smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)N3CCN(Cc4nnc[nH]4)CC3)c2)CC1 ZINC001467372985 1069002434 /nfs/dbraw/zinc/00/24/34/1069002434.db2.gz XCSHREHYRVJHRY-UHFFFAOYSA-N 0 3 429.485 0.814 20 5 ICBDHN CC(=O)N1CCN(c2ccc(C(=O)NC[C@H]3CCCN3CCCO)cc2[N+](=O)[O-])CC1 ZINC001468317577 1069101184 /nfs/dbraw/zinc/10/11/84/1069101184.db2.gz UXOOIRCUVYHDIN-GOSISDBHSA-N 0 3 433.509 0.840 20 5 ICBDHN CC(=O)N1CCN(c2ccc(C(=O)NC[C@@H]3CCCN3CCCO)cc2[N+](=O)[O-])CC1 ZINC001468317578 1069101214 /nfs/dbraw/zinc/10/12/14/1069101214.db2.gz UXOOIRCUVYHDIN-SFHVURJKSA-N 0 3 433.509 0.840 20 5 ICBDHN C[C@H]1CN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCN(C2CC2)C1 ZINC001468521855 1069129021 /nfs/dbraw/zinc/12/90/21/1069129021.db2.gz GOKUWNJTJAJZEE-CYBMUJFWSA-N 0 3 425.511 0.987 20 5 ICBDHN C[C@@H]1CN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCN(C2CC2)C1 ZINC001468521856 1069128727 /nfs/dbraw/zinc/12/87/27/1069128727.db2.gz GOKUWNJTJAJZEE-ZDUSSCGKSA-N 0 3 425.511 0.987 20 5 ICBDHN O=C(N[C@@H](CO)CN1CCCC1)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001468605537 1069141061 /nfs/dbraw/zinc/14/10/61/1069141061.db2.gz IAXXUAZIZAAPHU-CRAIPNDOSA-N 0 3 440.522 0.711 20 5 ICBDHN O=C(N[C@H](CO)CN1CCCC1)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001468605538 1069140529 /nfs/dbraw/zinc/14/05/29/1069140529.db2.gz IAXXUAZIZAAPHU-MAUKXSAKSA-N 0 3 440.522 0.711 20 5 ICBDHN O=C(N[C@@H](CO)CN1CCCC1)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001468605539 1069140706 /nfs/dbraw/zinc/14/07/06/1069140706.db2.gz IAXXUAZIZAAPHU-QAPCUYQASA-N 0 3 440.522 0.711 20 5 ICBDHN O=C(N[C@H](CO)CN1CCCC1)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001468605540 1069141043 /nfs/dbraw/zinc/14/10/43/1069141043.db2.gz IAXXUAZIZAAPHU-YJBOKZPZSA-N 0 3 440.522 0.711 20 5 ICBDHN COCCN(C)CCN1C[C@@H](NC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)CC1=O ZINC001468671676 1069153967 /nfs/dbraw/zinc/15/39/67/1069153967.db2.gz ZXPQAHLLGZTWKZ-HNNXBMFYSA-N 0 3 430.465 0.894 20 5 ICBDHN COCCN(C)CCN1C[C@H](NC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)CC1=O ZINC001468671677 1069154230 /nfs/dbraw/zinc/15/42/30/1069154230.db2.gz ZXPQAHLLGZTWKZ-OAHLLOKOSA-N 0 3 430.465 0.894 20 5 ICBDHN COCCN1CC[C@H](NC(=O)N(C)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC001468992599 1069191731 /nfs/dbraw/zinc/19/17/31/1069191731.db2.gz PBSVNLYXYSLREA-AWEZNQCLSA-N 0 3 429.499 0.235 20 5 ICBDHN COCCN1CC[C@@H](NC(=O)N(C)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC001468992601 1069191908 /nfs/dbraw/zinc/19/19/08/1069191908.db2.gz PBSVNLYXYSLREA-CQSZACIVSA-N 0 3 429.499 0.235 20 5 ICBDHN C[C@@H]1CN(C2CC2)C[C@H]1NC(=O)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001469316243 1069215135 /nfs/dbraw/zinc/21/51/35/1069215135.db2.gz YQFRSSDJVFTYFQ-CXAGYDPISA-N 0 3 425.511 0.997 20 5 ICBDHN C[C@@H]1CN(C2CC2)C[C@@H]1NC(=O)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001469316245 1069214971 /nfs/dbraw/zinc/21/49/71/1069214971.db2.gz YQFRSSDJVFTYFQ-DYVFJYSZSA-N 0 3 425.511 0.997 20 5 ICBDHN C[C@H]1CN(C2CC2)C[C@@H]1NC(=O)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001469316247 1069215075 /nfs/dbraw/zinc/21/50/75/1069215075.db2.gz YQFRSSDJVFTYFQ-GUYCJALGSA-N 0 3 425.511 0.997 20 5 ICBDHN C[C@H]1CN(C2CC2)C[C@H]1NC(=O)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001469316249 1069215161 /nfs/dbraw/zinc/21/51/61/1069215161.db2.gz YQFRSSDJVFTYFQ-SUMWQHHRSA-N 0 3 425.511 0.997 20 5 ICBDHN CN(CCO)CCN(C)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC001470570155 1069326783 /nfs/dbraw/zinc/32/67/83/1069326783.db2.gz LDNUUQJVUBOKLJ-HNNXBMFYSA-N 0 3 428.511 0.378 20 5 ICBDHN CN(CCO)CCN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC001470570163 1069326731 /nfs/dbraw/zinc/32/67/31/1069326731.db2.gz LDNUUQJVUBOKLJ-OAHLLOKOSA-N 0 3 428.511 0.378 20 5 ICBDHN CN1CCN(C2CCN(C(=O)CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC001471233303 1069405017 /nfs/dbraw/zinc/40/50/17/1069405017.db2.gz DHAAHTMZXYMSLT-UHFFFAOYSA-N 0 3 439.538 0.502 20 5 ICBDHN CNS(=O)(=O)c1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC001472864991 1069577129 /nfs/dbraw/zinc/57/71/29/1069577129.db2.gz MSDFUHODRMCCOG-UHFFFAOYSA-N 0 3 425.511 0.813 20 5 ICBDHN CC[C@@H]1OCC[C@H]1NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001473540446 1069600239 /nfs/dbraw/zinc/60/02/39/1069600239.db2.gz LXDVKCGWAXVMJV-SJORKVTESA-N 0 3 426.495 0.585 20 5 ICBDHN O=C(CN1CC[C@H](CCCO)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001473546546 1069600140 /nfs/dbraw/zinc/60/01/40/1069600140.db2.gz QCHAFGSTFWPXDB-INIZCTEOSA-N 0 3 440.522 0.522 20 5 ICBDHN O=C(CN1CC[C@@H](CCCO)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001473546547 1069600869 /nfs/dbraw/zinc/60/08/69/1069600869.db2.gz QCHAFGSTFWPXDB-MRXNPFEDSA-N 0 3 440.522 0.522 20 5 ICBDHN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(S(=O)(=O)CCCN(C)C)CC1 ZINC001474813542 1069662143 /nfs/dbraw/zinc/66/21/43/1069662143.db2.gz ZRTVUPFPBZZZNB-UHFFFAOYSA-N 0 3 434.540 0.491 20 5 ICBDHN CCN1CCN(C[C@@H](C)CNS(=O)(=O)c2ccc(C(=O)OC)c([N+](=O)[O-])c2)CC1 ZINC001474965600 1069683701 /nfs/dbraw/zinc/68/37/01/1069683701.db2.gz VBMCMYIMFSRGOV-AWEZNQCLSA-N 0 3 428.511 0.933 20 5 ICBDHN CCN1CCN(C[C@H](C)CNS(=O)(=O)c2ccc(C(=O)OC)c([N+](=O)[O-])c2)CC1 ZINC001474965601 1069683754 /nfs/dbraw/zinc/68/37/54/1069683754.db2.gz VBMCMYIMFSRGOV-CQSZACIVSA-N 0 3 428.511 0.933 20 5 ICBDHN COCCN(C)CCN1C[C@H](NS(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)CC1=O ZINC001475589888 1069783642 /nfs/dbraw/zinc/78/36/42/1069783642.db2.gz OXEBROGRFOCHFJ-CYBMUJFWSA-N 0 3 432.474 0.500 20 5 ICBDHN COCCN(C)CCN1C[C@@H](NS(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)CC1=O ZINC001475589889 1069783500 /nfs/dbraw/zinc/78/35/00/1069783500.db2.gz OXEBROGRFOCHFJ-ZDUSSCGKSA-N 0 3 432.474 0.500 20 5 ICBDHN C[C@@H]1CN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN(C2CC2)C1 ZINC001477670083 1069939473 /nfs/dbraw/zinc/93/94/73/1069939473.db2.gz UUCFRHOQLBEXCB-AWEZNQCLSA-N 0 3 425.511 0.999 20 5 ICBDHN C[C@H]1CN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN(C2CC2)C1 ZINC001477670085 1069939529 /nfs/dbraw/zinc/93/95/29/1069939529.db2.gz UUCFRHOQLBEXCB-CQSZACIVSA-N 0 3 425.511 0.999 20 5 ICBDHN C[C@H]1[C@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CCN1C ZINC001479376248 1070080336 /nfs/dbraw/zinc/08/03/36/1070080336.db2.gz OJQCMBFZBAMZJJ-DZGCQCFKSA-N 0 3 425.511 0.923 20 5 ICBDHN C[C@@H]1[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CCN1C ZINC001479376249 1070080587 /nfs/dbraw/zinc/08/05/87/1070080587.db2.gz OJQCMBFZBAMZJJ-HIFRSBDPSA-N 0 3 425.511 0.923 20 5 ICBDHN C[C@@H]1[C@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CCN1C ZINC001479376250 1070080647 /nfs/dbraw/zinc/08/06/47/1070080647.db2.gz OJQCMBFZBAMZJJ-UKRRQHHQSA-N 0 3 425.511 0.923 20 5 ICBDHN C[C@H]1[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CCN1C ZINC001479376251 1070080245 /nfs/dbraw/zinc/08/02/45/1070080245.db2.gz OJQCMBFZBAMZJJ-ZFWWWQNUSA-N 0 3 425.511 0.923 20 5 ICBDHN Cc1cc(C(=O)N2CCC[C@@H]2C(=O)N2CCN(CCN(C)C)C(=O)C2)ccc1[N+](=O)[O-] ZINC001530771591 1071348764 /nfs/dbraw/zinc/34/87/64/1071348764.db2.gz NHNRWBAJGLBIFN-GOSISDBHSA-N 0 3 431.493 0.740 20 5 ICBDHN Cc1cc(C(=O)N2CCC[C@H]2C(=O)N2CCN(CCN(C)C)C(=O)C2)ccc1[N+](=O)[O-] ZINC001530771593 1071348897 /nfs/dbraw/zinc/34/88/97/1071348897.db2.gz NHNRWBAJGLBIFN-SFHVURJKSA-N 0 3 431.493 0.740 20 5 ICBDHN CN(C)CCN1CCN(C(=O)CN2c3ccc([N+](=O)[O-])cc3C(F)(F)C2=O)CC1=O ZINC001531293307 1071357963 /nfs/dbraw/zinc/35/79/63/1071357963.db2.gz HDWXCGOHUKVITJ-UHFFFAOYSA-N 0 3 425.392 0.266 20 5 ICBDHN CN(CC(=O)NC[C@@H]1CCN1C1CCOCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001538586441 1071541795 /nfs/dbraw/zinc/54/17/95/1071541795.db2.gz KLRLXJOWTUSBIH-INIZCTEOSA-N 0 3 426.495 0.585 20 5 ICBDHN CN(CC(=O)NC[C@H]1CCN1C1CCOCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001538586442 1071541680 /nfs/dbraw/zinc/54/16/80/1071541680.db2.gz KLRLXJOWTUSBIH-MRXNPFEDSA-N 0 3 426.495 0.585 20 5 ICBDHN CC(=O)N1CCN(c2ccc(C(=O)N(CCN(C)C)CC(=O)N(C)C)cc2[N+](=O)[O-])CC1 ZINC001538712808 1071546714 /nfs/dbraw/zinc/54/67/14/1071546714.db2.gz UAHCFVCRGYSFPH-UHFFFAOYSA-N 0 3 448.524 0.355 20 5 ICBDHN COCCN(C)CCN1C[C@@H](NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCCO3)CC1=O ZINC001556885331 1072990424 /nfs/dbraw/zinc/99/04/24/1072990424.db2.gz AVNMRERPYDHZCQ-AWEZNQCLSA-N 0 3 436.465 0.665 20 5 ICBDHN COCCN(C)CCN1C[C@H](NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCCO3)CC1=O ZINC001556885332 1072990324 /nfs/dbraw/zinc/99/03/24/1072990324.db2.gz AVNMRERPYDHZCQ-CQSZACIVSA-N 0 3 436.465 0.665 20 5 ICBDHN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N(C)CCN(C)CCO)CC1 ZINC001557694679 1073073971 /nfs/dbraw/zinc/07/39/71/1073073971.db2.gz OBSRORKLTFZQRR-UHFFFAOYSA-N 0 3 442.538 0.686 20 5 ICBDHN CCC1(N2CCOCC2)CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001557822175 1073087641 /nfs/dbraw/zinc/08/76/41/1073087641.db2.gz HFPCAZXVWXZABD-UHFFFAOYSA-N 0 3 440.522 0.977 20 5 ICBDHN CN(CC(=O)N1CCC(N2CCN(C)CC2)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001557983593 1073107451 /nfs/dbraw/zinc/10/74/51/1073107451.db2.gz QTGGVEQRWMFRMY-UHFFFAOYSA-N 0 3 439.538 0.454 20 5 ICBDHN O=C([C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CC(N[C@H]2CCOC2)C1 ZINC001558549125 1073186306 /nfs/dbraw/zinc/18/63/06/1073186306.db2.gz MOXFZOMGUMBEHJ-CABCVRRESA-N 0 3 438.506 0.585 20 5 ICBDHN O=C([C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CC(N[C@H]2CCOC2)C1 ZINC001558549126 1073186357 /nfs/dbraw/zinc/18/63/57/1073186357.db2.gz MOXFZOMGUMBEHJ-GJZGRUSLSA-N 0 3 438.506 0.585 20 5 ICBDHN O=C([C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CC(N[C@@H]2CCOC2)C1 ZINC001558549127 1073186500 /nfs/dbraw/zinc/18/65/00/1073186500.db2.gz MOXFZOMGUMBEHJ-HUUCEWRRSA-N 0 3 438.506 0.585 20 5 ICBDHN O=C([C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CC(N[C@@H]2CCOC2)C1 ZINC001558549128 1073186337 /nfs/dbraw/zinc/18/63/37/1073186337.db2.gz MOXFZOMGUMBEHJ-LSDHHAIUSA-N 0 3 438.506 0.585 20 5 ICBDHN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCN1CCCO ZINC001559196369 1073232815 /nfs/dbraw/zinc/23/28/15/1073232815.db2.gz PTPHWUKWFAPSCV-HNNXBMFYSA-N 0 3 428.511 0.874 20 5 ICBDHN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCN1CCCO ZINC001559196370 1073232855 /nfs/dbraw/zinc/23/28/55/1073232855.db2.gz PTPHWUKWFAPSCV-OAHLLOKOSA-N 0 3 428.511 0.874 20 5 ICBDHN CN1CCN(CC2CN(c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)C2)CC1 ZINC001559224468 1073233436 /nfs/dbraw/zinc/23/34/36/1073233436.db2.gz ARIHSKQNXGAOOH-UHFFFAOYSA-N 0 3 439.538 0.299 20 5 ICBDHN CN(C)CCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1=O ZINC001559227719 1073233316 /nfs/dbraw/zinc/23/33/16/1073233316.db2.gz AQTMNUXBSVKZQV-UHFFFAOYSA-N 0 3 425.511 0.590 20 5 ICBDHN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1C[C@@H]2CCCN2C[C@@H]1CO ZINC001559272876 1073233916 /nfs/dbraw/zinc/23/39/16/1073233916.db2.gz PBHBVJOAHCSGPE-LSDHHAIUSA-N 0 3 426.495 0.261 20 5 ICBDHN CC[C@@H]1[C@@H](CO)CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001559873059 1073250490 /nfs/dbraw/zinc/25/04/90/1073250490.db2.gz KALGWLZCIZNRHK-CRAIPNDOSA-N 0 3 440.522 0.521 20 5 ICBDHN CC[C@@H]1[C@H](CO)CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001559873060 1073250637 /nfs/dbraw/zinc/25/06/37/1073250637.db2.gz KALGWLZCIZNRHK-MAUKXSAKSA-N 0 3 440.522 0.521 20 5 ICBDHN CC[C@H]1[C@@H](CO)CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001559873061 1073250431 /nfs/dbraw/zinc/25/04/31/1073250431.db2.gz KALGWLZCIZNRHK-QAPCUYQASA-N 0 3 440.522 0.521 20 5 ICBDHN CC[C@H]1[C@H](CO)CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001559873062 1073250605 /nfs/dbraw/zinc/25/06/05/1073250605.db2.gz KALGWLZCIZNRHK-YJBOKZPZSA-N 0 3 440.522 0.521 20 5 ICBDHN C[C@@H]1C[C@H](CO)CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001559924062 1073256424 /nfs/dbraw/zinc/25/64/24/1073256424.db2.gz NAWCBKRSBDKSTA-CVEARBPZSA-N 0 3 440.522 0.378 20 5 ICBDHN C[C@H]1C[C@H](CO)CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001559924063 1073256281 /nfs/dbraw/zinc/25/62/81/1073256281.db2.gz NAWCBKRSBDKSTA-HOTGVXAUSA-N 0 3 440.522 0.378 20 5 ICBDHN C[C@@H]1C[C@@H](CO)CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001559924064 1073256221 /nfs/dbraw/zinc/25/62/21/1073256221.db2.gz NAWCBKRSBDKSTA-HZPDHXFCSA-N 0 3 440.522 0.378 20 5 ICBDHN C[C@H]1C[C@@H](CO)CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001559924065 1073256503 /nfs/dbraw/zinc/25/65/03/1073256503.db2.gz NAWCBKRSBDKSTA-JKSUJKDBSA-N 0 3 440.522 0.378 20 5 ICBDHN O=C(CN1CC[C@@H]2OCC[C@@H]2C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001559943702 1073258535 /nfs/dbraw/zinc/25/85/35/1073258535.db2.gz MSYBAECWVAXHPD-QAPCUYQASA-N 0 3 438.506 0.539 20 5 ICBDHN O=C(CN1CC[C@@H]2CC[C@@H](O)[C@@H]21)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001560045951 1073270787 /nfs/dbraw/zinc/27/07/87/1073270787.db2.gz XOYWEUBIACCDTE-POZUXBRTSA-N 0 3 438.506 0.273 20 5 ICBDHN C[C@@H]1CC[C@H](CO)N1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001560104679 1073278284 /nfs/dbraw/zinc/27/82/84/1073278284.db2.gz BUTGYJUICQKIFZ-GDBMZVCRSA-N 0 3 426.495 0.273 20 5 ICBDHN CC(C)(O)[C@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001560118949 1073278798 /nfs/dbraw/zinc/27/87/98/1073278798.db2.gz HYPDVJQNEBBXNI-HNNXBMFYSA-N 0 3 440.522 0.521 20 5 ICBDHN CC(C)(O)[C@@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001560118950 1073278849 /nfs/dbraw/zinc/27/88/49/1073278849.db2.gz HYPDVJQNEBBXNI-OAHLLOKOSA-N 0 3 440.522 0.521 20 5 ICBDHN CN(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)C[C@@]12CCN(C1)CCC2 ZINC001561664290 1073354872 /nfs/dbraw/zinc/35/48/72/1073354872.db2.gz UCXZVEDYOSAJDC-KRWDZBQOSA-N 0 3 446.551 0.621 20 5 ICBDHN CN(C)CCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Br)CC1=O ZINC001561712861 1073362889 /nfs/dbraw/zinc/36/28/89/1073362889.db2.gz LSPNCTCNWKNSDJ-UHFFFAOYSA-N 0 3 435.300 0.752 20 5 ICBDHN CN(C)CCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)CC1=O ZINC001561713068 1073362856 /nfs/dbraw/zinc/36/28/56/1073362856.db2.gz RLOIIDGKDZLNHJ-UHFFFAOYSA-N 0 3 435.300 0.752 20 5 ICBDHN O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(CC2CCOCC2)CC1 ZINC001565812954 1071874691 /nfs/dbraw/zinc/87/46/91/1071874691.db2.gz JGOOSMZDGYCPGI-UHFFFAOYSA-N 0 3 426.495 0.444 20 5 ICBDHN CC(=O)N1CCN(c2ccc(C(=O)N3CC[C@@H](N4CC[C@H](O)C4)C3)cc2[N+](=O)[O-])CC1 ZINC001568693319 1071953413 /nfs/dbraw/zinc/95/34/13/1071953413.db2.gz NBTFVWUNESKIQB-MSOLQXFVSA-N 0 3 431.493 0.544 20 5 ICBDHN CC(=O)N1CCN(c2ccc(C(=O)N3CC[C@@H](N4CC[C@@H](O)C4)C3)cc2[N+](=O)[O-])CC1 ZINC001568693327 1071953333 /nfs/dbraw/zinc/95/33/33/1071953333.db2.gz NBTFVWUNESKIQB-QZTJIDSGSA-N 0 3 431.493 0.544 20 5 ICBDHN CC(=O)N1CCN(c2ccc(C(=O)N3CC[C@H](N4CC[C@H](O)C4)C3)cc2[N+](=O)[O-])CC1 ZINC001568693329 1071953232 /nfs/dbraw/zinc/95/32/32/1071953232.db2.gz NBTFVWUNESKIQB-ROUUACIJSA-N 0 3 431.493 0.544 20 5 ICBDHN CC(=O)N1CCN(c2ccc(C(=O)N3CC[C@H](N4CC[C@@H](O)C4)C3)cc2[N+](=O)[O-])CC1 ZINC001568693332 1071953967 /nfs/dbraw/zinc/95/39/67/1071953967.db2.gz NBTFVWUNESKIQB-ZWKOTPCHSA-N 0 3 431.493 0.544 20 5 ICBDHN O=C(CNC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])NCCN1CCCCC1 ZINC001569057376 1071968133 /nfs/dbraw/zinc/96/81/33/1071968133.db2.gz OGRXQMXUCYGXJQ-UHFFFAOYSA-N 0 3 425.873 0.696 20 5 ICBDHN O=C(CNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1)NCCN1CCCCC1 ZINC001569057507 1071968581 /nfs/dbraw/zinc/96/85/81/1071968581.db2.gz UQOCQUPGHATEMG-AWEZNQCLSA-N 0 3 437.522 0.979 20 5 ICBDHN O=C(CNC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1)NCCN1CCCCC1 ZINC001569057508 1071968652 /nfs/dbraw/zinc/96/86/52/1071968652.db2.gz UQOCQUPGHATEMG-CQSZACIVSA-N 0 3 437.522 0.979 20 5 ICBDHN O=C(N[C@@H](CO)CN1CCCC1)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001569932305 1071991886 /nfs/dbraw/zinc/99/18/86/1071991886.db2.gz MUAIRBATMSIWHW-PBHICJAKSA-N 0 3 426.495 0.321 20 5 ICBDHN O=C(N[C@@H](CO)CN1CCCC1)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001569932306 1071991920 /nfs/dbraw/zinc/99/19/20/1071991920.db2.gz MUAIRBATMSIWHW-RHSMWYFYSA-N 0 3 426.495 0.321 20 5 ICBDHN O=C(N[C@H](CO)CN1CCCC1)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001569932307 1071991822 /nfs/dbraw/zinc/99/18/22/1071991822.db2.gz MUAIRBATMSIWHW-WMLDXEAASA-N 0 3 426.495 0.321 20 5 ICBDHN O=C(N[C@H](CO)CN1CCCC1)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001569932308 1071991853 /nfs/dbraw/zinc/99/18/53/1071991853.db2.gz MUAIRBATMSIWHW-YOEHRIQHSA-N 0 3 426.495 0.321 20 5 ICBDHN CC(=O)N1CCN(c2ccc(C(=O)N(CCO)C3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC001570863014 1072032938 /nfs/dbraw/zinc/03/29/38/1072032938.db2.gz QSAKUFFKOXSMMR-UHFFFAOYSA-N 0 3 433.509 0.792 20 5 ICBDHN COC[C@]1(CN(C)C)COCCN1C(=O)CN1c2ccc([N+](=O)[O-])cc2C(F)(F)C1=O ZINC001583251459 1072046113 /nfs/dbraw/zinc/04/61/13/1072046113.db2.gz QFZKQKJFNMQRPM-GOSISDBHSA-N 0 3 442.419 0.839 20 5 ICBDHN COC[C@@]1(CN(C)C)COCCN1C(=O)CN1c2ccc([N+](=O)[O-])cc2C(F)(F)C1=O ZINC001583251460 1072046021 /nfs/dbraw/zinc/04/60/21/1072046021.db2.gz QFZKQKJFNMQRPM-SFHVURJKSA-N 0 3 442.419 0.839 20 5 ICBDHN CN(C)CCN(CC(=O)N(C)C)C(=O)CN1c2ccc([N+](=O)[O-])cc2C(F)(F)C1=O ZINC001587083010 1072250565 /nfs/dbraw/zinc/25/05/65/1072250565.db2.gz LYKMXCUIYKNIBP-UHFFFAOYSA-N 0 3 427.408 0.512 20 5 ICBDHN CN1CCN(C2CCN(C(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001587537841 1072274506 /nfs/dbraw/zinc/27/45/06/1072274506.db2.gz JNGCPOWDWRCGSB-UHFFFAOYSA-N 0 3 439.538 0.502 20 5 ICBDHN Cc1cc(C(=O)NCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)ccc1[N+](=O)[O-] ZINC001589194859 1072353711 /nfs/dbraw/zinc/35/37/11/1072353711.db2.gz LYNXHBRVUDHXFW-UHFFFAOYSA-N 0 3 431.493 0.965 20 5 ICBDHN COC[C@]1(CN(C)C)COCCN1C(=O)[C@@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 ZINC001597944319 1072584796 /nfs/dbraw/zinc/58/47/96/1072584796.db2.gz AAGNDSXQFGTUNQ-JLTOFOAXSA-N 0 3 438.456 0.892 20 5 ICBDHN COC[C@]1(CN(C)C)COCCN1C(=O)[C@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 ZINC001597944320 1072584923 /nfs/dbraw/zinc/58/49/23/1072584923.db2.gz AAGNDSXQFGTUNQ-VBKZILBWSA-N 0 3 438.456 0.892 20 5 ICBDHN COC[C@@]1(CN(C)C)COCCN1C(=O)[C@@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 ZINC001597944321 1072584753 /nfs/dbraw/zinc/58/47/53/1072584753.db2.gz AAGNDSXQFGTUNQ-VLIAUNLRSA-N 0 3 438.456 0.892 20 5 ICBDHN COC[C@@]1(CN(C)C)COCCN1C(=O)[C@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 ZINC001597944322 1072584662 /nfs/dbraw/zinc/58/46/62/1072584662.db2.gz AAGNDSXQFGTUNQ-XOBRGWDASA-N 0 3 438.456 0.892 20 5 ICBDHN O=C(CN1CCCC1)N1CCN(C(=O)c2ccc(Cn3cnc([N+](=O)[O-])n3)cc2)CC1 ZINC001611519216 1072782194 /nfs/dbraw/zinc/78/21/94/1072782194.db2.gz BLNQAPXGVQJKEA-UHFFFAOYSA-N 0 3 427.465 0.615 20 5 ICBDHN CN1CCN(S(=O)(=O)c2ccc(N[C@H]3CCCN(CCCO)C3)c([N+](=O)[O-])c2)CC1 ZINC001612400823 1072883369 /nfs/dbraw/zinc/88/33/69/1072883369.db2.gz RZJZDSNSYXLYNJ-INIZCTEOSA-N 0 3 441.554 0.790 20 5 ICBDHN CN1CCN(S(=O)(=O)c2ccc(N[C@@H]3CCCN(CCCO)C3)c([N+](=O)[O-])c2)CC1 ZINC001612400824 1072883327 /nfs/dbraw/zinc/88/33/27/1072883327.db2.gz RZJZDSNSYXLYNJ-MRXNPFEDSA-N 0 3 441.554 0.790 20 5 ICBDHN CC[C@@H]1OCC[C@H]1NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001618454759 1073390998 /nfs/dbraw/zinc/39/09/98/1073390998.db2.gz TXRHQXKPNHYQJX-SJORKVTESA-N 0 3 426.495 0.585 20 5 ICBDHN O=C(CN1CC[C@H](CCCO)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001618510624 1073411342 /nfs/dbraw/zinc/41/13/42/1073411342.db2.gz OHPSVAQTJBEMEC-INIZCTEOSA-N 0 3 440.522 0.522 20 5 ICBDHN O=C(CN1CC[C@@H](CCCO)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001618510625 1073411567 /nfs/dbraw/zinc/41/15/67/1073411567.db2.gz OHPSVAQTJBEMEC-MRXNPFEDSA-N 0 3 440.522 0.522 20 5 ICBDHN C[C@@H]1C[C@H](CO)CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001618669505 1073451963 /nfs/dbraw/zinc/45/19/63/1073451963.db2.gz IYZCBJZCOZNTDN-CVEARBPZSA-N 0 3 440.522 0.378 20 5 ICBDHN C[C@H]1C[C@H](CO)CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001618669508 1073451922 /nfs/dbraw/zinc/45/19/22/1073451922.db2.gz IYZCBJZCOZNTDN-HOTGVXAUSA-N 0 3 440.522 0.378 20 5 ICBDHN C[C@@H]1C[C@@H](CO)CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001618669509 1073452083 /nfs/dbraw/zinc/45/20/83/1073452083.db2.gz IYZCBJZCOZNTDN-HZPDHXFCSA-N 0 3 440.522 0.378 20 5 ICBDHN C[C@H]1C[C@@H](CO)CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001618669510 1073452051 /nfs/dbraw/zinc/45/20/51/1073452051.db2.gz IYZCBJZCOZNTDN-JKSUJKDBSA-N 0 3 440.522 0.378 20 5 ICBDHN O=C(CN1CC[C@@H]2OCC[C@@H]2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001618867029 1073539325 /nfs/dbraw/zinc/53/93/25/1073539325.db2.gz VYYSFBUADSGLIL-QAPCUYQASA-N 0 3 438.506 0.539 20 5 ICBDHN C[C@@H]1CC[C@H](CO)N1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001620539457 1072037142 /nfs/dbraw/zinc/03/71/42/1072037142.db2.gz IAEJDHBZMMQNHX-GDBMZVCRSA-N 0 3 426.495 0.273 20 5 ICBDHN