smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)CN(CCc1ccccc1)C(=O)CN(C(=O)CNCCc1ccc(O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000003930602 561687415 /nfs/dbraw/zinc/68/74/15/561687415.db2.gz JAOKSQLUELFTBL-UHFFFAOYSA-N 0 3 564.686 3.781 10 0 KHAEHN N[C@@H](CCCCNS(=O)(=O)c1ccccc1F)C(=O)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000003933526 561688084 /nfs/dbraw/zinc/68/80/84/561688084.db2.gz ALVGMHQSSHZIGN-AYRHNUGRSA-N 0 3 542.652 3.593 10 0 KHAEHN Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)CO ZINC000003982572 552424801 /nfs/dbraw/zinc/42/48/01/552424801.db2.gz SLEPDNKZXLVSOH-HKWSIXNMSA-N 0 3 583.795 3.720 10 0 in-vitro KHAEHN CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCSC3)cc2F)CC1 ZINC000004393125 561694741 /nfs/dbraw/zinc/69/47/41/561694741.db2.gz XEMTYGFOVBXDLG-JOCHJYFZSA-N 0 3 534.698 3.884 10 0 KHAEHN CN1CCCN(c2ccc(C(=O)Nc3cc(C(=O)[O-])ccc3CNc3cccc(C(N)=[NH2+])c3)cc2)CC1 ZINC000006717042 561702975 /nfs/dbraw/zinc/70/29/75/561702975.db2.gz OLXNMGAZOATHQI-UHFFFAOYSA-N 0 3 500.603 3.675 10 0 KHAEHN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1 ZINC000009673551 553294126 /nfs/dbraw/zinc/29/41/26/553294126.db2.gz YATGIYPWGUZWLK-UHFFFAOYSA-N 0 3 520.637 3.806 10 0 KHAEHN CN(CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)Cc1ccccc1 ZINC000009673552 553294082 /nfs/dbraw/zinc/29/40/82/553294082.db2.gz LIUJOVQCJSBEPX-UHFFFAOYSA-N 0 3 508.626 3.663 10 0 KHAEHN CC(C)OCCCn1c2nnc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2c2ccccc2c1=O ZINC000009831631 553309769 /nfs/dbraw/zinc/30/97/69/553309769.db2.gz HCZRIRUYMXMVKV-UHFFFAOYSA-N 0 3 530.673 3.573 10 0 KHAEHN CCCN(CCC)CCCNC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000009841416 553311116 /nfs/dbraw/zinc/31/11/16/553311116.db2.gz ZXGSOYNVAXVDFW-UHFFFAOYSA-N 0 3 530.529 3.540 10 0 KHAEHN O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(CN2CCC[C@@H](c3ccccc3)CC2)[nH]c1=O ZINC000012281138 553356371 /nfs/dbraw/zinc/35/63/71/553356371.db2.gz QBZXSMVHZAYYIU-RUZDIDTESA-N 0 3 506.691 3.910 10 0 KHAEHN O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(CN2CCC[C@H](c3ccccc3)CC2)[nH]c1=O ZINC000012281139 553356251 /nfs/dbraw/zinc/35/62/51/553356251.db2.gz QBZXSMVHZAYYIU-VWLOTQADSA-N 0 3 506.691 3.910 10 0 KHAEHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729657 553487073 /nfs/dbraw/zinc/48/70/73/553487073.db2.gz SOXHAZMSVKFCCX-UHFFFAOYSA-N 0 3 515.603 3.711 10 0 KHAEHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731478 553487137 /nfs/dbraw/zinc/48/71/37/553487137.db2.gz JFWDMTVVHZINBR-UHFFFAOYSA-N 0 3 504.616 3.879 10 0 KHAEHN CN1CCC(N2CCN(C(=O)[C@@H]3C[C@@H](Sc4ccc(F)cc4)CN3Cc3cccc(F)c3)CC2)CC1 ZINC000015003561 553525149 /nfs/dbraw/zinc/52/51/49/553525149.db2.gz DRWXYEVSZOOCLD-SXOMAYOGSA-N 0 3 514.686 3.938 10 0 KHAEHN Cc1ccc(Cn2c3nnc(CCC(=O)N4CCN(C5CCCCC5)CC4)n3c3ccccc3c2=O)cc1 ZINC000020378204 553643586 /nfs/dbraw/zinc/64/35/86/553643586.db2.gz DREDPWUNOYKQSG-UHFFFAOYSA-N 0 3 512.658 3.810 10 0 KHAEHN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1 ZINC000020378227 553643546 /nfs/dbraw/zinc/64/35/46/553643546.db2.gz DKKVVVVSGKSGGI-UHFFFAOYSA-N 0 3 516.621 3.641 10 0 KHAEHN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)N1CCN(C2CCCCC2)CC1 ZINC000020378279 553643599 /nfs/dbraw/zinc/64/35/99/553643599.db2.gz OFLHJOLZVQVMHA-UHFFFAOYSA-N 0 3 512.658 3.696 10 0 KHAEHN CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccs1 ZINC000020507854 553668043 /nfs/dbraw/zinc/66/80/43/553668043.db2.gz FMAOXRKINRGCOS-SVBPBHIXSA-N 0 3 502.684 3.983 10 0 KHAEHN CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)[C@H]1c1cccs1 ZINC000020507856 553668119 /nfs/dbraw/zinc/66/81/19/553668119.db2.gz FMAOXRKINRGCOS-RRPNLBNLSA-N 0 3 502.684 3.983 10 0 KHAEHN CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccs1 ZINC000020507859 553668113 /nfs/dbraw/zinc/66/81/13/553668113.db2.gz FMAOXRKINRGCOS-SXOMAYOGSA-N 0 3 502.684 3.983 10 0 KHAEHN CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)[C@H]1c1cccs1 ZINC000020507862 553667980 /nfs/dbraw/zinc/66/79/80/553667980.db2.gz FMAOXRKINRGCOS-KAYWLYCHSA-N 0 3 502.684 3.983 10 0 KHAEHN COc1cc(CNC(=O)CC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2N2CCOCC2)cc(OC)c1 ZINC000020598272 553677208 /nfs/dbraw/zinc/67/72/08/553677208.db2.gz KWWJASRDHIZUAG-WNCULLNHSA-N 0 3 516.082 3.977 10 0 KHAEHN CCCOc1c(Br)cc(Br)cc1CNCCc1ccc(S(N)(=O)=O)cc1 ZINC000020929754 553704451 /nfs/dbraw/zinc/70/44/51/553704451.db2.gz NNSFJFUXTOWQPS-UHFFFAOYSA-N 0 3 506.260 3.980 10 0 KHAEHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1ccccc1Cl ZINC000036069276 554166118 /nfs/dbraw/zinc/16/61/18/554166118.db2.gz RAOUGDGPIAWQRK-UHFFFAOYSA-N 0 3 535.092 3.930 10 0 KHAEHN C[C@H](O)C[NH2+]C(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O ZINC000043640942 562650430 /nfs/dbraw/zinc/65/04/30/562650430.db2.gz AYBCFPXLXOLPIZ-KDYSTLNUSA-N 0 3 567.694 3.637 10 0 KHAEHN C[C@H](O)C[NH2+]C(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000043640942 562650429 /nfs/dbraw/zinc/65/04/29/562650429.db2.gz AYBCFPXLXOLPIZ-KDYSTLNUSA-N 0 3 567.694 3.637 10 0 KHAEHN CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 ZINC000049722662 562672347 /nfs/dbraw/zinc/67/23/47/562672347.db2.gz FYHKPZFIVNTTHR-ZZWVMVCISA-N 0 3 552.474 3.742 10 0 KHAEHN c1cn(-c2ccc(Oc3nnnn3[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NCc3ccc(-c4ccccc4)cc3)cc2)cn1 ZINC000067899015 554535531 /nfs/dbraw/zinc/53/55/31/554535531.db2.gz YZZNFRQPPKFKHA-YVHASNINSA-N 0 3 521.581 3.815 10 0 biogenic KHAEHN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)Nc1ccc2ccccc2c1 ZINC000071788434 553638857 /nfs/dbraw/zinc/63/88/57/553638857.db2.gz HPENHHPPSCNZGA-BJPINVTDSA-N 0 3 603.764 3.620 10 0 KHAEHN CC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)CO)c1C ZINC000072130040 553640904 /nfs/dbraw/zinc/64/09/04/553640904.db2.gz PDWBTEQIUJJWJF-VOULMWPJSA-N 0 3 625.832 3.940 10 0 in-vitro KHAEHN CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@H]42)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN1[C@H]42 ZINC000095543572 553703094 /nfs/dbraw/zinc/70/30/94/553703094.db2.gz QZRIMAMDGWAHPQ-ATPAGDLWSA-N 0 3 794.902 3.997 10 0 biogenic KHAEHN COc1cc(CN2C[C@H](Sc3ncccn3)C[C@H]2C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc2c1OCO2 ZINC000100961480 554542393 /nfs/dbraw/zinc/54/23/93/554542393.db2.gz XUHSXQLZVNMOEG-XWHBCDNOSA-N 0 3 591.778 3.918 10 0 KHAEHN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN4CCCC[C@H]4CC)C3)c21 ZINC000101328952 554730314 /nfs/dbraw/zinc/73/03/14/554730314.db2.gz YWFGWDLYNUINLD-IFMALSPDSA-N 0 3 583.593 3.530 10 0 KHAEHN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN4CCCC[C@@H]4CC)C3)c21 ZINC000101328956 554730248 /nfs/dbraw/zinc/73/02/48/554730248.db2.gz YWFGWDLYNUINLD-IRLDBZIGSA-N 0 3 583.593 3.530 10 0 KHAEHN Cc1cccc(N2CCN(CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4CC(C)C)C[C@@H]2C)c1 ZINC000101533220 554795169 /nfs/dbraw/zinc/79/51/69/554795169.db2.gz TUXXSMGMHNRNTQ-DEOSSOPVSA-N 0 3 543.716 3.658 10 0 KHAEHN Cc1cccc(N2CCN(CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4CC(C)C)C[C@H]2C)c1 ZINC000103658189 555461343 /nfs/dbraw/zinc/46/13/43/555461343.db2.gz TUXXSMGMHNRNTQ-XMMPIXPASA-N 0 3 543.716 3.658 10 0 KHAEHN CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5C)cn3)nc2n1C1CCCC1 ZINC000118592881 562830470 /nfs/dbraw/zinc/83/04/70/562830470.db2.gz FIMQVRFSGKERNW-PZJWPPBQSA-N 0 3 502.623 3.586 10 0 KHAEHN COc1cc(N)c(-c2nnn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)n2)cc1OC ZINC000139968099 571454355 /nfs/dbraw/zinc/45/43/55/571454355.db2.gz AXPBUYJDGMRABC-UHFFFAOYSA-N 0 3 516.602 3.547 10 0 KHAEHN CCCCN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245234350 562881368 /nfs/dbraw/zinc/88/13/68/562881368.db2.gz AKWHLMBRLCAGNW-HGQALCJKSA-N 0 3 543.108 3.610 10 0 KHAEHN CCCCN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245234351 562881372 /nfs/dbraw/zinc/88/13/72/562881372.db2.gz AKWHLMBRLCAGNW-LNRIAWFQSA-N 0 3 543.108 3.610 10 0 KHAEHN CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245234352 562881378 /nfs/dbraw/zinc/88/13/78/562881378.db2.gz AKWHLMBRLCAGNW-OEZIKMGYSA-N 0 3 543.108 3.610 10 0 KHAEHN CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245234353 562881384 /nfs/dbraw/zinc/88/13/84/562881384.db2.gz AKWHLMBRLCAGNW-YVXTWPRQSA-N 0 3 543.108 3.610 10 0 KHAEHN CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000245235816 562881432 /nfs/dbraw/zinc/88/14/32/562881432.db2.gz OFQCJOWGUWVXET-AMDBNHCTSA-N 0 3 568.784 3.780 10 0 KHAEHN CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000245235817 562881439 /nfs/dbraw/zinc/88/14/39/562881439.db2.gz OFQCJOWGUWVXET-AOGVWITGSA-N 0 3 568.784 3.780 10 0 KHAEHN CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000245235818 562881434 /nfs/dbraw/zinc/88/14/34/562881434.db2.gz OFQCJOWGUWVXET-FYDRZDGNSA-N 0 3 568.784 3.780 10 0 KHAEHN CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000245235819 562881411 /nfs/dbraw/zinc/88/14/11/562881411.db2.gz OFQCJOWGUWVXET-GWLLIRFYSA-N 0 3 568.784 3.780 10 0 KHAEHN CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000250052984 562881667 /nfs/dbraw/zinc/88/16/67/562881667.db2.gz XWSRFSZMLJUCLK-DOMIEJOPSA-N 0 3 536.717 3.690 10 0 KHAEHN CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000250052989 562881671 /nfs/dbraw/zinc/88/16/71/562881671.db2.gz XWSRFSZMLJUCLK-MKOCCIKRSA-N 0 3 536.717 3.690 10 0 KHAEHN CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000250052994 562881680 /nfs/dbraw/zinc/88/16/80/562881680.db2.gz XWSRFSZMLJUCLK-NRRUCQAHSA-N 0 3 536.717 3.690 10 0 KHAEHN CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000250052997 562881677 /nfs/dbraw/zinc/88/16/77/562881677.db2.gz XWSRFSZMLJUCLK-SWNCPKDISA-N 0 3 536.717 3.690 10 0 KHAEHN