smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NC2CC[NH+](CC(N)=O)CC2)CC1 ZINC000014482369 1070154190 /nfs/dbraw/zinc/15/41/90/1070154190.db2.gz YHKVPRIUEIEAAN-UHFFFAOYSA-N 1 1 467.548 0.370 20 5 JCBDMO O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000014675756 1070155210 /nfs/dbraw/zinc/15/52/10/1070155210.db2.gz OWKKKUBHEQVPJL-UHFFFAOYSA-N 1 1 488.497 0.885 20 5 JCBDMO CN1CCN(S(=O)(=O)c2ccc(N3CC[NH+](C[C@@H]4CCCO4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000015130048 1068013103 /nfs/dbraw/zinc/01/31/03/1068013103.db2.gz OPWNIBBUVXJISJ-KRWDZBQOSA-N 1 1 453.565 0.832 20 5 JCBDMO CN1CCN(S(=O)(=O)c2ccc(N3CC[NH+](C[C@H]4CCCO4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000015130049 1068013180 /nfs/dbraw/zinc/01/31/80/1068013180.db2.gz OPWNIBBUVXJISJ-QGZVFWFLSA-N 1 1 453.565 0.832 20 5 JCBDMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000015406192 1068123050 /nfs/dbraw/zinc/12/30/50/1068123050.db2.gz ZISDFNXFGXFWAH-IBGZPJMESA-N 1 1 483.591 0.374 20 5 JCBDMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000015406195 1068122584 /nfs/dbraw/zinc/12/25/84/1068122584.db2.gz ZISDFNXFGXFWAH-LJQANCHMSA-N 1 1 483.591 0.374 20 5 JCBDMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000015406527 1068122901 /nfs/dbraw/zinc/12/29/01/1068122901.db2.gz AYHXIEOBEVGBJD-IBGZPJMESA-N 1 1 483.591 0.374 20 5 JCBDMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000015406529 1068123126 /nfs/dbraw/zinc/12/31/26/1068123126.db2.gz AYHXIEOBEVGBJD-LJQANCHMSA-N 1 1 483.591 0.374 20 5 JCBDMO CS(=O)(=O)c1ccc(N2CCN(C(=S)NCCC[NH+]3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000018146252 1069341644 /nfs/dbraw/zinc/34/16/44/1069341644.db2.gz QRDDECWEIMEHRH-UHFFFAOYSA-N 1 1 471.605 0.717 20 5 JCBDMO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000023700378 1067738901 /nfs/dbraw/zinc/73/89/01/1067738901.db2.gz CLRSNSKGHCNLNL-MRXNPFEDSA-N 1 1 468.532 0.703 20 5 JCBDMO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000023700381 1067739012 /nfs/dbraw/zinc/73/90/12/1067739012.db2.gz CLRSNSKGHCNLNL-INIZCTEOSA-N 1 1 468.532 0.703 20 5 JCBDMO CNC(=O)C[NH+]1CCC(NC(=O)[C@@H](CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000025229214 1069628749 /nfs/dbraw/zinc/62/87/49/1069628749.db2.gz YAORQPPCCDFGBQ-QGZVFWFLSA-N 1 1 451.549 0.773 20 5 JCBDMO CNC(=O)C[NH+]1CCC(NC(=O)[C@H](CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000025229219 1069628601 /nfs/dbraw/zinc/62/86/01/1069628601.db2.gz YAORQPPCCDFGBQ-KRWDZBQOSA-N 1 1 451.549 0.773 20 5 JCBDMO CNC(=O)C[NH+]1CCC(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000025235593 1069632207 /nfs/dbraw/zinc/63/22/07/1069632207.db2.gz JYDUGJPMWIUBEE-SFHVURJKSA-N 1 1 467.548 0.465 20 5 JCBDMO CNC(=O)C[NH+]1CCC(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000025235597 1069632186 /nfs/dbraw/zinc/63/21/86/1069632186.db2.gz JYDUGJPMWIUBEE-GOSISDBHSA-N 1 1 467.548 0.465 20 5 JCBDMO CNC(=O)C[NH+]1CCC(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000025579621 1069660172 /nfs/dbraw/zinc/66/01/72/1069660172.db2.gz UFQQDAIFKARBFC-UHFFFAOYSA-N 1 1 454.553 0.153 20 5 JCBDMO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)C[C@@H](C)O1 ZINC000026193629 1069907053 /nfs/dbraw/zinc/90/70/53/1069907053.db2.gz NYLZLWFFTHGQKW-HZPDHXFCSA-N 1 1 455.537 0.895 20 5 JCBDMO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1 ZINC000026193632 1069906892 /nfs/dbraw/zinc/90/68/92/1069906892.db2.gz NYLZLWFFTHGQKW-IYBDPMFKSA-N 1 1 455.537 0.895 20 5 JCBDMO C[C@H]1CN(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1 ZINC000026193636 1069906776 /nfs/dbraw/zinc/90/67/76/1069906776.db2.gz NYLZLWFFTHGQKW-HOTGVXAUSA-N 1 1 455.537 0.895 20 5 JCBDMO CC(C)[C@@H](CNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[NH+]1CCOCC1 ZINC000026302186 1069973676 /nfs/dbraw/zinc/97/36/76/1069973676.db2.gz MWQAHMBARBANOR-LJQANCHMSA-N 1 1 469.564 0.968 20 5 JCBDMO CC(C)[C@H](CNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[NH+]1CCOCC1 ZINC000026302190 1069973575 /nfs/dbraw/zinc/97/35/75/1069973575.db2.gz MWQAHMBARBANOR-IBGZPJMESA-N 1 1 469.564 0.968 20 5 JCBDMO CN1CCN(S(=O)(=O)c2ccc(N3CCC[N@@H+](CC(=O)N4CCCC4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000026705569 1070263540 /nfs/dbraw/zinc/26/35/40/1070263540.db2.gz RJRYZEVUWRPHFN-UHFFFAOYSA-N 1 1 494.618 0.665 20 5 JCBDMO CN1CCN(S(=O)(=O)c2ccc(N3CCC[N@H+](CC(=O)N4CCCC4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000026705569 1070263527 /nfs/dbraw/zinc/26/35/27/1070263527.db2.gz RJRYZEVUWRPHFN-UHFFFAOYSA-N 1 1 494.618 0.665 20 5 JCBDMO O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000027366819 1070291386 /nfs/dbraw/zinc/29/13/86/1070291386.db2.gz ARSYHMXPPXZXCA-UHFFFAOYSA-N 1 1 455.523 0.824 20 5 JCBDMO O=C(C[N@@H+]1CCCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)N1CCCC1 ZINC000028068612 1070314580 /nfs/dbraw/zinc/31/45/80/1070314580.db2.gz UVHGSKKMJMMTAF-UHFFFAOYSA-N 1 1 481.575 0.750 20 5 JCBDMO O=C(C[N@H+]1CCCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)N1CCCC1 ZINC000028068612 1070314559 /nfs/dbraw/zinc/31/45/59/1070314559.db2.gz UVHGSKKMJMMTAF-UHFFFAOYSA-N 1 1 481.575 0.750 20 5 JCBDMO CNC(=O)C[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)CC1 ZINC000028422437 1070321386 /nfs/dbraw/zinc/32/13/86/1070321386.db2.gz SMUQNFSJDAFNEZ-UHFFFAOYSA-N 1 1 482.563 0.130 20 5 JCBDMO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CCC(=O)NC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000028954947 1070345079 /nfs/dbraw/zinc/34/50/79/1070345079.db2.gz YCBPPUIQPWXHLX-UHFFFAOYSA-N 1 1 456.525 0.332 20 5 JCBDMO CN1CCN(S(=O)(=O)c2ccc(NCCCCN3CC[NH+](C)CC3)c([N+](=O)[O-])c2)CC1 ZINC000029619419 1070414208 /nfs/dbraw/zinc/41/42/08/1070414208.db2.gz GEUPHDXRWIWPGI-UHFFFAOYSA-N 1 1 454.597 0.970 20 5 JCBDMO CCCNC(=O)C[NH+]1CCC(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000029620015 1070414184 /nfs/dbraw/zinc/41/41/84/1070414184.db2.gz KEHCKLRPPYPHIE-UHFFFAOYSA-N 1 1 482.607 0.933 20 5 JCBDMO CCN1CC[NH+](CCCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000029620875 1070414133 /nfs/dbraw/zinc/41/41/33/1070414133.db2.gz BXDAJIXHSQKELC-UHFFFAOYSA-N 1 1 454.597 0.970 20 5 JCBDMO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CCC(=O)NC(=O)NC)CC2)c([N+](=O)[O-])c1 ZINC000029961570 1067798084 /nfs/dbraw/zinc/79/80/84/1067798084.db2.gz HLIBIGCOZQRDDY-UHFFFAOYSA-N 1 1 470.552 0.593 20 5 JCBDMO CC[NH+]1CCN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)CC1 ZINC000030570767 1067807780 /nfs/dbraw/zinc/80/77/80/1067807780.db2.gz VSGTZXPDDLWXLT-QGZVFWFLSA-N 1 1 453.565 0.762 20 5 JCBDMO CC[NH+]1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)CC1 ZINC000030570771 1067807936 /nfs/dbraw/zinc/80/79/36/1067807936.db2.gz VSGTZXPDDLWXLT-KRWDZBQOSA-N 1 1 453.565 0.762 20 5 JCBDMO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000030645175 1067811608 /nfs/dbraw/zinc/81/16/08/1067811608.db2.gz MELWRJFAGAAXDG-UHFFFAOYSA-N 1 1 455.475 0.439 20 5 JCBDMO C[NH+]1CCN(CCCCNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000031151903 1067820466 /nfs/dbraw/zinc/82/04/66/1067820466.db2.gz MZAKNVBUPCZLKP-UHFFFAOYSA-N 1 1 468.580 0.638 20 5 JCBDMO CCCNC(=O)C[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000031158290 1067820523 /nfs/dbraw/zinc/82/05/23/1067820523.db2.gz AXDJKAPPPNXLGD-UHFFFAOYSA-N 1 1 496.590 0.601 20 5 JCBDMO CCN(CC)C(=O)C[N@H+]1CCCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000031526518 1067828572 /nfs/dbraw/zinc/82/85/72/1067828572.db2.gz STPKHHFPOBXCHC-UHFFFAOYSA-N 1 1 496.634 0.911 20 5 JCBDMO CCN(CC)C(=O)C[N@@H+]1CCCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000031526518 1067828562 /nfs/dbraw/zinc/82/85/62/1067828562.db2.gz STPKHHFPOBXCHC-UHFFFAOYSA-N 1 1 496.634 0.911 20 5 JCBDMO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000032333231 1067957279 /nfs/dbraw/zinc/95/72/79/1067957279.db2.gz QTOBLMYYLJISIN-UHFFFAOYSA-N 1 1 453.459 0.309 20 5 JCBDMO NC(=O)c1ccc(SCC(=O)NCCC[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 ZINC000032333358 1067961053 /nfs/dbraw/zinc/96/10/53/1067961053.db2.gz XVQKIRSLNBPAPU-UHFFFAOYSA-N 1 1 459.532 0.904 20 5 JCBDMO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC[NH+]3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000059334546 1070730793 /nfs/dbraw/zinc/73/07/93/1070730793.db2.gz CLRAZUWHBZJYAU-UHFFFAOYSA-N 1 1 470.548 0.843 20 5 JCBDMO COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCOCC2)CC1 ZINC000059334627 1070730873 /nfs/dbraw/zinc/73/08/73/1070730873.db2.gz WTXBBEWOTTURGW-UHFFFAOYSA-N 1 1 470.548 0.843 20 5 JCBDMO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC[NH+]3CCOCC3)CC2)cc1[N+](=O)[O-] ZINC000059334638 1070730809 /nfs/dbraw/zinc/73/08/09/1070730809.db2.gz DCVZUUFOIBPELO-UHFFFAOYSA-N 1 1 470.548 0.843 20 5 JCBDMO CCCNC(=O)C[NH+]1CCC(NC(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)CC1 ZINC000106165002 1068061166 /nfs/dbraw/zinc/06/11/66/1068061166.db2.gz CESNGERVGXBERC-UHFFFAOYSA-N 1 1 474.562 0.984 20 5 JCBDMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)C1 ZINC000106190354 1068062120 /nfs/dbraw/zinc/06/21/20/1068062120.db2.gz QLBYYTHFFGVTMN-MRXNPFEDSA-N 1 1 469.502 0.963 20 5 JCBDMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)C1 ZINC000106190357 1068062207 /nfs/dbraw/zinc/06/22/07/1068062207.db2.gz QLBYYTHFFGVTMN-INIZCTEOSA-N 1 1 469.502 0.963 20 5 JCBDMO CC(=O)N1CCN(c2ccc(C(=O)N3CCC(C(=O)N4CC[NH+](C)CC4)CC3)cc2[N+](=O)[O-])CC1 ZINC000109121340 1068035590 /nfs/dbraw/zinc/03/55/90/1068035590.db2.gz OLHJIIJKVCWURR-UHFFFAOYSA-N 1 1 486.573 0.890 20 5 JCBDMO O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000116127166 1070754674 /nfs/dbraw/zinc/75/46/74/1070754674.db2.gz ZSVDZNGPZGXCEN-UHFFFAOYSA-N 1 1 477.547 0.382 20 5 JCBDMO COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCOCC2)CC1 ZINC000117343086 1070760544 /nfs/dbraw/zinc/76/05/44/1070760544.db2.gz AJUXPKSAJYARIW-UHFFFAOYSA-N 1 1 470.548 0.843 20 5 JCBDMO CN(C)CC[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000410317373 1070392654 /nfs/dbraw/zinc/39/26/54/1070392654.db2.gz CVNYIXSUMKNDNU-UHFFFAOYSA-N 1 1 468.580 0.637 20 5 JCBDMO CN(C)CC[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000410317778 1070393034 /nfs/dbraw/zinc/39/30/34/1070393034.db2.gz FRMWAURITSNZIJ-UHFFFAOYSA-N 1 1 468.580 0.637 20 5 JCBDMO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)NC2CC[NH+](CCN(C)C)CC2)CC1 ZINC000410318952 1070393148 /nfs/dbraw/zinc/39/31/48/1070393148.db2.gz KTUYPWNKOBDVTE-UHFFFAOYSA-N 1 1 482.607 0.945 20 5 JCBDMO COc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CC[NH+](CCN(C)C)CC3)CC2)cc1[N+](=O)[O-] ZINC000410319115 1070393108 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/nfs/dbraw/zinc/90/60/53/1067906053.db2.gz DWWJQPPODBWKTR-UHFFFAOYSA-N 1 1 458.563 0.874 20 5 JCBDMO C[NH+]1CCN(C(=O)c2ccc(CNC(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915882731 1068069494 /nfs/dbraw/zinc/06/94/94/1068069494.db2.gz UJPQCCXHBPTHBU-LEWJYISDSA-N 1 1 471.514 0.876 20 5 JCBDMO C[NH+]1CCN(C(=O)c2ccc(CNC(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915882732 1068069404 /nfs/dbraw/zinc/06/94/04/1068069404.db2.gz UJPQCCXHBPTHBU-NHCUHLMSSA-N 1 1 471.514 0.876 20 5 JCBDMO C[NH+]1CCN(C(=O)c2ccc(CNC(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915882733 1068069194 /nfs/dbraw/zinc/06/91/94/1068069194.db2.gz UJPQCCXHBPTHBU-RTWAWAEBSA-N 1 1 471.514 0.876 20 5 JCBDMO C[NH+]1CCN(C(=O)c2ccc(CNC(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915882734 1068069261 /nfs/dbraw/zinc/06/92/61/1068069261.db2.gz UJPQCCXHBPTHBU-SFTDATJTSA-N 1 1 471.514 0.876 20 5 JCBDMO O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000915882936 1068069321 /nfs/dbraw/zinc/06/93/21/1068069321.db2.gz XMPQHPGIRLIEKM-MOPGFXCFSA-N 1 1 459.507 0.291 20 5 JCBDMO O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000915882937 1068069290 /nfs/dbraw/zinc/06/92/90/1068069290.db2.gz XMPQHPGIRLIEKM-OALUTQOASA-N 1 1 459.507 0.291 20 5 JCBDMO O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000915882938 1068069470 /nfs/dbraw/zinc/06/94/70/1068069470.db2.gz XMPQHPGIRLIEKM-RBUKOAKNSA-N 1 1 459.507 0.291 20 5 JCBDMO O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000915882939 1068069804 /nfs/dbraw/zinc/06/98/04/1068069804.db2.gz XMPQHPGIRLIEKM-RTBURBONSA-N 1 1 459.507 0.291 20 5 JCBDMO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C(=S)NCCC[NH+]2CCOCC2)CC1 ZINC000916121949 1068078620 /nfs/dbraw/zinc/07/86/20/1068078620.db2.gz IDBWMTLUUATSEB-UHFFFAOYSA-N 1 1 457.578 0.498 20 5 JCBDMO CC[NH+]1CCN(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc(NC)c([N+](=O)[O-])c2)CC1 ZINC000916600697 1068124581 /nfs/dbraw/zinc/12/45/81/1068124581.db2.gz AQRPYTUDJCQQTC-CYBMUJFWSA-N 1 1 457.509 0.011 20 5 JCBDMO CC[NH+]1CCN(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(NC)c([N+](=O)[O-])c2)CC1 ZINC000916600698 1068124618 /nfs/dbraw/zinc/12/46/18/1068124618.db2.gz AQRPYTUDJCQQTC-ZDUSSCGKSA-N 1 1 457.509 0.011 20 5 JCBDMO CC[NH+]1CCN(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1 ZINC000916605002 1068124536 /nfs/dbraw/zinc/12/45/36/1068124536.db2.gz VCQKKSSVFNUTPH-CYBMUJFWSA-N 1 1 474.561 0.691 20 5 JCBDMO CC[NH+]1CCN(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1 ZINC000916605003 1068124481 /nfs/dbraw/zinc/12/44/81/1068124481.db2.gz VCQKKSSVFNUTPH-ZDUSSCGKSA-N 1 1 474.561 0.691 20 5 JCBDMO CC[NH+]1CCN(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000916621573 1068127818 /nfs/dbraw/zinc/12/78/18/1068127818.db2.gz UBUOFDRJQWIYNY-GFCCVEGCSA-N 1 1 462.912 0.622 20 5 JCBDMO CC[NH+]1CCN(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000916621574 1068127877 /nfs/dbraw/zinc/12/78/77/1068127877.db2.gz UBUOFDRJQWIYNY-LBPRGKRZSA-N 1 1 462.912 0.622 20 5 JCBDMO C[NH+]1CCN(C(=O)C2CCN(c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)CC2)CC1 ZINC000917066433 1068188928 /nfs/dbraw/zinc/18/89/28/1068188928.db2.gz GCBHHGLIJVGICQ-UHFFFAOYSA-N 1 1 481.575 0.606 20 5 JCBDMO O=C(NCCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CC1 ZINC000918194901 1068369634 /nfs/dbraw/zinc/36/96/34/1068369634.db2.gz CZHSSSDJPFANMO-UHFFFAOYSA-N 1 1 458.512 0.973 20 5 JCBDMO O=C(Nc1ccc(CC[NH+]2CCOCC2)cc1)C(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000918238345 1068371136 /nfs/dbraw/zinc/37/11/36/1068371136.db2.gz ATAACFBIQPQISX-LEWJYISDSA-N 1 1 472.498 0.619 20 5 JCBDMO O=C(Nc1ccc(CC[NH+]2CCOCC2)cc1)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000918238346 1068371239 /nfs/dbraw/zinc/37/12/39/1068371239.db2.gz ATAACFBIQPQISX-NHCUHLMSSA-N 1 1 472.498 0.619 20 5 JCBDMO O=C(Nc1ccc(CC[NH+]2CCOCC2)cc1)C(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000918238347 1068371360 /nfs/dbraw/zinc/37/13/60/1068371360.db2.gz ATAACFBIQPQISX-RTWAWAEBSA-N 1 1 472.498 0.619 20 5 JCBDMO O=C(Nc1ccc(CC[NH+]2CCOCC2)cc1)C(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000918238348 1068371333 /nfs/dbraw/zinc/37/13/33/1068371333.db2.gz ATAACFBIQPQISX-SFTDATJTSA-N 1 1 472.498 0.619 20 5 JCBDMO C[NH+]1CCN(C(=O)Cc2ccc(NC(=O)C(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918238785 1068371802 /nfs/dbraw/zinc/37/18/02/1068371802.db2.gz PHYVVKDNKOSSDY-IFMALSPDSA-N 1 1 499.524 0.061 20 5 JCBDMO C[NH+]1CCN(C(=O)Cc2ccc(NC(=O)C(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918238786 1068371841 /nfs/dbraw/zinc/37/18/41/1068371841.db2.gz PHYVVKDNKOSSDY-IRLDBZIGSA-N 1 1 499.524 0.061 20 5 JCBDMO C[NH+]1CCN(C(=O)Cc2ccc(NC(=O)C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918238787 1068372053 /nfs/dbraw/zinc/37/20/53/1068372053.db2.gz PHYVVKDNKOSSDY-RBBKRZOGSA-N 1 1 499.524 0.061 20 5 JCBDMO C[NH+]1CCN(C(=O)Cc2ccc(NC(=O)C(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918238788 1068372137 /nfs/dbraw/zinc/37/21/37/1068372137.db2.gz PHYVVKDNKOSSDY-UNMCSNQZSA-N 1 1 499.524 0.061 20 5 JCBDMO C[N@H+]1CCCN(c2ccc(NC(=O)C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918239072 1068372159 /nfs/dbraw/zinc/37/21/59/1068372159.db2.gz VXWIEOYRTMHISH-LEWJYISDSA-N 1 1 471.514 0.886 20 5 JCBDMO C[N@H+]1CCCN(c2ccc(NC(=O)C(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918239074 1068372108 /nfs/dbraw/zinc/37/21/08/1068372108.db2.gz VXWIEOYRTMHISH-NHCUHLMSSA-N 1 1 471.514 0.886 20 5 JCBDMO C[N@H+]1CCCN(c2ccc(NC(=O)C(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918239076 1068371882 /nfs/dbraw/zinc/37/18/82/1068371882.db2.gz VXWIEOYRTMHISH-RTWAWAEBSA-N 1 1 471.514 0.886 20 5 JCBDMO C[N@H+]1CCCN(c2ccc(NC(=O)C(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918239078 1068371771 /nfs/dbraw/zinc/37/17/71/1068371771.db2.gz VXWIEOYRTMHISH-SFTDATJTSA-N 1 1 471.514 0.886 20 5 JCBDMO Cc1[nH+]ccn1-c1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cn1 ZINC000918292255 1068399180 /nfs/dbraw/zinc/39/91/80/1068399180.db2.gz DXCBVOINXKPWCL-UHFFFAOYSA-N 1 1 499.509 0.956 20 5 JCBDMO Cc1[nH+]ccn1-c1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cn1 ZINC000918292643 1068399695 /nfs/dbraw/zinc/39/96/95/1068399695.db2.gz MLHVFSTYUXFUDX-UHFFFAOYSA-N 1 1 499.509 0.956 20 5 JCBDMO NC(=O)C[NH+]1CCC(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000919810423 1068786522 /nfs/dbraw/zinc/78/65/22/1068786522.db2.gz TUBYYDOCRNEJJW-AWEZNQCLSA-N 1 1 453.521 0.061 20 5 JCBDMO NC(=O)C[NH+]1CCC(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000919810424 1068786305 /nfs/dbraw/zinc/78/63/05/1068786305.db2.gz TUBYYDOCRNEJJW-CQSZACIVSA-N 1 1 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