smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(CCCCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000029619419 1070414212 /nfs/dbraw/zinc/41/42/12/1070414212.db2.gz GEUPHDXRWIWPGI-UHFFFAOYSA-N 0 3 454.597 0.970 20 5 JCBDHN CCN1CCN(CCCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000029620875 1070414138 /nfs/dbraw/zinc/41/41/38/1070414138.db2.gz BXDAJIXHSQKELC-UHFFFAOYSA-N 0 3 454.597 0.970 20 5 JCBDHN CN1CCN(CCCCNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000031151903 1067820477 /nfs/dbraw/zinc/82/04/77/1067820477.db2.gz MZAKNVBUPCZLKP-UHFFFAOYSA-N 0 3 468.580 0.638 20 5 JCBDHN CC(=O)N1CCN(c2ccc(C(=O)N3CCN(C(=O)CN4CCCC4)CC3)cc2[N+](=O)[O-])CC1 ZINC000487505622 1069767756 /nfs/dbraw/zinc/76/77/56/1069767756.db2.gz DASGSSVCWNQJEC-UHFFFAOYSA-N 0 3 472.546 0.644 20 5 JCBDHN O=C(CN1CCCC1)N1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000487539605 1069912334 /nfs/dbraw/zinc/91/23/34/1069912334.db2.gz UKNOMXWWAHOVFG-FQEVSTJZSA-N 0 3 493.586 0.905 20 5 JCBDHN O=C(CN1CCCC1)N1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000487539607 1069912495 /nfs/dbraw/zinc/91/24/95/1069912495.db2.gz UKNOMXWWAHOVFG-HXUWFJFHSA-N 0 3 493.586 0.905 20 5 JCBDHN O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000487562837 1070305457 /nfs/dbraw/zinc/30/54/57/1070305457.db2.gz ITBAYIKAAJXEMY-UHFFFAOYSA-N 0 3 453.521 0.030 20 5 JCBDHN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000487563426 1070306033 /nfs/dbraw/zinc/30/60/33/1070306033.db2.gz KZQORUOTUJOCDI-HNNXBMFYSA-N 0 3 467.548 0.806 20 5 JCBDHN CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000487563428 1070306072 /nfs/dbraw/zinc/30/60/72/1070306072.db2.gz KZQORUOTUJOCDI-OAHLLOKOSA-N 0 3 467.548 0.806 20 5 JCBDHN O=C(CN1CCCC1)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000487566597 1070306367 /nfs/dbraw/zinc/30/63/67/1070306367.db2.gz SGWPOVFWUQCLLP-GOSISDBHSA-N 0 3 493.586 0.762 20 5 JCBDHN O=C(CN1CCCC1)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000487566598 1070306427 /nfs/dbraw/zinc/30/64/27/1070306427.db2.gz SGWPOVFWUQCLLP-SFHVURJKSA-N 0 3 493.586 0.762 20 5 JCBDHN O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000487569321 1070305904 /nfs/dbraw/zinc/30/59/04/1070305904.db2.gz ZPJNRFICVIDBOM-UHFFFAOYSA-N 0 3 453.521 0.030 20 5 JCBDHN O=C(CN1CCCC1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000487978935 1068005175 /nfs/dbraw/zinc/00/51/75/1068005175.db2.gz ZTGFCTKSSXGOEW-UHFFFAOYSA-N 0 3 467.548 0.360 20 5 JCBDHN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)CN3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000487993964 1068031879 /nfs/dbraw/zinc/03/18/79/1068031879.db2.gz CNBDHVVNPZMDDR-UHFFFAOYSA-N 0 3 468.580 0.179 20 5 JCBDHN CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)CN4CCCC4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000488010488 1068039762 /nfs/dbraw/zinc/03/97/62/1068039762.db2.gz QXZSWDTXSDDVQG-UHFFFAOYSA-N 0 3 480.591 0.275 20 5 JCBDHN O=C(CN1CCCC1)N1CCN(C(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC(F)F)CC1 ZINC000503645000 1068456136 /nfs/dbraw/zinc/45/61/36/1068456136.db2.gz VIKLAGISLXAGTH-UHFFFAOYSA-N 0 3 455.418 0.901 20 5 JCBDHN COCCN1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000504186706 1068481963 /nfs/dbraw/zinc/48/19/63/1068481963.db2.gz XHIUVNOTIHOULL-UHFFFAOYSA-N 0 3 455.537 0.722 20 5 JCBDHN CCN(CC)CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000505395536 1068512772 /nfs/dbraw/zinc/51/27/72/1068512772.db2.gz MNXVRTXTWKGCPN-UHFFFAOYSA-N 0 3 455.537 0.276 20 5 JCBDHN CCN(CC)CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000505395569 1068512657 /nfs/dbraw/zinc/51/26/57/1068512657.db2.gz MRQVOMVGRNSUAX-UHFFFAOYSA-N 0 3 455.537 0.276 20 5 JCBDHN CCN(CC)CC(=O)N1CCN(C(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)CC1 ZINC000505409713 1068514790 /nfs/dbraw/zinc/51/47/90/1068514790.db2.gz PVMYSEASVCYPOU-UHFFFAOYSA-N 0 3 474.562 0.890 20 5 JCBDHN CCN(CC)CC(=O)N1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1 ZINC000505606213 1068758887 /nfs/dbraw/zinc/75/88/87/1068758887.db2.gz FAFXABDRNYRLHB-UHFFFAOYSA-N 0 3 470.596 0.425 20 5 JCBDHN CCN(CC)CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000505631255 1068763586 /nfs/dbraw/zinc/76/35/86/1068763586.db2.gz JFUDHYRGNAVXFH-UHFFFAOYSA-N 0 3 469.564 0.606 20 5 JCBDHN CCN(CC)CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000505642329 1068766096 /nfs/dbraw/zinc/76/60/96/1068766096.db2.gz WQFPEYXMVLVSJU-UHFFFAOYSA-N 0 3 482.607 0.521 20 5 JCBDHN CN(C)C(=O)[C@@H]1CCCN1CCCNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000506750565 1069324721 /nfs/dbraw/zinc/32/47/21/1069324721.db2.gz AQXJAJRDHTZXQI-IBGZPJMESA-N 0 3 482.607 0.886 20 5 JCBDHN CN(C)C(=O)[C@H]1CCCN1CCCNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000506750566 1069325002 /nfs/dbraw/zinc/32/50/02/1069325002.db2.gz AQXJAJRDHTZXQI-LJQANCHMSA-N 0 3 482.607 0.886 20 5 JCBDHN CN(C)C(=O)[C@H]1CCCN1CCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000506752858 1069325564 /nfs/dbraw/zinc/32/55/64/1069325564.db2.gz HSWMIFFXXXKMIR-GOSISDBHSA-N 0 3 469.564 0.970 20 5 JCBDHN CN(C)C(=O)[C@@H]1CCCN1CCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000506752859 1069326112 /nfs/dbraw/zinc/32/61/12/1069326112.db2.gz HSWMIFFXXXKMIR-SFHVURJKSA-N 0 3 469.564 0.970 20 5 JCBDHN CN(C)C(=O)[C@H]1CCCN1CCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000506754308 1069326348 /nfs/dbraw/zinc/32/63/48/1069326348.db2.gz NBSWPHNDLLOMTN-GOSISDBHSA-N 0 3 469.564 0.970 20 5 JCBDHN CN(C)C(=O)[C@@H]1CCCN1CCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000506754309 1069326041 /nfs/dbraw/zinc/32/60/41/1069326041.db2.gz NBSWPHNDLLOMTN-SFHVURJKSA-N 0 3 469.564 0.970 20 5 JCBDHN CCN(CC)CC(=O)N1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000509434134 1069597152 /nfs/dbraw/zinc/59/71/52/1069597152.db2.gz CKMNARCKKRPYIO-UHFFFAOYSA-N 0 3 470.552 0.069 20 5 JCBDHN CCN(CC)CC(=O)N1CCN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000509436768 1069598470 /nfs/dbraw/zinc/59/84/70/1069598470.db2.gz OTFHPXZMSSFBFX-UHFFFAOYSA-N 0 3 470.552 0.069 20 5 JCBDHN CN1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000512295047 1068091367 /nfs/dbraw/zinc/09/13/67/1068091367.db2.gz ZSQLFXIFJSTHJF-KRWDZBQOSA-N 0 3 453.565 0.749 20 5 JCBDHN CN1CCN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000512295048 1068091159 /nfs/dbraw/zinc/09/11/59/1068091159.db2.gz ZSQLFXIFJSTHJF-QGZVFWFLSA-N 0 3 453.565 0.749 20 5 JCBDHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514456399 1068672743 /nfs/dbraw/zinc/67/27/43/1068672743.db2.gz PGHLGDVIRWAELN-IBGZPJMESA-N 0 3 496.590 0.553 20 5 JCBDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514456400 1068672817 /nfs/dbraw/zinc/67/28/17/1068672817.db2.gz PGHLGDVIRWAELN-LJQANCHMSA-N 0 3 496.590 0.553 20 5 JCBDHN COCCN1CCC(NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CC1 ZINC000514471576 1068705243 /nfs/dbraw/zinc/70/52/43/1068705243.db2.gz QQKYDZZJWXXZSO-UHFFFAOYSA-N 0 3 469.564 0.941 20 5 JCBDHN CN1CCN(CCCCNC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000515531403 1068818781 /nfs/dbraw/zinc/81/87/81/1068818781.db2.gz XFQWLJUTDAZFHH-UHFFFAOYSA-N 0 3 468.580 0.638 20 5 JCBDHN COc1ccc(CN(C)C)cc1NC(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000516300243 1068936022 /nfs/dbraw/zinc/93/60/22/1068936022.db2.gz BSNBHFLNAIQCKH-UHFFFAOYSA-N 0 3 479.515 0.698 20 5 JCBDHN CN1CCN(c2ccncc2NC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000516624220 1069006650 /nfs/dbraw/zinc/00/66/50/1069006650.db2.gz MDTKJIBBFDTRQQ-UHFFFAOYSA-N 0 3 463.520 0.830 20 5 JCBDHN NC(=O)C1CCN(Cc2cccc(NC(=O)C(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)c2)CC1 ZINC000517134999 1069060745 /nfs/dbraw/zinc/06/07/45/1069060745.db2.gz UOILZYNUQCPCKD-UHFFFAOYSA-N 0 3 495.540 0.974 20 5 JCBDHN CC(C)[C@@H](CNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(C)CC1 ZINC000517776607 1069132484 /nfs/dbraw/zinc/13/24/84/1069132484.db2.gz BJPGSXNXDZWUIA-GOSISDBHSA-N 0 3 456.569 0.444 20 5 JCBDHN CC(C)[C@H](CNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(C)CC1 ZINC000517776610 1069132522 /nfs/dbraw/zinc/13/25/22/1069132522.db2.gz BJPGSXNXDZWUIA-SFHVURJKSA-N 0 3 456.569 0.444 20 5 JCBDHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000517854930 1069150091 /nfs/dbraw/zinc/15/00/91/1069150091.db2.gz RNJZNGWGCFQTRE-KRWDZBQOSA-N 0 3 455.537 0.322 20 5 JCBDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000517854931 1069150165 /nfs/dbraw/zinc/15/01/65/1069150165.db2.gz RNJZNGWGCFQTRE-QGZVFWFLSA-N 0 3 455.537 0.322 20 5 JCBDHN CN1CCN(CCCNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000518734161 1069290334 /nfs/dbraw/zinc/29/03/34/1069290334.db2.gz JRFQWMFTPGEFRA-IBGZPJMESA-N 0 3 453.565 0.892 20 5 JCBDHN CN1CCN(CCCNC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000518734163 1069290361 /nfs/dbraw/zinc/29/03/61/1069290361.db2.gz JRFQWMFTPGEFRA-LJQANCHMSA-N 0 3 453.565 0.892 20 5 JCBDHN COCCN1CCC(Nc2ccc(S(=O)(=O)NCCN3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000520397135 1069898213 /nfs/dbraw/zinc/89/82/13/1069898213.db2.gz KFNFZMFWJCPGOJ-UHFFFAOYSA-N 0 3 471.580 0.728 20 5 JCBDHN COCCN1CCC(NC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000520438972 1069898114 /nfs/dbraw/zinc/89/81/14/1069898114.db2.gz AUONIFNGAXARDC-UHFFFAOYSA-N 0 3 455.537 0.722 20 5 JCBDHN COCCN1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)CC1 ZINC000521276836 1069563660 /nfs/dbraw/zinc/56/36/60/1069563660.db2.gz OZCYQSNGNLTBLM-UHFFFAOYSA-N 0 3 485.563 0.730 20 5 JCBDHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000522446410 1069652441 /nfs/dbraw/zinc/65/24/41/1069652441.db2.gz WVQFRXXNVQOAKY-KRWDZBQOSA-N 0 3 470.552 0.115 20 5 JCBDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000522446411 1069652702 /nfs/dbraw/zinc/65/27/02/1069652702.db2.gz WVQFRXXNVQOAKY-QGZVFWFLSA-N 0 3 470.552 0.115 20 5 JCBDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000522447582 1069653330 /nfs/dbraw/zinc/65/33/30/1069653330.db2.gz RLOXGEOHAANMGE-GOSISDBHSA-N 0 3 496.590 0.553 20 5 JCBDHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000522447583 1069653296 /nfs/dbraw/zinc/65/32/96/1069653296.db2.gz RLOXGEOHAANMGE-SFHVURJKSA-N 0 3 496.590 0.553 20 5 JCBDHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000523625880 1069782055 /nfs/dbraw/zinc/78/20/55/1069782055.db2.gz ZKKDANBBZGMXBK-KRWDZBQOSA-N 0 3 470.552 0.115 20 5 JCBDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000523625881 1069782077 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