smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cn1cnc([N+](=O)[O-])n1)N1CC[C@H](N2CC[C@@H](O)C2)C1 ZINC001449090322 929537400 /nfs/dbraw/zinc/53/74/00/929537400.db2.gz SBGWYSWRNXKIHP-VHSXEESVSA-N 0 3 310.314 -1.146 20 5 DABDHN N[C@@H]1C[C@@H]2CN(C(=O)Cn3ccc([N+](=O)[O-])n3)CCN2C1=O ZINC000574823723 372872430 /nfs/dbraw/zinc/87/24/30/372872430.db2.gz MTQNGACWJOTYRR-RKDXNWHRSA-N 0 3 308.298 -1.438 20 5 DABDHN N[C@H]1C[C@H]2CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000580096601 372917651 /nfs/dbraw/zinc/91/76/51/372917651.db2.gz KHQBDBXSFFBWIU-WPRPVWTQSA-N 0 3 308.298 -1.438 20 5 DABDHN Cn1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(C)C[C@@H]2CN)n1 ZINC000599101851 373035446 /nfs/dbraw/zinc/03/54/46/373035446.db2.gz NKMFJYYZEPKPFB-QMMMGPOBSA-N 0 3 318.359 -1.408 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2[C@@H](CO)CC[C@H]2CO)c1 ZINC000347330476 545762725 /nfs/dbraw/zinc/76/27/25/545762725.db2.gz JDVQSYVUYRYBTP-JFGNBEQYSA-N 0 3 300.315 -1.030 20 5 DABDHN O=C(CN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1CC1[N+](=O)[O-])NC1CC1 ZINC001025776039 662531099 /nfs/dbraw/zinc/53/10/99/662531099.db2.gz URPYXKCYVZYUJF-HMUNZLOLSA-N 0 3 308.338 -1.023 20 5 DABDHN Cn1cnc([N+](=O)[O-])c1CNC[C@H]1C[C@H](NC(=O)C(N)=O)C1 ZINC000984725672 662707568 /nfs/dbraw/zinc/70/75/68/662707568.db2.gz QPDOVFCSCZIDTO-ZKCHVHJHSA-N 0 3 310.314 -1.202 20 5 DABDHN CC(COC(=O)CN1CCN(S(C)(=O)=O)CC1)[N+](=O)[O-] ZINC000813104958 663849867 /nfs/dbraw/zinc/84/98/67/663849867.db2.gz HWTMVULUNDKMAP-VIFPVBQESA-N 0 3 309.344 -1.228 20 5 DABDHN CN1CCN(CCCNC(=O)Cn2cnc([N+](=O)[O-])n2)CC1 ZINC001115894069 782654727 /nfs/dbraw/zinc/65/47/27/782654727.db2.gz XDHWXHIMRMCRKV-UHFFFAOYSA-N 0 3 311.346 -1.060 20 5 DABDHN Cn1nnnc1CN[C@H]1C[C@@H](CNC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001086083300 776240630 /nfs/dbraw/zinc/24/06/30/776240630.db2.gz UFVUCFFDNALBNW-UTINFBMNSA-N 0 3 309.330 -1.140 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@@H](CO)[C@H](O)C2)c1 ZINC001256176305 780508370 /nfs/dbraw/zinc/50/83/70/780508370.db2.gz UIXLNQWQEBTKLZ-MVWJERBFSA-N 0 3 300.315 -1.173 20 5 DABDHN N[C@@H]1C[C@H]2CN(C(=O)CCn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000594878729 372995519 /nfs/dbraw/zinc/99/55/19/372995519.db2.gz IHPSQDUHFBPMGG-GXSJLCMTSA-N 0 3 322.325 -1.048 20 5 DABDHN CN1C(=O)CC[C@@H](NC[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1=O ZINC000315972856 373082989 /nfs/dbraw/zinc/08/29/89/373082989.db2.gz YLHXPZINTAUWBR-VHSXEESVSA-N 0 3 311.298 -1.111 20 5 DABDHN NCC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000262438402 373113944 /nfs/dbraw/zinc/11/39/44/373113944.db2.gz MOZMCTBCKYJQME-UHFFFAOYSA-N 0 3 302.312 -1.052 20 5 DABDHN CN(C)S(=O)(=O)CCNC[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000405386949 373636633 /nfs/dbraw/zinc/63/66/33/373636633.db2.gz NFZQMQCQNMMVEY-JTQLQIEISA-N 0 3 321.359 -1.367 20 5 DABDHN O=C(NCC1(O)CN(C(=O)c2ccn[nH]2)C1)[C@@H]1CC1[N+](=O)[O-] ZINC001042974410 678359019 /nfs/dbraw/zinc/35/90/19/678359019.db2.gz FCXDAFBASDBYFV-VXNVDRBHSA-N 0 3 309.282 -1.622 20 5 DABDHN Cn1cnc([N+](=O)[O-])c1CNCCCNC(=O)CNC(N)=O ZINC001154457539 782271242 /nfs/dbraw/zinc/27/12/42/782271242.db2.gz KIQBOWMIGOQVNP-UHFFFAOYSA-N 0 3 313.318 -1.408 20 5 DABDHN O=C([C@@H]1CC1[N+](=O)[O-])N1CC(n2cc(CNCCCO)nn2)C1 ZINC001105235823 775294774 /nfs/dbraw/zinc/29/47/74/775294774.db2.gz UZKZVQJBVWXHQO-VXGBXAGGSA-N 0 3 324.341 -1.201 20 5 DABDHN O=C([C@@H]1CC1[N+](=O)[O-])N1CC(n2cc(CNCCO)nn2)C1 ZINC001105235349 775295514 /nfs/dbraw/zinc/29/55/14/775295514.db2.gz ARWDZTIMBVHTBA-GHMZBOCLSA-N 0 3 310.314 -1.592 20 5 DABDHN Cn1ccnc1CNCCN(CCO)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC001279710759 780625638 /nfs/dbraw/zinc/62/56/38/780625638.db2.gz CEYFJZYRZKPMFQ-GHMZBOCLSA-N 0 3 311.342 -1.004 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC(O)(CO)CC2)c1 ZINC001333615207 917453400 /nfs/dbraw/zinc/45/34/00/917453400.db2.gz JYWDBXYNCZPKGR-NSHDSACASA-N 0 3 300.315 -1.029 20 5 DABDHN CN1CC[C@@](O)(CNC(=O)Cn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000358073494 409682288 /nfs/dbraw/zinc/68/22/88/409682288.db2.gz PXGLCRIGPIEOTD-CYBMUJFWSA-N 0 3 310.310 -1.061 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2[C@H](CO)CC[C@H]2CO)c1 ZINC000347330477 263243740 /nfs/dbraw/zinc/24/37/40/263243740.db2.gz JDVQSYVUYRYBTP-NHCYSSNCSA-N 0 3 300.315 -1.030 20 5 DABDHN C[C@@H](NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)NCCN(C)C ZINC000569961132 372906499 /nfs/dbraw/zinc/90/64/99/372906499.db2.gz ZWTQWXJXMTUTDS-SECBINFHSA-N 0 3 312.330 -1.026 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCN3C[C@H](O)C[C@H]3C2)c1 ZINC000594027988 372987911 /nfs/dbraw/zinc/98/79/11/372987911.db2.gz YGBGLHFNQBIWHX-UHTWSYAYSA-N 0 3 311.342 -1.097 20 5 DABDHN C[C@H](NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)NCCN(C)C ZINC000569961136 373082541 /nfs/dbraw/zinc/08/25/41/373082541.db2.gz ZWTQWXJXMTUTDS-VIFPVBQESA-N 0 3 312.330 -1.026 20 5 DABDHN NCC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000262445166 373113481 /nfs/dbraw/zinc/11/34/81/373113481.db2.gz CNOYUAKVLFDSJB-UHFFFAOYSA-N 0 3 302.312 -1.052 20 5 DABDHN CN(C)[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)C[C@@H]1O ZINC000518009980 263284414 /nfs/dbraw/zinc/28/44/14/263284414.db2.gz LOHNXFLPUFFHLW-QWRGUYRKSA-N 0 3 310.310 -1.110 20 5 DABDHN N[C@@H]1C[C@H]2CN(C(=O)Cn3ccc([N+](=O)[O-])n3)CCN2C1=O ZINC000574823706 332434964 /nfs/dbraw/zinc/43/49/64/332434964.db2.gz MTQNGACWJOTYRR-DTWKUNHWSA-N 0 3 308.298 -1.438 20 5 DABDHN [NH3+]CCNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000564729040 332541164 /nfs/dbraw/zinc/54/11/64/332541164.db2.gz JELZXCRYRLILIC-UHFFFAOYSA-N 0 3 302.312 -1.052 20 5 DABDHN C[C@@H](NC(=O)Cn1cc([N+](=O)[O-])cn1)C(=O)NCCN(C)C ZINC000582203805 335783827 /nfs/dbraw/zinc/78/38/27/335783827.db2.gz UJJFYTHVYJLLRZ-SECBINFHSA-N 0 3 312.330 -1.026 20 5 DABDHN O=C([C@@H]1CC1[N+](=O)[O-])N1CCN(C2CN(CCCO)C2)CC1 ZINC000941406510 663393440 /nfs/dbraw/zinc/39/34/40/663393440.db2.gz ARUZYRMOGLUWEK-CHWSQXEVSA-N 0 3 312.370 -1.138 20 5 DABDHN Cn1cnc([N+](=O)[O-])c1CNC1CCN(C(=O)C(N)=O)CC1 ZINC000996941808 663498943 /nfs/dbraw/zinc/49/89/43/663498943.db2.gz NJXFEXAHIJBWSG-UHFFFAOYSA-N 0 3 310.314 -1.106 20 5 DABDHN O=C(CCc1nnc[nH]1)N1CC(CNC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001001797500 663611139 /nfs/dbraw/zinc/61/11/39/663611139.db2.gz ZWXGJBMAVBUIBQ-NXEZZACHSA-N 0 3 322.325 -1.023 20 5 DABDHN O=C(NCCN(CCO)C(=O)c1ccn[nH]1)[C@@H]1CC1[N+](=O)[O-] ZINC001057044938 678686091 /nfs/dbraw/zinc/68/60/91/678686091.db2.gz LBHCZDVGSJRSSF-PSASIEDQSA-N 0 3 311.298 -1.374 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@H](O)[C@H](CO)C2)c1 ZINC001171229183 781387053 /nfs/dbraw/zinc/38/70/53/781387053.db2.gz IYHXJEFUUPHEMZ-WCQGTBRESA-N 0 3 300.315 -1.173 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC(O)(CO)CC2)c1 ZINC001333615206 917454285 /nfs/dbraw/zinc/45/42/85/917454285.db2.gz JYWDBXYNCZPKGR-LLVKDONJSA-N 0 3 300.315 -1.029 20 5 DABDHN O=C(Cn1cnc([N+](=O)[O-])n1)N1CC[C@@H](N2CC[C@@H](O)C2)C1 ZINC001449090294 929536756 /nfs/dbraw/zinc/53/67/56/929536756.db2.gz SBGWYSWRNXKIHP-NXEZZACHSA-N 0 3 310.314 -1.146 20 5 DABDHN CN1CCN(CC2CN(C(=O)Cn3cnc([N+](=O)[O-])n3)C2)CC1 ZINC001556753282 930081019 /nfs/dbraw/zinc/08/10/19/930081019.db2.gz WZXBTTKBWNUSAQ-UHFFFAOYSA-N 0 3 323.357 -1.108 20 5 DABDHN N[C@@H]1C[C@@H]2CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000580096598 372916134 /nfs/dbraw/zinc/91/61/34/372916134.db2.gz KHQBDBXSFFBWIU-PSASIEDQSA-N 0 3 308.298 -1.438 20 5 DABDHN N[C@H]1C[C@H]2CN(C(=O)CCn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000594878732 372995213 /nfs/dbraw/zinc/99/52/13/372995213.db2.gz IHPSQDUHFBPMGG-ONGXEEELSA-N 0 3 322.325 -1.048 20 5 DABDHN N[C@@H]1C[C@@H]2CN(C(=O)CCn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000594878731 372996177 /nfs/dbraw/zinc/99/61/77/372996177.db2.gz IHPSQDUHFBPMGG-MWLCHTKSSA-N 0 3 322.325 -1.048 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCN3C[C@H](O)C[C@H]3C2)c1 ZINC000594027987 372988398 /nfs/dbraw/zinc/98/83/98/372988398.db2.gz YGBGLHFNQBIWHX-CYZMBNFOSA-N 0 3 311.342 -1.097 20 5 DABDHN CN(C)S(=O)(=O)CCNC[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000405386950 373636676 /nfs/dbraw/zinc/63/66/76/373636676.db2.gz NFZQMQCQNMMVEY-SNVBAGLBSA-N 0 3 321.359 -1.367 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2[C@@H](CO)CC[C@H]2CO)c1 ZINC000347330478 263286452 /nfs/dbraw/zinc/28/64/52/263286452.db2.gz JDVQSYVUYRYBTP-UMNHJUIQSA-N 0 3 300.315 -1.030 20 5 DABDHN CN(C)CCN1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1 ZINC000349707116 263319169 /nfs/dbraw/zinc/31/91/69/263319169.db2.gz NTXOKROARRJVIL-UHFFFAOYSA-N 0 3 311.346 -1.108 20 5 DABDHN CN1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)[C@@H](CN)C1 ZINC000563152770 333398251 /nfs/dbraw/zinc/39/82/51/333398251.db2.gz FZUDBKPCAQONPN-NSHDSACASA-N 0 3 309.326 -1.142 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2[C@@H](CO)CC[C@@H]2CO)c1 ZINC000347330473 545763869 /nfs/dbraw/zinc/76/38/69/545763869.db2.gz JDVQSYVUYRYBTP-FOGDFJRCSA-N 0 3 300.315 -1.030 20 5 DABDHN CCNS(=O)(=O)CCNC[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000819042865 663855936 /nfs/dbraw/zinc/85/59/36/663855936.db2.gz NALVUMRHSONUAJ-SNVBAGLBSA-N 0 3 321.359 -1.319 20 5 DABDHN CCNS(=O)(=O)CCNC[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000819042864 663856072 /nfs/dbraw/zinc/85/60/72/663856072.db2.gz NALVUMRHSONUAJ-JTQLQIEISA-N 0 3 321.359 -1.319 20 5 DABDHN CN(c1ccc([N+](=O)[O-])c(C(N)=O)n1)S(=O)(=O)CCN ZINC001164287318 776116994 /nfs/dbraw/zinc/11/69/94/776116994.db2.gz FZBZZYARFSHEBC-UHFFFAOYSA-N 0 3 303.300 -1.187 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@H](CO)[C@@H](O)C2)c1 ZINC001256176296 780508245 /nfs/dbraw/zinc/50/82/45/780508245.db2.gz UIXLNQWQEBTKLZ-JLLWLGSASA-N 0 3 300.315 -1.173 20 5 DABDHN CN(CCNC(=O)[C@@H]1CC1[N+](=O)[O-])C(=O)CCc1nnc[nH]1 ZINC001284521686 780824990 /nfs/dbraw/zinc/82/49/90/780824990.db2.gz HHMSLLODVQINRU-RKDXNWHRSA-N 0 3 310.314 -1.023 20 5 DABDHN Cn1cnc([N+](=O)[O-])c1CNCCNC(=O)Cc1nnc[nH]1 ZINC001147278212 781437494 /nfs/dbraw/zinc/43/74/94/781437494.db2.gz VSMCKLMGKXENBF-UHFFFAOYSA-N 0 3 308.302 -1.105 20 5 DABDHN N[C@H]1C[C@@H]2CN(C(=O)Cn3ccc([N+](=O)[O-])n3)CCN2C1=O ZINC000574823700 372872142 /nfs/dbraw/zinc/87/21/42/372872142.db2.gz MTQNGACWJOTYRR-BDAKNGLRSA-N 0 3 308.298 -1.438 20 5 DABDHN N[C@H]1C[C@@H]2CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000580096599 372916150 /nfs/dbraw/zinc/91/61/50/372916150.db2.gz KHQBDBXSFFBWIU-SCZZXKLOSA-N 0 3 308.298 -1.438 20 5 DABDHN O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCOC2(CNC2)C1 ZINC000596580794 373013356 /nfs/dbraw/zinc/01/33/56/373013356.db2.gz SFGGATXLLZOFHW-UHFFFAOYSA-N 0 3 308.294 -1.043 20 5 DABDHN CN1CC[C@](O)(CNC(=O)Cn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000358073506 263252790 /nfs/dbraw/zinc/25/27/90/263252790.db2.gz PXGLCRIGPIEOTD-ZDUSSCGKSA-N 0 3 310.310 -1.061 20 5 DABDHN N[C@H]1C[C@H]2CN(C(=O)Cn3ccc([N+](=O)[O-])n3)CCN2C1=O ZINC000574823717 332434954 /nfs/dbraw/zinc/43/49/54/332434954.db2.gz MTQNGACWJOTYRR-IUCAKERBSA-N 0 3 308.298 -1.438 20 5 DABDHN CCS(=O)(=O)NCCNC[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000390289983 336936035 /nfs/dbraw/zinc/93/60/35/336936035.db2.gz WNUSOFJAFQUNRQ-SNVBAGLBSA-N 0 3 321.359 -1.319 20 5 DABDHN CCS(=O)(=O)NCCNC[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000390289982 336936085 /nfs/dbraw/zinc/93/60/85/336936085.db2.gz WNUSOFJAFQUNRQ-JTQLQIEISA-N 0 3 321.359 -1.319 20 5 DABDHN O=C(CN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1CC1[N+](=O)[O-])N1CCC1 ZINC001025775356 662531212 /nfs/dbraw/zinc/53/12/12/662531212.db2.gz RTKGPVNGOQBZRC-HMUNZLOLSA-N 0 3 308.338 -1.070 20 5 DABDHN O=C(NCC1CN(CCN2C(=O)CCC2=O)C1)[C@@H]1CC1[N+](=O)[O-] ZINC001031661007 663305390 /nfs/dbraw/zinc/30/53/90/663305390.db2.gz ZZAFPWSSLURXTB-GHMZBOCLSA-N 0 3 324.337 -1.151 20 5 DABDHN O=C(CCc1nnc[nH]1)N1CC(NC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000991278534 775671823 /nfs/dbraw/zinc/67/18/23/775671823.db2.gz IGKSFKUBVYMQNN-RKDXNWHRSA-N 0 3 308.298 -1.271 20 5 DABDHN Cn1cnc([N+](=O)[O-])c1CNCCCNC(=O)Cn1ncnn1 ZINC001158162892 779769825 /nfs/dbraw/zinc/76/98/25/779769825.db2.gz FCRBTISWOHATLS-UHFFFAOYSA-N 0 3 323.317 -1.389 20 5 DABDHN Cn1cnc([N+](=O)[O-])c1CNCCCNC(=O)c1nnn(C)n1 ZINC001164148588 779875686 /nfs/dbraw/zinc/87/56/86/779875686.db2.gz SYMNNWVOWJHVPJ-UHFFFAOYSA-N 0 3 323.317 -1.239 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@H](CO)[C@H](O)C2)c1 ZINC001256176308 780507365 /nfs/dbraw/zinc/50/73/65/780507365.db2.gz UIXLNQWQEBTKLZ-YUSALJHKSA-N 0 3 300.315 -1.173 20 5 DABDHN CNS(=O)(=O)CCNC[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC001325876513 916870029 /nfs/dbraw/zinc/87/00/29/916870029.db2.gz BBGZUPOCTNDKQR-VIFPVBQESA-N 0 3 307.332 -1.709 20 5 DABDHN O=C(Cn1cnc([N+](=O)[O-])n1)N1CC[C@@H](N2CC[C@H](O)C2)C1 ZINC001449090325 929537909 /nfs/dbraw/zinc/53/79/09/929537909.db2.gz SBGWYSWRNXKIHP-ZJUUUORDSA-N 0 3 310.314 -1.146 20 5 DABDHN N[C@@H]1C[C@H]2CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000580096600 372924108 /nfs/dbraw/zinc/92/41/08/372924108.db2.gz KHQBDBXSFFBWIU-WCBMZHEXSA-N 0 3 308.298 -1.438 20 5 DABDHN Cn1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(C)C[C@H]2CN)n1 ZINC000599101842 373035373 /nfs/dbraw/zinc/03/53/73/373035373.db2.gz NKMFJYYZEPKPFB-MRVPVSSYSA-N 0 3 318.359 -1.408 20 5 DABDHN CN1C(=O)CC[C@H](NC[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1=O ZINC000315972855 373082197 /nfs/dbraw/zinc/08/21/97/373082197.db2.gz YLHXPZINTAUWBR-UWVGGRQHSA-N 0 3 311.298 -1.111 20 5 DABDHN NCC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000262439735 373114343 /nfs/dbraw/zinc/11/43/43/373114343.db2.gz NBBVMSHZVLHILJ-UHFFFAOYSA-N 0 3 302.312 -1.052 20 5 DABDHN C[C@H](NC(=O)Cn1cc([N+](=O)[O-])cn1)C(=O)NCCN(C)C ZINC000582203806 335783906 /nfs/dbraw/zinc/78/39/06/335783906.db2.gz UJJFYTHVYJLLRZ-VIFPVBQESA-N 0 3 312.330 -1.026 20 5 DABDHN O=C(CNCCNC(=O)[C@@H]1CC1[N+](=O)[O-])Nc1nncs1 ZINC001126936455 775665330 /nfs/dbraw/zinc/66/53/30/775665330.db2.gz IXJMSNVLZGOBGI-RNFRBKRXSA-N 0 3 314.327 -1.152 20 5 DABDHN CN(c1nccc(C(N)=O)c1[N+](=O)[O-])S(=O)(=O)CCN ZINC001164292639 776116717 /nfs/dbraw/zinc/11/67/17/776116717.db2.gz VQXVAZIOZBHRGP-UHFFFAOYSA-N 0 3 303.300 -1.187 20 5 DABDHN Cn1cnc([N+](=O)[O-])c1CNCCCNC(=O)Cn1cnnn1 ZINC001154503039 779722723 /nfs/dbraw/zinc/72/27/23/779722723.db2.gz NTLHTAOKLLHGCT-UHFFFAOYSA-N 0 3 323.317 -1.389 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@@H](CO)[C@@H](O)C2)c1 ZINC001256176307 780507269 /nfs/dbraw/zinc/50/72/69/780507269.db2.gz UIXLNQWQEBTKLZ-WCQGTBRESA-N 0 3 300.315 -1.173 20 5 DABDHN CN(C)CCN(C)C(=O)C(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC001261165161 780538148 /nfs/dbraw/zinc/53/81/48/780538148.db2.gz LVJUWUZKOFKEQI-UHFFFAOYSA-N 0 3 312.330 -1.073 20 5 DABDHN CCN1CCN(CCNC(=O)Cn2cnc([N+](=O)[O-])n2)CC1 ZINC001318499214 916400140 /nfs/dbraw/zinc/40/01/40/916400140.db2.gz JHOQFVQMMNIXJN-UHFFFAOYSA-N 0 3 311.346 -1.060 20 5 DABDHN CNS(=O)(=O)CCNC[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC001325876485 916868597 /nfs/dbraw/zinc/86/85/97/916868597.db2.gz BBGZUPOCTNDKQR-SECBINFHSA-N 0 3 307.332 -1.709 20 5 DABDHN O=C(Cn1cnc([N+](=O)[O-])n1)N1CC[C@H](N2CC[C@H](O)C2)C1 ZINC001449090319 929537360 /nfs/dbraw/zinc/53/73/60/929537360.db2.gz SBGWYSWRNXKIHP-UWVGGRQHSA-N 0 3 310.314 -1.146 20 5 DABDHN N[C@H]1C[C@@H]2CN(C(=O)CCn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000594878730 372995561 /nfs/dbraw/zinc/99/55/61/372995561.db2.gz IHPSQDUHFBPMGG-KOLCDFICSA-N 0 3 322.325 -1.048 20 5 DABDHN CN1C(=O)CC[C@H](NC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1=O ZINC000315972857 373081470 /nfs/dbraw/zinc/08/14/70/373081470.db2.gz YLHXPZINTAUWBR-ZJUUUORDSA-N 0 3 311.298 -1.111 20 5 DABDHN CN1C(=O)CC[C@@H](NC[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1=O ZINC000315972854 373083210 /nfs/dbraw/zinc/08/32/10/373083210.db2.gz YLHXPZINTAUWBR-NXEZZACHSA-N 0 3 311.298 -1.111 20 5 DABDHN CN1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)[C@H](CN)C1 ZINC000563152769 333398226 /nfs/dbraw/zinc/39/82/26/333398226.db2.gz FZUDBKPCAQONPN-LLVKDONJSA-N 0 3 309.326 -1.142 20 5 DABDHN O=C(NCC1CN(CCN2CCNC2=O)C1)[C@@H]1CC1[N+](=O)[O-] ZINC001031662518 663305359 /nfs/dbraw/zinc/30/53/59/663305359.db2.gz FYJTYKPPNOUCKK-GHMZBOCLSA-N 0 3 311.342 -1.275 20 5 DABDHN CC(COC(=O)CN1CCN(S(C)(=O)=O)CC1)[N+](=O)[O-] ZINC000813104957 663850311 /nfs/dbraw/zinc/85/03/11/663850311.db2.gz HWTMVULUNDKMAP-SECBINFHSA-N 0 3 309.344 -1.228 20 5 DABDHN Cc1cc(C(=O)N2CC(O)(CNC(=O)[C@@H]3CC3[N+](=O)[O-])C2)n[nH]1 ZINC001042976302 678358887 /nfs/dbraw/zinc/35/88/87/678358887.db2.gz ZQODDJQQZXKCKB-PSASIEDQSA-N 0 3 323.309 -1.314 20 5 DABDHN Cn1nnnc1CN[C@H]1C[C@H](CNC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001086363434 776258538 /nfs/dbraw/zinc/25/85/38/776258538.db2.gz UFVUCFFDNALBNW-ZYUZMQFOSA-N 0 3 309.330 -1.140 20 5 DABDHN CN(c1ncc([N+](=O)[O-])cc1C(N)=O)S(=O)(=O)CCN ZINC001164287356 779878066 /nfs/dbraw/zinc/87/80/66/779878066.db2.gz HSZRLIXVTJHTIR-UHFFFAOYSA-N 0 3 303.300 -1.187 20 5 DABDHN O=C(CCc1nnc[nH]1)NCC1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001284960531 780850282 /nfs/dbraw/zinc/85/02/82/780850282.db2.gz JFGAVUGXXNRRBF-NXEZZACHSA-N 0 3 322.325 -1.023 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@@H](O)[C@H](CO)C2)c1 ZINC001171229182 781387039 /nfs/dbraw/zinc/38/70/39/781387039.db2.gz IYHXJEFUUPHEMZ-MVWJERBFSA-N 0 3 300.315 -1.173 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@@H](O)[C@@H](CO)C2)c1 ZINC001171229184 781387196 /nfs/dbraw/zinc/38/71/96/781387196.db2.gz IYHXJEFUUPHEMZ-YUSALJHKSA-N 0 3 300.315 -1.173 20 5 DABDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@H](O)[C@@H](CO)C2)c1 ZINC001171229181 781387841 /nfs/dbraw/zinc/38/78/41/781387841.db2.gz IYHXJEFUUPHEMZ-JLLWLGSASA-N 0 3 300.315 -1.173 20 5 DABDHN