smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1n[nH]cc1CN1CCC[C@@H](N2CCc3cc(OC)c(OC)cc3C2)C1 ZINC000022913192 521596305 /nfs/dbraw/zinc/59/63/05/521596305.db2.gz RVBUGSURVWVXML-LJQANCHMSA-N 0 1 428.533 2.626 10 0 IFAEMN CSCCCNC(=O)C[C@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 ZINC000012431589 525463034 /nfs/dbraw/zinc/46/30/34/525463034.db2.gz TUEWGUKYXAMMMX-QFIPXVFZSA-N 0 1 425.598 2.878 10 0 IFAEMN Cc1c(C(=O)N(C)C[C@@H](O)c2ccccc2)sc2ncnc(N3CCN(C)CC3)c12 ZINC000012125458 525555743 /nfs/dbraw/zinc/55/57/43/525555743.db2.gz HBPQJNQJAWEGRY-QGZVFWFLSA-N 0 1 425.558 2.557 10 0 IFAEMN C[N@H+](CCC(=O)[O-])CCN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725241101 557133347 /nfs/dbraw/zinc/13/33/47/557133347.db2.gz XIGRXHVMHGLTBE-UHFFFAOYSA-N 0 1 437.540 2.960 10 0 IFAEMN CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2ccc3c(c2)OCO3)o1 ZINC000030691406 563083126 /nfs/dbraw/zinc/08/31/26/563083126.db2.gz HXRSXEDVVARPHP-UDWIEESQSA-N 0 1 434.518 2.758 10 0 in-man IFAEMN CCOC(=O)c1n[nH]cc1CN1CCC[C@H](N2CCc3cc(OC)c(OC)cc3C2)C1 ZINC000022913197 521596531 /nfs/dbraw/zinc/59/65/31/521596531.db2.gz RVBUGSURVWVXML-IBGZPJMESA-N 0 1 428.533 2.626 10 0 IFAEMN O=C(CCc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc(-c3ccncc3)[nH]n2)CC1 ZINC000035431389 526577758 /nfs/dbraw/zinc/57/77/58/526577758.db2.gz NIYXEJGTQJNWBY-UHFFFAOYSA-N 0 1 428.496 2.870 10 0 IFAEMN O=C(CCc1cccnc1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020455353 526618391 /nfs/dbraw/zinc/61/83/91/526618391.db2.gz TWMQGBORGPKJBK-JOCHJYFZSA-N 0 1 436.556 2.552 10 0 IFAEMN COc1ccc(S(=O)(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1Cl ZINC000224346065 568922907 /nfs/dbraw/zinc/92/29/07/568922907.db2.gz LKXLOYQRTLFMLJ-UHFFFAOYSA-N 0 1 425.942 2.996 10 0 IFAEMN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[N@@H+]1[C@H]1C[C@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000675060315 569157964 /nfs/dbraw/zinc/15/79/64/569157964.db2.gz DWHDRBRINZKANT-PMPSAXMXSA-N 0 1 427.542 2.638 10 0 IFAEMN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1[C@H]1C[C@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000675060315 569157966 /nfs/dbraw/zinc/15/79/66/569157966.db2.gz DWHDRBRINZKANT-PMPSAXMXSA-N 0 1 427.542 2.638 10 0 IFAEMN Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)n1 ZINC000017012920 569170509 /nfs/dbraw/zinc/17/05/09/569170509.db2.gz FGCYADSGNCOONO-UHFFFAOYSA-N 0 1 435.981 2.940 10 0 IFAEMN CN1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2N)CC1 ZINC000226263376 569178013 /nfs/dbraw/zinc/17/80/13/569178013.db2.gz RXIQLVDQCAVWPU-UHFFFAOYSA-N 0 1 436.297 2.878 10 0 IFAEMN CCOc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2CCC[N@@H+](C)CC2)cc1 ZINC000003429595 569450739 /nfs/dbraw/zinc/45/07/39/569450739.db2.gz LOGFDRUEUKEGPJ-UHFFFAOYSA-N 0 1 441.557 2.971 10 0 IFAEMN O=C([O-])COc1cc(-c2ccccc2)nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000073709345 527615333 /nfs/dbraw/zinc/61/53/33/527615333.db2.gz ZKMTYBZBBSBGNY-UHFFFAOYSA-N 0 1 448.479 2.658 10 0 IFAEMN Cc1ncc2c(c1CNC(=O)CN1CCCC1)CCN(C(=O)c1ccc(F)cc1F)C2 ZINC000011995299 562980158 /nfs/dbraw/zinc/98/01/58/562980158.db2.gz XSHOMSJSMQHYAJ-UHFFFAOYSA-N 0 1 428.483 2.579 10 0 IFAEMN C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN(C)CCc2cnn(C)c2)C[C@H](C)O1 ZINC000023129688 563026963 /nfs/dbraw/zinc/02/69/63/563026963.db2.gz HRHGXOOYZKVYIR-IYBDPMFKSA-N 0 1 444.967 2.645 10 0 IFAEMN COc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1 ZINC000224275849 568917056 /nfs/dbraw/zinc/91/70/56/568917056.db2.gz XCKTXCMXEOGSFH-UHFFFAOYSA-N 0 1 425.514 2.613 10 0 IFAEMN O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 ZINC000224328981 568918449 /nfs/dbraw/zinc/91/84/49/568918449.db2.gz ULOUNKYFLBZJSD-UHFFFAOYSA-N 0 1 429.524 2.943 10 0 IFAEMN C[C@H]1CN(C(=O)OC(C)(C)C)CC[N@@H+]1[C@H]1C[C@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000536957678 568930982 /nfs/dbraw/zinc/93/09/82/568930982.db2.gz DWHDRBRINZKANT-JYJNAYRXSA-N 0 1 427.542 2.638 10 0 IFAEMN C[C@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1[C@H]1C[C@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000536957678 568930984 /nfs/dbraw/zinc/93/09/84/568930984.db2.gz DWHDRBRINZKANT-JYJNAYRXSA-N 0 1 427.542 2.638 10 0 IFAEMN Cc1nc(-c2cccnc2N2CCC(C(=O)NCCN3CCc4ccccc4C3)CC2)no1 ZINC000065227643 569118129 /nfs/dbraw/zinc/11/81/29/569118129.db2.gz ZUWYPDPUMVESLU-UHFFFAOYSA-N 0 1 446.555 2.831 10 0 IFAEMN Cc1sc2ccn(Cc3ccc(F)cc3)c(=O)c2c1C(=O)NCCN1CCN(C)CC1 ZINC000097151662 556992819 /nfs/dbraw/zinc/99/28/19/556992819.db2.gz AOKZREVAIAPPII-UHFFFAOYSA-N 0 1 442.560 2.536 10 0 IFAEMN CCn1cc(C(=O)OCCN2CCC(C)CC2)c(=O)c2c3sc(=O)n(C)c3ccc21 ZINC000000537994 562918172 /nfs/dbraw/zinc/91/81/72/562918172.db2.gz IXQKKLAOJKWQCM-UHFFFAOYSA-N 0 1 429.542 2.824 10 0 in-man IFAEMN O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 ZINC000224320475 568918413 /nfs/dbraw/zinc/91/84/13/568918413.db2.gz OKKVVSAWLOPPTC-UHFFFAOYSA-N 0 1 443.551 2.794 10 0 IFAEMN CN(CC1CCOCC1)C(=O)C[C@@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 ZINC000012303509 522661858 /nfs/dbraw/zinc/66/18/58/522661858.db2.gz AENANKAIZZMLSN-RUZDIDTESA-N 0 1 449.595 2.894 10 0 IFAEMN CN(CC1CCOCC1)C(=O)C[C@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 ZINC000012303508 522662600 /nfs/dbraw/zinc/66/26/00/522662600.db2.gz AENANKAIZZMLSN-VWLOTQADSA-N 0 1 449.595 2.894 10 0 IFAEMN COc1ccc2c(c1)O[C@H](C)CN(CC(=O)N(C)CCc1nc3ccc(F)cc3[nH]1)C2 ZINC000012242391 525569762 /nfs/dbraw/zinc/56/97/62/525569762.db2.gz IBIDMDXOSUHESY-OAHLLOKOSA-N 0 1 426.492 2.995 10 0 IFAEMN CN1CCN(c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1 ZINC000009679968 536424708 /nfs/dbraw/zinc/42/47/08/536424708.db2.gz OUDIRRHLZKGWPL-UHFFFAOYSA-N 0 1 440.569 2.538 10 0 IFAEMN COc1cccc(N2CCN(c3nc(C(=O)N4CCN(CC(C)C)CC4)cs3)CC2)c1 ZINC000065211604 556419684 /nfs/dbraw/zinc/41/96/84/556419684.db2.gz SKNCXUCUGCJEAI-UHFFFAOYSA-N 0 1 443.617 2.892 10 0 IFAEMN COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(C3CCCC3)C2)nn1 ZINC000012157263 522327522 /nfs/dbraw/zinc/32/75/22/522327522.db2.gz FDANNCCXWMLOTA-QUCCMNQESA-N 0 1 445.951 2.635 10 0 IFAEMN O=C(CCc1cccnc1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020455355 526618433 /nfs/dbraw/zinc/61/84/33/526618433.db2.gz TWMQGBORGPKJBK-QFIPXVFZSA-N 0 1 436.556 2.552 10 0 IFAEMN O=C(c1cc2ncccn2n1)N1CCC(Oc2cccc(CN3CCSCC3)c2)CC1 ZINC000012454750 526644871 /nfs/dbraw/zinc/64/48/71/526644871.db2.gz RSISMEHYPIIFNQ-UHFFFAOYSA-N 0 1 437.569 2.962 10 0 IFAEMN O=C(C[C@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NCCc1cscn1 ZINC000012591355 527152085 /nfs/dbraw/zinc/15/20/85/527152085.db2.gz RPIURUDRJMPCGR-QHCPKHFHSA-N 0 1 448.592 2.824 10 0 IFAEMN CCOC(=O)Cc1cc(I)c(O)c(I)c1 ZINC000033610373 556566577 /nfs/dbraw/zinc/56/65/77/556566577.db2.gz OICDFUWSAQEXEK-UHFFFAOYSA-N 0 1 431.995 2.707 10 0 IFAEMN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F ZINC000072181235 563167132 /nfs/dbraw/zinc/16/71/32/563167132.db2.gz PFHJLTOLXWXCJH-UHFFFAOYSA-N 0 1 425.417 2.649 10 0 in-vitro IFAEMN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[N@@H+]1[C@@H]1C[C@@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000675060287 569158105 /nfs/dbraw/zinc/15/81/05/569158105.db2.gz DWHDRBRINZKANT-BZUAXINKSA-N 0 1 427.542 2.638 10 0 IFAEMN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1[C@@H]1C[C@@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000675060287 569158106 /nfs/dbraw/zinc/15/81/06/569158106.db2.gz DWHDRBRINZKANT-BZUAXINKSA-N 0 1 427.542 2.638 10 0 IFAEMN Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H](C(=O)NCCN2CCOCC2)C1 ZINC000020240867 569357770 /nfs/dbraw/zinc/35/77/70/569357770.db2.gz XUQFNZHJXJFAAY-IBGZPJMESA-N 0 1 446.979 2.964 10 0 IFAEMN COc1ccc2c(c1)O[C@@H](C)CN(CC(=O)N(C)CCc1nc3ccc(F)cc3[nH]1)C2 ZINC000012242392 525569361 /nfs/dbraw/zinc/56/93/61/525569361.db2.gz IBIDMDXOSUHESY-HNNXBMFYSA-N 0 1 426.492 2.995 10 0 IFAEMN COc1ccccc1CN(CCC(=O)N1CCNCC1)C(=O)c1ccc(F)c(Cl)c1 ZINC000065314919 556833108 /nfs/dbraw/zinc/83/31/08/556833108.db2.gz DWAOCHXPLHVMOB-UHFFFAOYSA-N 0 1 433.911 2.952 10 0 IFAEMN COc1ccc(CCNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC ZINC000006551017 562947272 /nfs/dbraw/zinc/94/72/72/562947272.db2.gz WCNHYGCJBGRUEU-UHFFFAOYSA-N 0 1 441.507 2.583 10 0 IFAEMN CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1 ZINC000022935274 563026424 /nfs/dbraw/zinc/02/64/24/563026424.db2.gz OIGYTQZVSAHUAD-UHFFFAOYSA-N 0 1 446.507 2.770 10 0 IFAEMN N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000015721913 568811931 /nfs/dbraw/zinc/81/19/31/568811931.db2.gz RXOAVNPNUYMDPP-GOTSBHOMSA-N 0 1 427.508 2.799 10 0 IFAEMN O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 ZINC000224331460 568921089 /nfs/dbraw/zinc/92/10/89/568921089.db2.gz FOHCDCPSJBJQMM-UHFFFAOYSA-N 0 1 436.438 2.686 10 0 IFAEMN Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@@H](C(=O)NCCN2CCOCC2)C1 ZINC000020240865 569357722 /nfs/dbraw/zinc/35/77/22/569357722.db2.gz XUQFNZHJXJFAAY-LJQANCHMSA-N 0 1 446.979 2.964 10 0 IFAEMN CCNS(=O)(=O)c1cc(-c2cc(C(=O)N3CCc4ccccc4C3)n[nH]2)ccc1OC ZINC000021806418 520048594 /nfs/dbraw/zinc/04/85/94/520048594.db2.gz ZMYDLVOIXGHLQH-UHFFFAOYSA-N 0 1 440.525 2.582 10 0 IFAEMN COc1ccccc1N1CCN([C@H]2CCc3c(c(C(=O)N4CCCCC4)nn3C)C2)CC1 ZINC000014742987 524562315 /nfs/dbraw/zinc/56/23/15/524562315.db2.gz UPICVNSXLKNBJK-IBGZPJMESA-N 0 1 437.588 2.734 10 0 IFAEMN O=C(C[C@@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NCCc1cscn1 ZINC000012591361 527100501 /nfs/dbraw/zinc/10/05/01/527100501.db2.gz RPIURUDRJMPCGR-HSZRJFAPSA-N 0 1 448.592 2.824 10 0 IFAEMN O=C([O-])COc1nc(NCc2ccc3c(c2)OCO3)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073706086 527620573 /nfs/dbraw/zinc/62/05/73/527620573.db2.gz PQYKYQVKPOALTI-UHFFFAOYSA-N 0 1 448.479 2.839 10 0 IFAEMN O=C([O-])COc1nc(NCc2ccc3c(c2)OCO3)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073706086 527620580 /nfs/dbraw/zinc/62/05/80/527620580.db2.gz PQYKYQVKPOALTI-UHFFFAOYSA-N 0 1 448.479 2.839 10 0 IFAEMN Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O ZINC000035801511 563090007 /nfs/dbraw/zinc/09/00/07/563090007.db2.gz SWLHHASUIJPBPZ-UHFFFAOYSA-N 0 1 444.495 2.686 10 0 in-vitro IFAEMN C[C@H]1CN(C(=O)OC(C)(C)C)CC[N@@H+]1[C@@H]1C[C@@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000536957662 568930944 /nfs/dbraw/zinc/93/09/44/568930944.db2.gz DWHDRBRINZKANT-ARFHVFGLSA-N 0 1 427.542 2.638 10 0 IFAEMN C[C@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1[C@@H]1C[C@@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000536957662 568930945 /nfs/dbraw/zinc/93/09/45/568930945.db2.gz DWHDRBRINZKANT-ARFHVFGLSA-N 0 1 427.542 2.638 10 0 IFAEMN C[C@H]1CN(C(=O)OC(C)(C)C)CC[N@@H+]1[C@H]1C[C@@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000536957680 568931043 /nfs/dbraw/zinc/93/10/43/568931043.db2.gz DWHDRBRINZKANT-XHSDSOJGSA-N 0 1 427.542 2.638 10 0 IFAEMN C[C@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1[C@H]1C[C@@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000536957680 568931046 /nfs/dbraw/zinc/93/10/46/568931046.db2.gz DWHDRBRINZKANT-XHSDSOJGSA-N 0 1 427.542 2.638 10 0 IFAEMN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[N@@H+]1[C@@H]1C[C@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000675060289 569158088 /nfs/dbraw/zinc/15/80/88/569158088.db2.gz DWHDRBRINZKANT-OWCLPIDISA-N 0 1 427.542 2.638 10 0 IFAEMN 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