smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ncc2c1nc[nH+]c2N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000014213825 1067965825 /nfs/dbraw/zinc/96/58/25/1067965825.db2.gz IEODEOWZGAARHR-UHFFFAOYSA-N 1 2 488.530 0.619 20 5 JCBDLO CC(C)(CNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[NH+]1CCOCC1 ZINC000017124397 1068473063 /nfs/dbraw/zinc/47/30/63/1068473063.db2.gz YZCHLAYLAPHOGK-UHFFFAOYSA-N 1 2 455.537 0.722 20 5 JCBDLO CC(C)(CNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[NH+]1CCOCC1 ZINC000017124401 1068473710 /nfs/dbraw/zinc/47/37/10/1068473710.db2.gz FXUYZFXMCLFYKH-UHFFFAOYSA-N 1 2 455.537 0.722 20 5 JCBDLO COc1ccc(S(=O)(=O)N2CCN(C(=O)NCC(C)(C)[NH+]3CCOCC3)CC2)cc1[N+](=O)[O-] ZINC000017124507 1067796186 /nfs/dbraw/zinc/79/61/86/1067796186.db2.gz BGWZLOZBHQCGOZ-UHFFFAOYSA-N 1 2 485.563 0.730 20 5 JCBDLO CC(C)(CNC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1)[NH+]1CCOCC1 ZINC000017124566 1068473772 /nfs/dbraw/zinc/47/37/72/1068473772.db2.gz OCUPENFHCVIFQG-UHFFFAOYSA-N 1 2 469.564 0.941 20 5 JCBDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000021627095 1069815347 /nfs/dbraw/zinc/81/53/47/1069815347.db2.gz SCNZDBIMTFNBSO-QFIPXVFZSA-N 1 2 493.484 0.387 20 5 JCBDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000021627102 1069815492 /nfs/dbraw/zinc/81/54/92/1069815492.db2.gz SCNZDBIMTFNBSO-JOCHJYFZSA-N 1 2 493.484 0.387 20 5 JCBDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000021830999 1069842571 /nfs/dbraw/zinc/84/25/71/1069842571.db2.gz OTVFDUAPSPWVIU-UHFFFAOYSA-N 1 2 450.415 0.216 20 5 JCBDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1 ZINC000023200402 1069886046 /nfs/dbraw/zinc/88/60/46/1069886046.db2.gz ZCLBJLCMOSHNOK-UHFFFAOYSA-N 1 2 450.415 0.216 20 5 JCBDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1 ZINC000023463038 1067684005 /nfs/dbraw/zinc/68/40/05/1067684005.db2.gz KUQDOFVSAMEALF-UHFFFAOYSA-N 1 2 452.431 0.346 20 5 JCBDLO Cn1ncc2c1nc[nH+]c2N1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1 ZINC000023618745 1067724263 /nfs/dbraw/zinc/72/42/63/1067724263.db2.gz YBCDDKJOBBRLGN-UHFFFAOYSA-N 1 2 488.530 0.619 20 5 JCBDLO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1C ZINC000024684546 1068039259 /nfs/dbraw/zinc/03/92/59/1068039259.db2.gz BZJYKCZGFULGNW-UHFFFAOYSA-N 1 2 461.566 0.010 20 5 JCBDLO Cc1c(Cl)cc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1[N+](=O)[O-] ZINC000024684577 1068039209 /nfs/dbraw/zinc/03/92/09/1068039209.db2.gz JTNXZYJWRSCXAW-UHFFFAOYSA-N 1 2 481.984 0.355 20 5 JCBDLO CCOc1cc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])cc1OC ZINC000024697928 1068044164 /nfs/dbraw/zinc/04/41/64/1068044164.db2.gz BXBMPPYJJSRWMH-UHFFFAOYSA-N 1 2 471.536 0.252 20 5 JCBDLO COc1cc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])cc1OC(F)F ZINC000024698436 1068043966 /nfs/dbraw/zinc/04/39/66/1068043966.db2.gz RJSNMUKCYLYSNZ-UHFFFAOYSA-N 1 2 493.489 0.455 20 5 JCBDLO CCOC(=O)c1cc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc([N+](=O)[O-])c1 ZINC000024699121 1068044566 /nfs/dbraw/zinc/04/45/66/1068044566.db2.gz RHUKUFWPAAOBOU-UHFFFAOYSA-N 1 2 469.520 0.022 20 5 JCBDLO CC(C)NC(=O)c1ccc(N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000025571075 1069659383 /nfs/dbraw/zinc/65/93/83/1069659383.db2.gz KBVDXBCBGVWPNI-UHFFFAOYSA-N 1 2 454.553 0.347 20 5 JCBDLO COC(=O)c1ccc(OCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c([N+](=O)[O-])c1 ZINC000026582080 1070249927 /nfs/dbraw/zinc/24/99/27/1070249927.db2.gz ZNYDKPCXRSZNDI-UHFFFAOYSA-N 1 2 455.431 0.786 20 5 JCBDLO O=C(CC[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCN(c2ncccn2)CC1 ZINC000026898848 1070269097 /nfs/dbraw/zinc/26/90/97/1070269097.db2.gz NZMHCCCQQQARBU-UHFFFAOYSA-N 1 2 489.558 0.430 20 5 JCBDLO CC(C)(CNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000027214151 1070286153 /nfs/dbraw/zinc/28/61/53/1070286153.db2.gz HZAOTHYOCSFEAJ-UHFFFAOYSA-N 1 2 486.547 0.222 20 5 JCBDLO Cc1cc(N)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[nH+]1 ZINC000027577106 1070299277 /nfs/dbraw/zinc/29/92/77/1070299277.db2.gz SGDKQQUJQRHORV-UHFFFAOYSA-N 1 2 452.518 0.901 20 5 JCBDLO Cc1cc(N)nc(SCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[nH+]1 ZINC000027577111 1070298923 /nfs/dbraw/zinc/29/89/23/1070298923.db2.gz PAHCWFSPBGYDCF-UHFFFAOYSA-N 1 2 452.518 0.901 20 5 JCBDLO COC(=O)[C@@H](C)NC(=O)c1ccc(N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c([N+](=O)[O-])c1 ZINC000029077046 1070355214 /nfs/dbraw/zinc/35/52/14/1070355214.db2.gz WHJSHJJUUWJPIE-CYBMUJFWSA-N 1 2 468.474 0.889 20 5 JCBDLO COC(=O)[C@H](C)NC(=O)c1ccc(N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c([N+](=O)[O-])c1 ZINC000029077049 1070355419 /nfs/dbraw/zinc/35/54/19/1070355419.db2.gz WHJSHJJUUWJPIE-ZDUSSCGKSA-N 1 2 468.474 0.889 20 5 JCBDLO COC(=O)CNC(=O)c1ccc(N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c([N+](=O)[O-])c1 ZINC000029077057 1070355318 /nfs/dbraw/zinc/35/53/18/1070355318.db2.gz CZBBQZLEDLYTJI-UHFFFAOYSA-N 1 2 454.447 0.501 20 5 JCBDLO C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030698283 1067813677 /nfs/dbraw/zinc/81/36/77/1067813677.db2.gz FKQKIAVDTMPIOO-OAHLLOKOSA-N 1 2 457.578 0.712 20 5 JCBDLO C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030698289 1067813497 /nfs/dbraw/zinc/81/34/97/1067813497.db2.gz FKQKIAVDTMPIOO-HNNXBMFYSA-N 1 2 457.578 0.712 20 5 JCBDLO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000031166253 1067821155 /nfs/dbraw/zinc/82/11/55/1067821155.db2.gz BAUJRUVPBHMPIP-FQEVSTJZSA-N 1 2 499.615 0.819 20 5 JCBDLO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000031166258 1067820977 /nfs/dbraw/zinc/82/09/77/1067820977.db2.gz BAUJRUVPBHMPIP-HXUWFJFHSA-N 1 2 499.615 0.819 20 5 JCBDLO CS(=O)(=O)c1ccc(NCCNC(=O)NC[C@@]2([NH+]3CCOCC3)CCSC2)c([N+](=O)[O-])c1 ZINC000031167285 1067821208 /nfs/dbraw/zinc/82/12/08/1067821208.db2.gz NLQLNDRKLKDFHY-IBGZPJMESA-N 1 2 487.604 0.917 20 5 JCBDLO CS(=O)(=O)c1ccc(NCCNC(=O)NC[C@]2([NH+]3CCOCC3)CCSC2)c([N+](=O)[O-])c1 ZINC000031167289 1067821117 /nfs/dbraw/zinc/82/11/17/1067821117.db2.gz NLQLNDRKLKDFHY-LJQANCHMSA-N 1 2 487.604 0.917 20 5 JCBDLO COc1cc(C)c(C[NH+]2CCN(C(=O)Cn3cc([N+](=O)[O-])cc(C(N)=O)c3=O)CC2)cc1OC ZINC000031811979 1067837875 /nfs/dbraw/zinc/83/78/75/1067837875.db2.gz SNXHLYCWITZYOR-UHFFFAOYSA-N 1 2 473.486 0.525 20 5 JCBDLO C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)CC2)C[C@@H](C)O1 ZINC000032167988 1067900960 /nfs/dbraw/zinc/90/09/60/1067900960.db2.gz AOALHVFJUYANCO-HZPDHXFCSA-N 1 2 478.531 0.892 20 5 JCBDLO C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)CC2)C[C@H](C)O1 ZINC000032167990 1067900861 /nfs/dbraw/zinc/90/08/61/1067900861.db2.gz AOALHVFJUYANCO-IYBDPMFKSA-N 1 2 478.531 0.892 20 5 JCBDLO C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)CC2)C[C@H](C)O1 ZINC000032167994 1067900894 /nfs/dbraw/zinc/90/08/94/1067900894.db2.gz AOALHVFJUYANCO-HOTGVXAUSA-N 1 2 478.531 0.892 20 5 JCBDLO O=[N+]([O-])c1ccccc1S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032439534 1067978968 /nfs/dbraw/zinc/97/89/68/1067978968.db2.gz WJBWOSOMUIUWAF-UHFFFAOYSA-N 1 2 455.518 0.420 20 5 JCBDLO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032439537 1067978999 /nfs/dbraw/zinc/97/89/99/1067978999.db2.gz ULFBZXMOVQHQBM-UHFFFAOYSA-N 1 2 469.545 0.729 20 5 JCBDLO O=[N+]([O-])c1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000032439541 1067978880 /nfs/dbraw/zinc/97/88/80/1067978880.db2.gz TWWHXMQDEOHSCW-UHFFFAOYSA-N 1 2 455.518 0.420 20 5 JCBDLO COc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1[N+](=O)[O-] ZINC000032439566 1067978918 /nfs/dbraw/zinc/97/89/18/1067978918.db2.gz KAQSTJALZNBUJN-UHFFFAOYSA-N 1 2 485.544 0.429 20 5 JCBDLO Cc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1[N+](=O)[O-] ZINC000032439595 1067978863 /nfs/dbraw/zinc/97/88/63/1067978863.db2.gz LOGMHBVDFOFFFD-UHFFFAOYSA-N 1 2 469.545 0.729 20 5 JCBDLO COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032439612 1067978906 /nfs/dbraw/zinc/97/89/06/1067978906.db2.gz WYSVETDNBFRDDG-UHFFFAOYSA-N 1 2 485.544 0.429 20 5 JCBDLO COc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000032439638 1067978892 /nfs/dbraw/zinc/97/88/92/1067978892.db2.gz MPZCTKCDXPIHLV-UHFFFAOYSA-N 1 2 485.544 0.429 20 5 JCBDLO COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032439646 1067979012 /nfs/dbraw/zinc/97/90/12/1067979012.db2.gz UPEHFOHDYKKMTR-UHFFFAOYSA-N 1 2 485.544 0.429 20 5 JCBDLO Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032439653 1067978987 /nfs/dbraw/zinc/97/89/87/1067978987.db2.gz XRLWPRBIEIOBPJ-UHFFFAOYSA-N 1 2 469.545 0.729 20 5 JCBDLO Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032439676 1067978922 /nfs/dbraw/zinc/97/89/22/1067978922.db2.gz CWYSVLXVLFDKJZ-UHFFFAOYSA-N 1 2 469.545 0.729 20 5 JCBDLO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000032638765 1068070205 /nfs/dbraw/zinc/07/02/05/1068070205.db2.gz BLXNKUIQNWENIM-UHFFFAOYSA-N 1 2 450.477 0.115 20 5 JCBDLO O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032717009 1067709631 /nfs/dbraw/zinc/70/96/31/1067709631.db2.gz OUDJICOTCUWECU-UHFFFAOYSA-N 1 2 490.542 0.378 20 5 JCBDLO COC(=O)c1cc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc([N+](=O)[O-])c1 ZINC000032717415 1068078918 /nfs/dbraw/zinc/07/89/18/1068078918.db2.gz MNEUCLWBVIIJPX-UHFFFAOYSA-N 1 2 477.499 0.658 20 5 JCBDLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000032717536 1068078777 /nfs/dbraw/zinc/07/87/77/1068078777.db2.gz WZPNPISVEFQHRP-UHFFFAOYSA-N 1 2 477.499 0.643 20 5 JCBDLO CC(C)(CNC(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)[NH+]1CCOCC1 ZINC000032782760 1068091700 /nfs/dbraw/zinc/09/17/00/1068091700.db2.gz OVSBCWXCXWGPHC-UHFFFAOYSA-N 1 2 455.475 0.717 20 5 JCBDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccccc3[N+](=O)[O-])CC2)C[C@H](C)O1 ZINC000106044304 1070238487 /nfs/dbraw/zinc/23/84/87/1070238487.db2.gz DFTDDARYESGHAP-IYBDPMFKSA-N 1 2 455.537 0.895 20 5 JCBDLO C[C@H]1CN(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccccc3[N+](=O)[O-])CC2)C[C@H](C)O1 ZINC000106044306 1070238346 /nfs/dbraw/zinc/23/83/46/1070238346.db2.gz DFTDDARYESGHAP-HOTGVXAUSA-N 1 2 455.537 0.895 20 5 JCBDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccccc3[N+](=O)[O-])CC2)C[C@@H](C)O1 ZINC000106044308 1070238402 /nfs/dbraw/zinc/23/84/02/1070238402.db2.gz DFTDDARYESGHAP-HZPDHXFCSA-N 1 2 455.537 0.895 20 5 JCBDLO O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000108634580 1068033939 /nfs/dbraw/zinc/03/39/39/1068033939.db2.gz XNTLZEYUDQWEGL-UHFFFAOYSA-N 1 2 490.498 0.166 20 5 JCBDLO CS(=O)(=O)c1cc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc([N+](=O)[O-])c1 ZINC000109032187 1068034499 /nfs/dbraw/zinc/03/44/99/1068034499.db2.gz KCWDXVUOXQIJGX-UHFFFAOYSA-N 1 2 497.555 0.275 20 5 JCBDLO C[NH+](C)CC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2O)CC1 ZINC000436748973 1068927695 /nfs/dbraw/zinc/92/76/95/1068927695.db2.gz WYFNLWSFHPRGEV-UHFFFAOYSA-N 1 2 491.526 0.947 20 5 JCBDLO CC1(C)COCC[N@H+]1CCNc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-] ZINC000476432675 1070054105 /nfs/dbraw/zinc/05/41/05/1070054105.db2.gz NBNLCFZRIJUNIB-UHFFFAOYSA-N 1 2 471.580 0.728 20 5 JCBDLO CC1(C)COCC[N@@H+]1CCNc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-] ZINC000476432675 1070054087 /nfs/dbraw/zinc/05/40/87/1070054087.db2.gz NBNLCFZRIJUNIB-UHFFFAOYSA-N 1 2 471.580 0.728 20 5 JCBDLO O=C(CCNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(c2cccc[nH+]2)CC1 ZINC000477007419 1070071155 /nfs/dbraw/zinc/07/11/55/1070071155.db2.gz NLLCRWZLEVOQBX-UHFFFAOYSA-N 1 2 477.499 0.778 20 5 JCBDLO Cn1ncc2c1nc[nH+]c2N1CCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 ZINC000477172868 1070074120 /nfs/dbraw/zinc/07/41/20/1070074120.db2.gz CMDMDHQKAWNICS-UHFFFAOYSA-N 1 2 461.460 0.554 20 5 JCBDLO O=[N+]([O-])c1cc2c(cc1S(=O)(=O)NCCC[NH+]1CCN(c3ncccn3)CC1)OCCO2 ZINC000477194792 1070075144 /nfs/dbraw/zinc/07/51/44/1070075144.db2.gz PDCRNYWZWLSRFJ-UHFFFAOYSA-N 1 2 464.504 0.647 20 5 JCBDLO COC(=O)c1cnc(NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000478289731 1067814159 /nfs/dbraw/zinc/81/41/59/1067814159.db2.gz HAYLDDRYIFXJLK-UHFFFAOYSA-N 1 2 450.477 0.735 20 5 JCBDLO COc1cc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])cc1OC ZINC000478581033 1070101083 /nfs/dbraw/zinc/10/10/83/1070101083.db2.gz AGTZIRBPGRPVFO-UHFFFAOYSA-N 1 2 479.515 0.889 20 5 JCBDLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1[nH]nc2ccc([N+](=O)[O-])cc21 ZINC000478667392 1067814888 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O=[N+]([O-])c1ccc(CS(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000603640493 1067685204 /nfs/dbraw/zinc/68/52/04/1067685204.db2.gz NLRFKRLAIPADRH-UHFFFAOYSA-N 1 2 469.545 0.561 20 5 JCBDLO O=[N+]([O-])c1cccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000603640542 1069555837 /nfs/dbraw/zinc/55/58/37/1069555837.db2.gz XKBDAQUSUOUUDF-UHFFFAOYSA-N 1 2 455.518 0.420 20 5 JCBDLO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000603672445 1067687393 /nfs/dbraw/zinc/68/73/93/1067687393.db2.gz LGSYUJMCVGASEK-HNNXBMFYSA-N 1 2 458.537 0.841 20 5 JCBDLO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000603672447 1067687418 /nfs/dbraw/zinc/68/74/18/1067687418.db2.gz LGSYUJMCVGASEK-OAHLLOKOSA-N 1 2 458.537 0.841 20 5 JCBDLO Cc1ccc(NC(=O)C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1[N+](=O)[O-] ZINC000603716861 1067692743 /nfs/dbraw/zinc/69/27/43/1067692743.db2.gz BTUFHTXIGKLIKT-UHFFFAOYSA-N 1 2 476.515 0.505 20 5 JCBDLO 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CC(C)Nc1ccc(S(=O)(=O)NCC(=O)NCC(C)(C)[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000603806405 1067708338 /nfs/dbraw/zinc/70/83/38/1067708338.db2.gz VAVYBGDFCAFUOE-UHFFFAOYSA-N 1 2 457.553 0.920 20 5 JCBDLO O=C(CC[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1)N1CCN(c2ncccn2)CC1 ZINC000603849836 1067710975 /nfs/dbraw/zinc/71/09/75/1067710975.db2.gz VIXKOWGKJVFPQT-UHFFFAOYSA-N 1 2 459.532 0.943 20 5 JCBDLO CNS(=O)(=O)c1ccc(NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000603854142 1067711602 /nfs/dbraw/zinc/71/16/02/1067711602.db2.gz SHAMOUCAEXYKBB-UHFFFAOYSA-N 1 2 484.560 0.462 20 5 JCBDLO CS(=O)(=O)c1ccc(NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000603854406 1067711394 /nfs/dbraw/zinc/71/13/94/1067711394.db2.gz XGQGVBURCKBOSI-UHFFFAOYSA-N 1 2 469.545 0.957 20 5 JCBDLO NS(=O)(=O)c1ccc(NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000603854412 1067711297 /nfs/dbraw/zinc/71/12/97/1067711297.db2.gz XJOJRNTYXOYBQQ-UHFFFAOYSA-N 1 2 470.533 0.201 20 5 JCBDLO 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NS(=O)(=O)c1c(NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cccc1[N+](=O)[O-] ZINC000603930323 1067715594 /nfs/dbraw/zinc/71/55/94/1067715594.db2.gz PXMXOXXWEVOTPL-UHFFFAOYSA-N 1 2 470.533 0.201 20 5 JCBDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)Cn2cc(Br)c([N+](=O)[O-])n2)CC1 ZINC000603948314 1067717312 /nfs/dbraw/zinc/71/73/12/1067717312.db2.gz QOKXDGWBRFWBCO-UHFFFAOYSA-N 1 2 450.257 0.579 20 5 JCBDLO Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000604031719 1067724400 /nfs/dbraw/zinc/72/44/00/1067724400.db2.gz AGWPVDNZXPPUOY-UHFFFAOYSA-N 1 2 469.545 0.729 20 5 JCBDLO O=[N+]([O-])c1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c(F)c1 ZINC000604031733 1067724334 /nfs/dbraw/zinc/72/43/34/1067724334.db2.gz DHKUITIYODKYRA-UHFFFAOYSA-N 1 2 473.508 0.559 20 5 JCBDLO CCNC(=O)C[N@H+]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)CC1 ZINC000604096275 1067725118 /nfs/dbraw/zinc/72/51/18/1067725118.db2.gz GCPJPWWFRILOAU-UHFFFAOYSA-N 1 2 495.602 0.974 20 5 JCBDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)CC1 ZINC000604096275 1067725112 /nfs/dbraw/zinc/72/51/12/1067725112.db2.gz GCPJPWWFRILOAU-UHFFFAOYSA-N 1 2 495.602 0.974 20 5 JCBDLO COc1ccc(CNC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1[N+](=O)[O-] ZINC000604105349 1067726879 /nfs/dbraw/zinc/72/68/79/1067726879.db2.gz MKDFUIOOTRUFIG-UHFFFAOYSA-N 1 2 478.531 0.950 20 5 JCBDLO CS(=O)(=O)c1ccc(NCCNC(=O)NCC[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 ZINC000604125476 1067728350 /nfs/dbraw/zinc/72/83/50/1067728350.db2.gz UZCRZUMEVAUQRY-UHFFFAOYSA-N 1 2 492.562 0.322 20 5 JCBDLO O=C(NCC[NH+]1CCN(c2ncccn2)CC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000604127587 1067728818 /nfs/dbraw/zinc/72/88/18/1067728818.db2.gz AQXDVRPXOYXYAM-UHFFFAOYSA-N 1 2 474.547 0.736 20 5 JCBDLO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC000604213632 1067736018 /nfs/dbraw/zinc/73/60/18/1067736018.db2.gz QYDHQPLLTFSWQM-UHFFFAOYSA-N 1 2 481.513 0.665 20 5 JCBDLO NC(=O)c1ccc(C[NH+]2CCN(C(=O)CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000604433585 1067744611 /nfs/dbraw/zinc/74/46/11/1067744611.db2.gz KLKHJSQHAQXICT-UHFFFAOYSA-N 1 2 475.527 0.707 20 5 JCBDLO O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000604437672 1067745557 /nfs/dbraw/zinc/74/55/57/1067745557.db2.gz GWFLDZFFYKDUSW-GOSISDBHSA-N 1 2 458.562 0.587 20 5 JCBDLO O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000604437673 1067745668 /nfs/dbraw/zinc/74/56/68/1067745668.db2.gz GWFLDZFFYKDUSW-SFHVURJKSA-N 1 2 458.562 0.587 20 5 JCBDLO NC(=O)c1ccc(C[NH+]2CCN(C(=O)CNC(=O)NCc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000604524552 1067748855 /nfs/dbraw/zinc/74/88/55/1067748855.db2.gz NRHZHRGSZSYSKH-UHFFFAOYSA-N 1 2 454.487 0.837 20 5 JCBDLO C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000604525158 1067748899 /nfs/dbraw/zinc/74/88/99/1067748899.db2.gz VOHAZGAQJDJCQW-INIZCTEOSA-N 1 2 454.487 0.963 20 5 JCBDLO 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0.158 20 5 JCBDLO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCC[N@@H+](CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000920450143 1068861892 /nfs/dbraw/zinc/86/18/92/1068861892.db2.gz OCSYCRLIXAZWFJ-UHFFFAOYSA-N 1 2 471.536 0.024 20 5 JCBDLO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCC[N@H+](CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000920450143 1068861876 /nfs/dbraw/zinc/86/18/76/1068861876.db2.gz OCSYCRLIXAZWFJ-UHFFFAOYSA-N 1 2 471.536 0.024 20 5 JCBDLO NC(=O)C[N@H+]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000920451473 1068862741 /nfs/dbraw/zinc/86/27/41/1068862741.db2.gz GTZMJACEWNEUKN-HNNXBMFYSA-N 1 2 453.521 0.015 20 5 JCBDLO NC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000920451473 1068862731 /nfs/dbraw/zinc/86/27/31/1068862731.db2.gz GTZMJACEWNEUKN-HNNXBMFYSA-N 1 2 453.521 0.015 20 5 JCBDLO NC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000920451475 1068862354 /nfs/dbraw/zinc/86/23/54/1068862354.db2.gz GTZMJACEWNEUKN-OAHLLOKOSA-N 1 2 453.521 0.015 20 5 JCBDLO NC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000920451475 1068862346 /nfs/dbraw/zinc/86/23/46/1068862346.db2.gz GTZMJACEWNEUKN-OAHLLOKOSA-N 1 2 453.521 0.015 20 5 JCBDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)COC(=O)CNc2ccccc2[N+](=O)[O-])CC1 ZINC000920602962 1068883027 /nfs/dbraw/zinc/88/30/27/1068883027.db2.gz JOURWFYHCVMVFH-UHFFFAOYSA-N 1 2 454.447 0.575 20 5 JCBDLO COc1ccc([N+](=O)[O-])c(C(=O)OCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c1 ZINC000920703599 1068916129 /nfs/dbraw/zinc/91/61/29/1068916129.db2.gz KUMXSBRYTFLKFH-UHFFFAOYSA-N 1 2 455.431 0.786 20 5 JCBDLO Cc1nc([N+](=O)[O-])cn1CCC(=O)OCC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000920906705 1068930234 /nfs/dbraw/zinc/93/02/34/1068930234.db2.gz FBTAUEUTXMTQLR-UHFFFAOYSA-N 1 2 457.451 0.059 20 5 JCBDLO COc1cc(OCC(=O)OCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)ccc1[N+](=O)[O-] ZINC000921108986 1068950605 /nfs/dbraw/zinc/95/06/05/1068950605.db2.gz CQFJWSLHYOCSPH-UHFFFAOYSA-N 1 2 485.457 0.551 20 5 JCBDLO NS(=O)(=O)c1ccc(NCC(=O)OCC(=O)N2CC[NH+](Cc3cccs3)CC2)c([N+](=O)[O-])c1 ZINC000926619901 1070431197 /nfs/dbraw/zinc/43/11/97/1070431197.db2.gz LBNVIYPGQFSCDE-UHFFFAOYSA-N 1 2 497.555 0.603 20 5 JCBDLO O=C(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC001136947554 1070381333 /nfs/dbraw/zinc/38/13/33/1070381333.db2.gz HMXUJAUJCMBJEI-CYBMUJFWSA-N 1 2 453.883 0.027 20 5 JCBDLO O=C(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC001136947557 1070381682 /nfs/dbraw/zinc/38/16/82/1070381682.db2.gz HMXUJAUJCMBJEI-ZDUSSCGKSA-N 1 2 453.883 0.027 20 5 JCBDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)[C@H](O)c2cccc([N+](=O)[O-])c2)CC3)CC1 ZINC001140377600 1071324297 /nfs/dbraw/zinc/32/42/97/1071324297.db2.gz HPOUCFKSKPTVQE-FOIQADDNSA-N 1 2 456.503 0.591 20 5 JCBDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)[C@H](O)c2cccc([N+](=O)[O-])c2)CC3)CC1 ZINC001140377601 1071323916 /nfs/dbraw/zinc/32/39/16/1071323916.db2.gz HPOUCFKSKPTVQE-MGPUTAFESA-N 1 2 456.503 0.591 20 5 JCBDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)[C@@H](O)c2cccc([N+](=O)[O-])c2)CC3)CC1 ZINC001140377603 1071324168 /nfs/dbraw/zinc/32/41/68/1071324168.db2.gz HPOUCFKSKPTVQE-QRWLVFNGSA-N 1 2 456.503 0.591 20 5 JCBDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)[C@@H](O)c2cccc([N+](=O)[O-])c2)CC3)CC1 ZINC001140377604 1071324136 /nfs/dbraw/zinc/32/41/36/1071324136.db2.gz HPOUCFKSKPTVQE-YWZLYKJASA-N 1 2 456.503 0.591 20 5 JCBDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CC3)CC1 ZINC001140384620 1071324527 /nfs/dbraw/zinc/32/45/27/1071324527.db2.gz RHQUHXVOAOONEH-CYBMUJFWSA-N 1 2 459.482 0.893 20 5 JCBDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CC3)CC1 ZINC001140384621 1071324860 /nfs/dbraw/zinc/32/48/60/1071324860.db2.gz RHQUHXVOAOONEH-ZDUSSCGKSA-N 1 2 459.482 0.893 20 5 JCBDLO CC(C)Nc1ccc(S(=O)(=O)NCC(=O)NC[C@H](C)[NH+]2CCN(C)CC2)cc1[N+](=O)[O-] ZINC001144227072 1070419501 /nfs/dbraw/zinc/41/95/01/1070419501.db2.gz RMXCTHBBGOKAIK-HNNXBMFYSA-N 1 2 456.569 0.446 20 5 JCBDLO CC(C)Nc1ccc(S(=O)(=O)NCC(=O)NC[C@@H](C)[NH+]2CCN(C)CC2)cc1[N+](=O)[O-] ZINC001144227074 1070419385 /nfs/dbraw/zinc/41/93/85/1070419385.db2.gz RMXCTHBBGOKAIK-OAHLLOKOSA-N 1 2 456.569 0.446 20 5 JCBDLO CCOC(=O)c1nc(Cl)nc(N2CCC3(CC2)C(=O)N(CCOC)CC[N@@H+]3C)c1[N+](=O)[O-] ZINC001164633824 719268761 /nfs/dbraw/zinc/26/87/61/719268761.db2.gz IGBLDVQXMWJFIT-UHFFFAOYSA-N 1 2 470.914 0.974 20 5 JCBDLO CCOC(=O)c1nc(Cl)nc(N2CCC3(CC2)C(=O)N(CCOC)CC[N@H+]3C)c1[N+](=O)[O-] ZINC001164633824 719268760 /nfs/dbraw/zinc/26/87/60/719268760.db2.gz IGBLDVQXMWJFIT-UHFFFAOYSA-N 1 2 470.914 0.974 20 5 JCBDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc(Cl)nc(C(=O)OC)c3[N+](=O)[O-])CC2)C1=O ZINC001164635385 719270304 /nfs/dbraw/zinc/27/03/04/719270304.db2.gz PTGILWVGJBGCLZ-UHFFFAOYSA-N 1 2 456.887 0.584 20 5 JCBDLO COCCN1CC[N@H+](C)C2(CCN(c3nc(Cl)nc(C(=O)OC)c3[N+](=O)[O-])CC2)C1=O ZINC001164635385 719270302 /nfs/dbraw/zinc/27/03/02/719270302.db2.gz PTGILWVGJBGCLZ-UHFFFAOYSA-N 1 2 456.887 0.584 20 5 JCBDLO CCOC(=O)c1nc(Cl)nc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)c1[N+](=O)[O-] ZINC001164701824 719933815 /nfs/dbraw/zinc/93/38/15/719933815.db2.gz CMPPQSRGNMZUMS-UHFFFAOYSA-N 1 2 492.924 0.899 20 5 JCBDLO COC(=O)c1nc(Cl)nc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)c1[N+](=O)[O-] ZINC001164704852 719939330 /nfs/dbraw/zinc/93/93/30/719939330.db2.gz UYGYFTMNSKNAFL-UHFFFAOYSA-N 1 2 478.897 0.509 20 5 JCBDLO CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)n1 ZINC001164708642 719937336 /nfs/dbraw/zinc/93/73/36/719937336.db2.gz OELWJTGIESNISY-UHFFFAOYSA-N 1 2 457.495 0.335 20 5 JCBDLO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CCc2c(C(=O)N3CC[NH+](C)CC3)nn(C)c2C1 ZINC001164708681 719914682 /nfs/dbraw/zinc/91/46/82/719914682.db2.gz GSYFMZDSRWZJNG-UHFFFAOYSA-N 1 2 457.491 0.850 20 5 JCBDLO CCOC(=O)c1ccnc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)c1[N+](=O)[O-] ZINC001164708801 719933099 /nfs/dbraw/zinc/93/30/99/719933099.db2.gz RJRSLWQRWNATGR-UHFFFAOYSA-N 1 2 457.491 0.850 20 5 JCBDLO CCOC(=O)c1nc(Cl)nc(N2CCC[C@]3(C2)COCC[N@@H+](CC(=O)NC)C3)c1[N+](=O)[O-] ZINC001164719330 720216895 /nfs/dbraw/zinc/21/68/95/720216895.db2.gz RRNCTWBYKVZALB-IBGZPJMESA-N 1 2 470.914 0.880 20 5 JCBDLO CCOC(=O)c1nc(Cl)nc(N2CCC[C@]3(C2)COCC[N@H+](CC(=O)NC)C3)c1[N+](=O)[O-] ZINC001164719330 720216890 /nfs/dbraw/zinc/21/68/90/720216890.db2.gz RRNCTWBYKVZALB-IBGZPJMESA-N 1 2 470.914 0.880 20 5 JCBDLO CCOC(=O)c1nc(Cl)nc(N2CCC[C@@]3(C2)COCC[N@@H+](CC(=O)NC)C3)c1[N+](=O)[O-] ZINC001164719331 720217335 /nfs/dbraw/zinc/21/73/35/720217335.db2.gz RRNCTWBYKVZALB-LJQANCHMSA-N 1 2 470.914 0.880 20 5 JCBDLO CCOC(=O)c1nc(Cl)nc(N2CCC[C@@]3(C2)COCC[N@H+](CC(=O)NC)C3)c1[N+](=O)[O-] ZINC001164719331 720217329 /nfs/dbraw/zinc/21/73/29/720217329.db2.gz RRNCTWBYKVZALB-LJQANCHMSA-N 1 2 470.914 0.880 20 5 JCBDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc(Cl)nc(C(=O)OC)c3[N+](=O)[O-])C2)C1 ZINC001164719966 720224452 /nfs/dbraw/zinc/22/44/52/720224452.db2.gz UYYIKCKJNQEETC-GOSISDBHSA-N 1 2 456.887 0.490 20 5 JCBDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc(Cl)nc(C(=O)OC)c3[N+](=O)[O-])C2)C1 ZINC001164719966 720224451 /nfs/dbraw/zinc/22/44/51/720224451.db2.gz UYYIKCKJNQEETC-GOSISDBHSA-N 1 2 456.887 0.490 20 5 JCBDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc(Cl)nc(C(=O)OC)c3[N+](=O)[O-])C2)C1 ZINC001164719976 720224781 /nfs/dbraw/zinc/22/47/81/720224781.db2.gz UYYIKCKJNQEETC-SFHVURJKSA-N 1 2 456.887 0.490 20 5 JCBDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc(Cl)nc(C(=O)OC)c3[N+](=O)[O-])C2)C1 ZINC001164719976 720224767 /nfs/dbraw/zinc/22/47/67/720224767.db2.gz UYYIKCKJNQEETC-SFHVURJKSA-N 1 2 456.887 0.490 20 5 JCBDLO COC(=O)c1cc([N+](=O)[O-])cnc1N1Cc2ncn(C)c2[C@H](COCC[NH+]2CCOCC2)C1 ZINC001164824077 720434763 /nfs/dbraw/zinc/43/47/63/720434763.db2.gz LRXDURMNYBPIAP-HNNXBMFYSA-N 1 2 460.491 0.963 20 5 JCBDLO COC(=O)c1cc([N+](=O)[O-])cnc1N1Cc2ncn(C)c2[C@@H](COCC[NH+]2CCOCC2)C1 ZINC001164824079 720434723 /nfs/dbraw/zinc/43/47/23/720434723.db2.gz LRXDURMNYBPIAP-OAHLLOKOSA-N 1 2 460.491 0.963 20 5 JCBDLO COC(=O)c1cnc(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)c([N+](=O)[O-])c1 ZINC001164825794 720442872 /nfs/dbraw/zinc/44/28/72/720442872.db2.gz UWXXLOCNZVSXQF-INIZCTEOSA-N 1 2 460.491 0.963 20 5 JCBDLO COC(=O)c1cnc(N2Cc3ncn(C)c3[C@@H](COCC[NH+]3CCOCC3)C2)c([N+](=O)[O-])c1 ZINC001164825800 720441839 /nfs/dbraw/zinc/44/18/39/720441839.db2.gz UWXXLOCNZVSXQF-MRXNPFEDSA-N 1 2 460.491 0.963 20 5 JCBDLO COC(=O)c1ccnc(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)c1[N+](=O)[O-] ZINC001164830850 720457994 /nfs/dbraw/zinc/45/79/94/720457994.db2.gz MSQZYVDTWZNVOG-HNNXBMFYSA-N 1 2 460.491 0.963 20 5 JCBDLO COC(=O)c1ccnc(N2Cc3ncn(C)c3[C@@H](COCC[NH+]3CCOCC3)C2)c1[N+](=O)[O-] ZINC001164830854 720457775 /nfs/dbraw/zinc/45/77/75/720457775.db2.gz MSQZYVDTWZNVOG-OAHLLOKOSA-N 1 2 460.491 0.963 20 5 JCBDLO COC(=O)c1ccc([N+](=O)[O-])c(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)n1 ZINC001164834835 720483362 /nfs/dbraw/zinc/48/33/62/720483362.db2.gz 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/nfs/dbraw/zinc/56/01/32/1069560132.db2.gz RYYMFVHEILUZLY-INIZCTEOSA-N 1 2 450.521 0.475 20 5 JCBDLO CCn1cc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](C)CC2)c([N+](=O)[O-])n1 ZINC001194859137 1069560202 /nfs/dbraw/zinc/56/02/02/1069560202.db2.gz RYYMFVHEILUZLY-MRXNPFEDSA-N 1 2 450.521 0.475 20 5 JCBDLO O=C(C[N@H+]1CCOC[C@H]1C1CCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001195438806 1069584978 /nfs/dbraw/zinc/58/49/78/1069584978.db2.gz GAVDNOWZACMECG-IBGZPJMESA-N 1 2 452.533 0.929 20 5 JCBDLO O=C(C[N@@H+]1CCOC[C@H]1C1CCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001195438806 1069584974 /nfs/dbraw/zinc/58/49/74/1069584974.db2.gz GAVDNOWZACMECG-IBGZPJMESA-N 1 2 452.533 0.929 20 5 JCBDLO O=C(C[N@H+]1CCOC[C@@H]1C1CCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001195438807 1069584800 /nfs/dbraw/zinc/58/48/00/1069584800.db2.gz GAVDNOWZACMECG-LJQANCHMSA-N 1 2 452.533 0.929 20 5 JCBDLO O=C(C[N@@H+]1CCOC[C@@H]1C1CCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001195438807 1069584796 /nfs/dbraw/zinc/58/47/96/1069584796.db2.gz GAVDNOWZACMECG-LJQANCHMSA-N 1 2 452.533 0.929 20 5 JCBDLO C[C@@]1(C2CC2)C[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CCO1 ZINC001196055379 1069612288 /nfs/dbraw/zinc/61/22/88/1069612288.db2.gz CEFMNFMQACMUHR-FQEVSTJZSA-N 1 2 452.533 0.929 20 5 JCBDLO C[C@@]1(C2CC2)C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CCO1 ZINC001196055379 1069612284 /nfs/dbraw/zinc/61/22/84/1069612284.db2.gz CEFMNFMQACMUHR-FQEVSTJZSA-N 1 2 452.533 0.929 20 5 JCBDLO C[C@]1(C2CC2)C[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CCO1 ZINC001196055380 1069612247 /nfs/dbraw/zinc/61/22/47/1069612247.db2.gz CEFMNFMQACMUHR-HXUWFJFHSA-N 1 2 452.533 0.929 20 5 JCBDLO C[C@]1(C2CC2)C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CCO1 ZINC001196055380 1069612236 /nfs/dbraw/zinc/61/22/36/1069612236.db2.gz CEFMNFMQACMUHR-HXUWFJFHSA-N 1 2 452.533 0.929 20 5 JCBDLO O=C(C[N@H+]1CCOC[C@H]1CC1CC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001198050987 1069723164 /nfs/dbraw/zinc/72/31/64/1069723164.db2.gz OSJBXLGRADPILH-GOSISDBHSA-N 1 2 452.533 0.929 20 5 JCBDLO O=C(C[N@@H+]1CCOC[C@H]1CC1CC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001198050987 1069723148 /nfs/dbraw/zinc/72/31/48/1069723148.db2.gz OSJBXLGRADPILH-GOSISDBHSA-N 1 2 452.533 0.929 20 5 JCBDLO O=C(C[N@H+]1CCOC[C@@H]1CC1CC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001198050989 1069723037 /nfs/dbraw/zinc/72/30/37/1069723037.db2.gz OSJBXLGRADPILH-SFHVURJKSA-N 1 2 452.533 0.929 20 5 JCBDLO O=C(C[N@@H+]1CCOC[C@@H]1CC1CC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001198050989 1069723023 /nfs/dbraw/zinc/72/30/23/1069723023.db2.gz OSJBXLGRADPILH-SFHVURJKSA-N 1 2 452.533 0.929 20 5 JCBDLO