smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)c(S(=O)(=O)NC)c2)cc1 ZINC000216792248 557154603 /nfs/dbraw/zinc/15/46/03/557154603.db2.gz OIOSIKHINCTNLL-UHFFFAOYSA-N 1 2 444.601 2.941 40 70 IFIBLO CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C)c1ccc(OC)cc1 ZINC000216865438 557159388 /nfs/dbraw/zinc/15/93/88/557159388.db2.gz HBRSZRGQZNGXMQ-JOCHJYFZSA-N 1 2 445.585 2.821 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCCc3ccc(Cl)cc3)c2)CC1 ZINC000216867148 557159726 /nfs/dbraw/zinc/15/97/26/557159726.db2.gz IAPKGKCWYBOYEP-UHFFFAOYSA-N 1 2 435.977 2.639 40 70 IFIBLO CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000216870926 557160426 /nfs/dbraw/zinc/16/04/26/557160426.db2.gz WIFWWFHGFSUUKA-UHFFFAOYSA-N 1 2 435.933 2.731 40 70 IFIBLO CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000216878061 557160769 /nfs/dbraw/zinc/16/07/69/557160769.db2.gz SHEKSLMCOTULHX-UHFFFAOYSA-N 1 2 435.933 2.731 40 70 IFIBLO CC(C)Oc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000216885907 557161698 /nfs/dbraw/zinc/16/16/98/557161698.db2.gz SSUYUNURKOPJBG-UHFFFAOYSA-N 1 2 431.558 2.803 40 70 IFIBLO COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216784634 557153594 /nfs/dbraw/zinc/15/35/94/557153594.db2.gz KOXTZFWFBHNMOM-UHFFFAOYSA-N 1 2 437.949 2.845 40 70 IFIBLO CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(OC)cc1 ZINC000216859614 557158219 /nfs/dbraw/zinc/15/82/19/557158219.db2.gz AVIRQGJYXWYRMP-OAQYLSRUSA-N 1 2 445.585 2.821 40 70 IFIBLO CC[C@@H](CNC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)Cc1ccccc1 ZINC000216859990 557158509 /nfs/dbraw/zinc/15/85/09/557158509.db2.gz ZJEMBHOCKFTZNU-HXUWFJFHSA-N 1 2 443.613 2.930 40 70 IFIBLO Cc1ccc(CCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1 ZINC000216864440 557158900 /nfs/dbraw/zinc/15/89/00/557158900.db2.gz XCBRTCKNLSVWGY-UHFFFAOYSA-N 1 2 429.586 2.602 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCc1ccc(OC(C)C)cc1 ZINC000216865040 557159337 /nfs/dbraw/zinc/15/93/37/557159337.db2.gz PFHFVYDOANSAJJ-UHFFFAOYSA-N 1 2 445.585 2.648 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCCc3ccccc3Cl)c2)CC1 ZINC000216867110 557159654 /nfs/dbraw/zinc/15/96/54/557159654.db2.gz AZWSWOOZMGHNQC-UHFFFAOYSA-N 1 2 435.977 2.639 40 70 IFIBLO CC[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)Cc1ccccc1 ZINC000216868288 557159677 /nfs/dbraw/zinc/15/96/77/557159677.db2.gz YDZKQQIFHBXRQB-LJQANCHMSA-N 1 2 429.586 2.621 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)CC1 ZINC000216884571 557161564 /nfs/dbraw/zinc/16/15/64/557161564.db2.gz JGEWZUAYZZGTLS-UHFFFAOYSA-N 1 2 425.913 2.809 40 70 IFIBLO CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N1CC[NH+](C)CC1 ZINC000216793776 557154925 /nfs/dbraw/zinc/15/49/25/557154925.db2.gz KVYJOSUWKLJTSD-UHFFFAOYSA-N 1 2 436.965 2.642 40 70 IFIBLO C[NH+]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216795697 557155588 /nfs/dbraw/zinc/15/55/88/557155588.db2.gz BDPSYEMLJGCQPN-UHFFFAOYSA-N 1 2 438.347 2.638 40 70 IFIBLO Cc1ccc(C(=O)NCc2ccc(OC(C)C)cc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216859149 557158098 /nfs/dbraw/zinc/15/80/98/557158098.db2.gz VGRIPAZOTNPVOM-UHFFFAOYSA-N 1 2 445.585 2.648 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000216863652 557158775 /nfs/dbraw/zinc/15/87/75/557158775.db2.gz CXOCOEABIUIOGJ-UHFFFAOYSA-N 1 2 431.602 2.630 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)CC1 ZINC000216871198 557160577 /nfs/dbraw/zinc/16/05/77/557160577.db2.gz FAJMPEFMJYNLER-UHFFFAOYSA-N 1 2 429.876 2.807 40 70 IFIBLO CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000216879795 557161269 /nfs/dbraw/zinc/16/12/69/557161269.db2.gz DGVIKZLLJQPAEP-UHFFFAOYSA-N 1 2 437.949 2.927 40 70 IFIBLO CC(C)Oc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000216885963 557161517 /nfs/dbraw/zinc/16/15/17/557161517.db2.gz SHXICNCMZFPFLT-UHFFFAOYSA-N 1 2 431.558 2.803 40 70 IFIBLO CC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc(C)cc1 ZINC000216888815 557161996 /nfs/dbraw/zinc/16/19/96/557161996.db2.gz KLWNBDRNZAZBFL-JOCHJYFZSA-N 1 2 429.586 2.953 40 70 IFIBLO CCOc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216859313 557158194 /nfs/dbraw/zinc/15/81/94/557158194.db2.gz WGSDSXVDDNCRQJ-GOSISDBHSA-N 1 2 445.585 2.821 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2Cl)CC1 ZINC000216870856 557160464 /nfs/dbraw/zinc/16/04/64/557160464.db2.gz UPKJVNSLJLWHIA-UHFFFAOYSA-N 1 2 442.368 2.860 40 70 IFIBLO CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000216872070 557160514 /nfs/dbraw/zinc/16/05/14/557160514.db2.gz MFVJYJWZILMEAF-UHFFFAOYSA-N 1 2 437.949 2.927 40 70 IFIBLO C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(F)cc1 ZINC000216872668 557160567 /nfs/dbraw/zinc/16/05/67/557160567.db2.gz JHKLVAMQPWPDAB-CQSZACIVSA-N 1 2 439.940 2.906 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccccc3Cl)c2)CC1 ZINC000216877924 557160879 /nfs/dbraw/zinc/16/08/79/557160879.db2.gz NURRXLSLBKUPBO-UHFFFAOYSA-N 1 2 442.368 2.860 40 70 IFIBLO COc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1Cl ZINC000216884118 557161581 /nfs/dbraw/zinc/16/15/81/557161581.db2.gz AZTKUVNUDZDPTO-UHFFFAOYSA-N 1 2 437.949 2.678 40 70 IFIBLO Cc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1C ZINC000216889918 557162426 /nfs/dbraw/zinc/16/24/26/557162426.db2.gz DNRDENZEZKRGPI-LJQANCHMSA-N 1 2 429.586 2.872 40 70 IFIBLO Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216857548 557157690 /nfs/dbraw/zinc/15/76/90/557157690.db2.gz ARPFOWWCCDZKIL-UHFFFAOYSA-N 1 2 431.602 2.630 40 70 IFIBLO Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216856290 557157712 /nfs/dbraw/zinc/15/77/12/557157712.db2.gz HWTZWAXUQVXQSF-UHFFFAOYSA-N 1 2 425.913 2.976 40 70 IFIBLO CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(OC)cc1 ZINC000216859644 557158100 /nfs/dbraw/zinc/15/81/00/557158100.db2.gz AVIRQGJYXWYRMP-NRFANRHFSA-N 1 2 445.585 2.821 40 70 IFIBLO COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1Cl ZINC000216862272 557158475 /nfs/dbraw/zinc/15/84/75/557158475.db2.gz ABIOOFYOUOIFBA-UHFFFAOYSA-N 1 2 437.949 2.845 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1cccc(OC(C)C)c1 ZINC000216863535 557158834 /nfs/dbraw/zinc/15/88/34/557158834.db2.gz BARKMYLAVVKEFU-UHFFFAOYSA-N 1 2 431.558 2.971 40 70 IFIBLO CCOc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216867908 557159616 /nfs/dbraw/zinc/15/96/16/557159616.db2.gz VTLYWTMGGVSZQU-QGZVFWFLSA-N 1 2 431.558 2.512 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCCSCc3ccccc3)c2)CC1 ZINC000216868177 557159767 /nfs/dbraw/zinc/15/97/67/557159767.db2.gz OCGLQJZMDWXABE-UHFFFAOYSA-N 1 2 447.626 2.676 40 70 IFIBLO CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216869551 557159995 /nfs/dbraw/zinc/15/99/95/557159995.db2.gz QELIVIFJCJPIMA-UHFFFAOYSA-N 1 2 437.949 2.927 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)CC1 ZINC000216870394 557160060 /nfs/dbraw/zinc/16/00/60/557160060.db2.gz XPYUCWKVCZTTLD-UHFFFAOYSA-N 1 2 434.027 2.538 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCCc3ccccc3)c2)CC1 ZINC000216879480 557161247 /nfs/dbraw/zinc/16/12/47/557161247.db2.gz UGBMVZAJIFDEAH-UHFFFAOYSA-N 1 2 435.977 2.639 40 70 IFIBLO Cc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000216880949 557161340 /nfs/dbraw/zinc/16/13/40/557161340.db2.gz QYFKJBJMPMABFK-UHFFFAOYSA-N 1 2 435.977 2.857 40 70 IFIBLO Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000216886904 557161621 /nfs/dbraw/zinc/16/16/21/557161621.db2.gz IUYCQGQPFZJMEU-IBGZPJMESA-N 1 2 429.586 2.872 40 70 IFIBLO Cc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000216888649 557161963 /nfs/dbraw/zinc/16/19/63/557161963.db2.gz SRIJNRFHVAOBJB-IBGZPJMESA-N 1 2 429.586 2.872 40 70 IFIBLO CCNS(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1N1CC[NH+](C)CC1 ZINC000216793717 557154979 /nfs/dbraw/zinc/15/49/79/557154979.db2.gz WBZBRRJFBRPASV-UHFFFAOYSA-N 1 2 436.965 2.642 40 70 IFIBLO CC[C@H](CNC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)Cc1ccccc1 ZINC000216860011 557158559 /nfs/dbraw/zinc/15/85/59/557158559.db2.gz ZJEMBHOCKFTZNU-FQEVSTJZSA-N 1 2 443.613 2.930 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCSC(C)(C)C)c2)CC1 ZINC000216877201 557160799 /nfs/dbraw/zinc/16/07/99/557160799.db2.gz IYURETIEOOCLCM-UHFFFAOYSA-N 1 2 434.027 2.538 40 70 IFIBLO COc1ccc(-c2noc(CNC(=O)c3ccc(C[NH+]4CCOCC4)cc3)n2)c(OC)c1 ZINC000218076764 557176505 /nfs/dbraw/zinc/17/65/05/557176505.db2.gz ZROQGXSHLLCMGH-UHFFFAOYSA-N 1 2 438.484 2.516 40 70 IFIBLO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(C)c(Cl)c1 ZINC000216787648 557153951 /nfs/dbraw/zinc/15/39/51/557153951.db2.gz QKHKFUMPVWSJIW-UHFFFAOYSA-N 1 2 437.949 2.845 40 70 IFIBLO CNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(C)C)cc2)ccc1N1CC[NH+](C)CC1 ZINC000216790386 557154415 /nfs/dbraw/zinc/15/44/15/557154415.db2.gz XWLIXTOMGQRPBK-UHFFFAOYSA-N 1 2 430.574 2.722 40 70 IFIBLO CCNS(=O)(=O)c1cc(C(=O)Nc2cc(C)cc(C)c2)ccc1N1CC[NH+](C)CC1 ZINC000216793440 557155009 /nfs/dbraw/zinc/15/50/09/557155009.db2.gz HAWCUGDEICJAEL-UHFFFAOYSA-N 1 2 430.574 2.606 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCSCc1ccccc1 ZINC000216861630 557158446 /nfs/dbraw/zinc/15/84/46/557158446.db2.gz FNNDYAZMHBUUEW-UHFFFAOYSA-N 1 2 447.626 2.594 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)CC1 ZINC000216870455 557159971 /nfs/dbraw/zinc/15/99/71/557159971.db2.gz FGCPRABDDSAWIK-UHFFFAOYSA-N 1 2 425.982 2.896 40 70 IFIBLO COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000216876545 557160805 /nfs/dbraw/zinc/16/08/05/557160805.db2.gz JBPMYIQGAJVYNC-UHFFFAOYSA-N 1 2 437.949 2.845 40 70 IFIBLO C[C@H](CCc1ccccc1)NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000216886292 557161573 /nfs/dbraw/zinc/16/15/73/557161573.db2.gz GPMBXYGRNOOQCF-LJQANCHMSA-N 1 2 429.586 2.515 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCSc3ccccc3)cc2)CC1 ZINC000216889444 557161924 /nfs/dbraw/zinc/16/19/24/557161924.db2.gz SQQHTXJHTBYZKV-UHFFFAOYSA-N 1 2 447.626 2.676 40 70 IFIBLO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(F)c(Cl)c1 ZINC000216787853 557154238 /nfs/dbraw/zinc/15/42/38/557154238.db2.gz JMJWIZDELIDYPW-UHFFFAOYSA-N 1 2 441.912 2.676 40 70 IFIBLO CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(C)c2)ccc1N1CC[NH+](C)CC1 ZINC000216793387 557154937 /nfs/dbraw/zinc/15/49/37/557154937.db2.gz ISAKEVLVOJGSSL-UHFFFAOYSA-N 1 2 430.574 2.606 40 70 IFIBLO CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1 ZINC000216796550 557155555 /nfs/dbraw/zinc/15/55/55/557155555.db2.gz RZPKEUMIPFYPEN-UHFFFAOYSA-N 1 2 437.949 2.927 40 70 IFIBLO Cc1ccc(C(=O)NCCSCc2ccccc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216855111 557157643 /nfs/dbraw/zinc/15/76/43/557157643.db2.gz OBXAGUDNSWQLPH-UHFFFAOYSA-N 1 2 447.626 2.594 40 70 IFIBLO Cc1ccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216858406 557158172 /nfs/dbraw/zinc/15/81/72/557158172.db2.gz KXPXXCQAJOPABD-UHFFFAOYSA-N 1 2 429.586 2.602 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCSC1CCCCC1 ZINC000216862443 557158621 /nfs/dbraw/zinc/15/86/21/557158621.db2.gz DUUJTSJLFDXFOR-UHFFFAOYSA-N 1 2 439.647 2.727 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCCSc1ccccc1 ZINC000216865764 557159345 /nfs/dbraw/zinc/15/93/45/557159345.db2.gz USIROJAOOBYARE-UHFFFAOYSA-N 1 2 447.626 2.843 40 70 IFIBLO Cc1ccccc1CSCCNC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216866677 557159631 /nfs/dbraw/zinc/15/96/31/557159631.db2.gz AJJYHVGZRZLRAK-UHFFFAOYSA-N 1 2 447.626 2.594 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2Cl)CC1 ZINC000216870567 557160047 /nfs/dbraw/zinc/16/00/47/557160047.db2.gz FTJQMUSBLFNUOH-UHFFFAOYSA-N 1 2 429.876 2.807 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(Cl)cc3)c2)CC1 ZINC000216875840 557160717 /nfs/dbraw/zinc/16/07/17/557160717.db2.gz QBBILMZLBGWIKO-UHFFFAOYSA-N 1 2 442.368 2.860 40 70 IFIBLO CC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc(OC)cc1 ZINC000216888915 557161953 /nfs/dbraw/zinc/16/19/53/557161953.db2.gz KQHDPTZXCWELQM-JOCHJYFZSA-N 1 2 445.585 2.654 40 70 IFIBLO CCOc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000216888396 557162035 /nfs/dbraw/zinc/16/20/35/557162035.db2.gz FHZCRXOOIXONJW-GOSISDBHSA-N 1 2 445.585 2.654 40 70 IFIBLO CNS(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(Cl)c2)ccc1N1CC[NH+](C)CC1 ZINC000216790826 557154409 /nfs/dbraw/zinc/15/44/09/557154409.db2.gz SHVSZNBBSRCMAI-UHFFFAOYSA-N 1 2 436.965 2.561 40 70 IFIBLO COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1Cl ZINC000216856023 557157763 /nfs/dbraw/zinc/15/77/63/557157763.db2.gz LGGWECHPNGOTMG-UHFFFAOYSA-N 1 2 437.949 2.845 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCc1cccc(OC(C)C)c1 ZINC000216864088 557158784 /nfs/dbraw/zinc/15/87/84/557158784.db2.gz HEXCACMARHFJTQ-UHFFFAOYSA-N 1 2 445.585 2.648 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCSC3CCCCC3)cc2)CC1 ZINC000216884513 557161779 /nfs/dbraw/zinc/16/17/79/557161779.db2.gz XZDYDRJSPNSNIL-UHFFFAOYSA-N 1 2 439.647 2.560 40 70 IFIBLO CC[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc(C)cc1 ZINC000216888860 557161973 /nfs/dbraw/zinc/16/19/73/557161973.db2.gz KLWNBDRNZAZBFL-QFIPXVFZSA-N 1 2 429.586 2.953 40 70 IFIBLO CC[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc(OC)cc1 ZINC000216888965 557162118 /nfs/dbraw/zinc/16/21/18/557162118.db2.gz KQHDPTZXCWELQM-QFIPXVFZSA-N 1 2 445.585 2.654 40 70 IFIBLO CNS(=O)(=O)c1cc(C(=O)Nc2cccc3ccccc32)ccc1N1CC[NH+](C)CC1 ZINC000216790452 557154387 /nfs/dbraw/zinc/15/43/87/557154387.db2.gz LBXPSOIATZXSFU-UHFFFAOYSA-N 1 2 438.553 2.752 40 70 IFIBLO CCOc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216859338 557158127 /nfs/dbraw/zinc/15/81/27/557158127.db2.gz WGSDSXVDDNCRQJ-SFHVURJKSA-N 1 2 445.585 2.821 40 70 IFIBLO Cc1ccc(C(=O)NCCCSc2ccccc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216859899 557158434 /nfs/dbraw/zinc/15/84/34/557158434.db2.gz OYSCPAVWHHJCSU-UHFFFAOYSA-N 1 2 447.626 2.843 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N[C@@H](C)CCc1ccccc1 ZINC000216863723 557158842 /nfs/dbraw/zinc/15/88/42/557158842.db2.gz XWFWHWGMOAJFCX-IBGZPJMESA-N 1 2 429.586 2.682 40 70 IFIBLO C[C@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl)c1ccc(F)cc1 ZINC000216880532 557161331 /nfs/dbraw/zinc/16/13/31/557161331.db2.gz PFTGSGZYSUWBIT-AWEZNQCLSA-N 1 2 439.940 2.906 40 70 IFIBLO CC[C@H](CNC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)Cc1ccccc1 ZINC000216889666 557162098 /nfs/dbraw/zinc/16/20/98/557162098.db2.gz AHICGKCGCAJKDB-FQEVSTJZSA-N 1 2 443.613 2.763 40 70 IFIBLO CC[C@@H](CNC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)Cc1ccccc1 ZINC000216889626 557162139 /nfs/dbraw/zinc/16/21/39/557162139.db2.gz AHICGKCGCAJKDB-HXUWFJFHSA-N 1 2 443.613 2.763 40 70 IFIBLO Cc1ccc(C(=O)NCCSC2CCCCC2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216856253 557157635 /nfs/dbraw/zinc/15/76/35/557157635.db2.gz TWPFPDFYCLXHPK-UHFFFAOYSA-N 1 2 439.647 2.727 40 70 IFIBLO Cc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216857401 557157752 /nfs/dbraw/zinc/15/77/52/557157752.db2.gz CMGJZYFUQRSJSV-UHFFFAOYSA-N 1 2 431.558 2.971 40 70 IFIBLO CCOc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1 ZINC000216865190 557159357 /nfs/dbraw/zinc/15/93/57/557159357.db2.gz MTBWIRJXABHOKB-GOSISDBHSA-N 1 2 445.585 2.821 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)c2)CC1 ZINC000216867826 557159622 /nfs/dbraw/zinc/15/96/22/557159622.db2.gz MKABASWKVWEMQA-HXUWFJFHSA-N 1 2 443.569 2.655 40 70 IFIBLO COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216870086 557160131 /nfs/dbraw/zinc/16/01/31/557160131.db2.gz HIHKQPXFUWOIEP-UHFFFAOYSA-N 1 2 437.949 2.845 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2Cl)CC1 ZINC000216871768 557160534 /nfs/dbraw/zinc/16/05/34/557160534.db2.gz CZFXOLZMSJRYKO-UHFFFAOYSA-N 1 2 435.977 2.639 40 70 IFIBLO CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000216875444 557160745 /nfs/dbraw/zinc/16/07/45/557160745.db2.gz MJXRJVKHIDQXKZ-UHFFFAOYSA-N 1 2 437.949 2.927 40 70 IFIBLO CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C)c1ccc(OC)cc1 ZINC000216865468 557159377 /nfs/dbraw/zinc/15/93/77/557159377.db2.gz HBRSZRGQZNGXMQ-QFIPXVFZSA-N 1 2 445.585 2.821 40 70 IFIBLO Cc1cccc(CSCCNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000216866551 557159609 /nfs/dbraw/zinc/15/96/09/557159609.db2.gz XRDAJEGFOXOUQE-UHFFFAOYSA-N 1 2 447.626 2.594 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)c2)CC1 ZINC000216867855 557159691 /nfs/dbraw/zinc/15/96/91/557159691.db2.gz MKABASWKVWEMQA-FQEVSTJZSA-N 1 2 443.569 2.655 40 70 IFIBLO COc1ccc(Cl)cc1NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000216883593 557161535 /nfs/dbraw/zinc/16/15/35/557161535.db2.gz UCKLCYPBGZSUTD-UHFFFAOYSA-N 1 2 437.949 2.678 40 70 IFIBLO CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(CC)cc2)ccc1N1CC[NH+](C)CC1 ZINC000216793494 557155003 /nfs/dbraw/zinc/15/50/03/557155003.db2.gz QQWSHNQIVKARCS-UHFFFAOYSA-N 1 2 430.574 2.551 40 70 IFIBLO Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216857437 557157768 /nfs/dbraw/zinc/15/77/68/557157768.db2.gz SNQLUJJTYCOVGZ-UHFFFAOYSA-N 1 2 431.558 2.971 40 70 IFIBLO Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216855075 557157792 /nfs/dbraw/zinc/15/77/92/557157792.db2.gz NSQSTEOCXLUHAZ-UHFFFAOYSA-N 1 2 447.626 2.762 40 70 IFIBLO Cc1cccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000216858446 557158179 /nfs/dbraw/zinc/15/81/79/557158179.db2.gz PAYDHWQZLCBLDO-UHFFFAOYSA-N 1 2 429.586 2.602 40 70 IFIBLO COc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C ZINC000216861967 557158544 /nfs/dbraw/zinc/15/85/44/557158544.db2.gz SMSVVHPCHDIQLD-UHFFFAOYSA-N 1 2 437.949 2.845 40 70 IFIBLO CCOc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1 ZINC000216865215 557159341 /nfs/dbraw/zinc/15/93/41/557159341.db2.gz MTBWIRJXABHOKB-SFHVURJKSA-N 1 2 445.585 2.821 40 70 IFIBLO CC[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)Cc1ccccc1 ZINC000216868318 557160144 /nfs/dbraw/zinc/16/01/44/557160144.db2.gz YDZKQQIFHBXRQB-IBGZPJMESA-N 1 2 429.586 2.621 40 70 IFIBLO C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl)c1ccc(F)cc1 ZINC000216880493 557161217 /nfs/dbraw/zinc/16/12/17/557161217.db2.gz PFTGSGZYSUWBIT-CQSZACIVSA-N 1 2 439.940 2.906 40 70 IFIBLO CCOc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000216888437 557162123 /nfs/dbraw/zinc/16/21/23/557162123.db2.gz FHZCRXOOIXONJW-SFHVURJKSA-N 1 2 445.585 2.654 40 70 IFIBLO Cc1cccc(CCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)c1 ZINC000216864477 557158850 /nfs/dbraw/zinc/15/88/50/557158850.db2.gz YQMFRBBSKNGPEA-UHFFFAOYSA-N 1 2 429.586 2.602 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2Cl)CC1 ZINC000216869701 557159962 /nfs/dbraw/zinc/15/99/62/557159962.db2.gz UKJLQPKQPNGYOH-UHFFFAOYSA-N 1 2 442.368 2.860 40 70 IFIBLO Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000216886869 557161736 /nfs/dbraw/zinc/16/17/36/557161736.db2.gz IUYCQGQPFZJMEU-LJQANCHMSA-N 1 2 429.586 2.872 40 70 IFIBLO COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216784836 557153664 /nfs/dbraw/zinc/15/36/64/557153664.db2.gz OKCSQONKADZPMV-UHFFFAOYSA-N 1 2 441.912 2.676 40 70 IFIBLO COc1ccc(Cl)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216855607 557157716 /nfs/dbraw/zinc/15/77/16/557157716.db2.gz LZRXVLWJQYGOSZ-UHFFFAOYSA-N 1 2 437.949 2.845 40 70 IFIBLO CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000216875508 557160869 /nfs/dbraw/zinc/16/08/69/557160869.db2.gz AGJMAUHHJBXEJZ-UHFFFAOYSA-N 1 2 437.949 2.927 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(F)cc3F)c2)CC1 ZINC000216877435 557160893 /nfs/dbraw/zinc/16/08/93/557160893.db2.gz AQACLFXVGSKZKQ-UHFFFAOYSA-N 1 2 429.876 2.807 40 70 IFIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(F)c(F)c3)c2)CC1 ZINC000216878638 557160899 /nfs/dbraw/zinc/16/08/99/557160899.db2.gz QQNPFVVTRBLEHG-UHFFFAOYSA-N 1 2 429.876 2.807 40 70 IFIBLO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1Cl ZINC000216796189 557155601 /nfs/dbraw/zinc/15/56/01/557155601.db2.gz ZRPCELYIEVPBCX-UHFFFAOYSA-N 1 2 437.949 2.927 40 70 IFIBLO Cc1ccc(C(=O)NCc2cccc(OC(C)C)c2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216857986 557158108 /nfs/dbraw/zinc/15/81/08/557158108.db2.gz VMYQOBQIAOHPPX-UHFFFAOYSA-N 1 2 445.585 2.648 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(OC(C)C)cc1 ZINC000216863496 557158826 /nfs/dbraw/zinc/15/88/26/557158826.db2.gz YSLSYKRAKSTSTA-UHFFFAOYSA-N 1 2 431.558 2.971 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N[C@H](C)CCc1ccccc1 ZINC000216863747 557158864 /nfs/dbraw/zinc/15/88/64/557158864.db2.gz XWFWHWGMOAJFCX-LJQANCHMSA-N 1 2 429.586 2.682 40 70 IFIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(F)c(Cl)c1 ZINC000216862467 557158953 /nfs/dbraw/zinc/15/89/53/557158953.db2.gz GKAPNEXUCVRICW-UHFFFAOYSA-N 1 2 425.913 2.976 40 70 IFIBLO CCOc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216867934 557159702 /nfs/dbraw/zinc/15/97/02/557159702.db2.gz VTLYWTMGGVSZQU-KRWDZBQOSA-N 1 2 431.558 2.512 40 70 IFIBLO C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(F)cc1 ZINC000216872712 557160521 /nfs/dbraw/zinc/16/05/21/557160521.db2.gz JHKLVAMQPWPDAB-AWEZNQCLSA-N 1 2 439.940 2.906 40 70 IFIBLO Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216873131 557160589 /nfs/dbraw/zinc/16/05/89/557160589.db2.gz GPAJYYRKFDLUCO-UHFFFAOYSA-N 1 2 435.977 2.857 40 70 IFIBLO C[C@@H](CCc1ccccc1)NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000216886250 557161744 /nfs/dbraw/zinc/16/17/44/557161744.db2.gz GPMBXYGRNOOQCF-IBGZPJMESA-N 1 2 429.586 2.515 40 70 IFIBLO Cc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000216888605 557162005 /nfs/dbraw/zinc/16/20/05/557162005.db2.gz SRIJNRFHVAOBJB-LJQANCHMSA-N 1 2 429.586 2.872 40 70 IFIBLO Cc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1C ZINC000216889959 557162432 /nfs/dbraw/zinc/16/24/32/557162432.db2.gz DNRDENZEZKRGPI-IBGZPJMESA-N 1 2 429.586 2.872 40 70 IFIBLO