smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000023463125 1067022058 /nfs/dbraw/zinc/02/20/58/1067022058.db2.gz RQBDBELQENAQKH-UHFFFAOYSA-N 1 2 452.479 -1.151 20 0 JAADLO Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000024696490 1067094617 /nfs/dbraw/zinc/09/46/17/1067094617.db2.gz RQBXUBZTQQLSKP-UHFFFAOYSA-N 1 2 497.622 -1.516 20 0 JAADLO COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000024696535 1067094713 /nfs/dbraw/zinc/09/47/13/1067094713.db2.gz HXJIIVSHHNFDPJ-UHFFFAOYSA-N 1 2 489.620 -1.139 20 0 JAADLO CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1=O ZINC000024698380 1067025025 /nfs/dbraw/zinc/02/50/25/1067025025.db2.gz CQVPSFPIPWFABK-UHFFFAOYSA-N 1 2 478.575 -1.181 20 0 JAADLO CCn1c2ccc(C(=O)N3CCN(S(=O)(=O)N4CC[NH+](C)CC4)CC3)cc2[nH]c(=O)c1=O ZINC000024698820 1067094929 /nfs/dbraw/zinc/09/49/29/1067094929.db2.gz QJOJDHFIJKGICF-UHFFFAOYSA-N 1 2 464.548 -1.040 20 0 JAADLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](CCCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)C[C@@H](C)O1 ZINC000026193699 1067095147 /nfs/dbraw/zinc/09/51/47/1067095147.db2.gz JMROVLCJOLPXOT-HZPDHXFCSA-N 1 2 483.595 -1.205 20 0 JAADLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](CCCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)C[C@H](C)O1 ZINC000026193702 1067095386 /nfs/dbraw/zinc/09/53/86/1067095386.db2.gz JMROVLCJOLPXOT-IYBDPMFKSA-N 1 2 483.595 -1.205 20 0 JAADLO C[C@H]1CN(S(=O)(=O)N2CC[NH+](CCCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)C[C@H](C)O1 ZINC000026193707 1067095115 /nfs/dbraw/zinc/09/51/15/1067095115.db2.gz JMROVLCJOLPXOT-HOTGVXAUSA-N 1 2 483.595 -1.205 20 0 JAADLO CN(C)S(=O)(=O)N1CCN(CC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)CC1 ZINC000027433172 1067050051 /nfs/dbraw/zinc/05/00/51/1067050051.db2.gz NVQCEAWYHSZGBQ-UHFFFAOYSA-N 1 2 451.557 -1.564 20 0 JAADLO COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1C(N)=O ZINC000030338582 1067022028 /nfs/dbraw/zinc/02/20/28/1067022028.db2.gz PJYODLWJVGQZQV-UHFFFAOYSA-N 1 2 461.566 -1.407 20 0 JAADLO CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000030338616 1067098748 /nfs/dbraw/zinc/09/87/48/1067098748.db2.gz QXBOJHBTTNEBTO-UHFFFAOYSA-N 1 2 481.622 -1.607 20 0 JAADLO C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000030696782 1067058832 /nfs/dbraw/zinc/05/88/32/1067058832.db2.gz BIHMJJOQVFBSCJ-UHFFFAOYSA-N 1 2 469.589 -1.152 20 0 JAADLO C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000030697007 1067097196 /nfs/dbraw/zinc/09/71/96/1067097196.db2.gz DDACIWZXRUBFPQ-UHFFFAOYSA-N 1 2 469.589 -1.152 20 0 JAADLO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000030697047 1067053533 /nfs/dbraw/zinc/05/35/33/1067053533.db2.gz MADGIDWPRTVICC-INIZCTEOSA-N 1 2 489.620 -1.002 20 0 JAADLO CNS(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)ccc1OC ZINC000030697124 1067095884 /nfs/dbraw/zinc/09/58/84/1067095884.db2.gz NWEOQMGKKDRLOK-UHFFFAOYSA-N 1 2 475.593 -1.147 20 0 JAADLO COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030697154 1067053391 /nfs/dbraw/zinc/05/33/91/1067053391.db2.gz LACBVTAUPPTQGU-UHFFFAOYSA-N 1 2 461.566 -1.407 20 0 JAADLO COc1cc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc(OC)c1OCC(N)=O ZINC000030697469 1067095826 /nfs/dbraw/zinc/09/58/26/1067095826.db2.gz FVSQTVLJJGUAPQ-UHFFFAOYSA-N 1 2 485.563 -1.182 20 0 JAADLO Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030697644 1067096497 /nfs/dbraw/zinc/09/64/97/1067096497.db2.gz GCYBPCHTTSPQLM-AWEZNQCLSA-N 1 2 478.597 -1.405 20 0 JAADLO Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030697791 1067096338 /nfs/dbraw/zinc/09/63/38/1067096338.db2.gz XOQAXLGGTQUWPF-UHFFFAOYSA-N 1 2 451.557 -1.498 20 0 JAADLO Cn1cc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)n(C)c1=O ZINC000032439613 1067096270 /nfs/dbraw/zinc/09/62/70/1067096270.db2.gz XAPOEOAYQAHASF-UHFFFAOYSA-N 1 2 472.549 -2.091 20 0 JAADLO Cn1cnc2c1c(=O)n(CC(=O)NCCS(=O)(=O)N1CCN(c3cccc[nH+]3)CC1)c(=O)n2C ZINC000032717219 1067096986 /nfs/dbraw/zinc/09/69/86/1067096986.db2.gz USRMIUYTHGITBP-UHFFFAOYSA-N 1 2 490.546 -1.903 20 0 JAADLO Cn1c2ncn(CC(=O)NCCS(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c2c(=O)n(C)c1=O ZINC000032717411 1067096834 /nfs/dbraw/zinc/09/68/34/1067096834.db2.gz PQUGHHOJCNNKAU-UHFFFAOYSA-N 1 2 490.546 -1.903 20 0 JAADLO Cn1ncc2c1ncn(CC(=O)NCCS(=O)(=O)N1CCN(c3cccc[nH+]3)CC1)c2=O ZINC000032717889 1067096904 /nfs/dbraw/zinc/09/69/04/1067096904.db2.gz ZWCJVARFENFKRC-UHFFFAOYSA-N 1 2 460.520 -1.207 20 0 JAADLO Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032717896 1067076153 /nfs/dbraw/zinc/07/61/53/1067076153.db2.gz GQFFHIWTDRKYGQ-UHFFFAOYSA-N 1 2 450.521 -1.033 20 0 JAADLO Cn1c(=O)c2cc(C(=O)NCCS(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cnc2n(C)c1=O ZINC000032718005 1067097042 /nfs/dbraw/zinc/09/70/42/1067097042.db2.gz GYHGGICCJDJOIR-UHFFFAOYSA-N 1 2 487.542 -1.091 20 0 JAADLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 ZINC000032718121 1067096664 /nfs/dbraw/zinc/09/66/64/1067096664.db2.gz OHGSXWQYGLDPLH-IAGOWNOFSA-N 1 2 499.615 -1.315 20 0 JAADLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 ZINC000032718122 1067096749 /nfs/dbraw/zinc/09/67/49/1067096749.db2.gz OHGSXWQYGLDPLH-DLBZAZTESA-N 1 2 499.615 -1.315 20 0 JAADLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 ZINC000032718123 1067097012 /nfs/dbraw/zinc/09/70/12/1067097012.db2.gz OHGSXWQYGLDPLH-SJORKVTESA-N 1 2 499.615 -1.315 20 0 JAADLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 ZINC000032718124 1067096951 /nfs/dbraw/zinc/09/69/51/1067096951.db2.gz OHGSXWQYGLDPLH-IRXDYDNUSA-N 1 2 499.615 -1.315 20 0 JAADLO Cn1c(=O)c2ccc(C(=O)NCCS(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)nc2n(C)c1=O ZINC000032718389 1067096703 /nfs/dbraw/zinc/09/67/03/1067096703.db2.gz AEQYRJSZDWGTLE-UHFFFAOYSA-N 1 2 487.542 -1.091 20 0 JAADLO NS(=O)(=O)c1cccc(NC(=O)CC[NH+]2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 ZINC000106042868 1067020218 /nfs/dbraw/zinc/02/02/18/1067020218.db2.gz YCYVNTRKBGJJSE-UHFFFAOYSA-N 1 2 461.566 -1.143 20 0 JAADLO COCCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000106142126 1067057787 /nfs/dbraw/zinc/05/77/87/1067057787.db2.gz XPOPSSRTXLOBKM-UHFFFAOYSA-N 1 2 489.620 -1.139 20 0 JAADLO CCOC(=O)N1CCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)CC1 ZINC000108223626 1067097552 /nfs/dbraw/zinc/09/75/52/1067097552.db2.gz GMNFZOJFKKEFCH-UHFFFAOYSA-N 1 2 468.602 -1.885 20 0 JAADLO NS(=O)(=O)N1CCC(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000478681256 1067058918 /nfs/dbraw/zinc/05/89/18/1067058918.db2.gz ZNPIZHCTIZAZLN-UHFFFAOYSA-N 1 2 460.582 -1.435 20 0 JAADLO Cn1cc(S(=O)(=O)NCC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cn1 ZINC000478728084 1067059090 /nfs/dbraw/zinc/05/90/90/1067059090.db2.gz ZGWIYTSMVFTLQZ-UHFFFAOYSA-N 1 2 471.565 -1.638 20 0 JAADLO Cc1ccc(C(N)=O)cc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000483382478 1067060646 /nfs/dbraw/zinc/06/06/46/1067060646.db2.gz QUQHOJKAOQUFBT-UHFFFAOYSA-N 1 2 452.537 -1.331 20 0 JAADLO NS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000486499168 1067061146 /nfs/dbraw/zinc/06/11/46/1067061146.db2.gz RLKZJJJOWVQYKF-UHFFFAOYSA-N 1 2 461.504 -1.030 20 0 JAADLO CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000491876660 1067070955 /nfs/dbraw/zinc/07/09/55/1067070955.db2.gz SHHPIYPFJRAVDX-UHFFFAOYSA-N 1 2 481.622 -1.607 20 0 JAADLO CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000495339732 1067074180 /nfs/dbraw/zinc/07/41/80/1067074180.db2.gz BUERORXURLWVAJ-INIZCTEOSA-N 1 2 451.615 -1.316 20 0 JAADLO CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000495339733 1067074025 /nfs/dbraw/zinc/07/40/25/1067074025.db2.gz BUERORXURLWVAJ-MRXNPFEDSA-N 1 2 451.615 -1.316 20 0 JAADLO COc1cc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)ccc1OCC(N)=O ZINC000498178071 1067080534 /nfs/dbraw/zinc/08/05/34/1067080534.db2.gz FZCOXFZWSIQWDE-UHFFFAOYSA-N 1 2 455.537 -1.191 20 0 JAADLO COCCOCC(=O)NC1CCC(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)CC1 ZINC000498178164 1067080299 /nfs/dbraw/zinc/08/02/99/1067080299.db2.gz ICOCLEKIZWPAKZ-UHFFFAOYSA-N 1 2 489.639 -1.039 20 0 JAADLO CCS(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)CC1 ZINC000498187817 1067080596 /nfs/dbraw/zinc/08/05/96/1067080596.db2.gz MXOMAJCZHCPFSB-UHFFFAOYSA-N 1 2 451.615 -1.316 20 0 JAADLO Cc1c(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cnn1-c1ccc(=O)[nH]n1 ZINC000498193329 1067080386 /nfs/dbraw/zinc/08/03/86/1067080386.db2.gz SOKWGYCFDJEDNM-UHFFFAOYSA-N 1 2 450.525 -1.074 20 0 JAADLO Cn1c2ncn(CC(=O)NCCC(=O)N3CCN(c4cccc[nH+]4)CC3)c2c(=O)n(C)c1=O ZINC000498741294 1067084124 /nfs/dbraw/zinc/08/41/24/1067084124.db2.gz YCAZSERJNARRLI-UHFFFAOYSA-N 1 2 454.491 -1.316 20 0 JAADLO Cn1cnc2c1c(=O)n(CC(=O)NCCC(=O)N1CCN(c3cccc[nH+]3)CC1)c(=O)n2C ZINC000498747795 1067084194 /nfs/dbraw/zinc/08/41/94/1067084194.db2.gz VNQKTAQQLSYJOJ-UHFFFAOYSA-N 1 2 454.491 -1.316 20 0 JAADLO CCOC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000499078259 1067087436 /nfs/dbraw/zinc/08/74/36/1067087436.db2.gz WLNLHNUKRPTSDX-HNNXBMFYSA-N 1 2 453.587 -1.632 20 0 JAADLO CCOC(=O)[C@H]1CCCN1S(=O)(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000499078263 1067087709 /nfs/dbraw/zinc/08/77/09/1067087709.db2.gz WLNLHNUKRPTSDX-OAHLLOKOSA-N 1 2 453.587 -1.632 20 0 JAADLO CNS(=O)(=O)c1cccc(CNC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000502456485 1067032497 /nfs/dbraw/zinc/03/24/97/1067032497.db2.gz UGWCEFNWGYAOTO-UHFFFAOYSA-N 1 2 474.609 -1.086 20 0 JAADLO O=C(Cn1cnnn1)N1CCN(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000503205604 1067034862 /nfs/dbraw/zinc/03/48/62/1067034862.db2.gz MRLKTTHVFAMBGM-UHFFFAOYSA-N 1 2 492.566 -1.926 20 0 JAADLO O=C(NCCS(=O)(=O)NC1CC1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000503222078 1067034470 /nfs/dbraw/zinc/03/44/70/1067034470.db2.gz XDTLZQDTPCEHEU-UHFFFAOYSA-N 1 2 460.582 -1.086 20 0 JAADLO O=C(NC1CC1)C(=O)N1CCN(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000503236993 1067034706 /nfs/dbraw/zinc/03/47/06/1067034706.db2.gz FGCWARJRJVSUMT-UHFFFAOYSA-N 1 2 493.590 -1.334 20 0 JAADLO CS(=O)(=O)N1CCN(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000503240835 1067034813 /nfs/dbraw/zinc/03/48/13/1067034813.db2.gz KZSSRSDPTMBJAO-UHFFFAOYSA-N 1 2 460.582 -1.180 20 0 JAADLO CCNC(=O)CN1CCN(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000503240895 1067034651 /nfs/dbraw/zinc/03/46/51/1067034651.db2.gz LWQMBQVYUCPVCG-UHFFFAOYSA-N 1 2 467.596 -1.003 20 0 JAADLO CC(C)NC(=O)C(=O)N1CCN(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000503245426 1067034522 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CCNC(=O)COc1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000516445906 1067044696 /nfs/dbraw/zinc/04/46/96/1067044696.db2.gz NZCPJHSINKYQQO-UHFFFAOYSA-N 1 2 496.590 -1.224 20 0 JAADLO Cc1cc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)ccc1-n1cnnn1 ZINC000517279083 1067046680 /nfs/dbraw/zinc/04/66/80/1067046680.db2.gz FAOILCDHTDHLQZ-UHFFFAOYSA-N 1 2 477.551 -1.454 20 0 JAADLO COc1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1OCC(N)=O ZINC000517279334 1067046841 /nfs/dbraw/zinc/04/68/41/1067046841.db2.gz KVABDUSFSGMMLR-UHFFFAOYSA-N 1 2 498.562 -1.866 20 0 JAADLO COC(=O)[C@H]1CN(C(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c2ccccc2O1 ZINC000517279706 1067046522 /nfs/dbraw/zinc/04/65/22/1067046522.db2.gz APDOUVLQKGATNL-GOSISDBHSA-N 1 2 495.558 -1.410 20 0 JAADLO COC(=O)[C@@H]1CN(C(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c2ccccc2O1 ZINC000517279711 1067046708 /nfs/dbraw/zinc/04/67/08/1067046708.db2.gz APDOUVLQKGATNL-SFHVURJKSA-N 1 2 495.558 -1.410 20 0 JAADLO CNC(=O)CCOc1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000517948510 1067047701 /nfs/dbraw/zinc/04/77/01/1067047701.db2.gz YDJJGDPZWSJRSU-UHFFFAOYSA-N 1 2 496.590 -1.224 20 0 JAADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CC1 ZINC000518106979 1067047585 /nfs/dbraw/zinc/04/75/85/1067047585.db2.gz ZGOSZBYUNQENSV-UHFFFAOYSA-N 1 2 464.490 -1.018 20 0 JAADLO CCNC(=O)COc1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000518141637 1067047932 /nfs/dbraw/zinc/04/79/32/1067047932.db2.gz NGGHDMOAIHVIBN-UHFFFAOYSA-N 1 2 496.590 -1.224 20 0 JAADLO COC(=O)COc1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000518142303 1067048055 /nfs/dbraw/zinc/04/80/55/1067048055.db2.gz HGLSODFPMWNXSE-UHFFFAOYSA-N 1 2 483.547 -1.187 20 0 JAADLO CN1CC[NH+](Cc2cccc(NC(=O)C(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)c2)CC1 ZINC000518580748 1067048991 /nfs/dbraw/zinc/04/89/91/1067048991.db2.gz ZJWJPQUPLCANJT-UHFFFAOYSA-N 1 2 486.573 -1.098 20 0 JAADLO COC(=O)COc1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000519049100 1067053136 /nfs/dbraw/zinc/05/31/36/1067053136.db2.gz VQWHZONXOXKGMX-UHFFFAOYSA-N 1 2 483.547 -1.187 20 0 JAADLO C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)C[C@H](C)O1 ZINC000519102257 1067048928 /nfs/dbraw/zinc/04/89/28/1067048928.db2.gz LBUFNSHBXNQNBR-CEXWTWQISA-N 1 2 487.623 -1.335 20 0 JAADLO C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)C[C@@H](C)O1 ZINC000519102258 1067049063 /nfs/dbraw/zinc/04/90/63/1067049063.db2.gz LBUFNSHBXNQNBR-GUDVDZBRSA-N 1 2 487.623 -1.335 20 0 JAADLO C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)C[C@H](C)O1 ZINC000519102259 1067048787 /nfs/dbraw/zinc/04/87/87/1067048787.db2.gz LBUFNSHBXNQNBR-OTWHNJEPSA-N 1 2 487.623 -1.335 20 0 JAADLO C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)C[C@@H](C)O1 ZINC000519102260 1067049026 /nfs/dbraw/zinc/04/90/26/1067049026.db2.gz LBUFNSHBXNQNBR-QRVBRYPASA-N 1 2 487.623 -1.335 20 0 JAADLO CC(=O)N1CCN(C(=O)CCNC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000519354857 1067049253 /nfs/dbraw/zinc/04/92/53/1067049253.db2.gz CVECEZPGLWRDEC-UHFFFAOYSA-N 1 2 495.606 -1.087 20 0 JAADLO CN(C)C(=O)Cn1cc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000520074081 1067050148 /nfs/dbraw/zinc/05/01/48/1067050148.db2.gz QXVNCZXYRIWTMC-UHFFFAOYSA-N 1 2 450.525 -1.357 20 0 JAADLO O=C([C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000520164150 1067050623 /nfs/dbraw/zinc/05/06/23/1067050623.db2.gz IBFFMMHKPHVUKG-KRWDZBQOSA-N 1 2 459.569 -2.112 20 0 JAADLO O=C([C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000520164151 1067050888 /nfs/dbraw/zinc/05/08/88/1067050888.db2.gz IBFFMMHKPHVUKG-QGZVFWFLSA-N 1 2 459.569 -2.112 20 0 JAADLO CC[C@@H](Nc1nnnn1-c1ccccc1)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000520491843 1067050592 /nfs/dbraw/zinc/05/05/92/1067050592.db2.gz XHJQSWANEAPZSG-GOSISDBHSA-N 1 2 477.595 -1.089 20 0 JAADLO CC[C@H](Nc1nnnn1-c1ccccc1)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000520491844 1067050706 /nfs/dbraw/zinc/05/07/06/1067050706.db2.gz XHJQSWANEAPZSG-SFHVURJKSA-N 1 2 477.595 -1.089 20 0 JAADLO Cn1c2[nH]c(CCC(=O)NCCS(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)nc2c(=O)[nH]c1=O ZINC000521786937 1067052969 /nfs/dbraw/zinc/05/29/69/1067052969.db2.gz ZTWJMMCEVFWZLA-UHFFFAOYSA-N 1 2 490.546 -1.042 20 0 JAADLO Cc1nc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cn1C ZINC000522241085 1067052899 /nfs/dbraw/zinc/05/28/99/1067052899.db2.gz VTDUHYUCYIMBCR-UHFFFAOYSA-N 1 2 477.613 -1.967 20 0 JAADLO C[C@@H](C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)N1C(=O)NC2(CCCC2)C1=O ZINC000522601486 1067053441 /nfs/dbraw/zinc/05/34/41/1067053441.db2.gz NXJZHAYXXQIXGO-HNNXBMFYSA-N 1 2 456.569 -1.124 20 0 JAADLO C[C@H](C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)N1C(=O)NC2(CCCC2)C1=O ZINC000522601493 1067053643 /nfs/dbraw/zinc/05/36/43/1067053643.db2.gz NXJZHAYXXQIXGO-OAHLLOKOSA-N 1 2 456.569 -1.124 20 0 JAADLO NS(=O)(=O)c1cnn(CCC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000523175273 1067054551 /nfs/dbraw/zinc/05/45/51/1067054551.db2.gz NPWTXKACSAWGAF-UHFFFAOYSA-N 1 2 471.565 -1.416 20 0 JAADLO COCCOc1ncccc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000524426284 1067056066 /nfs/dbraw/zinc/05/60/66/1067056066.db2.gz YCMPBFGLLLYQKI-UHFFFAOYSA-N 1 2 470.552 -1.318 20 0 JAADLO NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)o1 ZINC000524706871 1067055870 /nfs/dbraw/zinc/05/58/70/1067055870.db2.gz NZPRQZZZNUDVOH-HNNXBMFYSA-N 1 2 483.547 -1.608 20 0 JAADLO NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)o1 ZINC000524706872 1067055999 /nfs/dbraw/zinc/05/59/99/1067055999.db2.gz NZPRQZZZNUDVOH-OAHLLOKOSA-N 1 2 483.547 -1.608 20 0 JAADLO O=C(CN1C(=O)CCC1=O)N1CCN(C(=O)NCC[NH+]2CCN(c3ncccn3)CC2)CC1 ZINC000534525062 1067070554 /nfs/dbraw/zinc/07/05/54/1067070554.db2.gz RNAIGAGJJDQOQG-UHFFFAOYSA-N 1 2 458.523 -1.399 20 0 JAADLO NS(=O)(=O)c1ccc(CCNC(=O)CC[NH+]2CCN(C(=O)C(=O)NC3CC3)CC2)cc1 ZINC000550085158 1067049351 /nfs/dbraw/zinc/04/93/51/1067049351.db2.gz GAEQLKVWTGBJBV-UHFFFAOYSA-N 1 2 451.549 -1.194 20 0 JAADLO O=C(CCNC(=O)N1CCN(C(=O)Cn2cnnn2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000550778314 1067058231 /nfs/dbraw/zinc/05/82/31/1067058231.db2.gz NALGDHBFCUGMDN-UHFFFAOYSA-N 1 2 456.511 -1.339 20 0 JAADLO CN1CCN(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)CC1 ZINC000554007406 1067059347 /nfs/dbraw/zinc/05/93/47/1067059347.db2.gz YHSBYQWXNWPBAZ-GOSISDBHSA-N 1 2 472.612 -2.197 20 0 JAADLO CN1CCN(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)CC1 ZINC000554007410 1067059754 /nfs/dbraw/zinc/05/97/54/1067059754.db2.gz YHSBYQWXNWPBAZ-SFHVURJKSA-N 1 2 472.612 -2.197 20 0 JAADLO CCS(=O)(=O)N1CCC(NC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)CC1 ZINC000555668596 1067059883 /nfs/dbraw/zinc/05/98/83/1067059883.db2.gz WVOACCDTGNMRJK-UHFFFAOYSA-N 1 2 466.630 -1.380 20 0 JAADLO CC(=O)N1CCN(C(=O)CCNC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)CC1 ZINC000557473358 1067250297 /nfs/dbraw/zinc/25/02/97/1067250297.db2.gz WFSVBKQBCGPVQX-UHFFFAOYSA-N 1 2 473.600 -2.113 20 0 JAADLO NS(=O)(=O)c1ccc(CCNC(=O)CC[NH+]2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1 ZINC000561198931 1067250758 /nfs/dbraw/zinc/25/07/58/1067250758.db2.gz BILMVCBXVRRGLG-UHFFFAOYSA-N 1 2 481.575 -1.614 20 0 JAADLO NC(=O)CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CC[NH+](CCO)CC1 ZINC000561555461 1067250689 /nfs/dbraw/zinc/25/06/89/1067250689.db2.gz GPVREUFNQDPMLM-HNNXBMFYSA-N 1 2 456.521 -1.493 20 0 JAADLO NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CC[NH+](CCO)CC1 ZINC000561555465 1067250926 /nfs/dbraw/zinc/25/09/26/1067250926.db2.gz GPVREUFNQDPMLM-OAHLLOKOSA-N 1 2 456.521 -1.493 20 0 JAADLO O=C(CCNC(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)N1CCN(c2ncccn2)CC1 ZINC000588220084 1067063097 /nfs/dbraw/zinc/06/30/97/1067063097.db2.gz CFOCRUSAMWCANV-GOSISDBHSA-N 1 2 459.551 -1.188 20 0 JAADLO O=C(CCNC(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)N1CCN(c2ncccn2)CC1 ZINC000588220085 1067062879 /nfs/dbraw/zinc/06/28/79/1067062879.db2.gz CFOCRUSAMWCANV-SFHVURJKSA-N 1 2 459.551 -1.188 20 0 JAADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)CC1 ZINC000589250815 1067063579 /nfs/dbraw/zinc/06/35/79/1067063579.db2.gz REOQBPBEYQGOEO-UHFFFAOYSA-N 1 2 451.557 -1.228 20 0 JAADLO Cc1nnnn1-c1cc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)ccc1F ZINC000590185064 1067064488 /nfs/dbraw/zinc/06/44/88/1067064488.db2.gz CWMCQCKHKSAPQG-UHFFFAOYSA-N 1 2 495.541 -1.315 20 0 JAADLO CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000590663942 1067028059 /nfs/dbraw/zinc/02/80/59/1067028059.db2.gz FSJQOKJDFZOLJY-KRWDZBQOSA-N 1 2 466.564 -1.223 20 0 JAADLO CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000590663943 1067064428 /nfs/dbraw/zinc/06/44/28/1067064428.db2.gz FSJQOKJDFZOLJY-QGZVFWFLSA-N 1 2 466.564 -1.223 20 0 JAADLO 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