smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(C[C@H](O)COc2cccc(C[NH2+]CCCOc3cccnc3)c2)CC1 ZINC000020600319 521687017 /nfs/dbraw/zinc/68/70/17/521687017.db2.gz PJJADSSMBNXNTO-QFIPXVFZSA-N 2 0 428.577 2.018 50 0 IEAARP COc1cc(C[NH2+]CCc2nc(C)cc(C)n2)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000012704103 522456707 /nfs/dbraw/zinc/45/67/07/522456707.db2.gz VCXBRXIXQXDZCM-HXUWFJFHSA-N 2 0 446.617 2.223 50 0 IEAARP COc1ccc(C[NH2+]CCN2CCCC2=O)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000012718791 524070468 /nfs/dbraw/zinc/07/04/68/524070468.db2.gz MCUQVJAYHBNGPH-QFIPXVFZSA-N 2 0 441.572 2.279 50 0 IEAARP COc1cccc(C[N@H+](C)Cc2ccc(OC)c(OC[C@@H](O)CN3CC[NH+](C)CC3)c2)c1 ZINC000022913104 525914011 /nfs/dbraw/zinc/91/40/11/525914011.db2.gz YPUFZWASGDXFNA-QFIPXVFZSA-N 2 0 443.588 2.323 50 0 IEAARP COc1cc(C[NH2+]CCN2CCOC2=O)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000011873197 556369384 /nfs/dbraw/zinc/36/93/84/556369384.db2.gz GESCTOBBSCDJHE-FQEVSTJZSA-N 2 0 435.565 2.241 50 0 IEAARP C[NH+](C)CCCN(CC1CC[NH+](C2Cc3ccccc3C2)CC1)C(=O)CCn1cncn1 ZINC000011879820 556372093 /nfs/dbraw/zinc/37/20/93/556372093.db2.gz ZVVPLSMJBLOWFM-UHFFFAOYSA-N 2 0 438.620 2.328 50 0 IEAARP CC[NH+]1CCN(C[C@H](O)COc2cccc(C[NH2+]CCc3nc(C)c(C)s3)c2)CC1 ZINC000019788476 556914080 /nfs/dbraw/zinc/91/40/80/556914080.db2.gz PWLPGLUSMKQMOR-NRFANRHFSA-N 2 0 432.634 2.469 50 0 IEAARP COc1ccc(C[NH2+]CCN2CCOCC2)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000020207897 556998375 /nfs/dbraw/zinc/99/83/75/556998375.db2.gz HXHZUFWPABFUDQ-JOCHJYFZSA-N 2 0 435.609 2.123 50 0 IEAARP C[NH+]1CCC2(CC1)NC(=O)N(CN1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)C2=O ZINC000022919219 557046331 /nfs/dbraw/zinc/04/63/31/557046331.db2.gz LRDUNNDYEZQTMW-UHFFFAOYSA-N 2 0 447.583 2.367 50 0 IEAARP COc1ccc(C[N@H+](C)CCc2ccccc2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000023359311 557087317 /nfs/dbraw/zinc/08/73/17/557087317.db2.gz ISKLANXTLSQWOW-QHCPKHFHSA-N 2 0 427.589 2.357 50 0 IEAARP C[NH+]1CCN(P2(N3CC[NH+](C)CC3)=NC(C(F)(F)F)=NC(C(F)(F)F)=N2)CC1 ZINC000013301318 557308861 /nfs/dbraw/zinc/30/88/61/557308861.db2.gz WIXOSXYTMXAUTQ-UHFFFAOYSA-N 2 0 433.341 2.363 50 0 IEAARP COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](C2CCC2)CC3)cc1 ZINC000014534461 568781504 /nfs/dbraw/zinc/78/15/04/568781504.db2.gz OGEPBRHZOYCDDD-UHFFFAOYSA-N 2 0 428.577 2.451 50 0 IEAARP CC[NH+](CC)CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Br)cc1 ZINC000035421556 520644913 /nfs/dbraw/zinc/64/49/13/520644913.db2.gz SLXSHAMSPKKWIV-UHFFFAOYSA-N 2 0 439.398 2.055 50 0 IEAARP CC[NH+](CC)C[C@@H](O)COc1cc(CN2CCN(c3cc[nH+]cc3)CC2)ccc1OC ZINC000012719072 520723070 /nfs/dbraw/zinc/72/30/70/520723070.db2.gz SQXPEUBSWGLYFH-JOCHJYFZSA-N 2 0 428.577 2.494 50 0 IEAARP COc1cc(C[NH2+]CCCc2scnc2C)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012570396 522449975 /nfs/dbraw/zinc/44/99/75/522449975.db2.gz ZUCLWFWRXJJECV-HXUWFJFHSA-N 2 0 449.617 2.379 50 0 IEAARP COc1ccc(C[NH2+]CCN2CCCC2=O)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000012718792 524070529 /nfs/dbraw/zinc/07/05/29/524070529.db2.gz MCUQVJAYHBNGPH-JOCHJYFZSA-N 2 0 441.572 2.279 50 0 IEAARP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(C[N@H+](C)CCC2CCOCC2)c1 ZINC000012432838 524973270 /nfs/dbraw/zinc/97/32/70/524973270.db2.gz CCRIVFAWAFFTAZ-JOCHJYFZSA-N 2 0 436.593 2.140 50 0 IEAARP COc1cccc(-n2c(CNC(=O)[C@@H]3CCCC[N@@H+]3C)nnc2SCC[NH+](C)C)c1 ZINC000012148736 525745710 /nfs/dbraw/zinc/74/57/10/525745710.db2.gz IPGRBFXRHZGBOE-SFHVURJKSA-N 2 0 432.594 2.030 50 0 IEAARP O=C(NCC[N@H+]1CCC[C@H](O)C1)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012308477 526312792 /nfs/dbraw/zinc/31/27/92/526312792.db2.gz JGSDATWOWVEXEJ-QFIPXVFZSA-N 2 0 438.572 2.312 50 0 IEAARP Cn1cc(C[NH+]2CCC(C(=O)NCCN3CC[NH+](C)CC3)CC2)c2cc(Cl)ccc21 ZINC000035562284 527197142 /nfs/dbraw/zinc/19/71/42/527197142.db2.gz ALWDFFJONQZSFI-UHFFFAOYSA-N 2 0 432.012 2.407 50 0 IEAARP COc1ccccc1C[NH2+]Cc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(OC)c1 ZINC000011813313 556356298 /nfs/dbraw/zinc/35/62/98/556356298.db2.gz XLTXVCJEUJGFER-OAQYLSRUSA-N 2 0 430.545 2.190 50 0 IEAARP COc1cc(C[NH2+]CCOc2cccnc2)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000011817330 556359643 /nfs/dbraw/zinc/35/96/43/556359643.db2.gz ZSVKRWIMIMHLPO-LJQANCHMSA-N 2 0 433.574 2.047 50 0 IEAARP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(C[NH2+]CCc2ccccc2F)c1 ZINC000015065732 556492687 /nfs/dbraw/zinc/49/26/87/556492687.db2.gz YZSDLWUKUHRYKB-NRFANRHFSA-N 2 0 432.536 2.363 50 0 IEAARP COc1ccccc1C[N@@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)c2cc[n+]([O-])cc2)C1 ZINC000011998527 556679665 /nfs/dbraw/zinc/67/96/65/556679665.db2.gz JMTODKMKQPJQNK-FQEVSTJZSA-N 2 0 426.561 2.245 50 0 IEAARP COc1ccccc1C[N@@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)c2cc[n+]([O-])cc2)C1 ZINC000011998524 556679697 /nfs/dbraw/zinc/67/96/97/556679697.db2.gz JMTODKMKQPJQNK-HXUWFJFHSA-N 2 0 426.561 2.245 50 0 IEAARP COCC[NH+]1CCN(Cc2ccc(OC[C@H](O)C[N@H+](C)C3CCCCC3)c(OC)c2)CC1 ZINC000023373283 568613560 /nfs/dbraw/zinc/61/35/60/568613560.db2.gz DBJCTWKIVYVCBC-HSZRJFAPSA-N 2 0 449.636 2.463 50 0 IEAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCc3cccc(C)n3)cc2OC)CC1 ZINC000022914305 521685357 /nfs/dbraw/zinc/68/53/57/521685357.db2.gz FAMMVDSZCBWDDA-HSZRJFAPSA-N 2 0 442.604 2.108 50 0 IEAARP COc1ccc(CNCc2cc(C(C)C)no2)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020539010 524072383 /nfs/dbraw/zinc/07/23/83/524072383.db2.gz CMLHZWHICCJQDQ-IBGZPJMESA-N 2 0 432.565 2.084 50 0 IEAARP O=C(c1nc2ccccn2c1C[N@H+]1CCC[C@H]1CO)N1CC[NH+](C2CCCCC2)CC1 ZINC000012316699 526918111 /nfs/dbraw/zinc/91/81/11/526918111.db2.gz SOLWKRUWCZXZBN-FQEVSTJZSA-N 2 0 425.577 2.382 50 0 IEAARP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(C[NH2+]CCc2ccccc2F)c1 ZINC000015065733 556492781 /nfs/dbraw/zinc/49/27/81/556492781.db2.gz YZSDLWUKUHRYKB-OAQYLSRUSA-N 2 0 432.536 2.363 50 0 IEAARP C[C@@H]1CN(C(=O)c2nc3sccn3c2C[NH2+]CCCCC[NH+]2CCOCC2)C[C@H](C)O1 ZINC000015075842 556499167 /nfs/dbraw/zinc/49/91/67/556499167.db2.gz RLJTUSPPQGODCM-HDICACEKSA-N 2 0 449.621 2.237 50 0 IEAARP CCOC(=O)N1CCC([NH2+]Cc2ccc(OC)cc2OC[C@@H](O)C[NH+]2CCCC2)CC1 ZINC000012595026 520932539 /nfs/dbraw/zinc/93/25/39/520932539.db2.gz AQNJUAQALMILSY-FQEVSTJZSA-N 2 0 435.565 2.241 50 0 IEAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH2+]Cc3cccc(OC)c3)cc2OC)CC1 ZINC000020776488 521687287 /nfs/dbraw/zinc/68/72/87/521687287.db2.gz HNRYTFFGTBLGRJ-QFIPXVFZSA-N 2 0 443.588 2.371 50 0 IEAARP COc1cc(C[N@H+](C)CC2CC[NH+](C)CC2)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000012582849 522349301 /nfs/dbraw/zinc/34/93/01/522349301.db2.gz RZHMBYXWBOOYMX-NRFANRHFSA-N 3 0 437.650 2.257 50 0 IEAARP COc1cc(C[NH2+]CCc2ccccc2F)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000020540051 522456886 /nfs/dbraw/zinc/45/68/86/522456886.db2.gz FMUNNCWHYJAAEP-OAQYLSRUSA-N 2 0 432.536 2.363 50 0 IEAARP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)Cc3cccnc3)cc2)CC1 ZINC000012198944 522917607 /nfs/dbraw/zinc/91/76/07/522917607.db2.gz GZZRCTUYOCYUHJ-QFIPXVFZSA-N 2 0 427.545 2.338 50 0 IEAARP C[N@@H+]1CCCCC[C@H]1C(=O)N1CCC([NH+]2CCC(C(=O)NCc3ccccn3)CC2)CC1 ZINC000012316014 523790575 /nfs/dbraw/zinc/79/05/75/523790575.db2.gz JHKMNJQNJBRQAM-QHCPKHFHSA-N 2 0 441.620 2.275 50 0 IEAARP COc1ccccc1C[N@@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)c2ccc[n+]([O-])c2)C1 ZINC000012303095 524449817 /nfs/dbraw/zinc/44/98/17/524449817.db2.gz ASCFAHRZDFUJEA-HXUWFJFHSA-N 2 0 426.561 2.245 50 0 IEAARP COc1cccc(C[N@H+](C)Cc2ccc(OC)c(OC[C@H](O)CN3CC[NH+](C)CC3)c2)c1 ZINC000022913108 525914479 /nfs/dbraw/zinc/91/44/79/525914479.db2.gz YPUFZWASGDXFNA-JOCHJYFZSA-N 2 0 443.588 2.323 50 0 IEAARP COc1ccccc1C[N@@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)CCC(=O)N(C)C)C1 ZINC000012027088 556388233 /nfs/dbraw/zinc/38/82/33/556388233.db2.gz KJYDACHVYUYOIH-FQEVSTJZSA-N 2 0 432.609 2.166 50 0 IEAARP CCOC[C@@H](O)CNC(=O)C1CC[NH+](C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000015064582 556492153 /nfs/dbraw/zinc/49/21/53/556492153.db2.gz UCEZJZLVNXYLQC-DEOSSOPVSA-N 2 0 431.621 2.309 50 0 IEAARP O=C(CN(C(=O)c1cccc(F)c1)C1CC[NH+](Cc2ccccc2)CC1)N1CC[NH2+]CC1 ZINC000096495047 556821463 /nfs/dbraw/zinc/82/14/63/556821463.db2.gz GQFFUMHWFGZHQP-UHFFFAOYSA-N 2 0 438.547 2.364 50 0 IEAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)Cc3ccncc3C)cc2OC)CC1 ZINC000023375398 557088846 /nfs/dbraw/zinc/08/88/46/557088846.db2.gz ZOMHTUKQFXNCRW-QHCPKHFHSA-N 2 0 442.604 2.408 50 0 IEAARP CC[NH+]1CCN(C[C@@H](O)COc2cccc(C[NH2+]CCc3ccccc3OC)c2)CC1 ZINC000095520533 557158006 /nfs/dbraw/zinc/15/80/06/557158006.db2.gz LOENTFYCBUDJLV-HSZRJFAPSA-N 2 0 427.589 2.405 50 0 IEAARP Cc1nc(C(=O)NCCN2CCC([NH+]3CCCCC3)CC2)c(C)n1C1CC[NH+](C)CC1 ZINC000065257285 569123393 /nfs/dbraw/zinc/12/33/93/569123393.db2.gz KFQNRFRXDHUEEB-UHFFFAOYSA-N 2 0 430.641 2.447 50 0 IEAARP COc1cc(C[NH2+]CCc2ccccc2F)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000020540049 522455697 /nfs/dbraw/zinc/45/56/97/522455697.db2.gz FMUNNCWHYJAAEP-NRFANRHFSA-N 2 0 432.536 2.363 50 0 IEAARP COc1ccccc1C[N@@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)CCN2CCOCC2)C1 ZINC000012300311 524447998 /nfs/dbraw/zinc/44/79/98/524447998.db2.gz ZCCSJASOCCYWMV-JOCHJYFZSA-N 2 0 446.636 2.020 50 0 IEAARP CCOC[C@H](O)CNC(=O)C1CC[NH+](C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000015064583 556492082 /nfs/dbraw/zinc/49/20/82/556492082.db2.gz UCEZJZLVNXYLQC-XMMPIXPASA-N 2 0 431.621 2.309 50 0 IEAARP C[NH+]1CCC(N2CCN(C(=O)c3cccc(N4CC[NH2+][C@H](c5ccccc5)C4)n3)CC2)CC1 ZINC000065256329 569123246 /nfs/dbraw/zinc/12/32/46/569123246.db2.gz FTRYJMMFEPJRCS-DEOSSOPVSA-N 2 0 448.615 2.085 50 0 IEAARP Cc1ccc(S(=O)(=O)NC(=[NH2+])NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1C ZINC000013366806 569289918 /nfs/dbraw/zinc/28/99/18/569289918.db2.gz QAXXCIHWEKDBFH-UHFFFAOYSA-N 2 0 447.580 2.458 50 0 IEAARP O=C1C[C@H]([NH2+]C2CCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C3CCCC3)C2=O)cc1 ZINC000013388257 569315317 /nfs/dbraw/zinc/31/53/17/569315317.db2.gz IEWZFJUOTRWATK-PMACEKPBSA-N 2 0 438.528 2.015 50 0 IEAARP COc1ccc(C[NH2+]CCc2cccc(C)n2)cc1OC[C@H](O)CN1CCC[N@H+](C)CC1 ZINC000019840606 569330347 /nfs/dbraw/zinc/33/03/47/569330347.db2.gz QHHVGGXFTFWWLW-HSZRJFAPSA-N 2 0 442.604 2.108 50 0 IEAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3cc(C)ccc3C)C[C@H]2C(=O)NCCOC)CC1 ZINC000023374232 519844433 /nfs/dbraw/zinc/84/44/33/519844433.db2.gz BVWCHTYISFDPHC-UPVQGACJSA-N 2 0 430.637 2.473 50 0 IEAARP CC[NH+]1CCN(CCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(OC)cc34)CC2)CC1 ZINC000035562268 521682380 /nfs/dbraw/zinc/68/23/80/521682380.db2.gz VJWIXTDFVCHDNH-UHFFFAOYSA-N 2 0 441.620 2.153 50 0 IEAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCc3ccccc3)cc2OC)CC1 ZINC000020540396 521685212 /nfs/dbraw/zinc/68/52/12/521685212.db2.gz YSZIXWPMLLUXJE-HSZRJFAPSA-N 2 0 427.589 2.405 50 0 IEAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH2+]CCc3ccccc3)cc2OC)CC1 ZINC000020540398 521687235 /nfs/dbraw/zinc/68/72/35/521687235.db2.gz YSZIXWPMLLUXJE-QHCPKHFHSA-N 2 0 427.589 2.405 50 0 IEAARP COc1ccc(C[N@@H+]2CCCN(c3ncccn3)CC2)c(OC[C@@H](O)C[NH+]2CCCC2)c1 ZINC000012713366 524027773 /nfs/dbraw/zinc/02/77/73/524027773.db2.gz BYTDNZSSXVDOQE-NRFANRHFSA-N 2 0 441.576 2.033 50 0 IEAARP O=C(NCC[N@H+]1CCC[C@@H](O)C1)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012308476 526312655 /nfs/dbraw/zinc/31/26/55/526312655.db2.gz JGSDATWOWVEXEJ-JOCHJYFZSA-N 2 0 438.572 2.312 50 0 IEAARP CCCCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCC2)cc1 ZINC000045966559 556688886 /nfs/dbraw/zinc/68/88/86/556688886.db2.gz CPIVJTQSELOQFC-UHFFFAOYSA-N 2 0 430.593 2.225 50 0 IEAARP CCCCNC(=O)[C@@H]1C[C@H](CN2CC[NH+](C)CC2)C[N@H+](Cc2ccc(OC)c(OC)c2)C1 ZINC000023354009 557086654 /nfs/dbraw/zinc/08/66/54/557086654.db2.gz IMZKWMBCAICOPI-FGZHOGPDSA-N 2 0 446.636 2.306 50 0 IEAARP COc1ccc(C[N@H+](C)CCc2ccccc2)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000023359313 557087344 /nfs/dbraw/zinc/08/73/44/557087344.db2.gz ISKLANXTLSQWOW-HSZRJFAPSA-N 2 0 427.589 2.357 50 0 IEAARP CC[NH+]1CCN(C[C@H](O)COc2cccc(C[NH2+]CCc3ccccc3OC)c2)CC1 ZINC000095520532 557157904 /nfs/dbraw/zinc/15/79/04/557157904.db2.gz LOENTFYCBUDJLV-QHCPKHFHSA-N 2 0 427.589 2.405 50 0 IEAARP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000027738220 569587310 /nfs/dbraw/zinc/58/73/10/569587310.db2.gz ZNHUFUZDUQRKBB-YADHBBJMSA-N 2 0 446.555 2.096 50 0 IEAARP COc1cc(C[N@H+](C)CC2CC[NH+](C)CC2)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000012582857 522350787 /nfs/dbraw/zinc/35/07/87/522350787.db2.gz RZHMBYXWBOOYMX-OAQYLSRUSA-N 3 0 437.650 2.257 50 0 IEAARP COc1cc(C[NH2+]Cc2ccc(F)c(F)c2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012442690 522463179 /nfs/dbraw/zinc/46/31/79/522463179.db2.gz QBLHZQXTHHVEDM-LJQANCHMSA-N 2 0 436.499 2.460 50 0 IEAARP C[N@@H+]1CCCCC[C@@H]1C(=O)N1CCC([NH+]2CCC(C(=O)NCc3ccccn3)CC2)CC1 ZINC000012316013 523791289 /nfs/dbraw/zinc/79/12/89/523791289.db2.gz JHKMNJQNJBRQAM-HSZRJFAPSA-N 2 0 441.620 2.275 50 0 IEAARP COc1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000012194470 524022976 /nfs/dbraw/zinc/02/29/76/524022976.db2.gz ZQWIXFXMDZLLJU-QFIPXVFZSA-N 2 0 441.572 2.264 50 0 IEAARP C[NH+](C)CCCN(CC1CC[NH+](C2Cc3ccccc3C2)CC1)C(=O)CN1CCOC1=O ZINC000012200325 524053278 /nfs/dbraw/zinc/05/32/78/524053278.db2.gz PYXZJKBVZAFVRU-UHFFFAOYSA-N 2 0 442.604 2.098 50 0 IEAARP COc1ccc(C[NH2+]CCCc2ccccc2)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020540993 524070270 /nfs/dbraw/zinc/07/02/70/524070270.db2.gz BIJOSBGKKNWQFP-HSZRJFAPSA-N 2 0 427.589 2.405 50 0 IEAARP O[C@H](COc1ccccc1C[NH2+]Cc1ccccc1-n1cncn1)C[NH+]1CCSCC1 ZINC000012022597 556387103 /nfs/dbraw/zinc/38/71/03/556387103.db2.gz MXOCHQDFWPYYFM-NRFANRHFSA-N 2 0 439.585 2.346 50 0 IEAARP COC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(CCC[NH+](C)C)C(=O)N2CCc1ccccc1 ZINC000014745006 556440720 /nfs/dbraw/zinc/44/07/20/556440720.db2.gz ILWPYRWSPMMRAH-HXUWFJFHSA-N 2 0 430.593 2.315 50 0 IEAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000045966798 556689063 /nfs/dbraw/zinc/68/90/63/556689063.db2.gz AWIFDIMYPSNSHB-LJQANCHMSA-N 2 0 440.510 2.454 50 0 IEAARP COc1ccc(C[NH2+]CCN2CCOCC2)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000020207892 556998183 /nfs/dbraw/zinc/99/81/83/556998183.db2.gz HXHZUFWPABFUDQ-QFIPXVFZSA-N 2 0 435.609 2.123 50 0 IEAARP CC[NH+]1CCN(c2cc(C)nc3nc(CN4CC[NH+](C5CCCCC5)CC4)nn32)CC1 ZINC000065311644 569133479 /nfs/dbraw/zinc/13/34/79/569133479.db2.gz TYEHWKVXQXIHSN-UHFFFAOYSA-N 2 0 426.613 2.025 50 0 IEAARP COc1cc(C[NH2+]CCCc2scnc2C)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012570391 522450903 /nfs/dbraw/zinc/45/09/03/522450903.db2.gz ZUCLWFWRXJJECV-FQEVSTJZSA-N 2 0 449.617 2.379 50 0 IEAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)Cc3cccnc3)cc2)CC1 ZINC000012198938 522916553 /nfs/dbraw/zinc/91/65/53/522916553.db2.gz GZZRCTUYOCYUHJ-JOCHJYFZSA-N 2 0 427.545 2.338 50 0 IEAARP COc1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc1C ZINC000012204418 524039597 /nfs/dbraw/zinc/03/95/97/524039597.db2.gz GVNMZJNUOYSVHD-GOSISDBHSA-N 2 0 440.592 2.172 50 0 IEAARP CN(CC[NH+](C)C)C(=O)c1cccc(OC2CCN(C(=O)[C@@H]3CCCC[N@@H+]3C)CC2)c1 ZINC000020779394 524061087 /nfs/dbraw/zinc/06/10/87/524061087.db2.gz CDEVMLBMEAPTPY-QFIPXVFZSA-N 2 0 430.593 2.174 50 0 IEAARP COc1cccc(CC[NH2+]Cc2ccc(OC[C@H](O)C[NH+]3CCC(O)CC3)c(OC)c2)c1 ZINC000012300423 525900672 /nfs/dbraw/zinc/90/06/72/525900672.db2.gz OICDOIVMMNXDPB-JOCHJYFZSA-N 2 0 444.572 2.233 50 0 IEAARP COC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(CCC[NH+](C)C)C(=O)N2CCc1ccccc1 ZINC000014745007 556440713 /nfs/dbraw/zinc/44/07/13/556440713.db2.gz ILWPYRWSPMMRAH-FQEVSTJZSA-N 2 0 430.593 2.315 50 0 IEAARP C[NH+](C)CCNC(=O)[C@@H]1C[C@H](CN2CCOCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014748855 556442402 /nfs/dbraw/zinc/44/24/02/556442402.db2.gz FUJREFNYDIBKRH-RCZVLFRGSA-N 2 0 438.616 2.288 50 0 IEAARP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCCCCC1 ZINC000085875664 568838202 /nfs/dbraw/zinc/83/82/02/568838202.db2.gz HSOIAQSJLYVVJJ-MOPGFXCFSA-N 2 0 438.572 2.248 50 0 biogenic IEAARP CCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@H]2C)cc1 ZINC000035422031 520891209 /nfs/dbraw/zinc/89/12/09/520891209.db2.gz ZBQBVLAFFQYDTB-HXUWFJFHSA-N 2 0 430.593 2.224 50 0 IEAARP COc1cc(C[NH2+]CCN2CCOC2=O)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012763360 522449942 /nfs/dbraw/zinc/44/99/42/522449942.db2.gz YVMNGWWWRMQHPX-FQEVSTJZSA-N 2 0 435.565 2.243 50 0 IEAARP COc1ccc(C[N@H+](C)Cc2ccncc2C)cc1OC[C@H](O)CN1CCC[NH+](C)CC1 ZINC000020514256 524005342 /nfs/dbraw/zinc/00/53/42/524005342.db2.gz OCJJHKZUNLPZTP-HSZRJFAPSA-N 2 0 442.604 2.408 50 0 IEAARP COc1ccc(C[NH2+]CCN2CCC(O)CC2)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000023375541 524070512 /nfs/dbraw/zinc/07/05/12/524070512.db2.gz BXQDNSJYZMEIIO-QHCPKHFHSA-N 2 0 449.636 2.247 50 0 IEAARP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(C[NH2+]C2Cc3ccccc3C2)c1 ZINC000020451085 524972031 /nfs/dbraw/zinc/97/20/31/524972031.db2.gz NOFRZTNAGBWGCD-HSZRJFAPSA-N 2 0 426.557 2.149 50 0 IEAARP COc1ccc(C[NH2+]CCN2CCC(O)CC2)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000023375543 557088608 /nfs/dbraw/zinc/08/86/08/557088608.db2.gz BXQDNSJYZMEIIO-HSZRJFAPSA-N 2 0 449.636 2.247 50 0 IEAARP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000027738213 557271823 /nfs/dbraw/zinc/27/18/23/557271823.db2.gz ZNHUFUZDUQRKBB-VXKWHMMOSA-N 2 0 446.555 2.096 50 0 in-vitro IEAARP CC[N@H+](Cc1ccncc1)Cc1ccc(OC[C@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000023374952 568614023 /nfs/dbraw/zinc/61/40/23/568614023.db2.gz LWZRSPWMTLHRAK-HSZRJFAPSA-N 2 0 442.604 2.490 50 0 IEAARP COc1ccc(C[NH2+]CCc2cccc(C)n2)cc1OC[C@@H](O)CN1CCC[N@H+](C)CC1 ZINC000019840602 569330330 /nfs/dbraw/zinc/33/03/30/569330330.db2.gz QHHVGGXFTFWWLW-QHCPKHFHSA-N 2 0 442.604 2.108 50 0 IEAARP CCC[NH+]1CCN(C2CC[NH+](C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)CC1 ZINC000095457109 569368946 /nfs/dbraw/zinc/36/89/46/569368946.db2.gz HCKHZTRECKCJEG-UHFFFAOYSA-N 2 0 440.679 2.393 50 0 IEAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3c(F)cccc3F)C[C@H]2C(=O)NCCOC)CC1 ZINC000020601750 519844745 /nfs/dbraw/zinc/84/47/45/519844745.db2.gz WJRLBHFZNJROGE-JTSKRJEESA-N 2 0 438.563 2.134 50 0 IEAARP CCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000035422030 520891953 /nfs/dbraw/zinc/89/19/53/520891953.db2.gz ZBQBVLAFFQYDTB-FQEVSTJZSA-N 2 0 430.593 2.224 50 0 IEAARP CCOc1ccc(C(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000035422003 520893784 /nfs/dbraw/zinc/89/37/84/520893784.db2.gz ZICRSGCVBOGDSX-UHFFFAOYSA-N 2 0 430.593 2.225 50 0 IEAARP CCOC(=O)N1CCC([NH2+]Cc2ccc(OC)cc2OC[C@H](O)C[NH+]2CCCC2)CC1 ZINC000012595031 520931058 /nfs/dbraw/zinc/93/10/58/520931058.db2.gz AQNJUAQALMILSY-HXUWFJFHSA-N 2 0 435.565 2.241 50 0 IEAARP COc1ccccc1C[N@@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)CCN2CCOCC2)C1 ZINC000012300312 524450074 /nfs/dbraw/zinc/45/00/74/524450074.db2.gz ZCCSJASOCCYWMV-QFIPXVFZSA-N 2 0 446.636 2.020 50 0 IEAARP CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CC[NH+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014535722 556423183 /nfs/dbraw/zinc/42/31/83/556423183.db2.gz UDICZMKOBCESMD-UHFFFAOYSA-N 2 0 436.940 2.249 50 0 IEAARP O=C1C[C@@H]([NH2+]C2CCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCCC3)C2=O)cc1 ZINC000100580998 556627376 /nfs/dbraw/zinc/62/73/76/556627376.db2.gz IEWZFJUOTRWATK-WOJBJXKFSA-N 2 0 438.528 2.015 50 0 IEAARP CC[NH+](CC)CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000045966634 556688784 /nfs/dbraw/zinc/68/87/84/556688784.db2.gz IIOSSDBRLDLEHY-UHFFFAOYSA-N 2 0 428.499 2.311 50 0 IEAARP CC1CC[NH+](Cc2c(O)c(=O)cc(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2C)CC1 ZINC000085877053 568838532 /nfs/dbraw/zinc/83/85/32/568838532.db2.gz RRJHGBUWGMKKPK-MOPGFXCFSA-N 2 0 438.572 2.104 50 0 biogenic IEAARP CC[NH+]1CCN(Cc2ccc(NC(=O)CCc3nc(C4=CC[N@H+](C)CC4)no3)cc2)CC1 ZINC000020467439 521688267 /nfs/dbraw/zinc/68/82/67/521688267.db2.gz PQZHMHVBCUGAGO-UHFFFAOYSA-N 2 0 438.576 2.497 50 0 IEAARP CC[NH+](CC)C[C@@H](O)COc1ccc(C[NH2+]CCCCC[NH+]2CCOCC2)cc1OC ZINC000011816118 556358644 /nfs/dbraw/zinc/35/86/44/556358644.db2.gz SOYBIPQUXUYJCB-JOCHJYFZSA-N 3 0 437.625 2.369 50 0 IEAARP C[NH+]1CCC(N2CCN(C(=O)c3ccnc(N4CC[NH2+][C@@H](c5ccccc5)C4)c3)CC2)CC1 ZINC000065255996 569123046 /nfs/dbraw/zinc/12/30/46/569123046.db2.gz SELORAQCWSPRQA-XMMPIXPASA-N 2 0 448.615 2.085 50 0 IEAARP Cc1cnn([C@@H]2CC[N@H+](Cc3ccccc3)C2)c1NC(=O)C(=O)NCC(C)(C)[NH+](C)C ZINC000170591528 569140795 /nfs/dbraw/zinc/14/07/95/569140795.db2.gz BMHMHWFHDBVMTE-LJQANCHMSA-N 2 0 426.565 2.033 50 0 IEAARP COc1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc1C ZINC000012204423 524039826 /nfs/dbraw/zinc/03/98/26/524039826.db2.gz GVNMZJNUOYSVHD-SFHVURJKSA-N 2 0 440.592 2.172 50 0 IEAARP COc1ccc(C[N@@H+]2C[C@@H](CN3CC[NH+](C)CC3)C[C@@H](C(=O)NCC(C)C)C2)cc1OC ZINC000023354034 557086643 /nfs/dbraw/zinc/08/66/43/557086643.db2.gz BIMFEZWMWLZNBA-FGZHOGPDSA-N 2 0 446.636 2.162 50 0 IEAARP O=c1n(C[C@H](O)C[NH+]2CCCCCC2)c2ccccc2n1C[C@@H](O)C[NH+]1CCCCCC1 ZINC000008926104 569487242 /nfs/dbraw/zinc/48/72/42/569487242.db2.gz BSUSMYWZSLCNQN-SZPZYZBQSA-N 2 0 444.620 2.277 50 0 IEAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)CCC3CCOCC3)cc2OC)CC1 ZINC000022913249 521684871 /nfs/dbraw/zinc/68/48/71/521684871.db2.gz KNYOGJHNPOEOSG-HSZRJFAPSA-N 2 0 449.636 2.321 50 0 IEAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)CCC3CCOCC3)cc2OC)CC1 ZINC000022913253 521686756 /nfs/dbraw/zinc/68/67/56/521686756.db2.gz KNYOGJHNPOEOSG-QHCPKHFHSA-N 2 0 449.636 2.321 50 0 IEAARP C[NH+](C)CCN(C[C@H]1CCC[N@H+](Cc2ccccc2F)C1)C(=O)CCN1CCCC1=O ZINC000012457760 521749473 /nfs/dbraw/zinc/74/94/73/521749473.db2.gz XWNBZNJRIQEWGX-FQEVSTJZSA-N 2 0 432.584 2.440 50 0 IEAARP COc1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000012194478 524022818 /nfs/dbraw/zinc/02/28/18/524022818.db2.gz ZQWIXFXMDZLLJU-JOCHJYFZSA-N 2 0 441.572 2.264 50 0 IEAARP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(C[NH2+]C2Cc3ccccc3C2)c1 ZINC000020451083 524967697 /nfs/dbraw/zinc/96/76/97/524967697.db2.gz NOFRZTNAGBWGCD-QHCPKHFHSA-N 2 0 426.557 2.149 50 0 IEAARP Cc1ccc(S(=O)(=O)NC(=[NH2+])NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020857140 525562371 /nfs/dbraw/zinc/56/23/71/525562371.db2.gz AZRAEDRUKSAJJT-UHFFFAOYSA-N 2 0 433.553 2.149 50 0 IEAARP COc1cccc(-n2c(CNC(=O)[C@H]3CCCC[N@@H+]3C)nnc2SCC[NH+](C)C)c1 ZINC000012148737 525746281 /nfs/dbraw/zinc/74/62/81/525746281.db2.gz IPGRBFXRHZGBOE-GOSISDBHSA-N 2 0 432.594 2.030 50 0 IEAARP COc1cccc(CC[NH2+]Cc2ccc(OC[C@@H](O)C[NH+]3CCC(O)CC3)c(OC)c2)c1 ZINC000012300421 525901835 /nfs/dbraw/zinc/90/18/35/525901835.db2.gz OICDOIVMMNXDPB-QFIPXVFZSA-N 2 0 444.572 2.233 50 0 IEAARP CC(C)Cc1ccc(C[N@H+]2CCc3nnc(CNC(=O)[C@H]4CCC[NH+](C)C4)n3CC2)cc1 ZINC000012001683 556385923 /nfs/dbraw/zinc/38/59/23/556385923.db2.gz XEJZIHAKVNGYNC-QFIPXVFZSA-N 2 0 438.620 2.493 50 0 IEAARP CCn1c2c(C(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)cnn2c(=O)c2c1CC[NH2+]C2 ZINC000064966204 569001156 /nfs/dbraw/zinc/00/11/56/569001156.db2.gz WACQUDPGRRLTOR-UHFFFAOYSA-N 2 0 434.544 2.400 50 0 IEAARP O=C1C[C@@H]([NH2+]C2CCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C3CCCC3)C2=O)cc1 ZINC000008412373 569464106 /nfs/dbraw/zinc/46/41/06/569464106.db2.gz IEWZFJUOTRWATK-BGYRXZFFSA-N 2 0 438.528 2.015 50 0 IEAARP NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000027738228 569587312 /nfs/dbraw/zinc/58/73/12/569587312.db2.gz ZNHUFUZDUQRKBB-FCHUYYIVSA-N 2 0 446.555 2.096 50 0 IEAARP C[NH+](C)CCN(C[C@@H]1CCC[N@H+](Cc2ccccc2F)C1)C(=O)CCN1CCCC1=O ZINC000012457759 521748315 /nfs/dbraw/zinc/74/83/15/521748315.db2.gz XWNBZNJRIQEWGX-HXUWFJFHSA-N 2 0 432.584 2.440 50 0 IEAARP COc1cc(C[NH2+]CCN2CCOC2=O)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012763367 522449914 /nfs/dbraw/zinc/44/99/14/522449914.db2.gz YVMNGWWWRMQHPX-HXUWFJFHSA-N 2 0 435.565 2.243 50 0 IEAARP COc1ccc(CNCc2cc(C(C)C)no2)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020539012 524072414 /nfs/dbraw/zinc/07/24/14/524072414.db2.gz CMLHZWHICCJQDQ-LJQANCHMSA-N 2 0 432.565 2.084 50 0 IEAARP COc1ccccc1C[N@@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)c2ccc[n+]([O-])c2)C1 ZINC000012303097 524449046 /nfs/dbraw/zinc/44/90/46/524449046.db2.gz ASCFAHRZDFUJEA-FQEVSTJZSA-N 2 0 426.561 2.245 50 0 IEAARP Cc1ccc(S(=O)(=O)NC(=[NH2+])NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)c(C)c1 ZINC000020857215 525561599 /nfs/dbraw/zinc/56/15/99/525561599.db2.gz JAFSZGZERDJZLS-UHFFFAOYSA-N 2 0 447.580 2.458 50 0 IEAARP COc1ccccc1C[NH2+]Cc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(OC)c1 ZINC000011813315 556356436 /nfs/dbraw/zinc/35/64/36/556356436.db2.gz XLTXVCJEUJGFER-NRFANRHFSA-N 2 0 430.545 2.190 50 0 IEAARP COc1cc(C[NH2+]CCOc2cccnc2)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000011817329 556359469 /nfs/dbraw/zinc/35/94/69/556359469.db2.gz ZSVKRWIMIMHLPO-IBGZPJMESA-N 2 0 433.574 2.047 50 0 IEAARP Cn1c2ccc(C[NH2+]Cc3ccccc3OC[C@H](O)C[NH+]3CCCCC3)cc2n(C)c1=O ZINC000014952651 556461198 /nfs/dbraw/zinc/46/11/98/556461198.db2.gz NYDHWBLBGHDGJE-OAQYLSRUSA-N 2 0 438.572 2.392 50 0 IEAARP O=c1n(C[C@H](O)C[NH+]2CCCCCC2)c2ccccc2n1C[C@H](O)C[NH+]1CCCCCC1 ZINC000013511416 556510292 /nfs/dbraw/zinc/51/02/92/556510292.db2.gz BSUSMYWZSLCNQN-FGZHOGPDSA-N 2 0 444.620 2.277 50 0 IEAARP CC[NH+]1CCN(C[C@@H](O)COc2cccc(C[NH2+]CCc3nc(C)c(C)s3)c2)CC1 ZINC000019788473 556914212 /nfs/dbraw/zinc/91/42/12/556914212.db2.gz PWLPGLUSMKQMOR-OAQYLSRUSA-N 2 0 432.634 2.469 50 0 IEAARP CC[NH+]1CCN(CC(=O)N2CCC[C@@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2)CC1 ZINC000020210692 556998688 /nfs/dbraw/zinc/99/86/88/556998688.db2.gz RNEMCKQODVQZJK-JOCHJYFZSA-N 2 0 434.028 2.091 50 0 IEAARP O=c1n(C[C@@H](O)C[NH+]2CCCCCC2)c2ccccc2n1C[C@@H](O)C[NH+]1CCCCCC1 ZINC000008926105 569487250 /nfs/dbraw/zinc/48/72/50/569487250.db2.gz BSUSMYWZSLCNQN-VXKWHMMOSA-N 2 0 444.620 2.277 50 0 IEAARP CC[NH+](CC)C[C@H](O)COc1cc(CN2CCN(c3cc[nH+]cc3)CC2)ccc1OC ZINC000012719073 520737605 /nfs/dbraw/zinc/73/76/05/520737605.db2.gz SQXPEUBSWGLYFH-QFIPXVFZSA-N 2 0 428.577 2.494 50 0 IEAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH2+]Cc3cccc(OC)c3)cc2OC)CC1 ZINC000020776485 521684512 /nfs/dbraw/zinc/68/45/12/521684512.db2.gz HNRYTFFGTBLGRJ-JOCHJYFZSA-N 2 0 443.588 2.371 50 0 IEAARP CC[NH+]1CCN(C[C@@H](O)COc2cccc(C[NH2+]CCCOc3cccnc3)c2)CC1 ZINC000020600318 521685400 /nfs/dbraw/zinc/68/54/00/521685400.db2.gz PJJADSSMBNXNTO-JOCHJYFZSA-N 2 0 428.577 2.018 50 0 IEAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH2+]CCc3cccc(C)n3)cc2OC)CC1 ZINC000022914312 521686591 /nfs/dbraw/zinc/68/65/91/521686591.db2.gz FAMMVDSZCBWDDA-QHCPKHFHSA-N 2 0 442.604 2.108 50 0 IEAARP COc1cc(C[NH2+]CCc2nc(C)cc(C)n2)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000012704096 522456244 /nfs/dbraw/zinc/45/62/44/522456244.db2.gz VCXBRXIXQXDZCM-FQEVSTJZSA-N 2 0 446.617 2.223 50 0 IEAARP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(C[N@H+](C)CCC2CCOCC2)c1 ZINC000012432837 524968590 /nfs/dbraw/zinc/96/85/90/524968590.db2.gz CCRIVFAWAFFTAZ-QFIPXVFZSA-N 2 0 436.593 2.140 50 0 IEAARP CC[NH+](CC)C[C@H](O)COc1ccc(C[NH2+]CCCCC[NH+]2CCOCC2)cc1OC ZINC000011816117 556358763 /nfs/dbraw/zinc/35/87/63/556358763.db2.gz SOYBIPQUXUYJCB-QFIPXVFZSA-N 3 0 437.625 2.369 50 0 IEAARP CC(C)Cc1ccc(C[N@H+]2CCc3nnc(CNC(=O)[C@@H]4CCC[NH+](C)C4)n3CC2)cc1 ZINC000012001676 556385907 /nfs/dbraw/zinc/38/59/07/556385907.db2.gz XEJZIHAKVNGYNC-JOCHJYFZSA-N 2 0 438.620 2.493 50 0 IEAARP COc1ccccc1C[N@@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)CCC(=O)N(C)C)C1 ZINC000012027080 556388226 /nfs/dbraw/zinc/38/82/26/556388226.db2.gz KJYDACHVYUYOIH-HXUWFJFHSA-N 2 0 432.609 2.166 50 0 IEAARP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCC[NH+](C)C)C[N@@H+](Cc3ccncc3)C2)cn1 ZINC000014531979 556420980 /nfs/dbraw/zinc/42/09/80/556420980.db2.gz AUEPTXZUCYDAGA-FCHUYYIVSA-N 2 0 425.577 2.370 50 0 IEAARP CC[NH+]1CCN(CC(=O)N2CCC[C@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2)CC1 ZINC000020210696 556998698 /nfs/dbraw/zinc/99/86/98/556998698.db2.gz RNEMCKQODVQZJK-QFIPXVFZSA-N 2 0 434.028 2.091 50 0 IEAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)Cc3ccncc3C)cc2OC)CC1 ZINC000023375396 557088647 /nfs/dbraw/zinc/08/86/47/557088647.db2.gz ZOMHTUKQFXNCRW-HSZRJFAPSA-N 2 0 442.604 2.408 50 0 IEAARP CC[N@H+](Cc1ccncc1)Cc1ccc(OC[C@@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000023374953 568614003 /nfs/dbraw/zinc/61/40/03/568614003.db2.gz LWZRSPWMTLHRAK-QHCPKHFHSA-N 2 0 442.604 2.490 50 0 IEAARP C[NH+]1CCC(N2CCN(C(=O)c3ccc(N4CC[NH2+][C@@H](c5ccccc5)C4)nc3)CC2)CC1 ZINC000065256161 569123200 /nfs/dbraw/zinc/12/32/00/569123200.db2.gz LDJONDMODZOCKH-XMMPIXPASA-N 2 0 448.615 2.085 50 0 IEAARP COc1cc(C[NH2+]Cc2ccc(F)c(F)c2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012442687 522465790 /nfs/dbraw/zinc/46/57/90/522465790.db2.gz QBLHZQXTHHVEDM-IBGZPJMESA-N 2 0 436.499 2.460 50 0 IEAARP COc1ccc(C[N@H+](C)Cc2ccncc2C)cc1OC[C@@H](O)CN1CCC[NH+](C)CC1 ZINC000020514252 524005694 /nfs/dbraw/zinc/00/56/94/524005694.db2.gz OCJJHKZUNLPZTP-QHCPKHFHSA-N 2 0 442.604 2.408 50 0 IEAARP CN(CC[NH+](C)C)C(=O)c1cccc(OC2CCN(C(=O)[C@H]3CCCC[N@@H+]3C)CC2)c1 ZINC000020779398 524061391 /nfs/dbraw/zinc/06/13/91/524061391.db2.gz CDEVMLBMEAPTPY-JOCHJYFZSA-N 2 0 430.593 2.174 50 0 IEAARP COc1ccc(C[NH2+]CCCc2ccccc2)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020540990 524070616 /nfs/dbraw/zinc/07/06/16/524070616.db2.gz BIJOSBGKKNWQFP-QHCPKHFHSA-N 2 0 427.589 2.405 50 0 IEAARP COc1cc(C[NH2+]CCN2CCOC2=O)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000011873198 556369581 /nfs/dbraw/zinc/36/95/81/556369581.db2.gz GESCTOBBSCDJHE-HXUWFJFHSA-N 2 0 435.565 2.241 50 0 IEAARP O[C@@H](COc1ccccc1C[NH2+]Cc1ccccc1-n1cncn1)C[NH+]1CCSCC1 ZINC000012022589 556387063 /nfs/dbraw/zinc/38/70/63/556387063.db2.gz MXOCHQDFWPYYFM-OAQYLSRUSA-N 2 0 439.585 2.346 50 0 IEAARP Cn1c2ccc(C[NH2+]Cc3ccccc3OC[C@@H](O)C[NH+]3CCCCC3)cc2n(C)c1=O ZINC000014952646 556461162 /nfs/dbraw/zinc/46/11/62/556461162.db2.gz NYDHWBLBGHDGJE-NRFANRHFSA-N 2 0 438.572 2.392 50 0 IEAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000045966800 556689116 /nfs/dbraw/zinc/68/91/16/556689116.db2.gz AWIFDIMYPSNSHB-IBGZPJMESA-N 2 0 440.510 2.454 50 0 IEAARP COCC[NH+]1CCN(Cc2ccc(OC[C@@H](O)C[N@H+](C)C3CCCCC3)c(OC)c2)CC1 ZINC000023373281 568613710 /nfs/dbraw/zinc/61/37/10/568613710.db2.gz DBJCTWKIVYVCBC-QHCPKHFHSA-N 2 0 449.636 2.463 50 0 IEAARP C[NH+]1CCC(N2CCN(C(=O)c3ccnc(N4CC[NH2+][C@H](c5ccccc5)C4)c3)CC2)CC1 ZINC000065255995 569122960 /nfs/dbraw/zinc/12/29/60/569122960.db2.gz SELORAQCWSPRQA-DEOSSOPVSA-N 2 0 448.615 2.085 50 0 IEAARP C[NH+]1CCC(N2CCN(C(=O)c3cccc(N4CC[NH2+][C@@H](c5ccccc5)C4)n3)CC2)CC1 ZINC000065256330 569123119 /nfs/dbraw/zinc/12/31/19/569123119.db2.gz FTRYJMMFEPJRCS-XMMPIXPASA-N 2 0 448.615 2.085 50 0 IEAARP C[NH+]1CCC(N2CCN(C(=O)c3ccc(N4CC[NH2+][C@H](c5ccccc5)C4)nc3)CC2)CC1 ZINC000065256160 569123124 /nfs/dbraw/zinc/12/31/24/569123124.db2.gz LDJONDMODZOCKH-DEOSSOPVSA-N 2 0 448.615 2.085 50 0 IEAARP Cc1cnn([C@H]2CC[N@H+](Cc3ccccc3)C2)c1NC(=O)C(=O)NCC(C)(C)[NH+](C)C ZINC000170591529 569140799 /nfs/dbraw/zinc/14/07/99/569140799.db2.gz BMHMHWFHDBVMTE-IBGZPJMESA-N 2 0 426.565 2.033 50 0 IEAARP