smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Oc1ccc(CCCNC(=O)[C@H]2CCC[N@@H+](C)C2)cc1 ZINC000216913657 426560827 /nfs/dbraw/zinc/56/08/27/426560827.db2.gz DJRYWDCOOKQUHF-KRWDZBQOSA-N 1 1 318.461 2.864 40 70 DFIBMO C[N@H+]1CCC[C@@H](C(=O)NCCCSCc2ccc(F)cc2)C1 ZINC000216917040 426561041 /nfs/dbraw/zinc/56/10/41/426561041.db2.gz NWPVUKQWWGYDNW-OAHLLOKOSA-N 1 1 324.465 2.907 40 70 DFIBMO CC[C@@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)c1ccc(OC)c(OC)c1 ZINC000216919251 426562687 /nfs/dbraw/zinc/56/26/87/426562687.db2.gz MPKIQORIMPCTTE-HUUCEWRRSA-N 1 1 320.433 2.613 40 70 DFIBMO C[NH+]1CCN(c2cc(Nc3ccc(F)c(Cl)c3)ncn2)CC1 ZINC000216847089 426562346 /nfs/dbraw/zinc/56/23/46/426562346.db2.gz XSWZZYXBYAMEDQ-UHFFFAOYSA-N 1 1 321.787 2.765 40 70 DFIBMO CCOC(=O)c1cc(NC(=O)[C@@H]2CCC[N@@H+](C)C2)ccc1Cl ZINC000216915854 426562718 /nfs/dbraw/zinc/56/27/18/426562718.db2.gz SKWLYXVWZYQGAH-LLVKDONJSA-N 1 1 324.808 2.797 40 70 DFIBMO Cc1ccc(Nc2cc(N3CC[NH+](C)CC3)ncn2)cc1Cl ZINC000216846836 426561092 /nfs/dbraw/zinc/56/10/92/426561092.db2.gz YDRKKFQSTCMIPA-UHFFFAOYSA-N 1 1 317.824 2.934 40 70 DFIBMO Cc1ccccc1CSCCNC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216907518 426562084 /nfs/dbraw/zinc/56/20/84/426562084.db2.gz COKZAWMHEDAYIJ-OAHLLOKOSA-N 1 1 306.475 2.686 40 70 DFIBMO C[N@H+]1CCC[C@H](C(=O)NCCSc2ccc(Cl)cc2)C1 ZINC000216905949 426561767 /nfs/dbraw/zinc/56/17/67/426561767.db2.gz AMZAHPHEWXHCMW-LBPRGKRZSA-N 1 1 312.866 2.890 40 70 DFIBMO C[N@H+]1CCC[C@H](C(=O)NCCCSCc2ccccc2)C1 ZINC000216916612 426562565 /nfs/dbraw/zinc/56/25/65/426562565.db2.gz OXXSEDRPGCKPBH-INIZCTEOSA-N 1 1 306.475 2.768 40 70 DFIBMO COc1ccc2c(c1)CCC[C@H]2NC(=O)[C@H]1CCC[N@@H+](C)C1 ZINC000216918889 274122828 /nfs/dbraw/zinc/12/28/28/274122828.db2.gz HUWYGSIRTPRQGR-WMLDXEAASA-N 1 1 302.418 2.531 40 70 DFIBMO CCOC(=O)c1ccc(NC(=O)[C@H]2CCC[N@@H+](C)C2)cc1Cl ZINC000216915952 201502888 /nfs/dbraw/zinc/50/28/88/201502888.db2.gz OTQFOBRRQPUERM-NSHDSACASA-N 1 1 324.808 2.797 40 70 DFIBMO Cc1cc(Cl)ccc1Nc1cc(N2CC[NH+](C)CC2)ncn1 ZINC000216846791 426561266 /nfs/dbraw/zinc/56/12/66/426561266.db2.gz SSCMDCZHPSQTQL-UHFFFAOYSA-N 1 1 317.824 2.934 40 70 DFIBMO CCOC(=O)c1ccc(NC(=O)[C@@H]2CCC[N@@H+](C)C2)c(Cl)c1 ZINC000216915989 426561417 /nfs/dbraw/zinc/56/14/17/426561417.db2.gz DZWAZOWOABYEAD-GFCCVEGCSA-N 1 1 324.808 2.797 40 70 DFIBMO C[N@H+]1CCC[C@H](C(=O)NCCCSCc2ccc(F)cc2)C1 ZINC000216917062 201504401 /nfs/dbraw/zinc/50/44/01/201504401.db2.gz NWPVUKQWWGYDNW-HNNXBMFYSA-N 1 1 324.465 2.907 40 70 DFIBMO Cc1ccc(CSCCNC(=O)[C@H]2CCC[N@H+](C)C2)cc1 ZINC000216906036 426561459 /nfs/dbraw/zinc/56/14/59/426561459.db2.gz PLOJVBDBYTZDOR-INIZCTEOSA-N 1 1 306.475 2.686 40 70 DFIBMO Cc1cc(C)cc(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)c1 ZINC000216848550 426561904 /nfs/dbraw/zinc/56/19/04/426561904.db2.gz SPSBZDOYUKTDQC-UHFFFAOYSA-N 1 1 311.433 2.897 40 70 DFIBMO CSc1cccc(Nc2cc(N3CC[NH+](C)CC3)ncn2)c1 ZINC000216847749 426562681 /nfs/dbraw/zinc/56/26/81/426562681.db2.gz DSYQKKCEWCDAEN-UHFFFAOYSA-N 1 1 315.446 2.694 40 70 DFIBMO CCC[N@@H+]1CCO[C@@H](COc2cccc(Br)c2)C1 ZINC000217497916 257132599 /nfs/dbraw/zinc/13/25/99/257132599.db2.gz BLZHQVBEYZCRFV-CQSZACIVSA-N 1 1 314.223 2.939 40 70 DFIBMO CCC[N@H+]1CCO[C@@H](COc2cccc(Br)c2)C1 ZINC000217497916 257132600 /nfs/dbraw/zinc/13/26/00/257132600.db2.gz BLZHQVBEYZCRFV-CQSZACIVSA-N 1 1 314.223 2.939 40 70 DFIBMO C[NH+]1CCN(c2cc(Nc3ccccc3Cl)ncn2)CC1 ZINC000216846489 426560806 /nfs/dbraw/zinc/56/08/06/426560806.db2.gz ZEEDOPJZXGDQFB-UHFFFAOYSA-N 1 1 303.797 2.625 40 70 DFIBMO CSc1nc(Nc2ccccc2)cc(N2CC[NH+](C)CC2)n1 ZINC000216850511 426562638 /nfs/dbraw/zinc/56/26/38/426562638.db2.gz DGTZHYWITCPBTP-UHFFFAOYSA-N 1 1 315.446 2.694 40 70 DFIBMO Cc1cccc(CSCCNC(=O)[C@@H]2CCC[N@H+](C)C2)c1 ZINC000216906973 426561679 /nfs/dbraw/zinc/56/16/79/426561679.db2.gz OTKSIZGXBYQVCL-MRXNPFEDSA-N 1 1 306.475 2.686 40 70 DFIBMO CC[C@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)c1ccc(OC)c(OC)c1 ZINC000216919321 426561117 /nfs/dbraw/zinc/56/11/17/426561117.db2.gz MPKIQORIMPCTTE-GJZGRUSLSA-N 1 1 320.433 2.613 40 70 DFIBMO CSc1ccccc1Nc1cc(N2CC[NH+](C)CC2)ncn1 ZINC000216848081 426562500 /nfs/dbraw/zinc/56/25/00/426562500.db2.gz OGALVFDUZVOEPQ-UHFFFAOYSA-N 1 1 315.446 2.694 40 70 DFIBMO CC(C)Oc1ccc(CCCNC(=O)[C@@H]2CCC[N@@H+](C)C2)cc1 ZINC000216913635 426561184 /nfs/dbraw/zinc/56/11/84/426561184.db2.gz DJRYWDCOOKQUHF-QGZVFWFLSA-N 1 1 318.461 2.864 40 70 DFIBMO Cc1nc(Nc2cccc(Cl)c2)cc(N2CC[NH+](C)CC2)n1 ZINC000216848935 426561314 /nfs/dbraw/zinc/56/13/14/426561314.db2.gz MLBFIOWPDSESQL-UHFFFAOYSA-N 1 1 317.824 2.934 40 70 DFIBMO Cc1ccc(CSCCNC(=O)[C@@H]2CCC[N@H+](C)C2)cc1 ZINC000216906002 426562231 /nfs/dbraw/zinc/56/22/31/426562231.db2.gz PLOJVBDBYTZDOR-MRXNPFEDSA-N 1 1 306.475 2.686 40 70 DFIBMO CCC[N@@H+]1CCO[C@H](COc2ccc(Br)cc2)C1 ZINC000217499346 257131442 /nfs/dbraw/zinc/13/14/42/257131442.db2.gz HPSSUEFRHOVJNM-AWEZNQCLSA-N 1 1 314.223 2.939 40 70 DFIBMO CCC[N@H+]1CCO[C@H](COc2ccc(Br)cc2)C1 ZINC000217499346 257131445 /nfs/dbraw/zinc/13/14/45/257131445.db2.gz HPSSUEFRHOVJNM-AWEZNQCLSA-N 1 1 314.223 2.939 40 70 DFIBMO CCC[N@@H+]1CCO[C@@H](COc2ccc(Br)cc2)C1 ZINC000217499260 257131635 /nfs/dbraw/zinc/13/16/35/257131635.db2.gz HPSSUEFRHOVJNM-CQSZACIVSA-N 1 1 314.223 2.939 40 70 DFIBMO CCC[N@H+]1CCO[C@@H](COc2ccc(Br)cc2)C1 ZINC000217499260 257131636 /nfs/dbraw/zinc/13/16/36/257131636.db2.gz HPSSUEFRHOVJNM-CQSZACIVSA-N 1 1 314.223 2.939 40 70 DFIBMO CCCOc1ccccc1CCCNC(=O)[C@H]1CCC[N@@H+](C)C1 ZINC000216917198 426561226 /nfs/dbraw/zinc/56/12/26/426561226.db2.gz KVZVFZAIOBHSRL-KRWDZBQOSA-N 1 1 318.461 2.866 40 70 DFIBMO Cc1nc(Nc2ccc(Cl)cc2)cc(N2CC[NH+](C)CC2)n1 ZINC000216848974 426562737 /nfs/dbraw/zinc/56/27/37/426562737.db2.gz DYRORLGGWMEVBI-UHFFFAOYSA-N 1 1 317.824 2.934 40 70 DFIBMO CCc1ccccc1Nc1cc(N2CC[NH+](C)CC2)nc(C)n1 ZINC000216848600 426562775 /nfs/dbraw/zinc/56/27/75/426562775.db2.gz YJHISJOCFZFNLB-UHFFFAOYSA-N 1 1 311.433 2.843 40 70 DFIBMO CCCOc1ccccc1CCCNC(=O)[C@@H]1CCC[N@@H+](C)C1 ZINC000216917174 426562914 /nfs/dbraw/zinc/56/29/14/426562914.db2.gz KVZVFZAIOBHSRL-QGZVFWFLSA-N 1 1 318.461 2.866 40 70 DFIBMO Cc1c(Cl)cccc1Nc1cc(N2CC[NH+](C)CC2)ncn1 ZINC000216846748 257232817 /nfs/dbraw/zinc/23/28/17/257232817.db2.gz ITYQCMWHKLKOHZ-UHFFFAOYSA-N 1 1 317.824 2.934 40 70 DFIBMO C[N@H+]1CCC[C@@H](C(=O)NCCCSCc2ccccc2)C1 ZINC000216916583 426560897 /nfs/dbraw/zinc/56/08/97/426560897.db2.gz OXXSEDRPGCKPBH-MRXNPFEDSA-N 1 1 306.475 2.768 40 70 DFIBMO Cc1nc(Nc2ccc(F)cc2F)cc(N2CC[NH+](C)CC2)n1 ZINC000216849408 426562594 /nfs/dbraw/zinc/56/25/94/426562594.db2.gz COEXQTUBFKXRPW-UHFFFAOYSA-N 1 1 319.359 2.559 40 70 DFIBMO CCOC(=O)c1cc(NC(=O)[C@H]2CCC[N@@H+](C)C2)ccc1Cl ZINC000216915883 426560857 /nfs/dbraw/zinc/56/08/57/426560857.db2.gz SKWLYXVWZYQGAH-NSHDSACASA-N 1 1 324.808 2.797 40 70 DFIBMO C[N@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cc2F)C1 ZINC000216909310 426561073 /nfs/dbraw/zinc/56/10/73/426561073.db2.gz YYGDXVYPOPUCAN-VIFPVBQESA-N 1 1 315.186 2.869 40 70 DFIBMO C[N@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1 ZINC000216909282 426562575 /nfs/dbraw/zinc/56/25/75/426562575.db2.gz YYGDXVYPOPUCAN-SECBINFHSA-N 1 1 315.186 2.869 40 70 DFIBMO Cc1nc(Nc2ccccc2Cl)cc(N2CC[NH+](C)CC2)n1 ZINC000216848890 426562786 /nfs/dbraw/zinc/56/27/86/426562786.db2.gz OYLBXLMBWBJBTJ-UHFFFAOYSA-N 1 1 317.824 2.934 40 70 DFIBMO CC[C@@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)c1ccc(OC)c(OC)c1 ZINC000216919296 426562018 /nfs/dbraw/zinc/56/20/18/426562018.db2.gz MPKIQORIMPCTTE-LSDHHAIUSA-N 1 1 320.433 2.613 40 70 DFIBMO CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCC[N@@H+](C)C2)cc1 ZINC000216782766 563711313 /nfs/dbraw/zinc/71/13/13/563711313.db2.gz TVBPERNOHOVKEO-HNNXBMFYSA-N 1 1 318.417 2.924 40 70 DFIBMO C[N@H+]1CCC[C@@H](C(=O)NCCSc2ccc(Cl)cc2)C1 ZINC000216905917 201501017 /nfs/dbraw/zinc/50/10/17/201501017.db2.gz AMZAHPHEWXHCMW-GFCCVEGCSA-N 1 1 312.866 2.890 40 70 DFIBMO Cc1ccccc1CSCCNC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216907547 426561757 /nfs/dbraw/zinc/56/17/57/426561757.db2.gz COKZAWMHEDAYIJ-HNNXBMFYSA-N 1 1 306.475 2.686 40 70 DFIBMO C[NH+]1CCN(c2cc(Nc3cccc(Cl)c3)ncn2)CC1 ZINC000216846534 426562695 /nfs/dbraw/zinc/56/26/95/426562695.db2.gz HNZODROHCYTVFH-UHFFFAOYSA-N 1 1 303.797 2.625 40 70 DFIBMO CCC[N@@H+]1CCO[C@H](COc2cccc(Br)c2)C1 ZINC000217497992 257132177 /nfs/dbraw/zinc/13/21/77/257132177.db2.gz BLZHQVBEYZCRFV-AWEZNQCLSA-N 1 1 314.223 2.939 40 70 DFIBMO CCC[N@H+]1CCO[C@H](COc2cccc(Br)c2)C1 ZINC000217497992 257132178 /nfs/dbraw/zinc/13/21/78/257132178.db2.gz BLZHQVBEYZCRFV-AWEZNQCLSA-N 1 1 314.223 2.939 40 70 DFIBMO COc1ccc2c(c1)CCC[C@@H]2NC(=O)[C@@H]1CCC[N@@H+](C)C1 ZINC000216918814 426561622 /nfs/dbraw/zinc/56/16/22/426561622.db2.gz HUWYGSIRTPRQGR-PBHICJAKSA-N 1 1 302.418 2.531 40 70 DFIBMO COc1ccc2c(c1)CCC[C@H]2NC(=O)[C@@H]1CCC[N@@H+](C)C1 ZINC000216918840 426562274 /nfs/dbraw/zinc/56/22/74/426562274.db2.gz HUWYGSIRTPRQGR-RHSMWYFYSA-N 1 1 302.418 2.531 40 70 DFIBMO CC(C)Oc1cccc(CCCNC(=O)[C@H]2CCC[N@@H+](C)C2)c1 ZINC000216913591 426562298 /nfs/dbraw/zinc/56/22/98/426562298.db2.gz AGSMUFONMIGPIJ-KRWDZBQOSA-N 1 1 318.461 2.864 40 70 DFIBMO CCC[N@@H+]1CCO[C@H](COc2ccccc2Br)C1 ZINC000217496687 257132139 /nfs/dbraw/zinc/13/21/39/257132139.db2.gz NGEKIWHPVKVNGP-LBPRGKRZSA-N 1 1 314.223 2.939 40 70 DFIBMO CCC[N@H+]1CCO[C@H](COc2ccccc2Br)C1 ZINC000217496687 257132140 /nfs/dbraw/zinc/13/21/40/257132140.db2.gz NGEKIWHPVKVNGP-LBPRGKRZSA-N 1 1 314.223 2.939 40 70 DFIBMO CC(C)Oc1cccc(CCCNC(=O)[C@@H]2CCC[N@@H+](C)C2)c1 ZINC000216913571 426562169 /nfs/dbraw/zinc/56/21/69/426562169.db2.gz AGSMUFONMIGPIJ-QGZVFWFLSA-N 1 1 318.461 2.864 40 70 DFIBMO Cc1cccc(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)c1C ZINC000216848371 426562660 /nfs/dbraw/zinc/56/26/60/426562660.db2.gz HJZOYOUMYGGWAZ-UHFFFAOYSA-N 1 1 311.433 2.897 40 70 DFIBMO C[N@H+]1CCC[C@@H](C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)C1 ZINC000159889459 277053119 /nfs/dbraw/zinc/05/31/19/277053119.db2.gz ZFDSHOINQJETMO-UKRRQHHQSA-N 1 1 302.418 2.747 40 70 DFIBMO CC[C@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)c1ccc(OC)c(OC)c1 ZINC000216919277 426562101 /nfs/dbraw/zinc/56/21/01/426562101.db2.gz MPKIQORIMPCTTE-CABCVRRESA-N 1 1 320.433 2.613 40 70 DFIBMO C[N@H+]1CCC[C@@H](C(=O)NCCSCc2ccccc2F)C1 ZINC000216912635 426562671 /nfs/dbraw/zinc/56/26/71/426562671.db2.gz DHCUMMRKLHILCA-CYBMUJFWSA-N 1 1 310.438 2.517 40 70 DFIBMO C[N@H+]1CCC[C@@H](C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C1 ZINC000159889353 425970113 /nfs/dbraw/zinc/97/01/13/425970113.db2.gz ZFDSHOINQJETMO-HIFRSBDPSA-N 1 1 302.418 2.747 40 70 DFIBMO CCc1ccc(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)cc1 ZINC000216848639 426561890 /nfs/dbraw/zinc/56/18/90/426561890.db2.gz UFKCDFZHOYGJIY-UHFFFAOYSA-N 1 1 311.433 2.843 40 70 DFIBMO CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCC[N@@H+](C)C2)cc1 ZINC000216782726 563711539 /nfs/dbraw/zinc/71/15/39/563711539.db2.gz TVBPERNOHOVKEO-OAHLLOKOSA-N 1 1 318.417 2.924 40 70 DFIBMO C[N@H+]1CCC[C@H](C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)C1 ZINC000159889714 425970914 /nfs/dbraw/zinc/97/09/14/425970914.db2.gz ZFDSHOINQJETMO-DZGCQCFKSA-N 1 1 302.418 2.747 40 70 DFIBMO CCC[N@@H+]1CCO[C@@H](COc2ccccc2Br)C1 ZINC000217496629 257132241 /nfs/dbraw/zinc/13/22/41/257132241.db2.gz NGEKIWHPVKVNGP-GFCCVEGCSA-N 1 1 314.223 2.939 40 70 DFIBMO CCC[N@H+]1CCO[C@@H](COc2ccccc2Br)C1 ZINC000217496629 257132242 /nfs/dbraw/zinc/13/22/42/257132242.db2.gz NGEKIWHPVKVNGP-GFCCVEGCSA-N 1 1 314.223 2.939 40 70 DFIBMO C[N@H+]1CCC[C@H](C(=O)NCCSCc2ccccc2F)C1 ZINC000216912668 426561574 /nfs/dbraw/zinc/56/15/74/426561574.db2.gz DHCUMMRKLHILCA-ZDUSSCGKSA-N 1 1 310.438 2.517 40 70 DFIBMO COc1ccc2c(c1)CCC[C@@H]2NC(=O)[C@H]1CCC[N@@H+](C)C1 ZINC000216918861 426562477 /nfs/dbraw/zinc/56/24/77/426562477.db2.gz HUWYGSIRTPRQGR-YOEHRIQHSA-N 1 1 302.418 2.531 40 70 DFIBMO C[NH+]1CCN(c2cc(Nc3ccc(Cl)cc3)ncn2)CC1 ZINC000216846573 426562701 /nfs/dbraw/zinc/56/27/01/426562701.db2.gz NBJHADCFIBISPB-UHFFFAOYSA-N 1 1 303.797 2.625 40 70 DFIBMO Cc1cccc(CSCCNC(=O)[C@H]2CCC[N@H+](C)C2)c1 ZINC000216907005 426561849 /nfs/dbraw/zinc/56/18/49/426561849.db2.gz OTKSIZGXBYQVCL-INIZCTEOSA-N 1 1 306.475 2.686 40 70 DFIBMO Cc1ccc(C)c(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)c1 ZINC000216848465 426561913 /nfs/dbraw/zinc/56/19/13/426561913.db2.gz YYMTYTFWJVEGRE-UHFFFAOYSA-N 1 1 311.433 2.897 40 70 DFIBMO C[N@H+]1CCC[C@H](C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C1 ZINC000159889586 425970638 /nfs/dbraw/zinc/97/06/38/425970638.db2.gz ZFDSHOINQJETMO-ZFWWWQNUSA-N 1 1 302.418 2.747 40 70 DFIBMO CCOC(=O)c1ccc(NC(=O)[C@H]2CCC[N@@H+](C)C2)c(Cl)c1 ZINC000216916018 426562514 /nfs/dbraw/zinc/56/25/14/426562514.db2.gz DZWAZOWOABYEAD-LBPRGKRZSA-N 1 1 324.808 2.797 40 70 DFIBMO CCOC(=O)c1ccc(NC(=O)[C@@H]2CCC[N@@H+](C)C2)cc1Cl ZINC000216915925 426562759 /nfs/dbraw/zinc/56/27/59/426562759.db2.gz OTQFOBRRQPUERM-LLVKDONJSA-N 1 1 324.808 2.797 40 70 DFIBMO