smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CC[NH+](C[C@H](O)COc2cccc(C[NH2+]CCCOc3cccnc3)c2)CC1 ZINC000020600319 521687023 /nfs/dbraw/zinc/68/70/23/521687023.db2.gz PJJADSSMBNXNTO-QFIPXVFZSA-N 2 1 428.577 2.018 50 0 IEAAMP COc1ccc(C[NH+]2CCN(c3ccccn3)CC2)cc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000020449707 524034262 /nfs/dbraw/zinc/03/42/62/524034262.db2.gz WWSCOWDDLFNYLR-NRFANRHFSA-N 2 1 428.577 2.492 50 0 IEAAMP COc1ccc(C[NH+]2CCN(c3ccccn3)CC2)cc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000020449707 524034264 /nfs/dbraw/zinc/03/42/64/524034264.db2.gz WWSCOWDDLFNYLR-NRFANRHFSA-N 2 1 428.577 2.492 50 0 IEAAMP COc1ccc(C[NH2+]CCN2CCCC2=O)cc1OC[C@@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000012718791 524070469 /nfs/dbraw/zinc/07/04/69/524070469.db2.gz MCUQVJAYHBNGPH-QFIPXVFZSA-N 2 1 441.572 2.279 50 0 IEAAMP COc1cccc(C[N@@H+](C)Cc2ccc(OC)c(OC[C@@H](O)CN3CC[NH+](C)CC3)c2)c1 ZINC000022913104 525914031 /nfs/dbraw/zinc/91/40/31/525914031.db2.gz YPUFZWASGDXFNA-QFIPXVFZSA-N 2 1 443.588 2.323 50 0 IEAAMP COc1cc(C[NH2+]CCN2CCOC2=O)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000011873197 556369390 /nfs/dbraw/zinc/36/93/90/556369390.db2.gz GESCTOBBSCDJHE-FQEVSTJZSA-N 2 1 435.565 2.241 50 0 IEAAMP CCN1CC[NH+](C[C@H](O)COc2cccc(C[NH2+]CCc3nc(C)c(C)s3)c2)CC1 ZINC000019788476 556914090 /nfs/dbraw/zinc/91/40/90/556914090.db2.gz PWLPGLUSMKQMOR-NRFANRHFSA-N 2 1 432.634 2.469 50 0 IEAAMP COc1ccc(C[N@@H+](C)CCc2ccccc2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000023359311 557087319 /nfs/dbraw/zinc/08/73/19/557087319.db2.gz ISKLANXTLSQWOW-QHCPKHFHSA-N 2 1 427.589 2.357 50 0 IEAAMP COc1ccc(C[N@H+](C)CCc2ccccc2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000023359311 557087325 /nfs/dbraw/zinc/08/73/25/557087325.db2.gz ISKLANXTLSQWOW-QHCPKHFHSA-N 2 1 427.589 2.357 50 0 IEAAMP COc1ccc(C[N@@H+](C)CCc2ccccc2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000023359311 557087327 /nfs/dbraw/zinc/08/73/27/557087327.db2.gz ISKLANXTLSQWOW-QHCPKHFHSA-N 2 1 427.589 2.357 50 0 IEAAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@H]2CCC[N@@H+]2C2CCN(CC(F)(F)F)CC2)C[C@@H](C)O1 ZINC000229968836 568887015 /nfs/dbraw/zinc/88/70/15/568887015.db2.gz UTMUAUSLRHSIGY-ZHALLVOQSA-N 2 1 448.574 2.482 50 0 IEAAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@H]2CCC[N@H+]2C2CCN(CC(F)(F)F)CC2)C[C@@H](C)O1 ZINC000229968836 568887017 /nfs/dbraw/zinc/88/70/17/568887017.db2.gz UTMUAUSLRHSIGY-ZHALLVOQSA-N 2 1 448.574 2.482 50 0 IEAAMP CC[NH+](CC)C[C@@H](O)COc1cc(C[NH+]2CCN(c3cc[nH+]cc3)CC2)ccc1OC ZINC000012719072 520723082 /nfs/dbraw/zinc/72/30/82/520723082.db2.gz SQXPEUBSWGLYFH-JOCHJYFZSA-N 3 1 428.577 2.494 50 0 IEAAMP CC[N@H+](Cc1ccncc1)Cc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012320859 521422162 /nfs/dbraw/zinc/42/21/62/521422162.db2.gz ZJBADSCNWZSKMW-QFIPXVFZSA-N 2 1 429.561 2.309 50 0 IEAAMP CC[N@@H+](Cc1ccncc1)Cc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012320859 521422165 /nfs/dbraw/zinc/42/21/65/521422165.db2.gz ZJBADSCNWZSKMW-QFIPXVFZSA-N 2 1 429.561 2.309 50 0 IEAAMP COc1ccc(C[NH+]2CCN(c3ccccn3)CC2)cc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000020449709 524033927 /nfs/dbraw/zinc/03/39/27/524033927.db2.gz WWSCOWDDLFNYLR-OAQYLSRUSA-N 2 1 428.577 2.492 50 0 IEAAMP COc1ccc(C[NH+]2CCN(c3ccccn3)CC2)cc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000020449709 524033931 /nfs/dbraw/zinc/03/39/31/524033931.db2.gz WWSCOWDDLFNYLR-OAQYLSRUSA-N 2 1 428.577 2.492 50 0 IEAAMP COc1ccc(C[NH2+]CCN2CCCC2=O)cc1OC[C@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000012718792 524070532 /nfs/dbraw/zinc/07/05/32/524070532.db2.gz MCUQVJAYHBNGPH-JOCHJYFZSA-N 2 1 441.572 2.279 50 0 IEAAMP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(C[N@@H+](C)CCC2CCOCC2)c1 ZINC000012432838 524973284 /nfs/dbraw/zinc/97/32/84/524973284.db2.gz CCRIVFAWAFFTAZ-JOCHJYFZSA-N 2 1 436.593 2.140 50 0 IEAAMP Cc1ccccc1C[NH+]1CCC([NH+]2CCC(C(=O)N3CCCN(C=O)CC3)CC2)CC1 ZINC000012455672 525137791 /nfs/dbraw/zinc/13/77/91/525137791.db2.gz CHRKZOKPZABXFH-UHFFFAOYSA-N 2 1 426.605 2.362 50 0 IEAAMP COc1cccc(-n2c(CNC(=O)[C@@H]3CCCC[N@H+]3C)nnc2SCC[NH+](C)C)c1 ZINC000012148736 525745727 /nfs/dbraw/zinc/74/57/27/525745727.db2.gz IPGRBFXRHZGBOE-SFHVURJKSA-N 2 1 432.594 2.030 50 0 IEAAMP O=C(NCC[N@@H+]1CCC[C@H](O)C1)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012308477 526312798 /nfs/dbraw/zinc/31/27/98/526312798.db2.gz JGSDATWOWVEXEJ-QFIPXVFZSA-N 2 1 438.572 2.312 50 0 IEAAMP Cn1ccnc1C[N@H+]1C[C@H](C(=O)NCCC[NH+](C)C)C[C@H](COc2cccc(F)c2)C1 ZINC000014537599 556424017 /nfs/dbraw/zinc/42/40/17/556424017.db2.gz JWHNQBUQFBSRGS-RBUKOAKNSA-N 2 1 431.556 2.144 50 0 IEAAMP Cn1ccnc1C[N@@H+]1C[C@H](C(=O)NCCC[NH+](C)C)C[C@H](COc2cccc(F)c2)C1 ZINC000014537599 556424018 /nfs/dbraw/zinc/42/40/18/556424018.db2.gz JWHNQBUQFBSRGS-RBUKOAKNSA-N 2 1 431.556 2.144 50 0 IEAAMP COc1ccccc1C[N@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)c2cc[n+]([O-])cc2)C1 ZINC000011998527 556679667 /nfs/dbraw/zinc/67/96/67/556679667.db2.gz JMTODKMKQPJQNK-FQEVSTJZSA-N 2 1 426.561 2.245 50 0 IEAAMP COc1ccccc1C[N@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)c2cc[n+]([O-])cc2)C1 ZINC000011998524 556679699 /nfs/dbraw/zinc/67/96/99/556679699.db2.gz JMTODKMKQPJQNK-HXUWFJFHSA-N 2 1 426.561 2.245 50 0 IEAAMP O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000025058669 557192927 /nfs/dbraw/zinc/19/29/27/557192927.db2.gz SNZDAURGCIJDBS-OAQYLSRUSA-N 2 1 436.556 2.433 50 0 IEAAMP O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000025058669 557192929 /nfs/dbraw/zinc/19/29/29/557192929.db2.gz SNZDAURGCIJDBS-OAQYLSRUSA-N 2 1 436.556 2.433 50 0 IEAAMP COCC[NH+]1CCN(Cc2ccc(OC[C@H](O)C[N@@H+](C)C3CCCCC3)c(OC)c2)CC1 ZINC000023373283 568613561 /nfs/dbraw/zinc/61/35/61/568613561.db2.gz DBJCTWKIVYVCBC-HSZRJFAPSA-N 2 1 449.636 2.463 50 0 IEAAMP CC[N@H+](Cc1ccncc1)Cc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012320860 521422819 /nfs/dbraw/zinc/42/28/19/521422819.db2.gz ZJBADSCNWZSKMW-JOCHJYFZSA-N 2 1 429.561 2.309 50 0 IEAAMP CC[N@@H+](Cc1ccncc1)Cc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012320860 521422824 /nfs/dbraw/zinc/42/28/24/521422824.db2.gz ZJBADSCNWZSKMW-JOCHJYFZSA-N 2 1 429.561 2.309 50 0 IEAAMP COC(=O)C1CC[NH+](C[C@@H](O)COc2cccc(C[N@H+](C)Cc3cc(C)no3)c2)CC1 ZINC000012303419 522916615 /nfs/dbraw/zinc/91/66/15/522916615.db2.gz OJWYPHSSSGPDHS-HXUWFJFHSA-N 2 1 431.533 2.240 50 0 IEAAMP COC(=O)C1CC[NH+](C[C@@H](O)COc2cccc(C[N@@H+](C)Cc3cc(C)no3)c2)CC1 ZINC000012303419 522916630 /nfs/dbraw/zinc/91/66/30/522916630.db2.gz OJWYPHSSSGPDHS-HXUWFJFHSA-N 2 1 431.533 2.240 50 0 IEAAMP O=C(c1nc2ccccn2c1C[N@@H+]1CCC[C@H]1CO)N1CC[NH+](C2CCCCC2)CC1 ZINC000012316699 526918124 /nfs/dbraw/zinc/91/81/24/526918124.db2.gz SOLWKRUWCZXZBN-FQEVSTJZSA-N 2 1 425.577 2.382 50 0 IEAAMP O=C(c1nc2ccccn2c1C[N@H+]1CCC[C@H](O)C1)N1CC[NH+](C2CCCCC2)CC1 ZINC000015063356 563017436 /nfs/dbraw/zinc/01/74/36/563017436.db2.gz JBHLRLMJONDSJK-FQEVSTJZSA-N 2 1 425.577 2.382 50 0 IEAAMP O=C(c1nc2ccccn2c1C[N@@H+]1CCC[C@H](O)C1)N1CC[NH+](C2CCCCC2)CC1 ZINC000015063356 563017437 /nfs/dbraw/zinc/01/74/37/563017437.db2.gz JBHLRLMJONDSJK-FQEVSTJZSA-N 2 1 425.577 2.382 50 0 IEAAMP CCN(CC1CC[NH+](C2CC[NH+](C)CC2)CC1)C(=O)CCn1cnc2ccccc2c1=O ZINC000012753202 520977307 /nfs/dbraw/zinc/97/73/07/520977307.db2.gz XHRNIUWFZAXSOH-UHFFFAOYSA-N 2 1 439.604 2.441 50 0 IEAAMP COc1cc(C[N@@H+](C)CC2CC[NH+](C)CC2)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000012582849 522349321 /nfs/dbraw/zinc/34/93/21/522349321.db2.gz RZHMBYXWBOOYMX-NRFANRHFSA-N 3 1 437.650 2.257 50 0 IEAAMP COc1cc(C[N@H+](C)CC2CC[NH+](C)CC2)ccc1OC[C@@H](O)CN1CCSCC1 ZINC000012582849 522349330 /nfs/dbraw/zinc/34/93/30/522349330.db2.gz RZHMBYXWBOOYMX-NRFANRHFSA-N 2 1 437.650 2.257 50 0 IEAAMP COc1cc(C[N@@H+](C)CC2CC[NH+](C)CC2)ccc1OC[C@@H](O)CN1CCSCC1 ZINC000012582849 522349339 /nfs/dbraw/zinc/34/93/39/522349339.db2.gz RZHMBYXWBOOYMX-NRFANRHFSA-N 2 1 437.650 2.257 50 0 IEAAMP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)Cc3cccnc3)cc2)CC1 ZINC000012198944 522917621 /nfs/dbraw/zinc/91/76/21/522917621.db2.gz GZZRCTUYOCYUHJ-QFIPXVFZSA-N 2 1 427.545 2.338 50 0 IEAAMP C[N@H+]1CCCCC[C@H]1C(=O)N1CCC([NH+]2CCC(C(=O)NCc3ccccn3)CC2)CC1 ZINC000012316014 523790588 /nfs/dbraw/zinc/79/05/88/523790588.db2.gz JHKMNJQNJBRQAM-QHCPKHFHSA-N 2 1 441.620 2.275 50 0 IEAAMP COc1ccccc1C[N@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)c2ccc[n+]([O-])c2)C1 ZINC000012303095 524449824 /nfs/dbraw/zinc/44/98/24/524449824.db2.gz ASCFAHRZDFUJEA-HXUWFJFHSA-N 2 1 426.561 2.245 50 0 IEAAMP COc1cccc(C[N@@H+](C)Cc2ccc(OC)c(OC[C@H](O)CN3CC[NH+](C)CC3)c2)c1 ZINC000022913108 525914488 /nfs/dbraw/zinc/91/44/88/525914488.db2.gz YPUFZWASGDXFNA-JOCHJYFZSA-N 2 1 443.588 2.323 50 0 IEAAMP O=C(C[C@@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1)NCCCC[NH+]1CCCCCC1 ZINC000012706751 527100351 /nfs/dbraw/zinc/10/03/51/527100351.db2.gz UXCUHCQUXOMPTG-HSZRJFAPSA-N 2 1 426.605 2.117 50 0 IEAAMP O=C(C[C@@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NCCCC[NH+]1CCCCCC1 ZINC000012706751 527100357 /nfs/dbraw/zinc/10/03/57/527100357.db2.gz UXCUHCQUXOMPTG-HSZRJFAPSA-N 2 1 426.605 2.117 50 0 IEAAMP COc1ccccc1C[N@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)CCC(=O)N(C)C)C1 ZINC000012027088 556388238 /nfs/dbraw/zinc/38/82/38/556388238.db2.gz KJYDACHVYUYOIH-FQEVSTJZSA-N 2 1 432.609 2.166 50 0 IEAAMP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@@H+](C)Cc3ccncc3C)cc2OC)CC1 ZINC000023375398 557088849 /nfs/dbraw/zinc/08/88/49/557088849.db2.gz ZOMHTUKQFXNCRW-QHCPKHFHSA-N 2 1 442.604 2.408 50 0 IEAAMP CCN1CC[NH+](C[C@@H](O)COc2cccc(C[NH2+]CCc3ccccc3OC)c2)CC1 ZINC000095520533 557158012 /nfs/dbraw/zinc/15/80/12/557158012.db2.gz LOENTFYCBUDJLV-HSZRJFAPSA-N 2 1 427.589 2.405 50 0 IEAAMP COc1cc(C[NH2+]Cc2n[nH]c(=O)c3ccccc23)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000012454936 522469811 /nfs/dbraw/zinc/46/98/11/522469811.db2.gz LZMLHVDRZRJZGC-SFHVURJKSA-N 2 1 440.544 2.301 50 0 IEAAMP COc1cc(C[NH2+]Cc2n[nH]c(=O)c3ccccc23)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000012454936 522469818 /nfs/dbraw/zinc/46/98/18/522469818.db2.gz LZMLHVDRZRJZGC-SFHVURJKSA-N 2 1 440.544 2.301 50 0 IEAAMP COc1ccccc1C[N@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)CCN2CCOCC2)C1 ZINC000012300311 524448005 /nfs/dbraw/zinc/44/80/05/524448005.db2.gz ZCCSJASOCCYWMV-JOCHJYFZSA-N 2 1 446.636 2.020 50 0 IEAAMP COc1ccccc1C[N@@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)CC[NH+]2CCOCC2)C1 ZINC000012300311 524448009 /nfs/dbraw/zinc/44/80/09/524448009.db2.gz ZCCSJASOCCYWMV-JOCHJYFZSA-N 3 1 446.636 2.020 50 0 IEAAMP COc1ccccc1C[N@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)CC[NH+]2CCOCC2)C1 ZINC000012300311 524448018 /nfs/dbraw/zinc/44/80/18/524448018.db2.gz ZCCSJASOCCYWMV-JOCHJYFZSA-N 3 1 446.636 2.020 50 0 IEAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCC[NH+]3CCOCC3)C[N@H+](CC(C)C)C2)cn1 ZINC000014534428 556422560 /nfs/dbraw/zinc/42/25/60/556422560.db2.gz UMOZVKBIZQSHLC-FCHUYYIVSA-N 2 1 432.609 2.201 50 0 IEAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCC[NH+]3CCOCC3)C[N@@H+](CC(C)C)C2)cn1 ZINC000014534428 556422564 /nfs/dbraw/zinc/42/25/64/556422564.db2.gz UMOZVKBIZQSHLC-FCHUYYIVSA-N 2 1 432.609 2.201 50 0 IEAAMP COc1ccc(C[NH2+]CCc2cccc(C)n2)cc1OC[C@H](O)CN1CCC[N@@H+](C)CC1 ZINC000019840606 569330348 /nfs/dbraw/zinc/33/03/48/569330348.db2.gz QHHVGGXFTFWWLW-HSZRJFAPSA-N 2 1 442.604 2.108 50 0 IEAAMP COc1ccc(C[NH2+]CCc2cccc(C)n2)cc1OC[C@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000019840606 569330349 /nfs/dbraw/zinc/33/03/49/569330349.db2.gz QHHVGGXFTFWWLW-HSZRJFAPSA-N 2 1 442.604 2.108 50 0 IEAAMP COc1ccc(C[NH2+]CCc2cccc(C)n2)cc1OC[C@H](O)C[N@H+]1CCCN(C)CC1 ZINC000019840606 569330350 /nfs/dbraw/zinc/33/03/50/569330350.db2.gz QHHVGGXFTFWWLW-HSZRJFAPSA-N 2 1 442.604 2.108 50 0 IEAAMP COc1ccc(C[N@H+]2CCCN(c3ncccn3)CC2)c(OC[C@@H](O)C[NH+]2CCCC2)c1 ZINC000012713366 524027779 /nfs/dbraw/zinc/02/77/79/524027779.db2.gz BYTDNZSSXVDOQE-NRFANRHFSA-N 2 1 441.576 2.033 50 0 IEAAMP O=C(NCC[N@@H+]1CCC[C@@H](O)C1)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012308476 526312667 /nfs/dbraw/zinc/31/26/67/526312667.db2.gz JGSDATWOWVEXEJ-JOCHJYFZSA-N 2 1 438.572 2.312 50 0 IEAAMP [NH3+]C1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2[nH+]cnc3[nH]ccc32)CC1 ZINC000043204023 556661128 /nfs/dbraw/zinc/66/11/28/556661128.db2.gz JDUBGYFRJFOXQC-KRWDZBQOSA-N 2 1 428.924 2.149 50 0 investigational IEAAMP CCCCNC(=O)[C@@H]1C[C@H](CN2CC[NH+](C)CC2)C[N@@H+](Cc2ccc(OC)c(OC)c2)C1 ZINC000023354009 557086656 /nfs/dbraw/zinc/08/66/56/557086656.db2.gz IMZKWMBCAICOPI-FGZHOGPDSA-N 2 1 446.636 2.306 50 0 IEAAMP COc1ccc(C[N@@H+](C)CCc2ccccc2)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000023359313 557087346 /nfs/dbraw/zinc/08/73/46/557087346.db2.gz ISKLANXTLSQWOW-HSZRJFAPSA-N 2 1 427.589 2.357 50 0 IEAAMP COc1ccc(C[N@H+](C)CCc2ccccc2)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000023359313 557087351 /nfs/dbraw/zinc/08/73/51/557087351.db2.gz ISKLANXTLSQWOW-HSZRJFAPSA-N 2 1 427.589 2.357 50 0 IEAAMP COc1ccc(C[N@@H+](C)CCc2ccccc2)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000023359313 557087353 /nfs/dbraw/zinc/08/73/53/557087353.db2.gz ISKLANXTLSQWOW-HSZRJFAPSA-N 2 1 427.589 2.357 50 0 IEAAMP CCN1CC[NH+](C[C@H](O)COc2cccc(C[NH2+]CCc3ccccc3OC)c2)CC1 ZINC000095520532 557157921 /nfs/dbraw/zinc/15/79/21/557157921.db2.gz LOENTFYCBUDJLV-QHCPKHFHSA-N 2 1 427.589 2.405 50 0 IEAAMP CC[NH+](CC)CCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000015726316 568812332 /nfs/dbraw/zinc/81/23/32/568812332.db2.gz SMDLYEXSLOQMBE-UHFFFAOYSA-N 2 1 445.564 2.424 50 0 IEAAMP COc1cc(C[N@@H+](C)CC2CC[NH+](C)CC2)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000012582857 522350801 /nfs/dbraw/zinc/35/08/01/522350801.db2.gz RZHMBYXWBOOYMX-OAQYLSRUSA-N 3 1 437.650 2.257 50 0 IEAAMP COc1cc(C[N@H+](C)CC2CC[NH+](C)CC2)ccc1OC[C@H](O)CN1CCSCC1 ZINC000012582857 522350811 /nfs/dbraw/zinc/35/08/11/522350811.db2.gz RZHMBYXWBOOYMX-OAQYLSRUSA-N 2 1 437.650 2.257 50 0 IEAAMP COc1cc(C[N@@H+](C)CC2CC[NH+](C)CC2)ccc1OC[C@H](O)CN1CCSCC1 ZINC000012582857 522350826 /nfs/dbraw/zinc/35/08/26/522350826.db2.gz RZHMBYXWBOOYMX-OAQYLSRUSA-N 2 1 437.650 2.257 50 0 IEAAMP C[N@H+]1CCCCC[C@@H]1C(=O)N1CCC([NH+]2CCC(C(=O)NCc3ccccn3)CC2)CC1 ZINC000012316013 523791295 /nfs/dbraw/zinc/79/12/95/523791295.db2.gz JHKMNJQNJBRQAM-HSZRJFAPSA-N 2 1 441.620 2.275 50 0 IEAAMP COc1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1OC[C@@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000012194470 524022981 /nfs/dbraw/zinc/02/29/81/524022981.db2.gz ZQWIXFXMDZLLJU-QFIPXVFZSA-N 2 1 441.572 2.264 50 0 IEAAMP COc1ccc(C[NH2+]CCCc2ccccc2)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020540993 524070274 /nfs/dbraw/zinc/07/02/74/524070274.db2.gz BIJOSBGKKNWQFP-HSZRJFAPSA-N 2 1 427.589 2.405 50 0 IEAAMP CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000045966798 556689067 /nfs/dbraw/zinc/68/90/67/556689067.db2.gz AWIFDIMYPSNSHB-LJQANCHMSA-N 2 1 440.510 2.454 50 0 IEAAMP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3cccnc3)cc2)CC1 ZINC000012198938 522916565 /nfs/dbraw/zinc/91/65/65/522916565.db2.gz GZZRCTUYOCYUHJ-JOCHJYFZSA-N 2 1 427.545 2.338 50 0 IEAAMP COc1ccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc1C ZINC000012204418 524039602 /nfs/dbraw/zinc/03/96/02/524039602.db2.gz GVNMZJNUOYSVHD-GOSISDBHSA-N 2 1 440.592 2.172 50 0 IEAAMP CN(CC[NH+](C)C)C(=O)c1cccc(OC2CCN(C(=O)[C@@H]3CCCC[N@H+]3C)CC2)c1 ZINC000020779394 524061090 /nfs/dbraw/zinc/06/10/90/524061090.db2.gz CDEVMLBMEAPTPY-QFIPXVFZSA-N 2 1 430.593 2.174 50 0 IEAAMP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCCCCC1 ZINC000085875664 568838203 /nfs/dbraw/zinc/83/82/03/568838203.db2.gz HSOIAQSJLYVVJJ-MOPGFXCFSA-N 2 1 438.572 2.248 50 0 biogenic IEAAMP CCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)cc1 ZINC000035422031 520891220 /nfs/dbraw/zinc/89/12/20/520891220.db2.gz ZBQBVLAFFQYDTB-HXUWFJFHSA-N 2 1 430.593 2.224 50 0 IEAAMP COc1ccc(C[N@@H+](C)Cc2ccncc2C)cc1OC[C@H](O)CN1CCC[NH+](C)CC1 ZINC000020514256 524005349 /nfs/dbraw/zinc/00/53/49/524005349.db2.gz OCJJHKZUNLPZTP-HSZRJFAPSA-N 2 1 442.604 2.408 50 0 IEAAMP COc1ccc(C[NH+](C)Cc2ccncc2C)cc1OC[C@H](O)CN1CCC[N@H+](C)CC1 ZINC000020514256 524005352 /nfs/dbraw/zinc/00/53/52/524005352.db2.gz OCJJHKZUNLPZTP-HSZRJFAPSA-N 2 1 442.604 2.408 50 0 IEAAMP COc1ccc(C[NH+](C)Cc2ccncc2C)cc1OC[C@H](O)CN1CCC[N@@H+](C)CC1 ZINC000020514256 524005356 /nfs/dbraw/zinc/00/53/56/524005356.db2.gz OCJJHKZUNLPZTP-HSZRJFAPSA-N 2 1 442.604 2.408 50 0 IEAAMP Cc1ccccc1C[NH+]1CCC([NH+]2CCC(C(=O)N[C@H]3CCCCNC3=O)CC2)CC1 ZINC000015068408 556494182 /nfs/dbraw/zinc/49/41/82/556494182.db2.gz YIHCJGJWPNLFCW-QHCPKHFHSA-N 2 1 426.605 2.456 50 0 IEAAMP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC[C@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000023374952 568614027 /nfs/dbraw/zinc/61/40/27/568614027.db2.gz LWZRSPWMTLHRAK-HSZRJFAPSA-N 2 1 442.604 2.490 50 0 IEAAMP CCN(CC[NH+](C)C)C(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000015726423 568812488 /nfs/dbraw/zinc/81/24/88/568812488.db2.gz NUVRIJQLHMQHNU-UHFFFAOYSA-N 2 1 445.564 2.376 50 0 IEAAMP C[C@@H]1C[N@H+](C(C)(C)CNC(=O)[C@H]2CCC[NH+]2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1 ZINC000229968843 568887123 /nfs/dbraw/zinc/88/71/23/568887123.db2.gz UTMUAUSLRHSIGY-ZIFCJYIRSA-N 2 1 448.574 2.482 50 0 IEAAMP C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)[C@H]2CCC[NH+]2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1 ZINC000229968843 568887124 /nfs/dbraw/zinc/88/71/24/568887124.db2.gz UTMUAUSLRHSIGY-ZIFCJYIRSA-N 2 1 448.574 2.482 50 0 IEAAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@H]2CCC[N@@H+]2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1 ZINC000229968843 568887125 /nfs/dbraw/zinc/88/71/25/568887125.db2.gz UTMUAUSLRHSIGY-ZIFCJYIRSA-N 2 1 448.574 2.482 50 0 IEAAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@H]2CCC[N@H+]2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1 ZINC000229968843 568887126 /nfs/dbraw/zinc/88/71/26/568887126.db2.gz UTMUAUSLRHSIGY-ZIFCJYIRSA-N 2 1 448.574 2.482 50 0 IEAAMP O=S(=O)(c1ccc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)cc1)N1CCOCC1 ZINC000013165415 569312478 /nfs/dbraw/zinc/31/24/78/569312478.db2.gz OSGUCYLIJHLZQA-UHFFFAOYSA-N 2 1 429.586 2.462 50 0 IEAAMP COc1ccc(C[NH2+]CCc2cccc(C)n2)cc1OC[C@@H](O)CN1CCC[N@@H+](C)CC1 ZINC000019840602 569330331 /nfs/dbraw/zinc/33/03/31/569330331.db2.gz QHHVGGXFTFWWLW-QHCPKHFHSA-N 2 1 442.604 2.108 50 0 IEAAMP COc1ccc(C[NH2+]CCc2cccc(C)n2)cc1OC[C@@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000019840602 569330332 /nfs/dbraw/zinc/33/03/32/569330332.db2.gz QHHVGGXFTFWWLW-QHCPKHFHSA-N 2 1 442.604 2.108 50 0 IEAAMP COc1ccc(C[NH2+]CCc2cccc(C)n2)cc1OC[C@@H](O)C[N@H+]1CCCN(C)CC1 ZINC000019840602 569330333 /nfs/dbraw/zinc/33/03/33/569330333.db2.gz QHHVGGXFTFWWLW-QHCPKHFHSA-N 2 1 442.604 2.108 50 0 IEAAMP CCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)cc1 ZINC000035422030 520891961 /nfs/dbraw/zinc/89/19/61/520891961.db2.gz ZBQBVLAFFQYDTB-FQEVSTJZSA-N 2 1 430.593 2.224 50 0 IEAAMP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCC[NH+]4CCCC4)CC3)n2)cc1OC ZINC000020940412 523286341 /nfs/dbraw/zinc/28/63/41/523286341.db2.gz ABDZZVAUXIEOFM-UHFFFAOYSA-N 2 1 443.548 2.178 50 0 IEAAMP COc1ccccc1C[N@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)CCN2CCOCC2)C1 ZINC000012300312 524450084 /nfs/dbraw/zinc/45/00/84/524450084.db2.gz ZCCSJASOCCYWMV-QFIPXVFZSA-N 2 1 446.636 2.020 50 0 IEAAMP COc1ccccc1C[N@@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)CC[NH+]2CCOCC2)C1 ZINC000012300312 524450091 /nfs/dbraw/zinc/45/00/91/524450091.db2.gz ZCCSJASOCCYWMV-QFIPXVFZSA-N 3 1 446.636 2.020 50 0 IEAAMP COc1ccccc1C[N@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)CC[NH+]2CCOCC2)C1 ZINC000012300312 524450094 /nfs/dbraw/zinc/45/00/94/524450094.db2.gz ZCCSJASOCCYWMV-QFIPXVFZSA-N 3 1 446.636 2.020 50 0 IEAAMP CC1CC[NH+](Cc2c(O)c(=O)cc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2C)CC1 ZINC000085877053 568838534 /nfs/dbraw/zinc/83/85/34/568838534.db2.gz RRJHGBUWGMKKPK-MOPGFXCFSA-N 2 1 438.572 2.104 50 0 biogenic IEAAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@@H]2CCC[N@@H+]2C2CCN(CC(F)(F)F)CC2)C[C@@H](C)O1 ZINC000089930285 569167999 /nfs/dbraw/zinc/16/79/99/569167999.db2.gz UTMUAUSLRHSIGY-LMMKCTJWSA-N 2 1 448.574 2.482 50 0 IEAAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@@H]2CCC[N@H+]2C2CCN(CC(F)(F)F)CC2)C[C@@H](C)O1 ZINC000089930285 569168000 /nfs/dbraw/zinc/16/80/00/569168000.db2.gz UTMUAUSLRHSIGY-LMMKCTJWSA-N 2 1 448.574 2.482 50 0 IEAAMP CC[NH+]1CCN(Cc2ccc(NC(=O)CCc3nc(C4=CC[N@@H+](C)CC4)no3)cc2)CC1 ZINC000020467439 521688271 /nfs/dbraw/zinc/68/82/71/521688271.db2.gz PQZHMHVBCUGAGO-UHFFFAOYSA-N 2 1 438.576 2.497 50 0 IEAAMP O=C(C[C@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1)NCCCC[NH+]1CCCCCC1 ZINC000012706743 527152039 /nfs/dbraw/zinc/15/20/39/527152039.db2.gz UXCUHCQUXOMPTG-QHCPKHFHSA-N 2 1 426.605 2.117 50 0 IEAAMP O=C(C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NCCCC[NH+]1CCCCCC1 ZINC000012706743 527152046 /nfs/dbraw/zinc/15/20/46/527152046.db2.gz UXCUHCQUXOMPTG-QHCPKHFHSA-N 2 1 426.605 2.117 50 0 IEAAMP COc1cc(C[N@H+](C)Cc2cn(C)nc2C)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000011770618 556350241 /nfs/dbraw/zinc/35/02/41/556350241.db2.gz BOHRGOQWQLRVGU-FQEVSTJZSA-N 2 1 434.606 2.158 50 0 IEAAMP COc1cc(C[N@@H+](C)Cc2cn(C)nc2C)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000011770618 556350244 /nfs/dbraw/zinc/35/02/44/556350244.db2.gz BOHRGOQWQLRVGU-FQEVSTJZSA-N 2 1 434.606 2.158 50 0 IEAAMP CC[NH+](CC)C[C@@H](O)COc1ccc(C[NH2+]CCCCCN2CCOCC2)cc1OC ZINC000011816118 556358647 /nfs/dbraw/zinc/35/86/47/556358647.db2.gz SOYBIPQUXUYJCB-JOCHJYFZSA-N 2 1 437.625 2.369 50 0 IEAAMP O=C(c1nc2ccccn2c1C[N@H+]1CCC[C@@H](O)C1)N1CC[NH+](C2CCCCC2)CC1 ZINC000015063355 563017460 /nfs/dbraw/zinc/01/74/60/563017460.db2.gz JBHLRLMJONDSJK-HXUWFJFHSA-N 2 1 425.577 2.382 50 0 IEAAMP O=C(c1nc2ccccn2c1C[N@@H+]1CCC[C@@H](O)C1)N1CC[NH+](C2CCCCC2)CC1 ZINC000015063355 563017461 /nfs/dbraw/zinc/01/74/61/563017461.db2.gz JBHLRLMJONDSJK-HXUWFJFHSA-N 2 1 425.577 2.382 50 0 IEAAMP CCN1CCN(c2ncc3c(n2)CCN(Cc2cc(OC)c(OC)cc2OC)C3)CC1 ZINC000015779432 568824715 /nfs/dbraw/zinc/82/47/15/568824715.db2.gz PAIUSLKBIWAAPR-UHFFFAOYSA-N 2 1 427.549 2.203 50 0 IEAAMP Cc1cnn([C@@H]2CC[N@@H+](Cc3ccccc3)C2)c1NC(=O)C(=O)NCC(C)(C)[NH+](C)C ZINC000170591528 569140796 /nfs/dbraw/zinc/14/07/96/569140796.db2.gz BMHMHWFHDBVMTE-LJQANCHMSA-N 2 1 426.565 2.033 50 0 IEAAMP COc1ccc(CC[NH2+]Cc2cccn2-c2nnc(N3CC[NH+](C)CC3)s2)cc1OC ZINC000009265780 569517338 /nfs/dbraw/zinc/51/73/38/569517338.db2.gz SIQSEVAUBATMLC-UHFFFAOYSA-N 2 1 442.589 2.430 50 0 IEAAMP COc1cc(C[NH2+]Cc2n[nH]c(=O)c3ccccc23)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000012454939 522471994 /nfs/dbraw/zinc/47/19/94/522471994.db2.gz LZMLHVDRZRJZGC-GOSISDBHSA-N 2 1 440.544 2.301 50 0 IEAAMP COc1cc(C[NH2+]Cc2n[nH]c(=O)c3ccccc23)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000012454939 522472007 /nfs/dbraw/zinc/47/20/07/522472007.db2.gz LZMLHVDRZRJZGC-GOSISDBHSA-N 2 1 440.544 2.301 50 0 IEAAMP COc1ccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc1C ZINC000012204423 524039829 /nfs/dbraw/zinc/03/98/29/524039829.db2.gz GVNMZJNUOYSVHD-SFHVURJKSA-N 2 1 440.592 2.172 50 0 IEAAMP O=C(c1nc2ccccn2c1C[NH2+]C[C@H]1CC[N@H+](Cc2ccccc2)C1)N1CCOCC1 ZINC000012306728 526918279 /nfs/dbraw/zinc/91/82/79/526918279.db2.gz TVKYNGPKNDBGAX-OAQYLSRUSA-N 2 1 433.556 2.418 50 0 IEAAMP O=C(c1nc2ccccn2c1C[NH2+]C[C@H]1CC[N@@H+](Cc2ccccc2)C1)N1CCOCC1 ZINC000012306728 526918285 /nfs/dbraw/zinc/91/82/85/526918285.db2.gz TVKYNGPKNDBGAX-OAQYLSRUSA-N 2 1 433.556 2.418 50 0 IEAAMP O=C(c1nc2ccccn2c1C[NH+]1CCC(O)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020202084 556997609 /nfs/dbraw/zinc/99/76/09/556997609.db2.gz LXPVZLHVTRXWFY-UHFFFAOYSA-N 2 1 425.577 2.382 50 0 IEAAMP COc1ccc(C[N@H+]2C[C@@H](CN3CC[NH+](C)CC3)C[C@@H](C(=O)NCC(C)C)C2)cc1OC ZINC000023354034 557086646 /nfs/dbraw/zinc/08/66/46/557086646.db2.gz BIMFEZWMWLZNBA-FGZHOGPDSA-N 2 1 446.636 2.162 50 0 IEAAMP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@@H+](C)CCC3CCOCC3)cc2OC)CC1 ZINC000022913249 521684873 /nfs/dbraw/zinc/68/48/73/521684873.db2.gz KNYOGJHNPOEOSG-HSZRJFAPSA-N 2 1 449.636 2.321 50 0 IEAAMP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@@H+](C)CCC3CCOCC3)cc2OC)CC1 ZINC000022913253 521686759 /nfs/dbraw/zinc/68/67/59/521686759.db2.gz KNYOGJHNPOEOSG-QHCPKHFHSA-N 2 1 449.636 2.321 50 0 IEAAMP C[NH+](C)CCN(C[C@H]1CCC[N@@H+](Cc2ccccc2F)C1)C(=O)CCN1CCCC1=O ZINC000012457760 521749477 /nfs/dbraw/zinc/74/94/77/521749477.db2.gz XWNBZNJRIQEWGX-FQEVSTJZSA-N 2 1 432.584 2.440 50 0 IEAAMP COC(=O)C1CC[NH+](C[C@H](O)COc2cccc(C[N@H+](C)Cc3cc(C)no3)c2)CC1 ZINC000012303420 522917358 /nfs/dbraw/zinc/91/73/58/522917358.db2.gz OJWYPHSSSGPDHS-FQEVSTJZSA-N 2 1 431.533 2.240 50 0 IEAAMP COC(=O)C1CC[NH+](C[C@H](O)COc2cccc(C[N@@H+](C)Cc3cc(C)no3)c2)CC1 ZINC000012303420 522917372 /nfs/dbraw/zinc/91/73/72/522917372.db2.gz OJWYPHSSSGPDHS-FQEVSTJZSA-N 2 1 431.533 2.240 50 0 IEAAMP COc1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1OC[C@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000012194478 524022823 /nfs/dbraw/zinc/02/28/23/524022823.db2.gz ZQWIXFXMDZLLJU-JOCHJYFZSA-N 2 1 441.572 2.264 50 0 IEAAMP COc1cccc(-n2c(CNC(=O)[C@H]3CCCC[N@H+]3C)nnc2SCC[NH+](C)C)c1 ZINC000012148737 525746288 /nfs/dbraw/zinc/74/62/88/525746288.db2.gz IPGRBFXRHZGBOE-GOSISDBHSA-N 2 1 432.594 2.030 50 0 IEAAMP O=C(c1nc2ccccn2c1C[NH2+]C[C@@H]1CC[N@H+](Cc2ccccc2)C1)N1CCOCC1 ZINC000012306726 526917946 /nfs/dbraw/zinc/91/79/46/526917946.db2.gz TVKYNGPKNDBGAX-NRFANRHFSA-N 2 1 433.556 2.418 50 0 IEAAMP O=C(c1nc2ccccn2c1C[NH2+]C[C@@H]1CC[N@@H+](Cc2ccccc2)C1)N1CCOCC1 ZINC000012306726 526917950 /nfs/dbraw/zinc/91/79/50/526917950.db2.gz TVKYNGPKNDBGAX-NRFANRHFSA-N 2 1 433.556 2.418 50 0 IEAAMP COc1cc(C[N@H+](C)Cc2cn(C)nc2C)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000011770608 556350088 /nfs/dbraw/zinc/35/00/88/556350088.db2.gz BOHRGOQWQLRVGU-HXUWFJFHSA-N 2 1 434.606 2.158 50 0 IEAAMP COc1cc(C[N@@H+](C)Cc2cn(C)nc2C)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000011770608 556350092 /nfs/dbraw/zinc/35/00/92/556350092.db2.gz BOHRGOQWQLRVGU-HXUWFJFHSA-N 2 1 434.606 2.158 50 0 IEAAMP CC(C)Cc1ccc(C[N@@H+]2CCc3nnc(CNC(=O)[C@H]4CCC[NH+](C)C4)n3CC2)cc1 ZINC000012001683 556385925 /nfs/dbraw/zinc/38/59/25/556385925.db2.gz XEJZIHAKVNGYNC-QFIPXVFZSA-N 2 1 438.620 2.493 50 0 IEAAMP CC(C)Cc1ccc(C[NH+]2CCc3nnc(CNC(=O)[C@H]4CCC[N@H+](C)C4)n3CC2)cc1 ZINC000012001683 556385926 /nfs/dbraw/zinc/38/59/26/556385926.db2.gz XEJZIHAKVNGYNC-QFIPXVFZSA-N 2 1 438.620 2.493 50 0 IEAAMP CC(C)Cc1ccc(C[NH+]2CCc3nnc(CNC(=O)[C@H]4CCC[N@@H+](C)C4)n3CC2)cc1 ZINC000012001683 556385928 /nfs/dbraw/zinc/38/59/28/556385928.db2.gz XEJZIHAKVNGYNC-QFIPXVFZSA-N 2 1 438.620 2.493 50 0 IEAAMP C[NH+](C)CCN(C[C@@H]1CCC[N@@H+](Cc2ccccc2F)C1)C(=O)CCN1CCCC1=O ZINC000012457759 521748323 /nfs/dbraw/zinc/74/83/23/521748323.db2.gz XWNBZNJRIQEWGX-HXUWFJFHSA-N 2 1 432.584 2.440 50 0 IEAAMP COc1ccccc1C[N@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)c2ccc[n+]([O-])c2)C1 ZINC000012303097 524449062 /nfs/dbraw/zinc/44/90/62/524449062.db2.gz ASCFAHRZDFUJEA-FQEVSTJZSA-N 2 1 426.561 2.245 50 0 IEAAMP CCN1CC[NH+](C[C@@H](O)COc2cccc(C[NH2+]CCc3nc(C)c(C)s3)c2)CC1 ZINC000019788473 556914218 /nfs/dbraw/zinc/91/42/18/556914218.db2.gz PWLPGLUSMKQMOR-OAQYLSRUSA-N 2 1 432.634 2.469 50 0 IEAAMP C[C@@H]1C[N@H+](C(C)(C)CNC(=O)[C@@H]2CCC[NH+]2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1 ZINC000089930283 569167941 /nfs/dbraw/zinc/16/79/41/569167941.db2.gz UTMUAUSLRHSIGY-SCTDSRPQSA-N 2 1 448.574 2.482 50 0 IEAAMP C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)[C@@H]2CCC[NH+]2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1 ZINC000089930283 569167943 /nfs/dbraw/zinc/16/79/43/569167943.db2.gz UTMUAUSLRHSIGY-SCTDSRPQSA-N 2 1 448.574 2.482 50 0 IEAAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@@H]2CCC[N@@H+]2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1 ZINC000089930283 569167944 /nfs/dbraw/zinc/16/79/44/569167944.db2.gz UTMUAUSLRHSIGY-SCTDSRPQSA-N 2 1 448.574 2.482 50 0 IEAAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@@H]2CCC[N@H+]2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1 ZINC000089930283 569167946 /nfs/dbraw/zinc/16/79/46/569167946.db2.gz UTMUAUSLRHSIGY-SCTDSRPQSA-N 2 1 448.574 2.482 50 0 IEAAMP Cc1nn(CC(=O)OC(C)C)c(C)c1C[NH+]1CCN(c2ccc(C[NH+](C)C)cn2)CC1 ZINC000095453841 569368231 /nfs/dbraw/zinc/36/82/31/569368231.db2.gz APQJOPVSEAADGJ-UHFFFAOYSA-N 2 1 428.581 2.230 50 0 IEAAMP COc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CC[NH+](C)CC3)s2)c(OC)c1 ZINC000009265782 569517426 /nfs/dbraw/zinc/51/74/26/569517426.db2.gz AOVPWNXJGAYKEI-UHFFFAOYSA-N 2 1 428.562 2.388 50 0 IEAAMP CC[NH+](CC)C[C@H](O)COc1cc(C[NH+]2CCN(c3cc[nH+]cc3)CC2)ccc1OC ZINC000012719073 520737619 /nfs/dbraw/zinc/73/76/19/520737619.db2.gz SQXPEUBSWGLYFH-QFIPXVFZSA-N 3 1 428.577 2.494 50 0 IEAAMP CCN1CC[NH+](C[C@@H](O)COc2cccc(C[NH2+]CCCOc3cccnc3)c2)CC1 ZINC000020600318 521685408 /nfs/dbraw/zinc/68/54/08/521685408.db2.gz PJJADSSMBNXNTO-JOCHJYFZSA-N 2 1 428.577 2.018 50 0 IEAAMP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(C[N@@H+](C)CCC2CCOCC2)c1 ZINC000012432837 524968601 /nfs/dbraw/zinc/96/86/01/524968601.db2.gz CCRIVFAWAFFTAZ-QFIPXVFZSA-N 2 1 436.593 2.140 50 0 IEAAMP CC[NH+](CC)C[C@H](O)COc1ccc(C[NH2+]CCCCCN2CCOCC2)cc1OC ZINC000011816117 556358768 /nfs/dbraw/zinc/35/87/68/556358768.db2.gz SOYBIPQUXUYJCB-QFIPXVFZSA-N 2 1 437.625 2.369 50 0 IEAAMP CC(C)Cc1ccc(C[N@@H+]2CCc3nnc(CNC(=O)[C@@H]4CCC[NH+](C)C4)n3CC2)cc1 ZINC000012001676 556385909 /nfs/dbraw/zinc/38/59/09/556385909.db2.gz XEJZIHAKVNGYNC-JOCHJYFZSA-N 2 1 438.620 2.493 50 0 IEAAMP CC(C)Cc1ccc(C[NH+]2CCc3nnc(CNC(=O)[C@@H]4CCC[N@H+](C)C4)n3CC2)cc1 ZINC000012001676 556385910 /nfs/dbraw/zinc/38/59/10/556385910.db2.gz XEJZIHAKVNGYNC-JOCHJYFZSA-N 2 1 438.620 2.493 50 0 IEAAMP CC(C)Cc1ccc(C[NH+]2CCc3nnc(CNC(=O)[C@@H]4CCC[N@@H+](C)C4)n3CC2)cc1 ZINC000012001676 556385912 /nfs/dbraw/zinc/38/59/12/556385912.db2.gz XEJZIHAKVNGYNC-JOCHJYFZSA-N 2 1 438.620 2.493 50 0 IEAAMP COc1ccccc1C[N@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)CCC(=O)N(C)C)C1 ZINC000012027080 556388228 /nfs/dbraw/zinc/38/82/28/556388228.db2.gz KJYDACHVYUYOIH-HXUWFJFHSA-N 2 1 432.609 2.166 50 0 IEAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCC[NH+](C)C)C[N@H+](Cc3ccncc3)C2)cn1 ZINC000014531979 556420981 /nfs/dbraw/zinc/42/09/81/556420981.db2.gz AUEPTXZUCYDAGA-FCHUYYIVSA-N 2 1 425.577 2.370 50 0 IEAAMP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3ccncc3C)cc2OC)CC1 ZINC000023375396 557088653 /nfs/dbraw/zinc/08/86/53/557088653.db2.gz ZOMHTUKQFXNCRW-HSZRJFAPSA-N 2 1 442.604 2.408 50 0 IEAAMP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC[C@@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000023374953 568614007 /nfs/dbraw/zinc/61/40/07/568614007.db2.gz LWZRSPWMTLHRAK-QHCPKHFHSA-N 2 1 442.604 2.490 50 0 IEAAMP COc1ccc(C[N@@H+](C)Cc2ccncc2C)cc1OC[C@@H](O)CN1CCC[NH+](C)CC1 ZINC000020514252 524005705 /nfs/dbraw/zinc/00/57/05/524005705.db2.gz OCJJHKZUNLPZTP-QHCPKHFHSA-N 2 1 442.604 2.408 50 0 IEAAMP COc1ccc(C[NH+](C)Cc2ccncc2C)cc1OC[C@@H](O)CN1CCC[N@H+](C)CC1 ZINC000020514252 524005711 /nfs/dbraw/zinc/00/57/11/524005711.db2.gz OCJJHKZUNLPZTP-QHCPKHFHSA-N 2 1 442.604 2.408 50 0 IEAAMP COc1ccc(C[NH+](C)Cc2ccncc2C)cc1OC[C@@H](O)CN1CCC[N@@H+](C)CC1 ZINC000020514252 524005716 /nfs/dbraw/zinc/00/57/16/524005716.db2.gz OCJJHKZUNLPZTP-QHCPKHFHSA-N 2 1 442.604 2.408 50 0 IEAAMP CN(CC[NH+](C)C)C(=O)c1cccc(OC2CCN(C(=O)[C@H]3CCCC[N@H+]3C)CC2)c1 ZINC000020779398 524061393 /nfs/dbraw/zinc/06/13/93/524061393.db2.gz CDEVMLBMEAPTPY-JOCHJYFZSA-N 2 1 430.593 2.174 50 0 IEAAMP COc1ccc(C[NH2+]CCCc2ccccc2)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020540990 524070620 /nfs/dbraw/zinc/07/06/20/524070620.db2.gz BIJOSBGKKNWQFP-QHCPKHFHSA-N 2 1 427.589 2.405 50 0 IEAAMP COc1cc(C[NH2+]CCN2CCOC2=O)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000011873198 556369585 /nfs/dbraw/zinc/36/95/85/556369585.db2.gz GESCTOBBSCDJHE-HXUWFJFHSA-N 2 1 435.565 2.241 50 0 IEAAMP O=C(NCCC[NH+]1CCOCC1)[C@H]1C[NH2+]C[C@@H](COc2cccc(C(F)(F)F)c2)C1 ZINC000014747167 556441552 /nfs/dbraw/zinc/44/15/52/556441552.db2.gz DLKXBNQHFIRPTI-DLBZAZTESA-N 2 1 429.483 2.148 50 0 IEAAMP CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000045966800 556689120 /nfs/dbraw/zinc/68/91/20/556689120.db2.gz AWIFDIMYPSNSHB-IBGZPJMESA-N 2 1 440.510 2.454 50 0 IEAAMP O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000025058677 557192895 /nfs/dbraw/zinc/19/28/95/557192895.db2.gz SNZDAURGCIJDBS-NRFANRHFSA-N 2 1 436.556 2.433 50 0 IEAAMP O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000025058677 557192899 /nfs/dbraw/zinc/19/28/99/557192899.db2.gz SNZDAURGCIJDBS-NRFANRHFSA-N 2 1 436.556 2.433 50 0 IEAAMP COCC[NH+]1CCN(Cc2ccc(OC[C@@H](O)C[N@@H+](C)C3CCCCC3)c(OC)c2)CC1 ZINC000023373281 568613714 /nfs/dbraw/zinc/61/37/14/568613714.db2.gz DBJCTWKIVYVCBC-QHCPKHFHSA-N 2 1 449.636 2.463 50 0 IEAAMP Cc1cnn([C@H]2CC[N@@H+](Cc3ccccc3)C2)c1NC(=O)C(=O)NCC(C)(C)[NH+](C)C ZINC000170591529 569140800 /nfs/dbraw/zinc/14/08/00/569140800.db2.gz BMHMHWFHDBVMTE-IBGZPJMESA-N 2 1 426.565 2.033 50 0 IEAAMP