smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C ZINC000036207230 518305850 /nfs/dbraw/zinc/30/58/50/518305850.db2.gz IMTFQNMRBXJVDP-AWEZNQCLSA-N 1 1 421.519 1.691 50 30 HDEAMO C#CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C ZINC000036207230 518305856 /nfs/dbraw/zinc/30/58/56/518305856.db2.gz IMTFQNMRBXJVDP-AWEZNQCLSA-N 1 1 421.519 1.691 50 30 HDEAMO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@H]1c1cccc(O)c1 ZINC000019933462 558311140 /nfs/dbraw/zinc/31/11/40/558311140.db2.gz PDGSXNRFHYEIHS-SFHVURJKSA-N 1 1 400.406 1.692 50 30 HDEAMO COc1cccc(C[NH+]2CCC(C)(C#N)CC2)c1OC[C@@H](O)CN1CCOCC1 ZINC000095512502 559084316 /nfs/dbraw/zinc/08/43/16/559084316.db2.gz GHCIZXHMLLQNFD-IBGZPJMESA-N 1 1 403.523 1.893 50 30 HDEAMO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1 ZINC000095443373 568611219 /nfs/dbraw/zinc/61/12/19/568611219.db2.gz QXVTVLMMXNQKGM-KSZLIROESA-N 1 1 420.554 1.352 50 30 HDEAMO C=CCN1C(=O)NC(=O)C(=CNc2ccc(C(=O)OCC[NH+](CC)CC)cc2)C1=O ZINC000004184481 568928631 /nfs/dbraw/zinc/92/86/31/568928631.db2.gz ONHXKMIDOKASSC-SAPNQHFASA-N 1 1 414.462 1.745 50 30 HDEAMO C=C(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1 ZINC000004316522 568962409 /nfs/dbraw/zinc/96/24/09/568962409.db2.gz IWLNYSRLKFHGFS-UHFFFAOYSA-N 1 1 412.469 1.309 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(F)c3)NC(=O)N2)CC1 ZINC000067287286 571064944 /nfs/dbraw/zinc/06/49/44/571064944.db2.gz RUNOYUHBKJLBAG-IBGZPJMESA-N 1 1 402.470 1.800 50 30 HDEAMO Cc1ccc(S(=O)(=O)N/N=C2\C3CN4CC2(c2ccccc2)C[N@H+](C3)CC4)cc1 ZINC000022938125 525516408 /nfs/dbraw/zinc/51/64/08/525516408.db2.gz UDLXWFKNLSZKMY-XTQSDGFTSA-N 1 1 410.543 1.828 50 30 HDEAMO Cc1ccc(S(=O)(=O)N/N=C2\C3CN4CC2(c2ccccc2)C[N@@H+](C3)CC4)cc1 ZINC000022938125 525516417 /nfs/dbraw/zinc/51/64/17/525516417.db2.gz UDLXWFKNLSZKMY-XTQSDGFTSA-N 1 1 410.543 1.828 50 30 HDEAMO C=CC[NH+]1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1 ZINC000069382884 571225744 /nfs/dbraw/zinc/22/57/44/571225744.db2.gz ATLAILRMQBLXOC-UHFFFAOYSA-N 1 1 422.533 1.375 50 30 HDEAMO C=CCNC(=O)N1CCO[C@H](C[N@H+]2CCCN(C(=O)c3ccc(F)cc3)CC2)C1 ZINC000034692121 518904072 /nfs/dbraw/zinc/90/40/72/518904072.db2.gz PXCMNIVETIYFHW-LJQANCHMSA-N 1 1 404.486 1.570 50 30 HDEAMO C=CCNC(=O)N1CCO[C@H](C[N@@H+]2CCCN(C(=O)c3ccc(F)cc3)CC2)C1 ZINC000034692121 518904080 /nfs/dbraw/zinc/90/40/80/518904080.db2.gz PXCMNIVETIYFHW-LJQANCHMSA-N 1 1 404.486 1.570 50 30 HDEAMO CC1(C)Cc2c(C#N)c(NC(=O)C(=O)NCCC[NH+]3CCOCC3)sc2CO1 ZINC000020573378 568635088 /nfs/dbraw/zinc/63/50/88/568635088.db2.gz MPZATOOLBADPCZ-UHFFFAOYSA-N 1 1 406.508 1.248 50 30 HDEAMO CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1 ZINC000012421056 568720603 /nfs/dbraw/zinc/72/06/03/568720603.db2.gz LOFCXJJTMHLDCK-UHFFFAOYSA-N 1 1 403.508 1.996 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3OC)NC(=O)N2)CC1 ZINC000067287620 571065717 /nfs/dbraw/zinc/06/57/17/571065717.db2.gz AURKVOJREAABBD-FQEVSTJZSA-N 1 1 414.506 1.670 50 30 HDEAMO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([N@@H+](CC)CCN(C)C)C2 ZINC000020540702 519288734 /nfs/dbraw/zinc/28/87/34/519288734.db2.gz PLXKTWIBBSTQOD-KRWDZBQOSA-N 1 1 405.612 1.999 50 30 HDEAMO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(CC)CC[NH+](C)C)C2 ZINC000020540702 519288742 /nfs/dbraw/zinc/28/87/42/519288742.db2.gz PLXKTWIBBSTQOD-KRWDZBQOSA-N 1 1 405.612 1.999 50 30 HDEAMO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000019923270 558307318 /nfs/dbraw/zinc/30/73/18/558307318.db2.gz NWULDYQFOOGARG-LJQANCHMSA-N 1 1 424.453 1.633 50 30 HDEAMO CN(C)[C@@H]1CC[N@H+](CCCN2CC3(CCN(c4cccc(C#N)n4)CC3)OC2=O)C1 ZINC000077457406 569391748 /nfs/dbraw/zinc/39/17/48/569391748.db2.gz NKNWIUMFDXUOMU-LJQANCHMSA-N 1 1 412.538 1.770 50 30 HDEAMO CN(C)[C@@H]1CC[N@@H+](CCCN2CC3(CCN(c4cccc(C#N)n4)CC3)OC2=O)C1 ZINC000077457406 569391749 /nfs/dbraw/zinc/39/17/49/569391749.db2.gz NKNWIUMFDXUOMU-LJQANCHMSA-N 1 1 412.538 1.770 50 30 HDEAMO C#CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1)C(C)C ZINC000036207544 518313241 /nfs/dbraw/zinc/31/32/41/518313241.db2.gz RDEACWVUYRAEOF-CYBMUJFWSA-N 1 1 407.492 1.301 50 30 HDEAMO C#CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1)C(C)C ZINC000036207544 518313246 /nfs/dbraw/zinc/31/32/46/518313246.db2.gz RDEACWVUYRAEOF-CYBMUJFWSA-N 1 1 407.492 1.301 50 30 HDEAMO C=CCNC(=O)N1CCc2nc(N3CC[NH+](C)CC3)nc(N3CCC(C)CC3)c2C1 ZINC000034676893 557364130 /nfs/dbraw/zinc/36/41/30/557364130.db2.gz XNRHOEGJJOPKMU-UHFFFAOYSA-N 1 1 413.570 1.718 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OC)[C@H](c3ccccc3Cl)NC(=O)N2)CC1 ZINC000067285844 571064415 /nfs/dbraw/zinc/06/44/15/571064415.db2.gz LZTURQGOBYFIPX-SFHVURJKSA-N 1 1 404.898 1.925 50 30 HDEAMO COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH2+]CCO)[C@H]2c2cccs2)cc1 ZINC000025179880 523559047 /nfs/dbraw/zinc/55/90/47/523559047.db2.gz LGBJMXCJIHUYSR-KRWDZBQOSA-N 1 1 402.472 1.917 50 30 HDEAMO Cc1oc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040286908 526752501 /nfs/dbraw/zinc/75/25/01/526752501.db2.gz FOQYDSYBVKMGRD-UHFFFAOYSA-N 1 1 405.480 1.651 50 30 HDEAMO COC(=O)c1ccsc1N1CC[C@@H]([N@@H+](C)CCCc2[nH]nc(N)c2C#N)C1=O ZINC000089346077 569058639 /nfs/dbraw/zinc/05/86/39/569058639.db2.gz BTMSYGKFPHNWEQ-CQSZACIVSA-N 1 1 402.480 1.382 50 30 HDEAMO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)ONC(=[NH2+])c2ccccc2)cc1 ZINC000006169731 557692652 /nfs/dbraw/zinc/69/26/52/557692652.db2.gz OLLOCCNRBZSZMB-MRXNPFEDSA-N 1 1 401.444 1.538 50 30 HDEAMO C=C(C)C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000057585456 518606788 /nfs/dbraw/zinc/60/67/88/518606788.db2.gz NBAMAACYNSMCAK-UHFFFAOYSA-N 1 1 410.496 1.314 50 30 HDEAMO C=CCn1c2ccccc2n(CC(=O)NCC[N@H+](C)Cc2ccccc2)c(=O)c1=O ZINC000033268736 519264805 /nfs/dbraw/zinc/26/48/05/519264805.db2.gz OLIOUAQCUXCRGV-UHFFFAOYSA-N 1 1 406.486 1.597 50 30 HDEAMO COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000022145203 525221777 /nfs/dbraw/zinc/22/17/77/525221777.db2.gz HOPMBEQISUMHQC-LJQANCHMSA-N 1 1 414.433 1.995 50 30 HDEAMO C=CCn1nc(C)c(C[N@@H+]2CC[C@H](N3CC[NH+](C)CC3)[C@H](CCC(=O)[O-])C2)c1C ZINC000095521957 568936307 /nfs/dbraw/zinc/93/63/07/568936307.db2.gz LEULXCZQAPLEQT-CTNGQTDRSA-N 1 1 403.571 1.989 50 30 HDEAMO C[C@@H]1C[C@H](C)C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000007443938 569239282 /nfs/dbraw/zinc/23/92/82/569239282.db2.gz WYQRJPIPSGORJS-CALCHBBNSA-N 1 1 404.536 1.369 50 30 HDEAMO C=CCn1c2ccccc2n(Cc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c(=O)c1=O ZINC000033272737 519265677 /nfs/dbraw/zinc/26/56/77/519265677.db2.gz LCAJNJRFDXWVNR-UHFFFAOYSA-N 1 1 418.497 1.785 50 30 HDEAMO CCOc1ccc2nc(NC3=NCN(CCC[NH+]4CCOCC4)CN3)nc(C)c2c1 ZINC000019325512 558867738 /nfs/dbraw/zinc/86/77/38/558867738.db2.gz LKZFZAYVFUGGHP-UHFFFAOYSA-N 1 1 413.526 1.457 50 30 HDEAMO C=CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1 ZINC000004316544 568962424 /nfs/dbraw/zinc/96/24/24/568962424.db2.gz SFABCGVNHHCVSU-UHFFFAOYSA-N 1 1 408.506 1.364 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(F)c(F)c3)NC(=O)N2)CC1 ZINC000067286130 571064628 /nfs/dbraw/zinc/06/46/28/571064628.db2.gz VURQFHYWKPVEOH-IBGZPJMESA-N 1 1 420.460 1.940 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OC)[C@H](c3ccccc3OCC)NC(=O)N2)CC1 ZINC000067287918 571065845 /nfs/dbraw/zinc/06/58/45/571065845.db2.gz LZBISGAISXGVMG-FQEVSTJZSA-N 1 1 414.506 1.670 50 30 HDEAMO [NH2+]=C(NOC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 ZINC000013496960 558535105 /nfs/dbraw/zinc/53/51/05/558535105.db2.gz QTZUUWXXGIYBBQ-UHFFFAOYSA-N 1 1 402.204 1.909 50 30 HDEAMO C=C(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)CC1 ZINC000004316513 568962303 /nfs/dbraw/zinc/96/23/03/568962303.db2.gz ZNGIVOXOVWWMBR-UHFFFAOYSA-N 1 1 422.533 1.787 50 30 HDEAMO C=C(C)COc1ccc2c(C)c(CC(=O)N3CC[NH+](CCO)CC3)c(=O)oc2c1 ZINC000013629296 569000367 /nfs/dbraw/zinc/00/03/67/569000367.db2.gz PSHMZTYXXZCAED-UHFFFAOYSA-N 1 1 400.475 1.735 50 30 HDEAMO OCC#Cc1csc(C[N@@H+]2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)c1 ZINC000020453037 569018850 /nfs/dbraw/zinc/01/88/50/569018850.db2.gz KGLCWWLNRCOSJG-NHCUHLMSSA-N 1 1 412.559 1.244 50 30 HDEAMO OCC#Cc1csc(C[N@H+]2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)c1 ZINC000020453037 569018851 /nfs/dbraw/zinc/01/88/51/569018851.db2.gz KGLCWWLNRCOSJG-NHCUHLMSSA-N 1 1 412.559 1.244 50 30 HDEAMO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@H](CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C1 ZINC000252477581 569288589 /nfs/dbraw/zinc/28/85/89/569288589.db2.gz QXVTVLMMXNQKGM-RCCFBDPRSA-N 1 1 420.554 1.352 50 30 HDEAMO C=CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)CC1 ZINC000004316512 568962440 /nfs/dbraw/zinc/96/24/40/568962440.db2.gz QMSMVIPQFGCMBI-UHFFFAOYSA-N 1 1 408.506 1.396 50 30 HDEAMO CCN1CC[NH+](CCCN2CC3(CCN(c4ccc(C#N)cn4)CC3)OC2=O)CC1 ZINC000077524408 569391998 /nfs/dbraw/zinc/39/19/98/569391998.db2.gz AFONWERKCIYYAZ-UHFFFAOYSA-N 1 1 412.538 1.772 50 30 HDEAMO C=CCNS(=O)(=O)c1ccc(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)cc1 ZINC000022094858 518956208 /nfs/dbraw/zinc/95/62/08/518956208.db2.gz LVYKGXUDJZXORJ-UHFFFAOYSA-N 1 1 421.563 1.916 50 30 HDEAMO Cc1ccc(NC(=O)[C@H](C)N2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000033040174 525968711 /nfs/dbraw/zinc/96/87/11/525968711.db2.gz JIQITLAEFHNLCZ-INIZCTEOSA-N 1 1 410.540 1.240 50 30 HDEAMO C[NH+]1CCN(C(=O)[C@@H]2CCc3ccccc3N2S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000036396956 569170053 /nfs/dbraw/zinc/17/00/53/569170053.db2.gz HXIAVTKCHWIVBZ-NRFANRHFSA-N 1 1 424.526 1.842 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(F)c(F)c3)NC(=O)N2)CC1 ZINC000067286126 571064548 /nfs/dbraw/zinc/06/45/48/571064548.db2.gz VURQFHYWKPVEOH-LJQANCHMSA-N 1 1 420.460 1.940 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OC)cc3)NC(=O)N2)CC1 ZINC000067287947 571065708 /nfs/dbraw/zinc/06/57/08/571065708.db2.gz AYDRAXUWULHBCN-FQEVSTJZSA-N 1 1 414.506 1.670 50 30 HDEAMO C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3ccc(OC)cc3)C2C(=O)OCC)CC1 ZINC000067287947 571065710 /nfs/dbraw/zinc/06/57/10/571065710.db2.gz AYDRAXUWULHBCN-FQEVSTJZSA-N 1 1 414.506 1.670 50 30 HDEAMO C=CCNC(=O)N1CCO[C@@H](C[N@H+]2CCCN(C(=O)c3ccc(F)cc3)CC2)C1 ZINC000034692122 518904728 /nfs/dbraw/zinc/90/47/28/518904728.db2.gz PXCMNIVETIYFHW-IBGZPJMESA-N 1 1 404.486 1.570 50 30 HDEAMO C=CCNC(=O)N1CCO[C@@H](C[N@@H+]2CCCN(C(=O)c3ccc(F)cc3)CC2)C1 ZINC000034692122 518904732 /nfs/dbraw/zinc/90/47/32/518904732.db2.gz PXCMNIVETIYFHW-IBGZPJMESA-N 1 1 404.486 1.570 50 30 HDEAMO C[NH+]1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 ZINC000013597862 558547631 /nfs/dbraw/zinc/54/76/31/558547631.db2.gz FSQYLEAUOVEGGU-UHFFFAOYSA-N 1 1 418.972 1.526 50 30 HDEAMO COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH2+]CCO)[C@@H]2c2cccs2)cc1 ZINC000003766490 568868123 /nfs/dbraw/zinc/86/81/23/568868123.db2.gz LGBJMXCJIHUYSR-QGZVFWFLSA-N 1 1 402.472 1.917 50 30 HDEAMO C[NH+]1CCN(C(=O)[C@H]2CCc3ccccc3N2S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000036396957 569170056 /nfs/dbraw/zinc/17/00/56/569170056.db2.gz HXIAVTKCHWIVBZ-OAQYLSRUSA-N 1 1 424.526 1.842 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(OC)c3)NC(=O)N2)CC1 ZINC000067287135 571065287 /nfs/dbraw/zinc/06/52/87/571065287.db2.gz WAQPLRVTRGYYJR-FQEVSTJZSA-N 1 1 414.506 1.670 50 30 HDEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)cc1 ZINC000023373364 519331612 /nfs/dbraw/zinc/33/16/12/519331612.db2.gz ODYUAFVNVRILHG-GOTSBHOMSA-N 1 1 420.557 1.571 50 30 HDEAMO COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000019923267 558307348 /nfs/dbraw/zinc/30/73/48/558307348.db2.gz NWULDYQFOOGARG-IBGZPJMESA-N 1 1 424.453 1.633 50 30 HDEAMO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1 ZINC000221994136 558892275 /nfs/dbraw/zinc/89/22/75/558892275.db2.gz QXVTVLMMXNQKGM-BZSNNMDCSA-N 1 1 420.554 1.352 50 30 HDEAMO C=C(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)CC1 ZINC000004316506 568962416 /nfs/dbraw/zinc/96/24/16/568962416.db2.gz NRWZDOUNMJWHAL-UHFFFAOYSA-N 1 1 408.506 1.478 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(OC)c3)NC(=O)N2)CC1 ZINC000067287133 571065198 /nfs/dbraw/zinc/06/51/98/571065198.db2.gz WAQPLRVTRGYYJR-HXUWFJFHSA-N 1 1 414.506 1.670 50 30 HDEAMO Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000032334107 526754248 /nfs/dbraw/zinc/75/42/48/526754248.db2.gz JVWKQKQQDYXPSE-UHFFFAOYSA-N 1 1 419.489 1.983 50 30 HDEAMO C=CCn1cc(CN2CCC3(CN(CCN4CC[NH+](CC)CC4)C(=O)O3)CC2)cn1 ZINC000072418850 568920849 /nfs/dbraw/zinc/92/08/49/568920849.db2.gz NZNMFWKSHUQVJS-UHFFFAOYSA-N 1 1 416.570 1.493 50 30 HDEAMO C#CCOC[C@H](O)C[N@@H+](CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207267 518307395 /nfs/dbraw/zinc/30/73/95/518307395.db2.gz NYZINMJEASGBOE-CQSZACIVSA-N 1 1 421.519 1.692 50 30 HDEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207267 518307401 /nfs/dbraw/zinc/30/74/01/518307401.db2.gz NYZINMJEASGBOE-CQSZACIVSA-N 1 1 421.519 1.692 50 30 HDEAMO C=CCn1c2ccccc2n(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)c(=O)c1=O ZINC000033268704 519264785 /nfs/dbraw/zinc/26/47/85/519264785.db2.gz HTDKIEVRRDTSMJ-UHFFFAOYSA-N 1 1 418.497 1.694 50 30 HDEAMO CC(=NNC(=N)N)c1ccc(NC(=O)Nc2ccc(C(C)=NNC(N)=[NH2+])cc2)cc1 ZINC000013981739 558610551 /nfs/dbraw/zinc/61/05/51/558610551.db2.gz HCAQGQIHBFVVIX-LYXAAFRTSA-N 1 1 408.470 1.745 50 30 in-vitro HDEAMO C[NH+]1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)CC1 ZINC000012421180 568720089 /nfs/dbraw/zinc/72/00/89/568720089.db2.gz HPXAFLAUYXRSRN-UHFFFAOYSA-N 1 1 401.492 1.750 50 30 HDEAMO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([N@@H+](CC)CCN(C)C)C2 ZINC000020540700 519289170 /nfs/dbraw/zinc/28/91/70/519289170.db2.gz PLXKTWIBBSTQOD-QGZVFWFLSA-N 1 1 405.612 1.999 50 30 HDEAMO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(CC)CC[NH+](C)C)C2 ZINC000020540700 519289178 /nfs/dbraw/zinc/28/91/78/519289178.db2.gz PLXKTWIBBSTQOD-QGZVFWFLSA-N 1 1 405.612 1.999 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3OC)NC(=O)N2)CC1 ZINC000067287615 571065754 /nfs/dbraw/zinc/06/57/54/571065754.db2.gz AURKVOJREAABBD-HXUWFJFHSA-N 1 1 414.506 1.670 50 30 HDEAMO COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH2+]CCO)[C@H]2c2ccc(O)cc2)cc1 ZINC000003766485 568867856 /nfs/dbraw/zinc/86/78/56/568867856.db2.gz GWEIBPFKTCZAIE-IBGZPJMESA-N 1 1 412.442 1.561 50 30 HDEAMO N#Cc1ccc(N2CCC[C@@H](N3CCN(CC[N@H+]4CCCOCC4)CC3)C2=O)cc1 ZINC000170610749 569245437 /nfs/dbraw/zinc/24/54/37/569245437.db2.gz CVWOCCDSLYVTGT-JOCHJYFZSA-N 1 1 411.550 1.394 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(F)c3)NC(=O)N2)CC1 ZINC000067287285 571064971 /nfs/dbraw/zinc/06/49/71/571064971.db2.gz RUNOYUHBKJLBAG-LJQANCHMSA-N 1 1 402.470 1.800 50 30 HDEAMO C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3ccc(OCC)cc3)C2C(=O)OC)CC1 ZINC000067287220 571065011 /nfs/dbraw/zinc/06/50/11/571065011.db2.gz CHEQFELIWZREFP-FQEVSTJZSA-N 1 1 414.506 1.670 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(OCC)cc3)NC(=O)N2)CC1 ZINC000067287220 571065015 /nfs/dbraw/zinc/06/50/15/571065015.db2.gz CHEQFELIWZREFP-FQEVSTJZSA-N 1 1 414.506 1.670 50 30 HDEAMO C=C(C)Cn1c(N2CC[NH+](Cc3ccc(F)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952561 518639321 /nfs/dbraw/zinc/63/93/21/518639321.db2.gz RTMHNESMPFGLRT-UHFFFAOYSA-N 1 1 412.469 1.461 50 30 HDEAMO CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CC[NH+](CCO)CC1)OCO3 ZINC000019371760 558879176 /nfs/dbraw/zinc/87/91/76/558879176.db2.gz FWAAAQPKIKEMDI-UHFFFAOYSA-N 1 1 418.450 1.271 50 30 HDEAMO COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH2+]CCO)[C@@H]2c2ccc(O)cc2)cc1 ZINC000003766486 568868132 /nfs/dbraw/zinc/86/81/32/568868132.db2.gz GWEIBPFKTCZAIE-LJQANCHMSA-N 1 1 412.442 1.561 50 30 HDEAMO COC(=O)c1ccsc1N1CC[C@H]([N@@H+](C)CCCc2[nH]nc(N)c2C#N)C1=O ZINC000089346079 569058671 /nfs/dbraw/zinc/05/86/71/569058671.db2.gz BTMSYGKFPHNWEQ-AWEZNQCLSA-N 1 1 402.480 1.382 50 30 HDEAMO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@H]1c1cccnc1 ZINC000025179960 526268167 /nfs/dbraw/zinc/26/81/67/526268167.db2.gz LIZQBQSHPYTAQN-KRWDZBQOSA-N 1 1 401.850 1.895 50 30 HDEAMO C=C(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1 ZINC000004942605 560881808 /nfs/dbraw/zinc/88/18/08/560881808.db2.gz OREHXHLYUMHRGO-UHFFFAOYSA-N 1 1 408.506 1.478 50 30 HDEAMO C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C(=O)NC1=S ZINC000015023543 569004368 /nfs/dbraw/zinc/00/43/68/569004368.db2.gz LTTDPBPLIGUJHN-KXBFYZLASA-N 1 1 415.475 1.527 50 30 HDEAMO CN(C)[C@@H]1CC[N@H+](CCCN2CC3(CCN(c4ncccc4C#N)CC3)OC2=O)C1 ZINC000077541926 569391952 /nfs/dbraw/zinc/39/19/52/569391952.db2.gz SWLMTVMZOWLFGX-LJQANCHMSA-N 1 1 412.538 1.770 50 30 HDEAMO CN(C)[C@@H]1CC[N@@H+](CCCN2CC3(CCN(c4ncccc4C#N)CC3)OC2=O)C1 ZINC000077541926 569391953 /nfs/dbraw/zinc/39/19/53/569391953.db2.gz SWLMTVMZOWLFGX-LJQANCHMSA-N 1 1 412.538 1.770 50 30 HDEAMO N#Cc1nccnc1N1CC[NH+](C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 ZINC000067673040 569398010 /nfs/dbraw/zinc/39/80/10/569398010.db2.gz AQAZFHCBIHECSL-QHCPKHFHSA-N 1 1 420.517 1.066 50 30 HDEAMO COc1ccc(C(=[NH2+])NOC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC ZINC000004723535 557586651 /nfs/dbraw/zinc/58/66/51/557586651.db2.gz KSCBXXRGSRAWSZ-UHFFFAOYSA-N 1 1 411.414 1.944 50 30 HDEAMO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1cccc(O)c1 ZINC000019933465 558311102 /nfs/dbraw/zinc/31/11/02/558311102.db2.gz PDGSXNRFHYEIHS-GOSISDBHSA-N 1 1 400.406 1.692 50 30 HDEAMO C=CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1 ZINC000005147928 559252914 /nfs/dbraw/zinc/25/29/14/559252914.db2.gz VOPYTPTWVZAVQI-UHFFFAOYSA-N 1 1 414.897 1.433 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OC)[C@H](c3cccc(OC)c3)NC(=O)N2)CC1 ZINC000067287842 571065586 /nfs/dbraw/zinc/06/55/86/571065586.db2.gz CXOUQENMCOFYID-IBGZPJMESA-N 1 1 400.479 1.280 50 30 HDEAMO C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OC)CC1 ZINC000067287842 571065589 /nfs/dbraw/zinc/06/55/89/571065589.db2.gz CXOUQENMCOFYID-IBGZPJMESA-N 1 1 400.479 1.280 50 30 HDEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1)C(C)C ZINC000036207543 518304698 /nfs/dbraw/zinc/30/46/98/518304698.db2.gz RDEACWVUYRAEOF-ZDUSSCGKSA-N 1 1 407.492 1.301 50 30 HDEAMO C#CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1)C(C)C ZINC000036207543 518304707 /nfs/dbraw/zinc/30/47/07/518304707.db2.gz RDEACWVUYRAEOF-ZDUSSCGKSA-N 1 1 407.492 1.301 50 30 HDEAMO N#Cc1ccc(OC[C@H](O)C[NH+]2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1 ZINC000022820579 557832748 /nfs/dbraw/zinc/83/27/48/557832748.db2.gz VLFHWRZEZAGPPI-GOSISDBHSA-N 1 1 418.501 1.641 50 30 HDEAMO COc1ccc(C=C2SC(=O)N(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1OC ZINC000082055735 559036319 /nfs/dbraw/zinc/03/63/19/559036319.db2.gz DTLWRBYTOFBODM-WJDWOHSUSA-N 1 1 420.491 1.859 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)CC1 ZINC000067287943 571065466 /nfs/dbraw/zinc/06/54/66/571065466.db2.gz AYDRAXUWULHBCN-HXUWFJFHSA-N 1 1 414.506 1.670 50 30 HDEAMO C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3ccc(OC)cc3)C2C(=O)OCC)CC1 ZINC000067287943 571065467 /nfs/dbraw/zinc/06/54/67/571065467.db2.gz AYDRAXUWULHBCN-HXUWFJFHSA-N 1 1 414.506 1.670 50 30 HDEAMO C=CCC(O)(CC=C)C[NH2+]Cc1ccc(OC[C@@H](O)CN2CCN(C)CC2)cc1 ZINC000022913157 518687301 /nfs/dbraw/zinc/68/73/01/518687301.db2.gz LLMXDSNEQYSTTN-NRFANRHFSA-N 1 1 403.567 1.647 50 30 HDEAMO C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C[NH3+] ZINC000020611485 525355822 /nfs/dbraw/zinc/35/58/22/525355822.db2.gz XEXJOPLDBYLHLY-OSKMNGBNSA-N 1 1 419.518 1.291 50 30 biogenic HDEAMO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1 ZINC000022820572 557832662 /nfs/dbraw/zinc/83/26/62/557832662.db2.gz VLFHWRZEZAGPPI-SFHVURJKSA-N 1 1 418.501 1.641 50 30 HDEAMO CN(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)C(=O)COc1ccccc1C#N ZINC000023718776 559179544 /nfs/dbraw/zinc/17/95/44/559179544.db2.gz JOJAILVRRZQFCT-UHFFFAOYSA-N 1 1 406.486 1.740 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OC)[C@@H](c3ccccc3Cl)NC(=O)N2)CC1 ZINC000067285842 571064520 /nfs/dbraw/zinc/06/45/20/571064520.db2.gz LZTURQGOBYFIPX-GOSISDBHSA-N 1 1 404.898 1.925 50 30 HDEAMO C#CCNS(=O)(=O)c1cccc(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)c1 ZINC000045568459 518290785 /nfs/dbraw/zinc/29/07/85/518290785.db2.gz VLULNDNZWBMDGY-UHFFFAOYSA-N 1 1 419.547 1.363 50 30 HDEAMO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccc(O)cc1 ZINC000019933286 558311062 /nfs/dbraw/zinc/31/10/62/558311062.db2.gz SXSVKWCZLVPUNA-GOSISDBHSA-N 1 1 400.406 1.692 50 30 HDEAMO C=C(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)CC1 ZINC000004316529 568962329 /nfs/dbraw/zinc/96/23/29/568962329.db2.gz ILSLKEKEOPQSGL-UHFFFAOYSA-N 1 1 412.469 1.309 50 30 HDEAMO C=CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)CC1 ZINC000004316534 568962445 /nfs/dbraw/zinc/96/24/45/568962445.db2.gz FNPGCQGPWHTNOF-UHFFFAOYSA-N 1 1 414.897 1.433 50 30 HDEAMO CCN1CC[NH+](CCCN2CC3(CCN(c4ncccc4C#N)CC3)OC2=O)CC1 ZINC000077426450 569391681 /nfs/dbraw/zinc/39/16/81/569391681.db2.gz IBEKJZBPKFJATJ-UHFFFAOYSA-N 1 1 412.538 1.772 50 30 HDEAMO C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3ccc(OCC)cc3)C2C(=O)OC)CC1 ZINC000067287217 571065046 /nfs/dbraw/zinc/06/50/46/571065046.db2.gz CHEQFELIWZREFP-HXUWFJFHSA-N 1 1 414.506 1.670 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(OCC)cc3)NC(=O)N2)CC1 ZINC000067287217 571065053 /nfs/dbraw/zinc/06/50/53/571065053.db2.gz CHEQFELIWZREFP-HXUWFJFHSA-N 1 1 414.506 1.670 50 30 HDEAMO C#CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C ZINC000036207231 518312796 /nfs/dbraw/zinc/31/27/96/518312796.db2.gz IMTFQNMRBXJVDP-CQSZACIVSA-N 1 1 421.519 1.691 50 30 HDEAMO C#CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C ZINC000036207231 518312805 /nfs/dbraw/zinc/31/28/05/518312805.db2.gz IMTFQNMRBXJVDP-CQSZACIVSA-N 1 1 421.519 1.691 50 30 HDEAMO Cc1ccc(S(=O)(=O)N/N=C2/C3CN4CC2(c2ccccc2)C[N@H+](C3)CC4)cc1 ZINC000030738233 525516681 /nfs/dbraw/zinc/51/66/81/525516681.db2.gz UDLXWFKNLSZKMY-LNVKXUELSA-N 1 1 410.543 1.828 50 30 HDEAMO Cc1ccc(S(=O)(=O)N/N=C2/C3CN4CC2(c2ccccc2)C[N@@H+](C3)CC4)cc1 ZINC000030738233 525516689 /nfs/dbraw/zinc/51/66/89/525516689.db2.gz UDLXWFKNLSZKMY-LNVKXUELSA-N 1 1 410.543 1.828 50 30 HDEAMO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccc(O)cc1 ZINC000019933283 558311149 /nfs/dbraw/zinc/31/11/49/558311149.db2.gz SXSVKWCZLVPUNA-SFHVURJKSA-N 1 1 400.406 1.692 50 30 HDEAMO COc1cccc(C[NH+]2CCC(C)(C#N)CC2)c1OC[C@H](O)CN1CCOCC1 ZINC000095512501 559084287 /nfs/dbraw/zinc/08/42/87/559084287.db2.gz GHCIZXHMLLQNFD-LJQANCHMSA-N 1 1 403.523 1.893 50 30 HDEAMO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C1 ZINC000252477580 569288562 /nfs/dbraw/zinc/28/85/62/569288562.db2.gz QXVTVLMMXNQKGM-OKZBNKHCSA-N 1 1 420.554 1.352 50 30 HDEAMO CN(C)[C@H]1CC[N@H+](CCCN2CC3(CCN(c4ncccc4C#N)CC3)OC2=O)C1 ZINC000077541928 569392040 /nfs/dbraw/zinc/39/20/40/569392040.db2.gz SWLMTVMZOWLFGX-IBGZPJMESA-N 1 1 412.538 1.770 50 30 HDEAMO CN(C)[C@H]1CC[N@@H+](CCCN2CC3(CCN(c4ncccc4C#N)CC3)OC2=O)C1 ZINC000077541928 569392042 /nfs/dbraw/zinc/39/20/42/569392042.db2.gz SWLMTVMZOWLFGX-IBGZPJMESA-N 1 1 412.538 1.770 50 30 HDEAMO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1cccnc1 ZINC000025179969 526268215 /nfs/dbraw/zinc/26/82/15/526268215.db2.gz LIZQBQSHPYTAQN-QGZVFWFLSA-N 1 1 401.850 1.895 50 30 HDEAMO CN(C)[C@H]1CC[N@H+](CCCN2CC3(CCN(c4cccc(C#N)n4)CC3)OC2=O)C1 ZINC000077457408 569391745 /nfs/dbraw/zinc/39/17/45/569391745.db2.gz NKNWIUMFDXUOMU-IBGZPJMESA-N 1 1 412.538 1.770 50 30 HDEAMO CN(C)[C@H]1CC[N@@H+](CCCN2CC3(CCN(c4cccc(C#N)n4)CC3)OC2=O)C1 ZINC000077457408 569391746 /nfs/dbraw/zinc/39/17/46/569391746.db2.gz NKNWIUMFDXUOMU-IBGZPJMESA-N 1 1 412.538 1.770 50 30 HDEAMO N#Cc1nccnc1N1CC[NH+](C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 ZINC000067673041 569397989 /nfs/dbraw/zinc/39/79/89/569397989.db2.gz AQAZFHCBIHECSL-HSZRJFAPSA-N 1 1 420.517 1.066 50 30 HDEAMO C=CCC(O)(CC=C)C[NH2+]Cc1ccc(OC[C@H](O)CN2CCN(C)CC2)cc1 ZINC000022913154 518688053 /nfs/dbraw/zinc/68/80/53/518688053.db2.gz LLMXDSNEQYSTTN-OAQYLSRUSA-N 1 1 403.567 1.647 50 30 HDEAMO N#Cc1ccc(N2CCC[C@H](N3CCN(CC[N@H+]4CCCOCC4)CC3)C2=O)cc1 ZINC000170610748 569245450 /nfs/dbraw/zinc/24/54/50/569245450.db2.gz CVWOCCDSLYVTGT-QFIPXVFZSA-N 1 1 411.550 1.394 50 30 HDEAMO CCN1CC[NH+](CCCN2CC3(CCN(c4cccc(C#N)n4)CC3)OC2=O)CC1 ZINC000077539396 569391963 /nfs/dbraw/zinc/39/19/63/569391963.db2.gz ZYSOQECLLRBNBT-UHFFFAOYSA-N 1 1 412.538 1.772 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OC)[C@@H](c3ccccc3OCC)NC(=O)N2)CC1 ZINC000067287915 571065606 /nfs/dbraw/zinc/06/56/06/571065606.db2.gz LZBISGAISXGVMG-HXUWFJFHSA-N 1 1 414.506 1.670 50 30 HDEAMO C#CCOC[C@@H](O)C[N@@H+](CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207266 518297698 /nfs/dbraw/zinc/29/76/98/518297698.db2.gz NYZINMJEASGBOE-AWEZNQCLSA-N 1 1 421.519 1.692 50 30 HDEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207266 518297704 /nfs/dbraw/zinc/29/77/04/518297704.db2.gz NYZINMJEASGBOE-AWEZNQCLSA-N 1 1 421.519 1.692 50 30 HDEAMO C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C(=O)NC1=S ZINC000033821856 518844722 /nfs/dbraw/zinc/84/47/22/518844722.db2.gz LTTDPBPLIGUJHN-HNAYVOBHSA-N 1 1 415.475 1.527 50 30 HDEAMO COc1ccc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1S(=O)(=O)N(C)C ZINC000013733247 558860783 /nfs/dbraw/zinc/86/07/83/558860783.db2.gz RVMDYYUEWXAPLL-UHFFFAOYSA-N 1 1 405.480 1.224 50 30 HDEAMO C=CCN1C(=O)NC(=O)C(=CNc2ccc(C(=O)OCC[NH+](CC)CC)cc2)C1=O ZINC000100108436 559151618 /nfs/dbraw/zinc/15/16/18/559151618.db2.gz ONHXKMIDOKASSC-VKAVYKQESA-N 1 1 414.462 1.745 50 30 HDEAMO C=C(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)CC1 ZINC000004316504 568962155 /nfs/dbraw/zinc/96/21/55/568962155.db2.gz AZPFSVOGJASOTR-UHFFFAOYSA-N 1 1 408.506 1.478 50 30 HDEAMO COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000022145200 525387211 /nfs/dbraw/zinc/38/72/11/525387211.db2.gz HOPMBEQISUMHQC-IBGZPJMESA-N 1 1 414.433 1.995 50 30 HDEAMO Cc1ccc(NC(=O)[C@@H](C)N2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000033040173 525968622 /nfs/dbraw/zinc/96/86/22/525968622.db2.gz JIQITLAEFHNLCZ-MRXNPFEDSA-N 1 1 410.540 1.240 50 30 HDEAMO C=C(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1 ZINC000004316540 568962477 /nfs/dbraw/zinc/96/24/77/568962477.db2.gz YEURRRNGTHYCMQ-UHFFFAOYSA-N 1 1 408.506 1.364 50 30 HDEAMO C#CCn1c2cc(Cl)ccc2cc(C[NH+]2CCN(CC(=O)NC(C)C)CC2)c1=O ZINC000020600451 518342174 /nfs/dbraw/zinc/34/21/74/518342174.db2.gz OAMVKGMEOQLLQN-UHFFFAOYSA-N 1 1 414.937 1.930 50 30 HDEAMO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)ONC(=[NH2+])c2ccccc2)cc1 ZINC000005060388 557632574 /nfs/dbraw/zinc/63/25/74/557632574.db2.gz OLLOCCNRBZSZMB-INIZCTEOSA-N 1 1 401.444 1.538 50 30 HDEAMO C[NH+](C)C1(CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)Cc2ccccc2C1 ZINC000072295403 558748432 /nfs/dbraw/zinc/74/84/32/558748432.db2.gz VJLQLAHWQANZBE-UHFFFAOYSA-N 1 1 411.527 1.688 50 30 HDEAMO C=C(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1 ZINC000005147935 559252906 /nfs/dbraw/zinc/25/29/06/559252906.db2.gz AJIDHEWQBQKZTF-UHFFFAOYSA-N 1 1 422.533 1.754 50 30 HDEAMO N#Cc1ccc(NC(=O)CC[NH+]2CCN(C(=O)CN3CCOCC3)CC2)cc1Cl ZINC000021433948 568702230 /nfs/dbraw/zinc/70/22/30/568702230.db2.gz MUNTVBVUUBWYOW-UHFFFAOYSA-N 1 1 419.913 1.017 50 30 HDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)CC1 ZINC000067287837 571065451 /nfs/dbraw/zinc/06/54/51/571065451.db2.gz CXOUQENMCOFYID-LJQANCHMSA-N 1 1 400.479 1.280 50 30 HDEAMO C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3cccc(OC)c3)C2C(=O)OC)CC1 ZINC000067287837 571065453 /nfs/dbraw/zinc/06/54/53/571065453.db2.gz CXOUQENMCOFYID-LJQANCHMSA-N 1 1 400.479 1.280 50 30 HDEAMO