smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]c1ccc(C2=[NH+]CCN2)cc1)c1cccc(S(=O)(=O)[N-]c2ccc(C3=[NH+]CCN3)cc2)c1 ZINC000001668430 551688561 /nfs/dbraw/zinc/68/85/61/551688561.db2.gz CXMYWTBLKRBTJB-UHFFFAOYSA-N 0 3 524.628 1.988 40 0 KDABHN CN[C@@H](C)C(=O)N1CC[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C(=O)N[C@@H](C(=O)OC)C(C)C ZINC000004151705 552443411 /nfs/dbraw/zinc/44/34/11/552443411.db2.gz XFRWLCUWEXHHIV-OYSPMZIOSA-N 0 3 550.600 1.265 40 0 biogenic,in-vitro KDABHN COCCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNCCCOC)cc2)cc1 ZINC000004783074 552481845 /nfs/dbraw/zinc/48/18/45/552481845.db2.gz CCXKBADYGZKUKD-UHFFFAOYSA-N 0 3 506.625 1.649 40 0 KDABHN CC[C@@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000006631990 552971893 /nfs/dbraw/zinc/97/18/93/552971893.db2.gz BBLHYOJGXPTSMN-PHYRLJMMSA-N 0 3 568.671 1.862 40 0 KDABHN CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000006632007 552971909 /nfs/dbraw/zinc/97/19/09/552971909.db2.gz BBLHYOJGXPTSMN-MBPYSEENSA-N 0 3 568.671 1.862 40 0 KDABHN CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000006821399 552973001 /nfs/dbraw/zinc/97/30/01/552973001.db2.gz BBLHYOJGXPTSMN-GGHZGINBSA-N 0 3 568.671 1.862 40 0 KDABHN CC[C@H](C)[C@@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000006821418 552973072 /nfs/dbraw/zinc/97/30/72/552973072.db2.gz BBLHYOJGXPTSMN-VETGKBFTSA-N 0 3 568.671 1.862 40 0 KDABHN C[C@H](OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2[C@@H](NC(=O)Cc3csc(N)n3)C(=O)N12 ZINC000011616282 553339517 /nfs/dbraw/zinc/33/95/17/553339517.db2.gz VVFDMWZLBPUKTD-RWAHWCJQSA-N 0 3 695.850 1.637 40 0 KDABHN C[C@H](OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2[C@@H](NC(=O)Cc3csc(N)n3)C(=O)N12 ZINC000011616284 553339567 /nfs/dbraw/zinc/33/95/67/553339567.db2.gz VVFDMWZLBPUKTD-RSDPBLMXSA-N 0 3 695.850 1.637 40 0 KDABHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 ZINC000013513700 553468083 /nfs/dbraw/zinc/46/80/83/553468083.db2.gz OBVFYQDPLCCEJQ-OAQYLSRUSA-N 0 3 509.636 1.844 40 0 KDABHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 ZINC000013513703 553468099 /nfs/dbraw/zinc/46/80/99/553468099.db2.gz OBVFYQDPLCCEJQ-NRFANRHFSA-N 0 3 509.636 1.844 40 0 KDABHN C(CCN1CN(CCCCN2CCOCC2)CN(CCCCN2CCOCC2)C1)CN1CCOCC1 ZINC000019322730 553613089 /nfs/dbraw/zinc/61/30/89/553613089.db2.gz SDJNIDLZEQBUOJ-UHFFFAOYSA-N 0 3 510.768 1.116 40 0 KDABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817800 553618818 /nfs/dbraw/zinc/61/88/18/553618818.db2.gz REPQWFAWIFYBPR-DNQXCXABSA-N 0 3 524.574 1.957 40 0 KDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817801 553618803 /nfs/dbraw/zinc/61/88/03/553618803.db2.gz REPQWFAWIFYBPR-BJKOFHAPSA-N 0 3 524.574 1.957 40 0 KDABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000019817802 193887038 /nfs/dbraw/zinc/88/70/38/193887038.db2.gz REPQWFAWIFYBPR-RPWUZVMVSA-N 0 3 524.574 1.957 40 0 KDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000019817804 553618861 /nfs/dbraw/zinc/61/88/61/553618861.db2.gz REPQWFAWIFYBPR-ZEQRLZLVSA-N 0 3 524.574 1.957 40 0 KDABHN CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1 ZINC000020495543 553667641 /nfs/dbraw/zinc/66/76/41/553667641.db2.gz ATXCGLZPOYICHB-UHFFFAOYSA-N 0 3 501.491 1.745 40 0 KDABHN CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CC1 ZINC000022521652 553744247 /nfs/dbraw/zinc/74/42/47/553744247.db2.gz GKLKBPNBGYKLQB-UHFFFAOYSA-N 0 3 501.491 1.745 40 0 KDABHN COc1ccc(OC)c(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000022829531 553754390 /nfs/dbraw/zinc/75/43/90/553754390.db2.gz RDYASOILULHPBU-UHFFFAOYSA-N 0 3 504.653 1.961 40 0 KDABHN COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000022829535 553754503 /nfs/dbraw/zinc/75/45/03/553754503.db2.gz VBBVYNJLYWBXRF-UHFFFAOYSA-N 0 3 504.653 1.961 40 0 KDABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(F)cc2)cc1OC ZINC000022829725 553754353 /nfs/dbraw/zinc/75/43/53/553754353.db2.gz RYOBTJBRJDUEGE-UHFFFAOYSA-N 0 3 508.616 1.792 40 0 KDABHN COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000022933434 553767758 /nfs/dbraw/zinc/76/77/58/553767758.db2.gz ILXDGILHYFITLD-UHFFFAOYSA-N 0 3 504.653 1.961 40 0 KDABHN CN1CCN(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000022933852 553767690 /nfs/dbraw/zinc/76/76/90/553767690.db2.gz KGQJFKIYYUCMBW-UHFFFAOYSA-N 0 3 506.600 1.546 40 0 KDABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)cc2)cc1OC ZINC000022934790 553767722 /nfs/dbraw/zinc/76/77/22/553767722.db2.gz MIEHOALDUWGBTL-UHFFFAOYSA-N 0 3 504.653 1.961 40 0 KDABHN CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131390 553642806 /nfs/dbraw/zinc/64/28/06/553642806.db2.gz AHRNWGXNCFKOII-URLNXVRLSA-N 0 3 599.688 1.400 40 0 in-vitro KDABHN CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131391 553642842 /nfs/dbraw/zinc/64/28/42/553642842.db2.gz AHRNWGXNCFKOII-QABMWQEJSA-N 0 3 599.688 1.400 40 0 in-vitro KDABHN CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131392 553642828 /nfs/dbraw/zinc/64/28/28/553642828.db2.gz AHRNWGXNCFKOII-HCXKXQSCSA-N 0 3 599.688 1.400 40 0 in-vitro KDABHN CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131393 553642777 /nfs/dbraw/zinc/64/27/77/553642777.db2.gz AHRNWGXNCFKOII-ZRWQJYFDSA-N 0 3 599.688 1.400 40 0 in-vitro KDABHN CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O ZINC000085432018 1066417749 /nfs/dbraw/zinc/41/77/49/1066417749.db2.gz RZPAKFUAFGMUPI-QESOVKLGSA-N 0 3 687.868 1.909 40 0 biogenic,in-man KDABHN CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000100077188 554204891 /nfs/dbraw/zinc/20/48/91/554204891.db2.gz YQRGAHAXSPQKMR-BLECARSGSA-N 0 3 618.820 1.457 40 0 KDABHN COc1ccc(OC)c(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000100082157 554207240 /nfs/dbraw/zinc/20/72/40/554207240.db2.gz ONJKEIYDBSLJPA-UHFFFAOYSA-N 0 3 550.678 1.670 40 0 KDABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099257 554880861 /nfs/dbraw/zinc/88/08/61/554880861.db2.gz QSLDVYOLXVLPKV-RPWUZVMVSA-N 0 3 554.600 1.965 40 0 KDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099261 554880898 /nfs/dbraw/zinc/88/08/98/554880898.db2.gz QSLDVYOLXVLPKV-ZEQRLZLVSA-N 0 3 554.600 1.965 40 0 KDABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099265 554880911 /nfs/dbraw/zinc/88/09/11/554880911.db2.gz QSLDVYOLXVLPKV-DNQXCXABSA-N 0 3 554.600 1.965 40 0 KDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099270 554880960 /nfs/dbraw/zinc/88/09/60/554880960.db2.gz QSLDVYOLXVLPKV-BJKOFHAPSA-N 0 3 554.600 1.965 40 0 KDABHN CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399475 571477733 /nfs/dbraw/zinc/47/77/33/571477733.db2.gz JOURHOHBSOYHNQ-KOMPESINSA-N 0 3 788.947 1.276 40 0 KDABHN CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399475 571477732 /nfs/dbraw/zinc/47/77/32/571477732.db2.gz JOURHOHBSOYHNQ-KOMPESINSA-N 0 3 788.947 1.276 40 0 KDABHN CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399479 571477665 /nfs/dbraw/zinc/47/76/65/571477665.db2.gz JOURHOHBSOYHNQ-BBRRUDOUSA-N 0 3 788.947 1.276 40 0 KDABHN CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399479 571477663 /nfs/dbraw/zinc/47/76/63/571477663.db2.gz JOURHOHBSOYHNQ-BBRRUDOUSA-N 0 3 788.947 1.276 40 0 KDABHN CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399484 571477686 /nfs/dbraw/zinc/47/76/86/571477686.db2.gz JOURHOHBSOYHNQ-XUAMWYSOSA-N 0 3 788.947 1.276 40 0 KDABHN CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399484 571477684 /nfs/dbraw/zinc/47/76/84/571477684.db2.gz JOURHOHBSOYHNQ-XUAMWYSOSA-N 0 3 788.947 1.276 40 0 KDABHN CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399490 571477642 /nfs/dbraw/zinc/47/76/42/571477642.db2.gz JOURHOHBSOYHNQ-DHWKRYHTSA-N 0 3 788.947 1.276 40 0 KDABHN CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399490 571477640 /nfs/dbraw/zinc/47/76/40/571477640.db2.gz JOURHOHBSOYHNQ-DHWKRYHTSA-N 0 3 788.947 1.276 40 0 KDABHN C[C@H](OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12 ZINC000150667932 571528740 /nfs/dbraw/zinc/52/87/40/571528740.db2.gz VVFDMWZLBPUKTD-NQKDMWHGSA-N 0 3 695.850 1.637 40 0 KDABHN CC(Cn1c2c(nc1N1CCN(Cc3ccccc3)CC1)n(C)c(=O)[nH]c2=O)Cn1c2c(nc1N1CCN(Cc3ccccc3)CC1)n(C)c(=O)[nH]c2=O ZINC000157199175 571529404 /nfs/dbraw/zinc/52/94/04/571529404.db2.gz WQRNORSFILUUTE-UHFFFAOYSA-N 0 3 734.866 1.141 40 0 KDABHN O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000225444289 571815552 /nfs/dbraw/zinc/81/55/52/571815552.db2.gz BZONFBIOSFTCRY-NRTHNPGXSA-N 0 3 628.664 1.024 40 0 KDABHN O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225444730 571816140 /nfs/dbraw/zinc/81/61/40/571816140.db2.gz LMKLUMXIOJMFMU-HDWXRUPBSA-N 0 3 606.711 1.027 40 0 KDABHN CC[C@H](C)[C@H](N)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000245333835 572236425 /nfs/dbraw/zinc/23/64/25/572236425.db2.gz BBLHYOJGXPTSMN-BUQBWPEYSA-N 0 3 568.671 1.862 40 0 KDABHN CC[C@H](C)[C@H](N)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000245333836 572236449 /nfs/dbraw/zinc/23/64/49/572236449.db2.gz BBLHYOJGXPTSMN-RIUBDIQTSA-N 0 3 568.671 1.862 40 0 KDABHN CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000245333837 572236368 /nfs/dbraw/zinc/23/63/68/572236368.db2.gz BBLHYOJGXPTSMN-YQJHKJFNSA-N 0 3 568.671 1.862 40 0 KDABHN COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCC(C)CC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253396506 572284065 /nfs/dbraw/zinc/28/40/65/572284065.db2.gz DWRVBENPSVLPJU-HLIDPEAVSA-N 0 3 556.704 1.969 40 0 KDABHN Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4CN(C5CCN(C)CC5)CCN4C3=O)O2)cn1 ZINC000253396931 572284335 /nfs/dbraw/zinc/28/43/35/572284335.db2.gz FGAFNNSDGCMHTR-QMMWJRKVSA-N 0 3 566.703 1.115 40 0 KDABHN COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(CC4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253399945 572284898 /nfs/dbraw/zinc/28/48/98/572284898.db2.gz KDQXOVVRRYDPCG-CFJXPYFLSA-N 0 3 556.704 1.971 40 0 KDABHN COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C5CCN(C)CC5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253403167 572285793 /nfs/dbraw/zinc/28/57/93/572285793.db2.gz PKPYUTHOKVDNCA-JGDRUYDSSA-N 0 3 581.718 1.333 40 0 KDABHN CC1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NS(C)(=O)=O)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 ZINC000253403405 572285720 /nfs/dbraw/zinc/28/57/20/572285720.db2.gz PUDLQEUXGQWKCU-URCIGJTKSA-N 0 3 562.733 1.756 40 0 KDABHN O=S1(=O)NC[C@H](O)CNC[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccc(C(F)(F)F)c3)ccc21 ZINC000253404327 572285835 /nfs/dbraw/zinc/28/58/35/572285835.db2.gz QYHCHOODBADZJF-NXWNEQKCSA-N 0 3 516.538 1.496 40 0 KDABHN CN1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](n5cc(CN6CCOCC6)nn5)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 ZINC000253405146 572286053 /nfs/dbraw/zinc/28/60/53/572286053.db2.gz RWDQNEXCLANUPP-CLWAWUJFSA-N 0 3 636.798 1.019 40 0 KDABHN CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(CC4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253407949 572286761 /nfs/dbraw/zinc/28/67/61/572286761.db2.gz WXRIAKRKPVEFNF-GEMTWJNPSA-N 0 3 562.733 1.757 40 0 KDABHN C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCC[NH3+])c3)CC2)OC[C@@H]1n1cc(Br)c(=O)[n-]c1=O ZINC000257230000 572309133 /nfs/dbraw/zinc/30/91/33/572309133.db2.gz GAHSCJGABQHZCU-CVDCTZTESA-N 0 3 551.438 1.826 40 0 KDABHN C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000257241406 572310365 /nfs/dbraw/zinc/31/03/65/572310365.db2.gz HXYIRABPKHEPIJ-SPEDKVCISA-N 0 3 537.411 1.061 40 0 KDABHN C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCC[NH3+])cc3)CC2)OC[C@@H]1n1cc(Cl)c(=O)[n-]c1=O ZINC000257251763 572311138 /nfs/dbraw/zinc/31/11/38/572311138.db2.gz JSCMQRFERSPDJR-CVDCTZTESA-N 0 3 506.987 1.717 40 0 KDABHN C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCC[NH3+])c3)CC2)OC[C@@H]1n1cc(Cl)c(=O)[n-]c1=O ZINC000257267203 572312761 /nfs/dbraw/zinc/31/27/61/572312761.db2.gz MGJAUPCTQLPHJA-CVDCTZTESA-N 0 3 506.987 1.717 40 0 KDABHN CN(C)CCOc1ccc(C(=O)N2CC[C@@H]3OC[C@H](n4cnc5c4ncnc5N)[C@@](C)(O)C[C@@H]3C2)cc1 ZINC000257286045 572314447 /nfs/dbraw/zinc/31/44/47/572314447.db2.gz PJZDGPHGUIBJTC-NYWXEVPUSA-N 0 3 509.611 1.592 40 0 KDABHN C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCC[NH3+])cc3)CC2)OC[C@@H]1n1cc(Br)c(=O)[n-]c1=O ZINC000257288764 572314735 /nfs/dbraw/zinc/31/47/35/572314735.db2.gz PVNPRRLHYZVQCJ-CVDCTZTESA-N 0 3 551.438 1.826 40 0 KDABHN C[C@]1(O)CC2(CCN(C(=O)c3ccc(C[NH3+])cc3)CC2)OC[C@@H]1n1cc(Br)c(=O)[n-]c1=O ZINC000257292145 572315060 /nfs/dbraw/zinc/31/50/60/572315060.db2.gz QKEULWUTYIJRGQ-UWJYYQICSA-N 0 3 507.385 1.558 40 0 KDABHN C[NH2+]CCOc1cccc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](n2cc(Br)c(=O)[n-]c2=O)CO3)c1 ZINC000257302054 572316022 /nfs/dbraw/zinc/31/60/22/572316022.db2.gz SBEVPDYXNXMXDM-CVDCTZTESA-N 0 3 551.438 1.697 40 0 KDABHN C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCC[NH3+])c3)CC2)OC[C@@H]1n1cc(Br)c(=O)[n-]c1=O ZINC000257334464 572319285 /nfs/dbraw/zinc/31/92/85/572319285.db2.gz YFZUVWYVLAJZGK-AVRDEDQJSA-N 0 3 537.411 1.436 40 0 KDABHN Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4C4CCOCC4)NC3=O)O2)cn1 ZINC000514287418 1066394037 /nfs/dbraw/zinc/39/40/37/1066394037.db2.gz AKNMVXAOJQVVFS-QIJYUAQKSA-N 0 3 553.660 1.246 40 0 KDABHN O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(C1CCOCC1)C2 ZINC000514287427 1066394112 /nfs/dbraw/zinc/39/41/12/1066394112.db2.gz BFKXQXWJDWFVKV-QIXRUXETSA-N 0 3 550.656 1.908 40 0 KDABHN CCOc1cc(CN[C@@H]2C[C@@H](O)CN(C(=O)OC(C)(C)C)C[C@H]2O)ccc1OCCN1CCOCC1 ZINC000585271337 1066217285 /nfs/dbraw/zinc/21/72/85/1066217285.db2.gz FFDWEBKBRTUGPO-YPAWHYETSA-N 0 3 509.644 1.617 40 0 KDABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@](O)(COc2cccc(F)c2)C1 ZINC000585281853 1066218857 /nfs/dbraw/zinc/21/88/57/1066218857.db2.gz CQWSXKLJWILTSJ-HHHXNRCGSA-N 0 3 519.589 1.897 40 0 KDABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585281854 1066219701 /nfs/dbraw/zinc/21/97/01/1066219701.db2.gz CQWSXKLJWILTSJ-MHZLTWQESA-N 0 3 519.589 1.897 40 0 KDABHN C[C@@]1(O)CC2(CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)OC[C@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000585284803 1066220702 /nfs/dbraw/zinc/22/07/02/1066220702.db2.gz HXYIRABPKHEPIJ-NJNPRVFISA-N 0 3 537.411 1.061 40 0 KDABHN Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CN3CCN(C(C)C)CC3)CCO2)ccc1Cl ZINC000585287607 1066220301 /nfs/dbraw/zinc/22/03/01/1066220301.db2.gz ZOCPDHVINDZGBW-MUUNZHRXSA-N 0 3 550.144 1.815 40 0 KDABHN Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CN3CCN(C(C)C)CC3)CCO2)ccc1Cl ZINC000585287612 1066220491 /nfs/dbraw/zinc/22/04/91/1066220491.db2.gz ZOCPDHVINDZGBW-NDEPHWFRSA-N 0 3 550.144 1.815 40 0 KDABHN CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2CN(CC4CCCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534612097 1066423802 /nfs/dbraw/zinc/42/38/02/1066423802.db2.gz GZNKHSYPYOFKTD-GSLIJJQTSA-N 0 3 534.723 1.619 40 0 KDABHN CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2CN(CCC(C)(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613490 1066424370 /nfs/dbraw/zinc/42/43/70/1066424370.db2.gz VFQNJEKMKKJJBT-ARNLJNQMSA-N 0 3 536.739 1.865 40 0 KDABHN COc1ccc(CN2CCC3(CC2)CCOc2cc(N4CCOCC4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548888777 1066426500 /nfs/dbraw/zinc/42/65/00/1066426500.db2.gz AAIYVAPMFASEHZ-RSXGOPAZSA-N 0 3 600.738 1.589 40 0 KDABHN O=C1NC2(CCN(Cc3cccs3)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548888782 1066426643 /nfs/dbraw/zinc/42/66/43/1066426643.db2.gz AILHWZZHTSKUNO-GGAORHGYSA-N 0 3 576.741 1.642 40 0 KDABHN COc1ccc(CN2CCC3(CC2)CCOc2cc(-c4ncnn4C)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548888869 1066427209 /nfs/dbraw/zinc/42/72/09/1066427209.db2.gz BDYOOLOYFBYNQJ-VWNXMTODSA-N 0 3 596.710 1.548 40 0 KDABHN COc1ccc(CN2CCC3(CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548888901 1066427309 /nfs/dbraw/zinc/42/73/09/1066427309.db2.gz BKSUBIXVPPSVFR-IRLDBZIGSA-N 0 3 515.632 1.753 40 0 KDABHN COc1ccccc1CN1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889029 1066427328 /nfs/dbraw/zinc/42/73/28/1066427328.db2.gz DYZOAEOYJVZCOM-RTWAWAEBSA-N 0 3 515.632 1.753 40 0 KDABHN COc1ccccc1CN1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889846 1066428790 /nfs/dbraw/zinc/42/87/90/1066428790.db2.gz KXUKVFHLDGJYFS-RPBOFIJWSA-N 0 3 600.738 1.589 40 0 KDABHN COc1ccccc1CN1CCC2(CC1)CCOc1cc(-c3ncnn3C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891112 1066430157 /nfs/dbraw/zinc/43/01/57/1066430157.db2.gz WRCLZESSBOBZKG-PKTZIBPZSA-N 0 3 596.710 1.548 40 0 KDABHN