smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c2c(c3cc(OC(=O)CCCC(=O)[O-])ccc3n2C)c(C)c2c1ccnc2C(=O)NCCN(C)C ZINC000001490027 561676254 /nfs/dbraw/zinc/67/62/54/561676254.db2.gz SKUONFDZCWFMMQ-UHFFFAOYSA-N -1 3 504.587 3.948 1 5 KHBFHM Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)OCCCC(=O)[O-])ccc1n2C ZINC000026276146 561778337 /nfs/dbraw/zinc/77/83/37/561778337.db2.gz CWFZQSPFEBPFIP-UHFFFAOYSA-N -1 3 506.559 3.860 1 5 KHBFHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000026575899 561799572 /nfs/dbraw/zinc/79/95/72/561799572.db2.gz GUICELNKCLOEIC-UHFFFAOYSA-N -1 3 547.081 3.585 1 5 KHBFHM COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)[O-])[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564404 561871848 /nfs/dbraw/zinc/87/18/48/561871848.db2.gz YSNYWXWAQFVCJP-HHHXNRCGSA-N -1 3 576.650 3.627 1 5 KHBFHM COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564407 561871839 /nfs/dbraw/zinc/87/18/39/561871839.db2.gz YSNYWXWAQFVCJP-MHZLTWQESA-N -1 3 576.650 3.627 1 5 KHBFHM O=c1[n-][nH]c(=O)c2c1cc1c(I)cc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 ZINC000028113145 561903400 /nfs/dbraw/zinc/90/34/00/561903400.db2.gz JCPXXWSPWGQXSN-UHFFFAOYSA-N -1 3 502.220 3.511 1 5 KHBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@@H]1O ZINC000028471942 561927058 /nfs/dbraw/zinc/92/70/58/561927058.db2.gz DWXJZYOAYLKQST-BHKIHXDASA-N -1 3 596.461 3.849 1 5 KHBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@@H](O)[C@H]1O ZINC000028474401 561927591 /nfs/dbraw/zinc/92/75/91/561927591.db2.gz LEHQLDQOIPATGT-LMAIIVCMSA-N -1 3 578.471 3.552 1 5 KHBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@H](O)[C@H]1O ZINC000028474404 561927603 /nfs/dbraw/zinc/92/76/03/561927603.db2.gz LEHQLDQOIPATGT-NAERRPDVSA-N -1 3 578.471 3.552 1 5 KHBFHM CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3c(c4cccc(Cl)c41)c1c(c4c5cccc(Cl)c5n2c43)C(=O)[N-]C1=O ZINC000028762431 561958462 /nfs/dbraw/zinc/95/84/62/561958462.db2.gz CVMBLBYULFRRNC-CCNUMVSGSA-N -1 3 552.370 3.913 1 5 KHBFHM COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000038143387 562063922 /nfs/dbraw/zinc/06/39/22/562063922.db2.gz URBMDGAWDNTJOK-SFHVURJKSA-N -1 3 542.566 3.622 1 5 KHBFHM CCS(=O)(=O)c1ccc([N-]c2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1 ZINC000040393806 562074111 /nfs/dbraw/zinc/07/41/11/562074111.db2.gz WBLJNTBLCOXPLV-UHFFFAOYSA-N -1 3 501.569 3.812 1 5 KHBFHM CC(C)c1noc(C2CCN(c3ncnc([N-]c4ccc(S(C)(=O)=O)c(F)c4)c3[N+](=O)[O-])CC2)n1 ZINC000040865597 562081340 /nfs/dbraw/zinc/08/13/40/562081340.db2.gz PTKUOLRNYVRZEL-UHFFFAOYSA-N -1 3 505.532 3.561 1 5 KHBFHM CC(C)(C)c1noc(C2CCN(c3ncnc([N-]c4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1 ZINC000040873675 562081774 /nfs/dbraw/zinc/08/17/74/562081774.db2.gz IZXAWMFOUJIWOK-UHFFFAOYSA-N -1 3 501.569 3.596 1 5 KHBFHM CO[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)[N-]C4=O)O[C@H]1CO ZINC000043920216 562651235 /nfs/dbraw/zinc/65/12/35/562651235.db2.gz DJEHIHYFWKWDGG-RWLPBZIGSA-N -1 3 612.422 3.817 1 5 KHBFHM CO[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)[N-]C4=O)O[C@H]1CO ZINC000043920218 562651247 /nfs/dbraw/zinc/65/12/47/562651247.db2.gz DJEHIHYFWKWDGG-MGSXLIAGSA-N -1 3 612.422 3.817 1 5 KHBFHM CO[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)[N-]C4=O)O[C@H]1CO ZINC000043920220 562651231 /nfs/dbraw/zinc/65/12/31/562651231.db2.gz DJEHIHYFWKWDGG-SBLJZRRHSA-N -1 3 612.422 3.817 1 5 KHBFHM CO[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)[N-]C4=O)O[C@H]1CO ZINC000043920222 562651233 /nfs/dbraw/zinc/65/12/33/562651233.db2.gz DJEHIHYFWKWDGG-LNXVLVPNSA-N -1 3 612.422 3.817 1 5 KHBFHM COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000044031928 562651675 /nfs/dbraw/zinc/65/16/75/562651675.db2.gz SSLIGADDBHNFKQ-SFHVURJKSA-N -1 3 542.566 3.622 1 5 KHBFHM CC(C)Oc1ccccc1N1CCN(C2CCC([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000052988048 562696098 /nfs/dbraw/zinc/69/60/98/562696098.db2.gz HEEKUWDLPPDKMK-UHFFFAOYSA-N -1 3 502.637 3.794 1 5 KHBFHM C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000084653860 562746979 /nfs/dbraw/zinc/74/69/79/562746979.db2.gz VVKWJDZPQKZUNS-FWEOMDSASA-N -1 3 652.643 3.746 1 5 KHBFHM C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000084653860 562746978 /nfs/dbraw/zinc/74/69/78/562746978.db2.gz VVKWJDZPQKZUNS-FWEOMDSASA-N -1 3 652.643 3.746 1 5 KHBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(C(=O)N2CCCCCCC2)cc([N+](=O)[O-])c1 ZINC000084654212 562747212 /nfs/dbraw/zinc/74/72/12/562747212.db2.gz XQFIJNYDGGSFRL-NSOVKSMOSA-N -1 3 626.674 3.522 1 5 KHBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(C(=O)N2CCCCCCC2)cc([N+](=O)[O-])c1 ZINC000084654212 562747211 /nfs/dbraw/zinc/74/72/11/562747211.db2.gz XQFIJNYDGGSFRL-NSOVKSMOSA-N -1 3 626.674 3.522 1 5 KHBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(C(=O)N2CCCCCCCC2)cc([N+](=O)[O-])c1 ZINC000084654214 562747237 /nfs/dbraw/zinc/74/72/37/562747237.db2.gz IARQBHUZJMQJBV-VMPREFPWSA-N -1 3 640.701 3.912 1 5 KHBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(C(=O)N2CCCCCCCC2)cc([N+](=O)[O-])c1 ZINC000084654214 562747236 /nfs/dbraw/zinc/74/72/36/562747236.db2.gz IARQBHUZJMQJBV-VMPREFPWSA-N -1 3 640.701 3.912 1 5 KHBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(C(=O)N2COC[C@@H]2Cc2c[nH]c3ccccc23)cc([N+](=O)[O-])c1 ZINC000084654814 562747385 /nfs/dbraw/zinc/74/73/85/562747385.db2.gz QMZCRWROEIQWEB-LENAEUCASA-N -1 3 715.727 3.638 1 5 KHBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(C(=O)N2COC[C@@H]2Cc2c[nH]c3ccccc23)cc([N+](=O)[O-])c1 ZINC000084654814 562747384 /nfs/dbraw/zinc/74/73/84/562747384.db2.gz QMZCRWROEIQWEB-LENAEUCASA-N -1 3 715.727 3.638 1 5 KHBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(C(=O)N2COC[C@@H]2c2cc(F)c(F)c(F)c2)cc([N+](=O)[O-])c1 ZINC000084668771 562747759 /nfs/dbraw/zinc/74/77/59/562747759.db2.gz CFJWNVKGRCYIPW-LXQNXJGFSA-N -1 3 716.633 3.704 1 5 KHBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(C(=O)N2COC[C@@H]2c2cc(F)c(F)c(F)c2)cc([N+](=O)[O-])c1 ZINC000084668771 562747758 /nfs/dbraw/zinc/74/77/58/562747758.db2.gz CFJWNVKGRCYIPW-LXQNXJGFSA-N -1 3 716.633 3.704 1 5 KHBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(C(=O)N2COC[C@@H]2CC2CCCCC2)cc([N+](=O)[O-])c1 ZINC000084669204 562747910 /nfs/dbraw/zinc/74/79/10/562747910.db2.gz UWDKGKKVJBHUKJ-CHQNGUEUSA-N -1 3 682.738 3.885 1 5 KHBFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(C(=O)N2COC[C@@H]2CC2CCCCC2)cc([N+](=O)[O-])c1 ZINC000084669204 562747909 /nfs/dbraw/zinc/74/79/09/562747909.db2.gz UWDKGKKVJBHUKJ-CHQNGUEUSA-N -1 3 682.738 3.885 1 5 KHBFHM C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1)c1ccccc1 ZINC000084759199 562752822 /nfs/dbraw/zinc/75/28/22/562752822.db2.gz LYHKYPBIGLZXEJ-YMUMJAELSA-N -1 3 634.653 3.607 1 5 KHBFHM C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1)c1ccccc1 ZINC000084759199 562752821 /nfs/dbraw/zinc/75/28/21/562752821.db2.gz LYHKYPBIGLZXEJ-YMUMJAELSA-N -1 3 634.653 3.607 1 5 KHBFHM COc1cc(O)c2c(=O)c3ccc([O-])c(O[C@@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@@H]4O)c3n(C)c2c1 ZINC000086041836 571794269 /nfs/dbraw/zinc/79/42/69/571794269.db2.gz VMABFFUJXPHEJX-VSGBNLITSA-N -1 3 531.517 3.870 1 5 endogenous,in-man KHBFHM COc1cc(O)c2c(=O)c3ccc([O-])c(O[C@@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@H]4O)c3n(C)c2c1 ZINC000086041839 571794221 /nfs/dbraw/zinc/79/42/21/571794221.db2.gz VMABFFUJXPHEJX-IZLXSDGUSA-N -1 3 531.517 3.870 1 5 endogenous,in-man KHBFHM COc1cc(O)c2c(=O)c3ccc([O-])c(O[C@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@@H]4O)c3n(C)c2c1 ZINC000086041842 571794374 /nfs/dbraw/zinc/79/43/74/571794374.db2.gz VMABFFUJXPHEJX-WUFINQPMSA-N -1 3 531.517 3.870 1 5 endogenous,in-man KHBFHM COc1cc(O)c2c(=O)c3ccc([O-])c(O[C@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@H]4O)c3n(C)c2c1 ZINC000086041845 571794287 /nfs/dbraw/zinc/79/42/87/571794287.db2.gz VMABFFUJXPHEJX-NSOVKSMOSA-N -1 3 531.517 3.870 1 5 endogenous,in-man KHBFHM COc1c(Oc2ccc([N+](=O)[O-])cc2)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)C(=O)[O-] ZINC000095544111 562757630 /nfs/dbraw/zinc/75/76/30/562757630.db2.gz RMKOYBNBFOLFFT-WQOCECMFSA-N -1 3 814.805 3.841 1 5 KHBFHM CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H]([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000101090411 562809124 /nfs/dbraw/zinc/80/91/24/562809124.db2.gz HEEKUWDLPPDKMK-MEMLXQNLSA-N -1 3 502.637 3.794 1 5 KHBFHM CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H]([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000101090446 562809144 /nfs/dbraw/zinc/80/91/44/562809144.db2.gz HEEKUWDLPPDKMK-OYRHEFFESA-N -1 3 502.637 3.794 1 5 KHBFHM CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc([N-]c3ccc(S(C)(=O)=O)cc3)c1[N+](=O)[O-])C2 ZINC000103232127 562818314 /nfs/dbraw/zinc/81/83/14/562818314.db2.gz MWXSWPJHOYXOHF-FVQHAEBGSA-N -1 3 519.580 3.841 1 5 KHBFHM CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@H](Nc1ncnc([N-]c3ccc(S(C)(=O)=O)cc3)c1[N+](=O)[O-])C2 ZINC000103232138 562818355 /nfs/dbraw/zinc/81/83/55/562818355.db2.gz IAPZCCMSLGUWJE-OSYLJGHBSA-N -1 3 518.596 3.874 1 5 KHBFHM NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C2 ZINC000103257802 562820953 /nfs/dbraw/zinc/82/09/53/562820953.db2.gz KBGOGNLLHWKIHU-UHFFFAOYSA-N -1 3 516.517 3.567 1 5 KHBFHM COc1ccc(NC(=O)N2CCc3c(sc([N-]C(=O)c4ccc([N+](=O)[O-])s4)c3C(N)=O)C2)cc1 ZINC000103257816 562820986 /nfs/dbraw/zinc/82/09/86/562820986.db2.gz HDXZVALCXUUYAO-UHFFFAOYSA-N -1 3 501.546 3.668 1 5 KHBFHM NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccc(F)cc1)C2 ZINC000103257822 562820991 /nfs/dbraw/zinc/82/09/91/562820991.db2.gz QAXSDZPHOSUWIW-UHFFFAOYSA-N -1 3 505.578 3.963 1 5 KHBFHM NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccc([N+](=O)[O-])cc1)C2 ZINC000103257828 562820996 /nfs/dbraw/zinc/82/09/96/562820996.db2.gz KQRLCBPQCDHLMU-UHFFFAOYSA-N -1 3 532.585 3.732 1 5 KHBFHM NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)NCc1ccccc1)C2 ZINC000103257831 562820960 /nfs/dbraw/zinc/82/09/60/562820960.db2.gz LIGDOCSYDXUCGW-UHFFFAOYSA-N -1 3 501.615 3.502 1 5 KHBFHM NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(S(=O)(=O)c1ccc(Br)cc1)C2 ZINC000103257840 562820950 /nfs/dbraw/zinc/82/09/50/562820950.db2.gz BNMPYMXTXANAEJ-UHFFFAOYSA-N -1 3 571.456 3.579 1 5 KHBFHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cn(CCO)c3c4cccnc4c(O)cc3c2=O)cc1 ZINC000103289418 562824014 /nfs/dbraw/zinc/82/40/14/562824014.db2.gz WZDDMLRASPVSML-UHFFFAOYSA-N -1 3 544.589 3.609 1 5 KHBFHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c(O)cc4c3=O)cc2)cc1 ZINC000103290672 562824157 /nfs/dbraw/zinc/82/41/57/562824157.db2.gz HHNBLPQNIKQTHQ-UHFFFAOYSA-N -1 3 544.589 3.609 1 5 KHBFHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c(O)cc4c3=O)cc2)c1 ZINC000103290675 562824141 /nfs/dbraw/zinc/82/41/41/562824141.db2.gz KQPKICUWNNARCL-UHFFFAOYSA-N -1 3 558.616 3.918 1 5 KHBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@H]1O ZINC000139795562 562832800 /nfs/dbraw/zinc/83/28/00/562832800.db2.gz DWXJZYOAYLKQST-GPLUJQLSSA-N -1 3 596.461 3.849 1 5 KHBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@@H](O)[C@@H]1O ZINC000169349271 562862495 /nfs/dbraw/zinc/86/24/95/562862495.db2.gz DWXJZYOAYLKQST-LDLGCBMHSA-N -1 3 596.461 3.849 1 5 KHBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@H](O)[C@@H]1O ZINC000253638509 562882452 /nfs/dbraw/zinc/88/24/52/562882452.db2.gz LEHQLDQOIPATGT-CEADGFMTSA-N -1 3 578.471 3.552 1 5 KHBFHM O=C1[N-]C(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253638514 562882473 /nfs/dbraw/zinc/88/24/73/562882473.db2.gz LEHQLDQOIPATGT-XXRAGHFFSA-N -1 3 578.471 3.552 1 5 KHBFHM