smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+]([C@H](c3nnnn3C(C)(C)C)c3ccc4ncccc4c3)CC2)cc1 ZINC000001337530 194095718 /nfs/dbraw/zinc/09/57/18/194095718.db2.gz GOVKENBJNVMCAB-DEOSSOPVSA-N 1 2 457.582 3.897 40 10 JHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccc(O)cc1 ZINC000223185762 569902671 /nfs/dbraw/zinc/90/26/71/569902671.db2.gz BGQRKZJDAZEEAI-FTJBHMTQSA-N 1 2 491.661 3.890 40 10 JHCBLO O=C1/C(=C\c2cccnc2)c2ccc(Cl)cc2N1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000208209946 569874961 /nfs/dbraw/zinc/87/49/61/569874961.db2.gz DJQOJITVIOADLR-MBEHWEEESA-N 1 2 458.949 3.861 40 10 JHCBLO O=C1/C(=C\c2cccnc2)c2ccc(Cl)cc2N1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000208209946 569874962 /nfs/dbraw/zinc/87/49/62/569874962.db2.gz DJQOJITVIOADLR-MBEHWEEESA-N 1 2 458.949 3.861 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000229961818 570042884 /nfs/dbraw/zinc/04/28/84/570042884.db2.gz DBICFSMPMVVPEJ-MUCKBHKGSA-N 1 2 491.588 3.507 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 ZINC000008036085 554563853 /nfs/dbraw/zinc/56/38/53/554563853.db2.gz LEGPEBKOBIHWOJ-PVIBPIFHSA-N 1 2 493.604 3.703 40 10 JHCBLO COc1ccc(Cn2nnnc2[C@@H](CC(C)C)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000013504908 555465047 /nfs/dbraw/zinc/46/50/47/555465047.db2.gz NXZAJLOBQDMUPW-XMMPIXPASA-N 1 2 450.587 3.648 40 10 JHCBLO COc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)c2C)cc1 ZINC000223142928 569901000 /nfs/dbraw/zinc/90/10/00/569901000.db2.gz SUXWLGAKHXFJFG-FTJBHMTQSA-N 1 2 491.661 3.802 40 10 JHCBLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000012498214 520947003 /nfs/dbraw/zinc/94/70/03/520947003.db2.gz DBICFSMPMVVPEJ-NLJXWPIHSA-N 1 2 491.588 3.507 40 10 JHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1F ZINC000223139895 569900849 /nfs/dbraw/zinc/90/08/49/569900849.db2.gz WDDFQHXEXHVLSN-RPBOFIJWSA-N 1 2 479.625 3.933 40 10 JHCBLO COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C2=O)cc1 ZINC000408739232 570031434 /nfs/dbraw/zinc/03/14/34/570031434.db2.gz ADKJJCNJVWRPMU-HZHRSRAPSA-N 1 2 458.518 3.835 40 10 JHCBLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 ZINC000019501998 556350052 /nfs/dbraw/zinc/35/00/52/556350052.db2.gz LEGPEBKOBIHWOJ-HXFQDRMMSA-N 1 2 493.604 3.703 40 10 JHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(F)cc1 ZINC000223140534 569900904 /nfs/dbraw/zinc/90/09/04/569900904.db2.gz LACZRODLNPDTOB-DQEYMECFSA-N 1 2 479.625 3.933 40 10 JHCBLO CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N\N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000100798341 569770243 /nfs/dbraw/zinc/77/02/43/569770243.db2.gz UTYDYLSZVVLISJ-RQZHXJHFSA-N 1 2 465.510 3.898 40 10 JHCBLO COc1ccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3CCc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000013505583 555467271 /nfs/dbraw/zinc/46/72/71/555467271.db2.gz YWGFQXIXBSMBAH-DEOSSOPVSA-N 1 2 494.640 3.851 40 10 JHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ncccc1C ZINC000223192013 569902748 /nfs/dbraw/zinc/90/27/48/569902748.db2.gz BOXKUAIBMJWZBA-JWQCQUIFSA-N 1 2 490.677 3.887 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000245229687 570056201 /nfs/dbraw/zinc/05/62/01/570056201.db2.gz DBICFSMPMVVPEJ-UKWMHNODSA-N 1 2 491.588 3.507 40 10 JHCBLO COc1ccc(-n2c(C)ccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223206766 569903453 /nfs/dbraw/zinc/90/34/53/569903453.db2.gz OECIELCEVGCEAB-FTJBHMTQSA-N 1 2 491.661 3.884 40 10 JHCBLO COc1ccc(Cn2nnnc2[C@H](CC(C)C)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000013504909 555465099 /nfs/dbraw/zinc/46/50/99/555465099.db2.gz NXZAJLOBQDMUPW-DEOSSOPVSA-N 1 2 450.587 3.648 40 10 JHCBLO COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3CCc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000013505584 555467249 /nfs/dbraw/zinc/46/72/49/555467249.db2.gz YWGFQXIXBSMBAH-XMMPIXPASA-N 1 2 494.640 3.851 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 ZINC000245230075 570056438 /nfs/dbraw/zinc/05/64/38/570056438.db2.gz LEGPEBKOBIHWOJ-UKWMHNODSA-N 1 2 493.604 3.703 40 10 JHCBLO COc1cccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)c2C)c1 ZINC000223142667 569900945 /nfs/dbraw/zinc/90/09/45/569900945.db2.gz CQMACFKSPZQZOU-FTJBHMTQSA-N 1 2 491.661 3.802 40 10 JHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ncccc1C ZINC000223192134 569902818 /nfs/dbraw/zinc/90/28/18/569902818.db2.gz BOXKUAIBMJWZBA-LOSJGSFVSA-N 1 2 490.677 3.887 40 10 JHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ncccc1C ZINC000223192076 569902853 /nfs/dbraw/zinc/90/28/53/569902853.db2.gz BOXKUAIBMJWZBA-RPBOFIJWSA-N 1 2 490.677 3.887 40 10 JHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1 ZINC000223138193 569900731 /nfs/dbraw/zinc/90/07/31/569900731.db2.gz UABQPNIMYSMTFK-LOSJGSFVSA-N 1 2 461.635 3.794 40 10 JHCBLO CCCn1c(Cl)c([C@H]2[NH2+]CCc3cc(O)c(O)cc32)s/c1=N\S(=O)(=O)c1cccs1 ZINC000019691548 556360524 /nfs/dbraw/zinc/36/05/24/556360524.db2.gz MTZWMKDEQMPILI-VFOOBRQFSA-N 1 2 486.040 3.610 40 10 JHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccc(O)cc1 ZINC000223185706 569902653 /nfs/dbraw/zinc/90/26/53/569902653.db2.gz BGQRKZJDAZEEAI-CLJLJLNGSA-N 1 2 491.661 3.890 40 10 JHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccc(C)cn1 ZINC000223192457 569902820 /nfs/dbraw/zinc/90/28/20/569902820.db2.gz KWKHKZONPNXYMS-UIOOFZCWSA-N 1 2 490.677 3.887 40 10 JHCBLO CCc1cc(Br)ccc1N1C(=O)NC(=O)C(=CNc2ccc3[nH]c(C)[nH+]c3c2)C1=O ZINC000408534978 570189814 /nfs/dbraw/zinc/18/98/14/570189814.db2.gz XAXQLZNMBNNUHC-XNTDXEJSSA-N 1 2 468.311 3.775 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 ZINC000012467193 521305488 /nfs/dbraw/zinc/30/54/88/521305488.db2.gz LEGPEBKOBIHWOJ-KVOKEACQSA-N 1 2 493.604 3.703 40 10 JHCBLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 ZINC000100421943 569759994 /nfs/dbraw/zinc/75/99/94/569759994.db2.gz LEGPEBKOBIHWOJ-NLJXWPIHSA-N 1 2 493.604 3.703 40 10 JHCBLO COc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)c2C)cc1 ZINC000223142867 569900958 /nfs/dbraw/zinc/90/09/58/569900958.db2.gz SUXWLGAKHXFJFG-CLJLJLNGSA-N 1 2 491.661 3.802 40 10 JHCBLO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(C(=O)Cc4ccccc4)cc3)CC2)cc1 ZINC000031689544 556402073 /nfs/dbraw/zinc/40/20/73/556402073.db2.gz BKXDQYYAMHTMLR-RUZDIDTESA-N 1 2 460.574 3.683 40 10 JHCBLO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C(=O)Cc4ccccc4)cc3)CC2)cc1 ZINC000031689549 556402083 /nfs/dbraw/zinc/40/20/83/556402083.db2.gz BKXDQYYAMHTMLR-VWLOTQADSA-N 1 2 460.574 3.683 40 10 JHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1F ZINC000223139829 569900843 /nfs/dbraw/zinc/90/08/43/569900843.db2.gz WDDFQHXEXHVLSN-JWQCQUIFSA-N 1 2 479.625 3.933 40 10 JHCBLO COc1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)c2C)c1 ZINC000223142780 569900993 /nfs/dbraw/zinc/90/09/93/569900993.db2.gz CQMACFKSPZQZOU-UIOOFZCWSA-N 1 2 491.661 3.802 40 10 JHCBLO CCN(CC)c1ccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c(OC)c1 ZINC000261364230 570168454 /nfs/dbraw/zinc/16/84/54/570168454.db2.gz KCKPVBDLGHIKHA-HSZRJFAPSA-O 1 2 466.587 3.627 40 10 JHCBLO CCC(C)(C)n1nnnc1[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000013504122 555462791 /nfs/dbraw/zinc/46/27/91/555462791.db2.gz ANABADISGYZGGP-XMMPIXPASA-N 1 2 463.630 3.804 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000019502003 556350023 /nfs/dbraw/zinc/35/00/23/556350023.db2.gz DBICFSMPMVVPEJ-KVOKEACQSA-N 1 2 491.588 3.507 40 10 JHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1 ZINC000223138139 569900790 /nfs/dbraw/zinc/90/07/90/569900790.db2.gz UABQPNIMYSMTFK-RPBOFIJWSA-N 1 2 461.635 3.794 40 10 JHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cccc(F)c1 ZINC000223140197 569900819 /nfs/dbraw/zinc/90/08/19/569900819.db2.gz SGVFWQJMXVFESN-LOSJGSFVSA-N 1 2 479.625 3.933 40 10 JHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccc(C)cn1 ZINC000223192287 569902860 /nfs/dbraw/zinc/90/28/60/569902860.db2.gz KWKHKZONPNXYMS-CLJLJLNGSA-N 1 2 490.677 3.887 40 10 JHCBLO Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)n1-c1ccccc1 ZINC000223206565 569903436 /nfs/dbraw/zinc/90/34/36/569903436.db2.gz RFICFJIWIGPSFP-LOSJGSFVSA-N 1 2 461.635 3.876 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000245229686 570056205 /nfs/dbraw/zinc/05/62/05/570056205.db2.gz DBICFSMPMVVPEJ-PVIBPIFHSA-N 1 2 491.588 3.507 40 10 JHCBLO COc1cc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc(OC)c1OC ZINC000015015250 555855848 /nfs/dbraw/zinc/85/58/48/555855848.db2.gz IELFYYZXZWXSEL-QNGOZBTKSA-N 1 2 453.564 3.501 40 10 JHCBLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000019502000 556350015 /nfs/dbraw/zinc/35/00/15/556350015.db2.gz DBICFSMPMVVPEJ-HXFQDRMMSA-N 1 2 491.588 3.507 40 10 JHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccc(O)cc1 ZINC000223185862 569902648 /nfs/dbraw/zinc/90/26/48/569902648.db2.gz BGQRKZJDAZEEAI-UIOOFZCWSA-N 1 2 491.661 3.890 40 10 JHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1cc(C)ccn1 ZINC000223191931 569902789 /nfs/dbraw/zinc/90/27/89/569902789.db2.gz IKNMNLHPCPBYSZ-UIOOFZCWSA-N 1 2 490.677 3.887 40 10 JHCBLO COc1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)c2C)cc1 ZINC000223142985 569900998 /nfs/dbraw/zinc/90/09/98/569900998.db2.gz SUXWLGAKHXFJFG-IZZNHLLZSA-N 1 2 491.661 3.802 40 10 JHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccccc1O ZINC000223185470 569902620 /nfs/dbraw/zinc/90/26/20/569902620.db2.gz XVZCMQCYFZNALE-CLJLJLNGSA-N 1 2 491.661 3.890 40 10 JHCBLO Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)n1-c1ccccc1 ZINC000223206628 569903451 /nfs/dbraw/zinc/90/34/51/569903451.db2.gz RFICFJIWIGPSFP-DQEYMECFSA-N 1 2 461.635 3.876 40 10 JHCBLO Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409203526 570166457 /nfs/dbraw/zinc/16/64/57/570166457.db2.gz XRCWWJAVRSYCDC-OEAKJJBVSA-N 1 2 475.524 3.831 40 10 JHCBLO CCN(CC)c1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c(OC)c1 ZINC000261364231 570168331 /nfs/dbraw/zinc/16/83/31/570168331.db2.gz KCKPVBDLGHIKHA-QHCPKHFHSA-O 1 2 466.587 3.627 40 10 JHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ncccc1C ZINC000223192191 569902855 /nfs/dbraw/zinc/90/28/55/569902855.db2.gz BOXKUAIBMJWZBA-DQEYMECFSA-N 1 2 490.677 3.887 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000012498216 521304484 /nfs/dbraw/zinc/30/44/84/521304484.db2.gz DBICFSMPMVVPEJ-IMBSWCNGSA-N 1 2 491.588 3.507 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 ZINC000169296487 569868191 /nfs/dbraw/zinc/86/81/91/569868191.db2.gz LEGPEBKOBIHWOJ-MUCKBHKGSA-N 1 2 493.604 3.703 40 10 JHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cccc(F)c1 ZINC000223140143 569900838 /nfs/dbraw/zinc/90/08/38/569900838.db2.gz SGVFWQJMXVFESN-RPBOFIJWSA-N 1 2 479.625 3.933 40 10 JHCBLO COc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)c2C)cc1 ZINC000223143046 569900990 /nfs/dbraw/zinc/90/09/90/569900990.db2.gz SUXWLGAKHXFJFG-UIOOFZCWSA-N 1 2 491.661 3.802 40 10 JHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccccn1 ZINC000223173618 569902001 /nfs/dbraw/zinc/90/20/01/569902001.db2.gz PDRMLMHODZIISS-LOSJGSFVSA-N 1 2 476.650 3.579 40 10 JHCBLO COc1ccc(-n2c(C)ccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223206872 569903444 /nfs/dbraw/zinc/90/34/44/569903444.db2.gz OECIELCEVGCEAB-UIOOFZCWSA-N 1 2 491.661 3.884 40 10 JHCBLO Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000408967115 570087893 /nfs/dbraw/zinc/08/78/93/570087893.db2.gz SIOSJGGEZFZLCZ-XDHOZWIPSA-N 1 2 465.307 3.918 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 ZINC000019501999 521303743 /nfs/dbraw/zinc/30/37/43/521303743.db2.gz LEGPEBKOBIHWOJ-TVQWTUMOSA-N 1 2 493.604 3.703 40 10 JHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1 ZINC000223138091 569900763 /nfs/dbraw/zinc/90/07/63/569900763.db2.gz UABQPNIMYSMTFK-JWQCQUIFSA-N 1 2 461.635 3.794 40 10 JHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(F)cc1 ZINC000223140356 569900914 /nfs/dbraw/zinc/90/09/14/569900914.db2.gz LACZRODLNPDTOB-JWQCQUIFSA-N 1 2 479.625 3.933 40 10 JHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1cc(C)ccn1 ZINC000223191820 569902769 /nfs/dbraw/zinc/90/27/69/569902769.db2.gz IKNMNLHPCPBYSZ-FTJBHMTQSA-N 1 2 490.677 3.887 40 10 JHCBLO CCOc1cccc(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)c1 ZINC000408950460 570084033 /nfs/dbraw/zinc/08/40/33/570084033.db2.gz FERPMLFCPRIMRR-CJLVFECKSA-N 1 2 460.559 3.773 40 10 JHCBLO CCOc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)cc1 ZINC000408953033 570084437 /nfs/dbraw/zinc/08/44/37/570084437.db2.gz NZTCXAXBDRXRFS-CJLVFECKSA-N 1 2 460.559 3.773 40 10 JHCBLO Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408550629 570195018 /nfs/dbraw/zinc/19/50/18/570195018.db2.gz ILYYWMPVCJNZCD-KGENOOAVSA-N 1 2 452.580 3.819 40 10 JHCBLO CCC(C)(C)n1nnnc1[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000013504121 555462777 /nfs/dbraw/zinc/46/27/77/555462777.db2.gz ANABADISGYZGGP-DEOSSOPVSA-N 1 2 463.630 3.804 40 10 JHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cccc(F)c1 ZINC000223140078 569900851 /nfs/dbraw/zinc/90/08/51/569900851.db2.gz SGVFWQJMXVFESN-JWQCQUIFSA-N 1 2 479.625 3.933 40 10 JHCBLO COc1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)c2C)c1 ZINC000223142609 569900941 /nfs/dbraw/zinc/90/09/41/569900941.db2.gz CQMACFKSPZQZOU-CLJLJLNGSA-N 1 2 491.661 3.802 40 10 JHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1cc(C)ccn1 ZINC000223191876 569902796 /nfs/dbraw/zinc/90/27/96/569902796.db2.gz IKNMNLHPCPBYSZ-IZZNHLLZSA-N 1 2 490.677 3.887 40 10 JHCBLO COc1ccc(-n2c(C)ccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223206816 569903467 /nfs/dbraw/zinc/90/34/67/569903467.db2.gz OECIELCEVGCEAB-IZZNHLLZSA-N 1 2 491.661 3.884 40 10 JHCBLO CN(C)c1ccc([C@H](c2nnnn2CCc2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000013505481 555466682 /nfs/dbraw/zinc/46/66/82/555466682.db2.gz MBIORFVQZNMCCC-HHHXNRCGSA-N 1 2 467.621 3.893 40 10 JHCBLO CCC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000013505545 555466904 /nfs/dbraw/zinc/46/69/04/555466904.db2.gz SFAQJWPFDIHJOH-HSZRJFAPSA-N 1 2 480.613 3.605 40 10 JHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(F)cc1 ZINC000223140480 569900908 /nfs/dbraw/zinc/90/09/08/569900908.db2.gz LACZRODLNPDTOB-LOSJGSFVSA-N 1 2 479.625 3.933 40 10 JHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccccn1 ZINC000223173672 569902029 /nfs/dbraw/zinc/90/20/29/569902029.db2.gz PDRMLMHODZIISS-DQEYMECFSA-N 1 2 476.650 3.579 40 10 JHCBLO Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000001097464 553906830 /nfs/dbraw/zinc/90/68/30/553906830.db2.gz NGFGQBLFBZTDFQ-CIAFOILYSA-N 1 2 472.501 3.555 40 10 JHCBLO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]CCc1c[nH]c2ccc(C)cc12 ZINC000020287397 555755726 /nfs/dbraw/zinc/75/57/26/555755726.db2.gz BPFLVRUMNZXCHU-UQQQWYQISA-N 1 2 460.534 3.857 40 10 JHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1 ZINC000223138246 569900756 /nfs/dbraw/zinc/90/07/56/569900756.db2.gz UABQPNIMYSMTFK-DQEYMECFSA-N 1 2 461.635 3.794 40 10 JHCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3C(C)(C)C)c3ccc4ncccc4c3)CC2)cc1 ZINC000001337528 194095654 /nfs/dbraw/zinc/09/56/54/194095654.db2.gz GOVKENBJNVMCAB-XMMPIXPASA-N 1 2 457.582 3.897 40 10 JHCBLO CCCn1c(Cl)c([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)s/c1=N\S(=O)(=O)c1cccs1 ZINC000019691546 556360644 /nfs/dbraw/zinc/36/06/44/556360644.db2.gz MTZWMKDEQMPILI-BWORXHKJSA-N 1 2 486.040 3.610 40 10 JHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccc(O)cc1 ZINC000223185814 569902643 /nfs/dbraw/zinc/90/26/43/569902643.db2.gz BGQRKZJDAZEEAI-IZZNHLLZSA-N 1 2 491.661 3.890 40 10 JHCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408903587 570070000 /nfs/dbraw/zinc/07/00/00/570070000.db2.gz TWSOSPFDKWCWGG-XSFVSMFZSA-N 1 2 479.334 3.972 40 10 JHCBLO COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NC3=[NH+]CCS3)C2=O)cc1OC ZINC000002701152 554294348 /nfs/dbraw/zinc/29/43/48/554294348.db2.gz NXUREKIKYQSGJW-LGMDPLHJSA-N 1 2 479.649 3.684 40 10 JHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccc(F)cc1 ZINC000223140419 569900896 /nfs/dbraw/zinc/90/08/96/569900896.db2.gz LACZRODLNPDTOB-RPBOFIJWSA-N 1 2 479.625 3.933 40 10 JHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccccc1O ZINC000223185522 569902589 /nfs/dbraw/zinc/90/25/89/569902589.db2.gz XVZCMQCYFZNALE-FTJBHMTQSA-N 1 2 491.661 3.890 40 10 JHCBLO Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)n1-c1ccccc1 ZINC000223206510 569903462 /nfs/dbraw/zinc/90/34/62/569903462.db2.gz RFICFJIWIGPSFP-RPBOFIJWSA-N 1 2 461.635 3.876 40 10 JHCBLO COCCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)C(=O)N(c2ccccc2)C1=O ZINC000409017977 570101947 /nfs/dbraw/zinc/10/19/47/570101947.db2.gz GVCCMDPUZGDCKO-NKFKGCMQSA-N 1 2 458.518 3.569 40 10 JHCBLO COc1ccc(N2CCN(C(=O)CSc3[nH+]cnc4c3cnn4-c3ccccc3C)CC2)cc1 ZINC000001346301 553955403 /nfs/dbraw/zinc/95/54/03/553955403.db2.gz RYQZBQBRVYUODV-UHFFFAOYSA-N 1 2 474.590 3.573 40 10 JHCBLO CCC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000013505546 555466929 /nfs/dbraw/zinc/46/69/29/555466929.db2.gz SFAQJWPFDIHJOH-QHCPKHFHSA-N 1 2 480.613 3.605 40 10 JHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cccc(F)c1 ZINC000223140272 569900792 /nfs/dbraw/zinc/90/07/92/569900792.db2.gz SGVFWQJMXVFESN-DQEYMECFSA-N 1 2 479.625 3.933 40 10 JHCBLO COc1cccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)c2C)c1 ZINC000223142722 569900952 /nfs/dbraw/zinc/90/09/52/569900952.db2.gz CQMACFKSPZQZOU-IZZNHLLZSA-N 1 2 491.661 3.802 40 10 JHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccc(C)cn1 ZINC000223192395 569902802 /nfs/dbraw/zinc/90/28/02/569902802.db2.gz KWKHKZONPNXYMS-IZZNHLLZSA-N 1 2 490.677 3.887 40 10 JHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1F ZINC000223139946 569900866 /nfs/dbraw/zinc/90/08/66/569900866.db2.gz WDDFQHXEXHVLSN-LOSJGSFVSA-N 1 2 479.625 3.933 40 10 JHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccccn1 ZINC000223173561 569901991 /nfs/dbraw/zinc/90/19/91/569901991.db2.gz PDRMLMHODZIISS-RPBOFIJWSA-N 1 2 476.650 3.579 40 10 JHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccccn1 ZINC000223173504 569901999 /nfs/dbraw/zinc/90/19/99/569901999.db2.gz PDRMLMHODZIISS-JWQCQUIFSA-N 1 2 476.650 3.579 40 10 JHCBLO CCCC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000013505571 555467367 /nfs/dbraw/zinc/46/73/67/555467367.db2.gz FKNQRMUHIJJYLJ-XMMPIXPASA-N 1 2 494.640 3.995 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000019502001 556349993 /nfs/dbraw/zinc/34/99/93/556349993.db2.gz DBICFSMPMVVPEJ-TVQWTUMOSA-N 1 2 491.588 3.507 40 10 JHCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 ZINC000100421946 569759881 /nfs/dbraw/zinc/75/98/81/569759881.db2.gz LEGPEBKOBIHWOJ-IMBSWCNGSA-N 1 2 493.604 3.703 40 10 JHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccccc1O ZINC000223185575 569902608 /nfs/dbraw/zinc/90/26/08/569902608.db2.gz XVZCMQCYFZNALE-IZZNHLLZSA-N 1 2 491.661 3.890 40 10 JHCBLO COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000409232210 570178309 /nfs/dbraw/zinc/17/83/09/570178309.db2.gz OYFDABVBZBQZBM-HZHRSRAPSA-N 1 2 487.560 3.700 40 10 JHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1ccccc1F ZINC000223139999 569900811 /nfs/dbraw/zinc/90/08/11/569900811.db2.gz WDDFQHXEXHVLSN-DQEYMECFSA-N 1 2 479.625 3.933 40 10 JHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccccc1O ZINC000223185628 569902641 /nfs/dbraw/zinc/90/26/41/569902641.db2.gz XVZCMQCYFZNALE-UIOOFZCWSA-N 1 2 491.661 3.890 40 10 JHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1ccc(C)cn1 ZINC000223192344 569902807 /nfs/dbraw/zinc/90/28/07/569902807.db2.gz KWKHKZONPNXYMS-FTJBHMTQSA-N 1 2 490.677 3.887 40 10 JHCBLO Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)n1-c1ccccc1 ZINC000223206450 569903420 /nfs/dbraw/zinc/90/34/20/569903420.db2.gz RFICFJIWIGPSFP-JWQCQUIFSA-N 1 2 461.635 3.876 40 10 JHCBLO CN(C)c1ccc([C@@H](c2nnnn2CCc2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000013505482 555466696 /nfs/dbraw/zinc/46/66/96/555466696.db2.gz MBIORFVQZNMCCC-MHZLTWQESA-N 1 2 467.621 3.893 40 10 JHCBLO CCCC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000013505572 555467222 /nfs/dbraw/zinc/46/72/22/555467222.db2.gz FKNQRMUHIJJYLJ-DEOSSOPVSA-N 1 2 494.640 3.995 40 10 JHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-c1cc(C)ccn1 ZINC000223191760 569902745 /nfs/dbraw/zinc/90/27/45/569902745.db2.gz IKNMNLHPCPBYSZ-CLJLJLNGSA-N 1 2 490.677 3.887 40 10 JHCBLO COc1ccc(-n2c(C)ccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223206710 569903442 /nfs/dbraw/zinc/90/34/42/569903442.db2.gz OECIELCEVGCEAB-CLJLJLNGSA-N 1 2 491.661 3.884 40 10 JHCBLO