smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@](C)(CNC(=O)OC(C)(C)C)NCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000084456911 568949282 /nfs/dbraw/zinc/94/92/82/568949282.db2.gz NDLBXXOPIMIUHG-HXUWFJFHSA-N 0 3 408.499 3.452 50 5 HGBAHN CN(C)Cc1cccc(CNc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])c1 ZINC000012545318 568850268 /nfs/dbraw/zinc/85/02/68/568850268.db2.gz BXXNSKDDANVPSS-UHFFFAOYSA-N 0 3 420.535 3.345 50 5 HGBAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000010333604 571300580 /nfs/dbraw/zinc/30/05/80/571300580.db2.gz RYLLLUGJXUEGBO-FQEVSTJZSA-N 0 3 424.432 3.245 50 5 HGBAHN CN(C)[C@H](CNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000010333831 571300645 /nfs/dbraw/zinc/30/06/45/571300645.db2.gz YSIJZAJANONUMS-HXUWFJFHSA-N 0 3 406.442 3.106 50 5 HGBAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1 ZINC000072329428 559177278 /nfs/dbraw/zinc/17/72/78/559177278.db2.gz JMPDFNDJXKTCTL-UHFFFAOYSA-N 0 3 405.458 3.379 50 5 HGBAHN CCOC(=O)C1=C(CN(C(C)C)C(C)C)N(C)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000055246622 569396224 /nfs/dbraw/zinc/39/62/24/569396224.db2.gz AHUHMRQRLZOEJP-LJQANCHMSA-N 0 3 418.494 3.227 50 5 HGBAHN O=C(CN1CCCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000014813099 560852455 /nfs/dbraw/zinc/85/24/55/560852455.db2.gz HDFQJYBEGUHZNL-UHFFFAOYSA-N 0 3 402.882 3.395 50 5 HGBAHN CC[C@H](C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035870407 569063954 /nfs/dbraw/zinc/06/39/54/569063954.db2.gz YYRJTCMUCLUMSE-PAXLWEDBSA-N 0 3 400.523 3.115 50 5 HGBAHN O=C1C2ON(c3ccccc3)[C@H](c3cccnc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000102728725 560822122 /nfs/dbraw/zinc/82/21/22/560822122.db2.gz SIPUPZSEKHAJRB-XUVXKRRUSA-N 0 3 416.393 3.041 50 5 HGBAHN CCCCOc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000006783197 569120633 /nfs/dbraw/zinc/12/06/33/569120633.db2.gz SKEXRTWFRRASLF-HKUYNNGSSA-N 0 3 409.398 3.066 50 5 HGBAHN CN(C)C[C@@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](O)c1ccccc1 ZINC000058145380 568891749 /nfs/dbraw/zinc/89/17/49/568891749.db2.gz XMLZHAIVQDTSHD-KDOFPFPSSA-N 0 3 406.870 3.281 50 5 HGBAHN O=C1C[C@H](NCCc2c[nH]c3ccc(Cl)cc23)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000018240746 569414058 /nfs/dbraw/zinc/41/40/58/569414058.db2.gz DSCPAFUZLWHFBF-SFHVURJKSA-N 0 3 412.833 3.194 50 5 HGBAHN COc1ccccc1N1CCN(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000001143592 537068120 /nfs/dbraw/zinc/06/81/20/537068120.db2.gz WAYSXSPPLWBABR-UHFFFAOYSA-N 0 3 410.518 3.390 50 5 HGBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccncc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000017917892 560730561 /nfs/dbraw/zinc/73/05/61/560730561.db2.gz AFCTZKYPTZBVGN-HSALFYBXSA-N 0 3 416.393 3.041 50 5 HGBAHN CCOC(=O)C1=C(CN(C(C)C)C(C)C)N(C)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000055246624 569396233 /nfs/dbraw/zinc/39/62/33/569396233.db2.gz AHUHMRQRLZOEJP-IBGZPJMESA-N 0 3 418.494 3.227 50 5 HGBAHN O=C1C2ON(c3ccccc3)[C@H](c3cccnc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000009313267 571247196 /nfs/dbraw/zinc/24/71/96/571247196.db2.gz SIPUPZSEKHAJRB-VAMGGRTRSA-N 0 3 416.393 3.041 50 5 HGBAHN CCCCOc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000103140264 560838772 /nfs/dbraw/zinc/83/87/72/560838772.db2.gz SKEXRTWFRRASLF-IEBWSBKVSA-N 0 3 409.398 3.066 50 5 HGBAHN CC(C)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccc3)[C@@H]2C1 ZINC000106606219 560892785 /nfs/dbraw/zinc/89/27/85/560892785.db2.gz BGHKSHKMTXEAFR-GGAORHGYSA-N 0 3 422.529 3.025 50 5 HGBAHN Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)N(C)C ZINC000010333834 571300678 /nfs/dbraw/zinc/30/06/78/571300678.db2.gz DOKXZDNTPFPYJM-NRFANRHFSA-N 0 3 420.469 3.414 50 5 HGBAHN O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 ZINC000025230045 568760322 /nfs/dbraw/zinc/76/03/22/568760322.db2.gz OUEVNJFJTWRQDM-AZUAARDMSA-N 0 3 414.458 3.333 50 5 HGBAHN CCN1CCC(N(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1 ZINC000012644515 568885586 /nfs/dbraw/zinc/88/55/86/568885586.db2.gz HYTDOAQENJRIAG-UHFFFAOYSA-N 0 3 424.567 3.080 50 5 HGBAHN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN(C)Cc1ccccc1N1CCOCC1 ZINC000026336465 569031327 /nfs/dbraw/zinc/03/13/27/569031327.db2.gz ZCZGQGISAQJZFN-UHFFFAOYSA-N 0 3 412.490 3.200 50 5 HGBAHN Cc1c(NC(=O)CCN2CCC(NC(=O)c3ccccc3)CC2)cccc1[N+](=O)[O-] ZINC000026342426 569031381 /nfs/dbraw/zinc/03/13/81/569031381.db2.gz RETNBGHTANDXJM-UHFFFAOYSA-N 0 3 410.474 3.126 50 5 HGBAHN CC[C@H](C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000169681796 569127710 /nfs/dbraw/zinc/12/77/10/569127710.db2.gz YYRJTCMUCLUMSE-ZRCAFCQKSA-N 0 3 400.523 3.115 50 5 HGBAHN O=C1C[C@@H](NCCc2c[nH]c3ccc(Cl)cc23)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000009669338 569393795 /nfs/dbraw/zinc/39/37/95/569393795.db2.gz DSCPAFUZLWHFBF-GOSISDBHSA-N 0 3 412.833 3.194 50 5 HGBAHN Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)N(C)C ZINC000010333839 571300714 /nfs/dbraw/zinc/30/07/14/571300714.db2.gz DOKXZDNTPFPYJM-OAQYLSRUSA-N 0 3 420.469 3.414 50 5 HGBAHN CN(C)C[C@@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](O)c1ccccc1 ZINC000058145367 568891721 /nfs/dbraw/zinc/89/17/21/568891721.db2.gz XMLZHAIVQDTSHD-RDTXWAMCSA-N 0 3 406.870 3.281 50 5 HGBAHN Cc1c(NC(=O)CCN2CCC[C@H](c3nnc4ccccn43)C2)cccc1[N+](=O)[O-] ZINC000084041661 568933650 /nfs/dbraw/zinc/93/36/50/568933650.db2.gz HPGGSPIVNDUCAM-INIZCTEOSA-N 0 3 408.462 3.154 50 5 HGBAHN CC(C)C[C@@](C)(CNC(=O)OC(C)(C)C)NCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000084456909 568949291 /nfs/dbraw/zinc/94/92/91/568949291.db2.gz NDLBXXOPIMIUHG-FQEVSTJZSA-N 0 3 408.499 3.452 50 5 HGBAHN O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCN(C2CCCCC2)CC1 ZINC000089814092 569266379 /nfs/dbraw/zinc/26/63/79/569266379.db2.gz HREWKXALSRDEBE-UHFFFAOYSA-N 0 3 400.523 3.288 50 5 HGBAHN O=C(NCc1ccccc1CN1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000010282017 571299298 /nfs/dbraw/zinc/29/92/98/571299298.db2.gz DFYQIPUYHUPEQQ-UHFFFAOYSA-N 0 3 411.458 3.282 50 5 HGBAHN C[C@@H](NC(=O)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000004688197 132283456 /nfs/dbraw/zinc/28/34/56/132283456.db2.gz RYWQMHGZCLKYJN-LRYXAPPNSA-N 0 3 412.534 3.339 50 5 HGBAHN CCCCOc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000100840992 560759797 /nfs/dbraw/zinc/75/97/97/560759797.db2.gz SKEXRTWFRRASLF-MJGOQNOKSA-N 0 3 409.398 3.066 50 5 HGBAHN O=[N+]([O-])c1cccc(OC[C@H](O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 ZINC000025230040 568760374 /nfs/dbraw/zinc/76/03/74/568760374.db2.gz OUEVNJFJTWRQDM-UYAOXDASSA-N 0 3 414.458 3.333 50 5 HGBAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccccc1[N+](=O)[O-])c1cccc2ccccc21 ZINC000010333750 571300730 /nfs/dbraw/zinc/30/07/30/571300730.db2.gz WXWKYVUNHXRORZ-FQEVSTJZSA-N 0 3 406.442 3.106 50 5 HGBAHN C[C@]12CC3CC(NC(=O)c4ccc(N5CCNCC5)c([N+](=O)[O-])c4)(C1)C[C@@](C)(C3)C2 ZINC000004688193 132283467 /nfs/dbraw/zinc/28/34/67/132283467.db2.gz NZWRVXMQYHWDNI-QLOAFGCXSA-N 0 3 412.534 3.483 50 5 HGBAHN COc1ccccc1N1CCN(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000004600000 537068033 /nfs/dbraw/zinc/06/80/33/537068033.db2.gz CNJOBTJGAOARBV-UHFFFAOYSA-N 0 3 410.518 3.390 50 5 HGBAHN O=C1N=C2N(CCN3CCCCC3)c3ccccc3N2/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000029747838 568828692 /nfs/dbraw/zinc/82/86/92/568828692.db2.gz YDNKNLRLWFNANL-JXAWBTAJSA-N 0 3 407.430 3.237 50 5 HGBAHN CC1CC[NH+](Cc2ccc(C[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000013013263 569050899 /nfs/dbraw/zinc/05/08/99/569050899.db2.gz DSUXAMAFHUUBLS-UHFFFAOYSA-N 0 3 403.504 3.305 50 5 HGBAHN Cc1ccc([C@@H](CNC(=O)c2cc([N+](=O)[O-])ccc2SCCO)N(C)C)cc1 ZINC000095451488 568614687 /nfs/dbraw/zinc/61/46/87/568614687.db2.gz YRQGPMWQXFPQBT-GOSISDBHSA-N 0 3 403.504 3.020 50 5 HGBAHN CN(C)CCNC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000010312751 571300115 /nfs/dbraw/zinc/30/01/15/571300115.db2.gz LUTJEDNGAGKXLD-UHFFFAOYSA-N 0 3 422.441 3.399 50 5 HGBAHN O=[N+]([O-])c1cccc(OC[C@H](O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 ZINC000247330340 558864191 /nfs/dbraw/zinc/86/41/91/558864191.db2.gz OUEVNJFJTWRQDM-QUCCMNQESA-N 0 3 414.458 3.333 50 5 HGBAHN O=C1C2ON(c3ccccc3)[C@@H](c3cccnc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000226985184 568825852 /nfs/dbraw/zinc/82/58/52/568825852.db2.gz SIPUPZSEKHAJRB-SLFFLAALSA-N 0 3 416.393 3.041 50 5 HGBAHN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NC1CCN(C2CC2)CC1 ZINC000014327137 569259409 /nfs/dbraw/zinc/25/94/09/569259409.db2.gz XAHPYZMUVBDWLY-UHFFFAOYSA-N 0 3 422.551 3.198 50 5 HGBAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2nc3ccccc3c(=O)n2c1 ZINC000004659326 558872426 /nfs/dbraw/zinc/87/24/26/558872426.db2.gz PSZAUBXQDMSKND-UHFFFAOYSA-N 0 3 412.493 3.242 50 5 HGBAHN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1 ZINC000004681495 558893485 /nfs/dbraw/zinc/89/34/85/558893485.db2.gz XERCSJBANJOLLK-UHFFFAOYSA-N 0 3 408.502 3.017 50 5 HGBAHN CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005178933 559289288 /nfs/dbraw/zinc/28/92/88/559289288.db2.gz BFMBFZCCBYNKNT-LJQANCHMSA-N 0 3 407.426 3.198 50 5 HGBAHN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN(CCN(C)C)Cc1ccccc1F ZINC000079023187 569424424 /nfs/dbraw/zinc/42/44/24/569424424.db2.gz XTFOLUHVRONBTO-UHFFFAOYSA-N 0 3 402.470 3.435 50 5 HGBAHN CN(C)[C@H](CNC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000005688028 560783915 /nfs/dbraw/zinc/78/39/15/560783915.db2.gz FXIFBVGSCYGBRD-QGZVFWFLSA-N 0 3 410.396 3.445 50 5 HGBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccncc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000102736320 560822976 /nfs/dbraw/zinc/82/29/76/560822976.db2.gz AFCTZKYPTZBVGN-XUVXKRRUSA-N 0 3 416.393 3.041 50 5 HGBAHN O=[N+]([O-])c1ccc(NCCNCCOc2nonc2-c2ccccc2)c2ncccc12 ZINC000008781112 571118887 /nfs/dbraw/zinc/11/88/87/571118887.db2.gz TXNQSKKHVDSDOU-UHFFFAOYSA-N 0 3 420.429 3.274 50 5 HGBAHN CCN1CCN(c2ccc(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])c(C)c2)CC1 ZINC000057681192 568858189 /nfs/dbraw/zinc/85/81/89/568858189.db2.gz XIWVWMBAGQFKCK-UHFFFAOYSA-N 0 3 418.519 3.192 50 5 HGBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccncc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000009191018 571235672 /nfs/dbraw/zinc/23/56/72/571235672.db2.gz AFCTZKYPTZBVGN-VAMGGRTRSA-N 0 3 416.393 3.041 50 5 HGBAHN O=C1N=C2N(CCN3CCCCC3)c3ccccc3N2/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000004607878 558847869 /nfs/dbraw/zinc/84/78/69/558847869.db2.gz YDNKNLRLWFNANL-NBVRZTHBSA-N 0 3 407.430 3.237 50 5 HGBAHN CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000005178948 559289267 /nfs/dbraw/zinc/28/92/67/559289267.db2.gz BFMBFZCCBYNKNT-IBGZPJMESA-N 0 3 407.426 3.198 50 5 HGBAHN CCN1CCC[C@H]1CN/C=C1\c2ccccc2C(=O)N(c2ccccc2[N+](=O)[O-])C1=O ZINC000020503347 568618610 /nfs/dbraw/zinc/61/86/10/568618610.db2.gz QMMMSFPNYVHQDN-DAMBIUFKSA-N 0 3 420.469 3.197 50 5 HGBAHN CN(C)C[C@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](O)c1ccccc1 ZINC000058145394 568891754 /nfs/dbraw/zinc/89/17/54/568891754.db2.gz XMLZHAIVQDTSHD-KSSFIOAISA-N 0 3 406.870 3.281 50 5 HGBAHN Cc1c(NC(=O)CCN2CCC[C@@H](c3nnc4ccccn43)C2)cccc1[N+](=O)[O-] ZINC000084041665 568933612 /nfs/dbraw/zinc/93/36/12/568933612.db2.gz HPGGSPIVNDUCAM-MRXNPFEDSA-N 0 3 408.462 3.154 50 5 HGBAHN O=[N+]([O-])c1cnc(NC2CCN(CCOc3ccc(F)cc3)CC2)nc1NC1CC1 ZINC000084414940 568948922 /nfs/dbraw/zinc/94/89/22/568948922.db2.gz NVTGOQYUPFZZNF-UHFFFAOYSA-N 0 3 416.457 3.054 50 5 HGBAHN CC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035870405 569063983 /nfs/dbraw/zinc/06/39/83/569063983.db2.gz YYRJTCMUCLUMSE-NYSBEXSLSA-N 0 3 400.523 3.115 50 5 HGBAHN CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002440873 569400604 /nfs/dbraw/zinc/40/06/04/569400604.db2.gz XHBITTRYESHDPY-IBGZPJMESA-N 0 3 407.426 3.198 50 5 HGBAHN CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002440875 569400651 /nfs/dbraw/zinc/40/06/51/569400651.db2.gz XHBITTRYESHDPY-LJQANCHMSA-N 0 3 407.426 3.198 50 5 HGBAHN O=C(CNCCCNc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1 ZINC000005799429 568733672 /nfs/dbraw/zinc/73/36/72/568733672.db2.gz UYEQUTAKQHVLPN-UHFFFAOYSA-N 0 3 407.268 3.388 50 5 HGBAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)N(C)C)c([N+](=O)[O-])c1 ZINC000010333760 571300689 /nfs/dbraw/zinc/30/06/89/571300689.db2.gz SFNYSCCTQQKSFP-NRFANRHFSA-N 0 3 420.469 3.414 50 5 HGBAHN CCN1CCC[C@@H]1CN/C=C1\c2ccccc2C(=O)N(c2ccccc2[N+](=O)[O-])C1=O ZINC000020503345 568618753 /nfs/dbraw/zinc/61/87/53/568618753.db2.gz QMMMSFPNYVHQDN-ORMOWBNMSA-N 0 3 420.469 3.197 50 5 HGBAHN CCN(CC)CCN(Cc1cccs1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000048313200 568439169 /nfs/dbraw/zinc/43/91/69/568439169.db2.gz ZZKBLEDJUFQEAV-UHFFFAOYSA-N 0 3 411.549 3.497 50 5 HGBAHN N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002940005 568818347 /nfs/dbraw/zinc/81/83/47/568818347.db2.gz WUPRQQSXICDUSQ-UHFFFAOYSA-N 0 3 407.474 3.199 50 5 HGBAHN CC(C)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3ccccc3)[C@@H]2C1 ZINC000035870401 569063962 /nfs/dbraw/zinc/06/39/62/569063962.db2.gz BGHKSHKMTXEAFR-GMAHTHKFSA-N 0 3 422.529 3.025 50 5 HGBAHN O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 ZINC000036427638 569180919 /nfs/dbraw/zinc/18/09/19/569180919.db2.gz OUEVNJFJTWRQDM-ICSRJNTNSA-N 0 3 414.458 3.333 50 5 HGBAHN C[NH2+]C(C)(C)CNc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000089614184 569261292 /nfs/dbraw/zinc/26/12/92/569261292.db2.gz KJVGPPXUBNEXOD-UHFFFAOYSA-N 0 3 406.508 3.422 50 5 HGBAHN Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)N(C)C ZINC000010333850 571300716 /nfs/dbraw/zinc/30/07/16/571300716.db2.gz ZXLHPTHZQQIRKK-OAQYLSRUSA-N 0 3 420.469 3.414 50 5 HGBAHN COc1ccccc1N1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000001166315 132240066 /nfs/dbraw/zinc/24/00/66/132240066.db2.gz GXLQDUYZOPSYSV-UHFFFAOYSA-N 0 3 410.518 3.390 50 5 HGBAHN C[C@H](NC(=O)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000004688195 132283479 /nfs/dbraw/zinc/28/34/79/132283479.db2.gz RYWQMHGZCLKYJN-SCUMNGBJSA-N 0 3 412.534 3.339 50 5 HGBAHN CN(C)[C@@H](CNC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000005688027 560783936 /nfs/dbraw/zinc/78/39/36/560783936.db2.gz FXIFBVGSCYGBRD-KRWDZBQOSA-N 0 3 410.396 3.445 50 5 HGBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccncc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000226991340 568826344 /nfs/dbraw/zinc/82/63/44/568826344.db2.gz AFCTZKYPTZBVGN-SLFFLAALSA-N 0 3 416.393 3.041 50 5 HGBAHN O=C(CN1CCCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000012769412 568950579 /nfs/dbraw/zinc/95/05/79/568950579.db2.gz RPHMMTWLGNIWMY-UHFFFAOYSA-N 0 3 402.882 3.395 50 5 HGBAHN CC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000169681794 569127730 /nfs/dbraw/zinc/12/77/30/569127730.db2.gz YYRJTCMUCLUMSE-DLVCFXQMSA-N 0 3 400.523 3.115 50 5 HGBAHN Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)N(C)C ZINC000010333842 571300651 /nfs/dbraw/zinc/30/06/51/571300651.db2.gz ZXLHPTHZQQIRKK-NRFANRHFSA-N 0 3 420.469 3.414 50 5 HGBAHN O=C1CCC(=O)N1c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000004684422 558895148 /nfs/dbraw/zinc/89/51/48/558895148.db2.gz GNTZTWFDGBGSTQ-UHFFFAOYSA-N 0 3 408.458 3.325 50 5 HGBAHN O=C(NCc1ccccc1CN1CCC(O)CC1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000095979967 568675074 /nfs/dbraw/zinc/67/50/74/568675074.db2.gz ONRPHIAHSGJWER-UHFFFAOYSA-N 0 3 403.866 3.135 50 5 HGBAHN CN1CCN(CCCNC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000253416879 569367293 /nfs/dbraw/zinc/36/72/93/569367293.db2.gz HGYXBOKCLSJEBF-UHFFFAOYSA-N 0 3 414.531 3.113 50 5 HGBAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000010333608 571300648 /nfs/dbraw/zinc/30/06/48/571300648.db2.gz RYLLLUGJXUEGBO-HXUWFJFHSA-N 0 3 424.432 3.245 50 5 HGBAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000010333828 571300658 /nfs/dbraw/zinc/30/06/58/571300658.db2.gz YSIJZAJANONUMS-FQEVSTJZSA-N 0 3 406.442 3.106 50 5 HGBAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)N(C)C)c([N+](=O)[O-])c1 ZINC000010333762 571300699 /nfs/dbraw/zinc/30/06/99/571300699.db2.gz SFNYSCCTQQKSFP-OAQYLSRUSA-N 0 3 420.469 3.414 50 5 HGBAHN CC(C)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3ccccc3)[C@H]2C1 ZINC000247965243 559257113 /nfs/dbraw/zinc/25/71/13/559257113.db2.gz BGHKSHKMTXEAFR-JTHBVZDNSA-N 0 3 422.529 3.025 50 5 HGBAHN CC(C)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccc3)[C@H]2C1 ZINC000247965241 559257127 /nfs/dbraw/zinc/25/71/27/559257127.db2.gz BGHKSHKMTXEAFR-FYYLOGMGSA-N 0 3 422.529 3.025 50 5 HGBAHN O=C1C2ON(c3ccccc3)[C@@H](c3cccnc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000017862188 560729702 /nfs/dbraw/zinc/72/97/02/560729702.db2.gz SIPUPZSEKHAJRB-HSALFYBXSA-N 0 3 416.393 3.041 50 5 HGBAHN Cc1ccc([C@H](CNC(=O)c2cc([N+](=O)[O-])ccc2SCCO)N(C)C)cc1 ZINC000095451489 568614620 /nfs/dbraw/zinc/61/46/20/568614620.db2.gz YRQGPMWQXFPQBT-SFHVURJKSA-N 0 3 403.504 3.020 50 5 HGBAHN CN(C)C[C@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](O)c1ccccc1 ZINC000058145374 568891757 /nfs/dbraw/zinc/89/17/57/568891757.db2.gz XMLZHAIVQDTSHD-KBXCAEBGSA-N 0 3 406.870 3.281 50 5 HGBAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccccc1[N+](=O)[O-])c1cccc2ccccc21 ZINC000010333754 571300712 /nfs/dbraw/zinc/30/07/12/571300712.db2.gz WXWKYVUNHXRORZ-HXUWFJFHSA-N 0 3 406.442 3.106 50 5 HGBAHN