]32)cc1O ZINC000014456975 181952719 /nfs/dbraw/zinc/95/27/19/181952719.db2.gz YTTCGSFLUFYHSJ-MRUHUIDDSA-N 0 0 321.420 4.844 10 10 DJCERN COc1ccc(OC)c2c1N[C@H](c1ccc(C)cc1)[C@H]1CC=C[C@H]21 ZINC000014458364 181952736 /nfs/dbraw/zinc/95/27/36/181952736.db2.gz UEMBRKBKMRWXAL-TWOQFEAHSA-N 0 0 321.420 4.839 10 10 DJCERN COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(C)cc1)N2 ZINC000014458399 181952834 /nfs/dbraw/zinc/95/28/34/181952834.db2.gz PZLORKXEVOXZFD-ZWOKBUDYSA-N 0 0 319.404 4.608 10 10 DJCERN COC(=O)c1cccc2c1N[C@@H](c1ccccc1C)[C@@H]1CC=C[C@H]21 ZINC000014478719 181954764 /nfs/dbraw/zinc/95/47/64/181954764.db2.gz AEBSKUNFHNGNIP-FCEWJHQRSA-N 0 0 319.404 4.608 10 10 DJCERN COc1ccc(OC)c2c1N[C@H](c1cccc(C)c1)[C@H]1CC=C[C@H]21 ZINC000014479917 181955178 /nfs/dbraw/zinc/95/51/78/181955178.db2.gz DWHRQUILGXEILM-TWOQFEAHSA-N 0 0 321.420 4.839 10 10 DJCERN Cc1cccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@@H]32)c1 ZINC000014479960 181955225 /nfs/dbraw/zinc/95/52/25/181955225.db2.gz NBGJROWQWRASBO-MPGHIAIKSA-N 0 0 306.365 4.730 10 10 DJCERN CC[C@H](Nc1cccc(F)c1)c1cc(Br)ccc1O ZINC000019920821 182164302 /nfs/dbraw/zinc/16/43/02/182164302.db2.gz DGIXYFALOYEFBP-AWEZNQCLSA-N 0 0 324.193 4.857 10 10 DJCERN CC[C@@H](Nc1cccc(F)c1)c1cc(Br)ccc1O ZINC000019920818 182164406 /nfs/dbraw/zinc/16/44/06/182164406.db2.gz DGIXYFALOYEFBP-CQSZACIVSA-N 0 0 324.193 4.857 10 10 DJCERN CC[C@H](Nc1ccccc1)c1cc(Br)ccc1O ZINC000019879442 182160145 /nfs/dbraw/zinc/16/01/45/182160145.db2.gz RIYCHLXGHMVCGU-AWEZNQCLSA-N 0 0 306.203 4.718 10 10 DJCERN Nc1ccc(Nc2ncnc3sc(-c4ccccc4)cc32)cc1 ZINC000019961017 182170847 /nfs/dbraw/zinc/17/08/47/182170847.db2.gz LNRAAKZDUNCXSS-UHFFFAOYSA-N 0 0 318.405 4.684 10 10 DJCERN Oc1ccccc1CNc1cc(Cl)c(Cl)cc1Cl ZINC000020008725 182177076 /nfs/dbraw/zinc/17/70/76/182177076.db2.gz LJVLQWUZMOCFIX-UHFFFAOYSA-N 0 0 302.588 4.965 10 10 DJCERN CC(C)c1ccc(O)c([C@@H]2CC(c3ccc(Cl)cc3)=NN2)c1 ZINC000020390347 182213702 /nfs/dbraw/zinc/21/37/02/182213702.db2.gz BCDPZSHJUCVCQX-KRWDZBQOSA-N 0 0 314.816 4.608 10 10 DJCERN Cc1ccc([C@H](C)Nc2ccc(F)cc2Br)c(O)c1 ZINC000020430282 182216424 /nfs/dbraw/zinc/21/64/24/182216424.db2.gz PIHFKVJHKBKTDQ-JTQLQIEISA-N 0 0 324.193 4.775 10 10 DJCERN Cc1ccc([C@@H](C)Nc2cc(Br)ccc2C)c(O)c1 ZINC000037091005 182867191 /nfs/dbraw/zinc/86/71/91/182867191.db2.gz XIUJISFEVDXODX-GFCCVEGCSA-N 0 0 320.230 4.945 10 10 DJCERN CC[C@H](Nc1cc(C)c(Cl)cc1OC)c1ccccc1O ZINC000019231877 190644547 /nfs/dbraw/zinc/64/45/47/190644547.db2.gz 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ZINC000014457046 181952874 /nfs/dbraw/zinc/95/28/74/181952874.db2.gz ASXZTKDCKAIUHB-GCKMJXCFSA-N 0 0 321.420 4.844 10 10 DJCERN Cc1ccccc1[C@H]1Nc2c(cccc2[N+](=O)[O-])[C@H]2C=CC[C@H]21 ZINC000014478658 181954757 /nfs/dbraw/zinc/95/47/57/181954757.db2.gz FZKILSHPLNHEJO-HDMKZQKVSA-N 0 0 306.365 4.730 10 10 DJCERN CCOc1ccc([C@@H]2Nc3c(OC)cccc3[C@H]3C=CC[C@H]32)cc1 ZINC000014480681 181955413 /nfs/dbraw/zinc/95/54/13/181955413.db2.gz DRDDHDLYFNCQHS-QKLQHJQFSA-N 0 0 321.420 4.920 10 10 DJCERN CC[C@@H](Nc1ccccc1)c1cc(Br)ccc1O ZINC000019879441 182160140 /nfs/dbraw/zinc/16/01/40/182160140.db2.gz RIYCHLXGHMVCGU-CQSZACIVSA-N 0 0 306.203 4.718 10 10 DJCERN Cc1coc(-c2ccc(C)c(N[C@@H](C)c3ccccc3O)c2)n1 ZINC000183704190 337193048 /nfs/dbraw/zinc/19/30/48/337193048.db2.gz MAYHXPOVLMXYNB-AWEZNQCLSA-N 0 0 308.381 4.837 10 10 DJCERN Cc1ccc(NC2=NC(=O)C(=CCCc3ccccc3)S2)cc1 ZINC000090378533 185293384 /nfs/dbraw/zinc/29/33/84/185293384.db2.gz AUXLXKWJOHWSQF-RQZCQDPDSA-N 0 0 322.433 4.553 10 10 DJCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2 ZINC000004117456 181075262 /nfs/dbraw/zinc/07/52/62/181075262.db2.gz AVWYSRYYFKXWEG-BXTJHSDWSA-N 0 0 307.368 4.855 10 10 DJCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2 ZINC000004663099 181133244 /nfs/dbraw/zinc/13/32/44/181133244.db2.gz UWPLCLHUUVTLHP-ZWOKBUDYSA-N 0 0 307.368 4.855 10 10 DJCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2 ZINC000004663103 181133624 /nfs/dbraw/zinc/13/36/24/181133624.db2.gz UWPLCLHUUVTLHP-QKLQHJQFSA-N 0 0 307.368 4.855 10 10 DJCERN O=[N+]([O-])c1ccc([C@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000005016240 181190833 /nfs/dbraw/zinc/19/08/33/181190833.db2.gz SRAGURHNAIESFY-RLFYNMQTSA-N 0 0 310.328 4.560 10 10 DJCERN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1sccc1C)N2 ZINC000013645298 181872580 /nfs/dbraw/zinc/87/25/80/181872580.db2.gz ONCPZJRNRUCRDY-HDMKZQKVSA-N 0 0 324.449 4.841 10 10 DJCERN Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccs1)[C@@H]1CC=C[C@H]21 ZINC000014548520 181958010 /nfs/dbraw/zinc/95/80/10/181958010.db2.gz FESWIQKIOQTKBQ-AHIWAGSCSA-N 0 0 312.394 4.791 10 10 DJCERN CCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(OC)c1)N2 ZINC000014550116 181958563 /nfs/dbraw/zinc/95/85/63/181958563.db2.gz FBQQSKMQAIDUSE-LQWHRVPQSA-N 0 0 321.420 4.920 10 10 DJCERN Oc1ccccc1CNc1c(Cl)cc(Cl)cc1Cl ZINC000020505187 182224937 /nfs/dbraw/zinc/22/49/37/182224937.db2.gz URULOZSJTQGDML-UHFFFAOYSA-N 0 0 302.588 4.965 10 10 DJCERN O=C1NC(=S)C(=Cc2ccc(-c3ccccc3Cl)o2)S1 ZINC000001788239 563295973 /nfs/dbraw/zinc/29/59/73/563295973.db2.gz AYJLYTFBLOMZSM-KPKJPENVSA-N 0 0 321.810 4.725 10 10 DJCERN Cc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21 ZINC000000034209 180673078 /nfs/dbraw/zinc/67/30/78/180673078.db2.gz JXKKNDYTETZPSK-SUMDDJOVSA-N 0 0 306.365 4.730 10 10 DJCERN Cc1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000004140389 181078058 /nfs/dbraw/zinc/07/80/58/181078058.db2.gz HDJNBDWJAVPQOD-TXPKVOOTSA-N 0 0 306.365 4.730 10 10 DJCERN O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@@H]32)c1 ZINC000005569129 181258577 /nfs/dbraw/zinc/25/85/77/181258577.db2.gz QBIJBQIPPFSWBH-MPGHIAIKSA-N 0 0 310.328 4.560 10 10 DJCERN COc1ccc([N+](=O)[O-])cc1NN=C1C=CC(=O)c2ccccc21 ZINC000005670708 181270117 /nfs/dbraw/zinc/27/01/17/181270117.db2.gz UVDCTBTUTLZHSQ-VHEBQXMUSA-N 0 0 323.308 4.878 10 10 DJCERN COc1cccc(NN=C2C=C(Br)C=CC2=O)c1 ZINC000005671068 181270149 /nfs/dbraw/zinc/27/01/49/181270149.db2.gz HQRWWARNOKYCSF-FOCLMDBBSA-N 0 0 307.147 4.579 10 10 DJCERN COc1cccc([C@@H]2Nc3ccc(C(C)=O)cc3[C@H]3C=CC[C@@H]32)c1 ZINC000006416959 181339925 /nfs/dbraw/zinc/33/99/25/181339925.db2.gz BGZUQBBGERBCFZ-WFXMLNOXSA-N 0 0 319.404 4.724 10 10 DJCERN CCOc1cccc2c1N[C@H](c1ccc(OC)cc1)[C@H]1CC=C[C@H]21 ZINC000013635408 181870890 /nfs/dbraw/zinc/87/08/90/181870890.db2.gz LZEKAQODMOUDCW-ABSDTBQOSA-N 0 0 321.420 4.920 10 10 DJCERN COc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(N(C)C)cc1)N2 ZINC000013643503 181872482 /nfs/dbraw/zinc/87/24/82/181872482.db2.gz VYKBJJXYVIKTSC-WAOWUJCRSA-N 0 0 320.436 4.588 10 10 DJCERN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccs1)N2 ZINC000014548375 181957849 /nfs/dbraw/zinc/95/78/49/181957849.db2.gz NRKWEGIMWCTUHV-PMUMKWKESA-N 0 0 310.422 4.533 10 10 DJCERN Cc1c2c(ccc1[N+](=O)[O-])[C@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000014549610 181958378 /nfs/dbraw/zinc/95/83/78/181958378.db2.gz KUUYXYJACSHMBU-YZVOILCLSA-N 0 0 324.355 4.869 10 10 DJCERN COc1ccc([C@@H]2Nc3c(C)cc(C)cc3[C@H]3C=CC[C@@H]32)cc1O ZINC000014456973 181952830 /nfs/dbraw/zinc/95/28/30/181952830.db2.gz YTTCGSFLUFYHSJ-QYWGDWMGSA-N 0 0 321.420 4.844 10 10 DJCERN CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1O)N2 ZINC000014473741 181954218 /nfs/dbraw/zinc/95/42/18/181954218.db2.gz CKFCDSYZLWJBRH-BXTJHSDWSA-N 0 0 307.393 4.617 10 10 DJCERN Cc1ccccc1[C@H]1Nc2c(F)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@H]21 ZINC000014478636 181954590 /nfs/dbraw/zinc/95/45/90/181954590.db2.gz JNQQRFHLYMEUBR-PMUMKWKESA-N 0 0 324.355 4.869 10 10 DJCERN COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1C)N2 ZINC000014478657 181954845 /nfs/dbraw/zinc/95/48/45/181954845.db2.gz FBPDSKKDQRALKL-ZWOKBUDYSA-N 0 0 319.404 4.608 10 10 DJCERN O=C1N=C(c2ccccc2)S/C1=C/c1c(F)cccc1Cl ZINC000033314073 563520064 /nfs/dbraw/zinc/52/00/64/563520064.db2.gz IKJQJPQMMVSGNP-NTEUORMPSA-N 0 0 317.772 4.540 10 10 DJCERN Cc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21 ZINC000004004612 181061493 /nfs/dbraw/zinc/06/14/93/181061493.db2.gz JXKKNDYTETZPSK-AYBZRNKSSA-N 0 0 306.365 4.730 10 10 DJCERN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1sccc1C)N2 ZINC000013645295 181872755 /nfs/dbraw/zinc/87/27/55/181872755.db2.gz ONCPZJRNRUCRDY-DAYGRLMNSA-N 0 0 324.449 4.841 10 10 DJCERN CCOc1ccccc1[C@@H]1Nc2ccc(OC)cc2[C@H]2C=CC[C@@H]21 ZINC000014545317 181957228 /nfs/dbraw/zinc/95/72/28/181957228.db2.gz JYNKDIAUQYHDFD-CKJXQJPGSA-N 0 0 321.420 4.920 10 10 DJCERN CC(=O)N(C)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccs1)N2 ZINC000014548444 181957792 /nfs/dbraw/zinc/95/77/92/181957792.db2.gz CHUXIWGDSJKZDX-SPYBWZPUSA-N 0 0 324.449 4.557 10 10 DJCERN COc1cc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)ccc1O ZINC000014459016 181953242 /nfs/dbraw/zinc/95/32/42/181953242.db2.gz SOPWFNQLVLMLJD-SIFCLUCFSA-N 0 0 307.393 4.536 10 10 DJCERN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1C)N2 ZINC000014478455 181954694 /nfs/dbraw/zinc/95/46/94/181954694.db2.gz JGROAOSHQLWIIF-BBTUJRGHSA-N 0 0 318.420 4.780 10 10 DJCERN CC[C@@H](Nc1ccc(F)cc1)c1cc(Br)ccc1O ZINC000019942283 182168862 /nfs/dbraw/zinc/16/88/62/182168862.db2.gz CZDYLCAFPPGFLY-CQSZACIVSA-N 0 0 324.193 4.857 10 10 DJCERN Fc1cc(N2CCCC2)ccc1OC12CC3CC(CC(C3)C1)C2 ZINC000039239934 183015865 /nfs/dbraw/zinc/01/58/65/183015865.db2.gz JYTUPRBXCNLVSV-UHFFFAOYSA-N 0 0 315.432 4.774 10 10 DJCERN CCCC[C@H]1SC(=S)N(c2cccc3ccccc32)C1=O ZINC000003615874 181041407 /nfs/dbraw/zinc/04/14/07/181041407.db2.gz XLVKPLNMULVMOQ-OAHLLOKOSA-N 0 0 315.463 4.763 10 10 DJCERN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2 ZINC000004008051 181062166 /nfs/dbraw/zinc/06/21/66/181062166.db2.gz PMLWRTWTCNTXAQ-ZWOKBUDYSA-N 0 0 322.383 4.611 10 10 DJCERN COc1ccc(OC)c(NN=C2C=C(C(C)C)C=CC2=O)c1 ZINC000006307244 181328030 /nfs/dbraw/zinc/32/80/30/181328030.db2.gz RIBCBDUJSZUVNX-VHEBQXMUSA-N 0 0 300.358 4.948 10 10 DJCERN Cc1ccc([C@H]2Nc3c(F)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1 ZINC000014458384 181952606 /nfs/dbraw/zinc/95/26/06/181952606.db2.gz RDIVMYPQHZYEHD-SUNYJGFJSA-N 0 0 324.355 4.869 10 10 DJCERN COc1ccccc1[C@@H]1Nc2c(O)ccc(C)c2[C@H]2C=CC[C@@H]21 ZINC000014546009 181957269 /nfs/dbraw/zinc/95/72/69/181957269.db2.gz ZMSGIRJEPYUAGD-CKFHNAJUSA-N 0 0 307.393 4.536 10 10 DJCERN Cc1ccccc1[C@H]1Nc2c(F)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21 ZINC000014478638 181954949 /nfs/dbraw/zinc/95/49/49/181954949.db2.gz JNQQRFHLYMEUBR-SUNYJGFJSA-N 0 0 324.355 4.869 10 10 DJCERN COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(C)c1)N2 ZINC000014479954 181955410 /nfs/dbraw/zinc/95/54/10/181955410.db2.gz QTISREMJMLHDDT-QKLQHJQFSA-N 0 0 319.404 4.608 10 10 DJCERN Cc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21 ZINC000019886989 182160760 /nfs/dbraw/zinc/16/07/60/182160760.db2.gz AJVDWWMPCODLFE-ZRGWGRIASA-N 0 0 324.355 4.869 10 10 DJCERN Cc1ccc([C@@H](C)Nc2ccccc2Br)c(O)c1 ZINC000020090229 182186271 /nfs/dbraw/zinc/18/62/71/182186271.db2.gz SGNPNGNDFKMJSC-LLVKDONJSA-N 0 0 306.203 4.636 10 10 DJCERN C[C@@H](Oc1ccc(N)cc1)C(=O)c1ccc(-c2ccccc2)cc1 ZINC000040353780 183056106 /nfs/dbraw/zinc/05/61/06/183056106.db2.gz XLTBGPFIVHOSPW-OAHLLOKOSA-N 0 0 317.388 4.586 10 10 DJCERN CCCC[C@@H]1SC(=S)N(c2cccc3ccccc32)C1=O ZINC000003615871 181041624 /nfs/dbraw/zinc/04/16/24/181041624.db2.gz XLVKPLNMULVMOQ-HNNXBMFYSA-N 0 0 315.463 4.763 10 10 DJCERN CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O ZINC000003992526 181060803 /nfs/dbraw/zinc/06/08/03/181060803.db2.gz GDLRDIDXYBIPFY-YWZLYKJASA-N 0 0 316.441 4.892 10 10 biogenic DJCERN Cc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21 ZINC000004983856 181184243 /nfs/dbraw/zinc/18/42/43/181184243.db2.gz CCZQAYPERYRQFR-BXWFABGCSA-N 0 0 324.355 4.869 10 10 DJCERN CCC1=CC(=NNc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)C=C1 ZINC000005877364 181292584 /nfs/dbraw/zinc/29/25/84/181292584.db2.gz MKYAAHGAOQDYBG-WUKNDPDISA-N 0 0 305.721 4.932 10 10 DJCERN COc1ccc([C@@H]2Nc3ccc(OC)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000013634831 181870733 /nfs/dbraw/zinc/87/07/33/181870733.db2.gz CKFPNYPKLQHAIC-QKLQHJQFSA-N 0 0 307.393 4.530 10 10 DJCERN CN(C)c1ccc([C@@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000013643445 181873174 /nfs/dbraw/zinc/87/31/74/181873174.db2.gz IMQBNDWNIGJSPQ-ZWOKBUDYSA-N 0 0 308.400 4.718 10 10 DJCERN Cc1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)s1 ZINC000014456450 181951951 /nfs/dbraw/zinc/95/19/51/181951951.db2.gz GVNQQQIALSXWBC-DCGLDWPTSA-N 0 0 312.394 4.791 10 10 DJCERN Cc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@H]32)s1 ZINC000014456467 181952025 /nfs/dbraw/zinc/95/20/25/181952025.db2.gz XUYSYKKKUOUNNC-CJBNDPTMSA-N 0 0 312.394 4.791 10 10 DJCERN CCOc1ccc([C@H]2Nc3ccc(OC)cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000014480514 181955617 /nfs/dbraw/zinc/95/56/17/181955617.db2.gz VUPHGRXDVZEPEX-BBTUJRGHSA-N 0 0 321.420 4.920 10 10 DJCERN Cc1cccc([C@H]2Nc3c(F)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@H]32)c1 ZINC000014479935 181955625 /nfs/dbraw/zinc/95/56/25/181955625.db2.gz OLPWLVWKFCTBAV-PMUMKWKESA-N 0 0 324.355 4.869 10 10 DJCERN CCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1OC)N2 ZINC000014545922 181957288 /nfs/dbraw/zinc/95/72/88/181957288.db2.gz VWSYYDKRRGFZQY-WHSLLNHNSA-N 0 0 321.420 4.920 10 10 DJCERN CCOc1ccccc1[C@@H]1Nc2ccc(O)cc2[C@H]2C=CC[C@H]21 ZINC000014545230 181957548 /nfs/dbraw/zinc/95/75/48/181957548.db2.gz LILUTUMEPZLPEJ-BXTJHSDWSA-N 0 0 307.393 4.617 10 10 DJCERN COc1cccc([C@H]2Nc3ccc(OC)cc3[C@H]3C=CC[C@@H]32)c1 ZINC000014550150 181958639 /nfs/dbraw/zinc/95/86/39/181958639.db2.gz LKZZVTMLHUGNDW-ABSDTBQOSA-N 0 0 307.393 4.530 10 10 DJCERN COC(=O)c1cccc2c1N[C@H](c1ccc(C)cc1)[C@@H]1CC=C[C@H]21 ZINC000014458450 181952752 /nfs/dbraw/zinc/95/27/52/181952752.db2.gz BDPZKEQBGVHMEA-FRQCXROJSA-N 0 0 319.404 4.608 10 10 DJCERN COc1ccc([C@@H]2Nc3c(C)ccc(C)c3[C@@H]3C=CC[C@H]32)cc1O ZINC000014457050 181952899 /nfs/dbraw/zinc/95/28/99/181952899.db2.gz UPOZFSKUAKHOJL-ZOCZFRKYSA-N 0 0 321.420 4.844 10 10 DJCERN Cc1ccc([N+](=O)[O-])cc1C1Nc2cccc3cccc(c32)N1 ZINC000016312684 182039678 /nfs/dbraw/zinc/03/96/78/182039678.db2.gz RLPFTZMFWSEARU-UHFFFAOYSA-N 0 0 305.337 4.593 10 10 DJCERN CC[C@@H](Nc1ccc(Br)cc1F)c1ccccc1O ZINC000019908035 182163333 /nfs/dbraw/zinc/16/33/33/182163333.db2.gz HBIWWXMWJCXKQK-CYBMUJFWSA-N 0 0 324.193 4.857 10 10 DJCERN Cc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21 ZINC000019886990 182161024 /nfs/dbraw/zinc/16/10/24/182161024.db2.gz AJVDWWMPCODLFE-SPYBWZPUSA-N 0 0 324.355 4.869 10 10 DJCERN COC(=O)c1cccc2c1N[C@H](c1ccc(C)cc1)[C@H]1CC=C[C@@H]21 ZINC000019888526 182161142 /nfs/dbraw/zinc/16/11/42/182161142.db2.gz BDPZKEQBGVHMEA-JTDSTZFVSA-N 0 0 319.404 4.608 10 10 DJCERN CC(C)c1ccc(O)c([C@H]2CC(c3ccc(Cl)cc3)=NN2)c1 ZINC000020390352 182213435 /nfs/dbraw/zinc/21/34/35/182213435.db2.gz BCDPZSHJUCVCQX-QGZVFWFLSA-N 0 0 314.816 4.608 10 10 DJCERN COc1cc(N)c(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1C ZINC000100048532 193793865 /nfs/dbraw/zinc/79/38/65/193793865.db2.gz BUHDOMOJOMCPRZ-ISLYRVAYSA-N 0 0 320.736 4.563 10 10 DJCERN CC1=NN(c2ccccc2)C(=S)C1=CNc1ccc(C)c(C)c1 ZINC000004719843 181141818 /nfs/dbraw/zinc/14/18/18/181141818.db2.gz ZIHOTNVWHPPKSR-LDADJPATSA-N 0 0 321.449 4.823 10 10 DJCERN Cc1c(C)c(C)c2c(c1C)C(=O)c1c(C)c(C)c(C)c(C)c1C2=O ZINC000005378130 181236516 /nfs/dbraw/zinc/23/65/16/181236516.db2.gz XHXSXTIIDBZEKB-UHFFFAOYSA-N 0 0 320.432 4.929 10 10 DJCERN COc1ccc([C@@H]2Nc3ccc(C(C)=O)cc3[C@@H]3C=CC[C@H]32)cc1 ZINC000006159124 181316627 /nfs/dbraw/zinc/31/66/27/181316627.db2.gz GLJAPTASGZBADL-OPYAIIAOSA-N 0 0 319.404 4.724 10 10 DJCERN FC(F)(F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccncc1)N2 ZINC000013153345 181834163 /nfs/dbraw/zinc/83/41/63/181834163.db2.gz FSQBWEBXNBGAOY-JJRVBVJISA-N 0 0 316.326 4.927 10 10 DJCERN COc1ccccc1[C@H]1Nc2c(OC)cccc2[C@H]2C=CC[C@H]21 ZINC000014546103 181957210 /nfs/dbraw/zinc/95/72/10/181957210.db2.gz KNXCKEIACWNXNK-KSMMKXTCSA-N 0 0 307.393 4.530 10 10 DJCERN COc1ccccc1[C@@H]1Nc2c(OC)cccc2[C@H]2C=CC[C@H]21 ZINC000014546104 181957353 /nfs/dbraw/zinc/95/73/53/181957353.db2.gz KNXCKEIACWNXNK-IQUTYRLHSA-N 0 0 307.393 4.530 10 10 DJCERN CC(C)Oc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccnc1)N2 ZINC000014547513 181957832 /nfs/dbraw/zinc/95/78/32/181957832.db2.gz VNZYEVQJEXXDNE-QKLQHJQFSA-N 0 0 306.409 4.695 10 10 DJCERN CCOc1cccc2c1N[C@@H](c1cccc(OC)c1)[C@@H]1CC=C[C@H]21 ZINC000014550303 181958693 /nfs/dbraw/zinc/95/86/93/181958693.db2.gz JUQJONJUPURXQB-QKLQHJQFSA-N 0 0 321.420 4.920 10 10 DJCERN COc1cccc([C@@H]2Nc3c(C)cc(C)cc3[C@@H]3C=CC[C@H]32)c1O ZINC000014459544 181953202 /nfs/dbraw/zinc/95/32/02/181953202.db2.gz COIQPTXUDSRWOX-STXHMFSFSA-N 0 0 321.420 4.844 10 10 DJCERN COc1ccc(OC)c2c1N[C@H](c1ccccc1C)[C@H]1CC=C[C@H]21 ZINC000014478618 181954826 /nfs/dbraw/zinc/95/48/26/181954826.db2.gz NFXDPZZMRVTIAO-TWOQFEAHSA-N 0 0 321.420 4.839 10 10 DJCERN Cc1cccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@H]32)c1 ZINC000014479939 181955258 /nfs/dbraw/zinc/95/52/58/181955258.db2.gz MSFZRZWROBJJLX-FRQCXROJSA-N 0 0 306.365 4.730 10 10 DJCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CCSc2ccc(Cl)cc21 ZINC000164986755 339052761 /nfs/dbraw/zinc/05/27/61/339052761.db2.gz XYGMLSGDYSFLKK-CQSZACIVSA-N 0 0 323.820 4.511 10 10 DJCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1F)N2 ZINC000004117454 181075451 /nfs/dbraw/zinc/07/54/51/181075451.db2.gz AVWYSRYYFKXWEG-AUSJPIAWSA-N 0 0 307.368 4.855 10 10 DJCERN Cc1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@H]32)cc1 ZINC000004140387 181078190 /nfs/dbraw/zinc/07/81/90/181078190.db2.gz HDJNBDWJAVPQOD-FRQCXROJSA-N 0 0 306.365 4.730 10 10 DJCERN COC(=O)c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 ZINC000004455940 181110343 /nfs/dbraw/zinc/11/03/43/181110343.db2.gz WKEYSLKSQAMKKJ-HLIPFELVSA-N 0 0 319.404 4.608 10 10 DJCERN COc1ccc([C@@H]2Nc3c(OC)cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000013635405 181870624 /nfs/dbraw/zinc/87/06/24/181870624.db2.gz RCGDJOAJFMQGMP-BXWFABGCSA-N 0 0 307.393 4.530 10 10 DJCERN Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(N(C)C)cc1)N2 ZINC000013643732 181872476 /nfs/dbraw/zinc/87/24/76/181872476.db2.gz IILIXPKDEMAIGE-LQWHRVPQSA-N 0 0 304.437 4.888 10 10 DJCERN COc1ccccc1[C@@H]1Nc2c(O)ccc(C)c2[C@@H]2C=CC[C@H]21 ZINC000014546010 181957235 /nfs/dbraw/zinc/95/72/35/181957235.db2.gz ZMSGIRJEPYUAGD-PJIJBLCYSA-N 0 0 307.393 4.536 10 10 DJCERN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccs1)N2 ZINC000014548373 181957843 /nfs/dbraw/zinc/95/78/43/181957843.db2.gz NRKWEGIMWCTUHV-SUNYJGFJSA-N 0 0 310.422 4.533 10 10 DJCERN COc1ccc(OC)c2c1N[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21 ZINC000014551254 181958278 /nfs/dbraw/zinc/95/82/78/181958278.db2.gz IYCGJVJSJIIXQS-KHYOSLBOSA-N 0 0 307.393 4.530 10 10 DJCERN CCC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccs1)N2 ZINC000014548976 181958412 /nfs/dbraw/zinc/95/84/12/181958412.db2.gz QPKHVNYKFDHBDO-IQUTYRLHSA-N 0 0 324.449 4.923 10 10 DJCERN Cc1cccc([C@@H]2Nc3c(F)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@H]32)c1 ZINC000014479936 181955214 /nfs/dbraw/zinc/95/52/14/181955214.db2.gz OLPWLVWKFCTBAV-IYOUNJFTSA-N 0 0 324.355 4.869 10 10 DJCERN Cc1ccc(N[C@@H](C)c2ccccc2O)c(Br)c1 ZINC000019901607 182162476 /nfs/dbraw/zinc/16/24/76/182162476.db2.gz XZFPMCZLPNPBSG-NSHDSACASA-N 0 0 306.203 4.636 10 10 DJCERN CC[C@H](Nc1ccccc1Br)c1ccccc1O ZINC000019922809 182164440 /nfs/dbraw/zinc/16/44/40/182164440.db2.gz UENNULZBDZDFKM-ZDUSSCGKSA-N 0 0 306.203 4.718 10 10 DJCERN Cc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21 ZINC000019886977 182160750 /nfs/dbraw/zinc/16/07/50/182160750.db2.gz COUSPCWZJOYFAP-ZRGWGRIASA-N 0 0 306.365 4.730 10 10 DJCERN CC[C@H](Nc1ccc(F)cc1)c1cc(Br)ccc1O ZINC000019942286 182168797 /nfs/dbraw/zinc/16/87/97/182168797.db2.gz CZDYLCAFPPGFLY-AWEZNQCLSA-N 0 0 324.193 4.857 10 10 DJCERN Cc1ccc([C@@H](C)Nc2ccc(F)cc2Br)c(O)c1 ZINC000020430281 182216430 /nfs/dbraw/zinc/21/64/30/182216430.db2.gz PIHFKVJHKBKTDQ-SNVBAGLBSA-N 0 0 324.193 4.775 10 10 DJCERN COc1ccc([C@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1OC ZINC000014479146 518161747 /nfs/dbraw/zinc/16/17/47/518161747.db2.gz BGLAFZMGIAXITM-PTSWNOGYSA-N 0 0 307.393 4.530 10 10 DJCERN Cc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21 ZINC000006963613 190627016 /nfs/dbraw/zinc/62/70/16/190627016.db2.gz KDSOCONBWBIUGP-FCEWJHQRSA-N 0 0 306.365 4.730 10 10 DJCERN CC(C)c1ccc(C=C2SC(Nc3ccccc3)=NC2=O)cc1 ZINC000005522844 181253403 /nfs/dbraw/zinc/25/34/03/181253403.db2.gz ZJIHWGNQSCSUFJ-ATVHPVEESA-N 0 0 322.433 4.892 10 10 DJCERN COc1ccc([C@@H]2Nc3ccc(C(C)=O)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000006159126 181316581 /nfs/dbraw/zinc/31/65/81/181316581.db2.gz GLJAPTASGZBADL-UEXGIBASSA-N 0 0 319.404 4.724 10 10 DJCERN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(C)s1)N2 ZINC000014456261 181952358 /nfs/dbraw/zinc/95/23/58/181952358.db2.gz GUJXCQVVPNNBFF-KHYOSLBOSA-N 0 0 324.449 4.841 10 10 DJCERN COc1ccccc1[C@@H]1Nc2ccc(C(C)=O)cc2[C@@H]2C=CC[C@H]21 ZINC000014545926 181957398 /nfs/dbraw/zinc/95/73/98/181957398.db2.gz JJWDAUUNONSKHU-WHSLLNHNSA-N 0 0 319.404 4.724 10 10 DJCERN CSc1ccc([C@H]2Nc3c(O)cccc3[C@H]3C=CC[C@H]32)cc1 ZINC000014551869 181958899 /nfs/dbraw/zinc/95/88/99/181958899.db2.gz ICIWMYYQAYIYDA-HDMKZQKVSA-N 0 0 309.434 4.941 10 10 DJCERN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(C)c1)N2 ZINC000014479756 181954639 /nfs/dbraw/zinc/95/46/39/181954639.db2.gz NYUGXGJKNFMHRS-WAOWUJCRSA-N 0 0 318.420 4.780 10 10 DJCERN CCCC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1ccccc1 ZINC000017054991 182072850 /nfs/dbraw/zinc/07/28/50/182072850.db2.gz FAOCRSMOURLTOZ-XDJHFCHBSA-N 0 0 319.408 4.575 10 10 DJCERN Fc1cc(OC23CC4CC(CC(C4)C2)C3)ccc1N1CCCC1 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321.420 4.926 10 10 DJCERN CCC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccs1)N2 ZINC000014548973 181958552 /nfs/dbraw/zinc/95/85/52/181958552.db2.gz QPKHVNYKFDHBDO-BIENJYKASA-N 0 0 324.449 4.923 10 10 DJCERN O=[N+]([O-])c1ccc(F)c2c1[C@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 ZINC000014551274 181959132 /nfs/dbraw/zinc/95/91/32/181959132.db2.gz UFXGJVCQYINOQD-DCGLDWPTSA-N 0 0 310.328 4.560 10 10 DJCERN COC(=O)c1cccc2c1N[C@@H](c1ccccc1C)[C@H]1CC=C[C@H]21 ZINC000014478721 181954621 /nfs/dbraw/zinc/95/46/21/181954621.db2.gz AEBSKUNFHNGNIP-BXWFABGCSA-N 0 0 319.404 4.608 10 10 DJCERN Cc1ccccc1[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@@H]21 ZINC000014478642 181954657 /nfs/dbraw/zinc/95/46/57/181954657.db2.gz HYZCBJUJEBVEKZ-TXPKVOOTSA-N 0 0 306.365 4.730 10 10 DJCERN CCOc1ccc([C@@H]2Nc3c(OC)cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000014480683 181955592 /nfs/dbraw/zinc/95/55/92/181955592.db2.gz DRDDHDLYFNCQHS-ZWOKBUDYSA-N 0 0 321.420 4.920 10 10 DJCERN CC[C@H](Nc1ccccc1F)c1cc(Br)ccc1O ZINC000019944538 182168960 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