smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 ZINC000014128166 561736929 /nfs/dbraw/zinc/73/69/29/561736929.db2.gz BBTZZVJOQCCAOR-DLFZDVPBSA-N 0 3 516.767 6.553 10 30 KKEEHN COc1cc(Nc2c(C#N)ncc3cc(OCCCN4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000100614176 554432622 /nfs/dbraw/zinc/43/26/22/554432622.db2.gz PICKMQXYAMDEPF-UHFFFAOYSA-N 0 3 530.456 5.190 10 30 KKEEHN COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5nc5c4CCCC5)ccc3C2=O)cc1 ZINC000103248550 562820040 /nfs/dbraw/zinc/82/00/40/562820040.db2.gz CBIYVBDPTVOIOY-XTCLZLMSSA-N 0 3 562.710 7.832 10 30 KKEEHN N#CC(CCN1CCC(C(=O)OCCOc2ccccc2)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 ZINC000004216093 561694378 /nfs/dbraw/zinc/69/43/78/561694378.db2.gz KISQOVVPIHYLRD-UHFFFAOYSA-N 0 3 544.695 6.542 10 30 in-man KKEEHN COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097974535 553968517 /nfs/dbraw/zinc/96/85/17/553968517.db2.gz PYRVCWBKTIQJDJ-CEXSRUIHSA-N 0 3 744.826 6.820 10 30 KKEEHN CCCCCCCCCC(=O)OC1(c2ccc(Br)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 ZINC000008214507 561705185 /nfs/dbraw/zinc/70/51/85/561705185.db2.gz ZINCPWWBSRSXBH-UHFFFAOYSA-N 0 3 574.575 8.226 10 30 in-man KKEEHN C=CCOC(=O)Nc1ccc2c(c1)nc1cc(NC(=O)OCC=C)ccc1c2NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 ZINC000072130456 553641755 /nfs/dbraw/zinc/64/17/55/553641755.db2.gz RNBKZAUVHZDVGB-HRHHFINDSA-N 0 3 661.785 5.111 10 30 in-vitro KKEEHN c1ccc(N=C2C=CC(=C(c3ccc(Nc4ccccc4)cc3)c3ccc(Nc4ccccc4)cc3)C=C2)cc1 ZINC000031622262 553861519 /nfs/dbraw/zinc/86/15/19/553861519.db2.gz MIIMIZNJMPQNKO-UHFFFAOYSA-N 0 3 515.660 9.874 10 30 in-vitro KKEEHN CCN1CCC[C@@H](/N=C2\C[C@@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1 ZINC000027083684 561835670 /nfs/dbraw/zinc/83/56/70/561835670.db2.gz YAYGKGUWCYVNQE-MWNAQAALSA-N 0 3 518.872 6.202 10 30 KKEEHN CCN1CCC[C@@H](/N=C2\C[C@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1 ZINC000040477047 562077476 /nfs/dbraw/zinc/07/74/76/562077476.db2.gz YAYGKGUWCYVNQE-YXFSHEQISA-N 0 3 518.872 6.202 10 30 KKEEHN CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=Nc2ccccc2[C@H]1CC(=O)NCc1ccccc1 ZINC000049769853 562677910 /nfs/dbraw/zinc/67/79/10/562677910.db2.gz IOVUWPHJDGHLAZ-PGUFJCEWSA-N 0 3 631.821 8.211 10 30 KKEEHN CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=Nc2ccccc2[C@@H]1CC(=O)NCc1ccccc1 ZINC000049769855 562677924 /nfs/dbraw/zinc/67/79/24/562677924.db2.gz IOVUWPHJDGHLAZ-DHUJRADRSA-N 0 3 631.821 8.211 10 30 KKEEHN C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccnc2ccc(OC)cc21 ZINC000096908734 562799441 /nfs/dbraw/zinc/79/94/41/562799441.db2.gz CBYOYRDTFFPIRX-FGTKMHLOSA-N 0 3 650.977 8.479 10 30 KKEEHN CCN1CCC[C@H](/N=C2\C[C@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1 ZINC000040477045 562077340 /nfs/dbraw/zinc/07/73/40/562077340.db2.gz YAYGKGUWCYVNQE-KJOYSZJISA-N 0 3 518.872 6.202 10 30 KKEEHN CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101086292 562809078 /nfs/dbraw/zinc/80/90/78/562809078.db2.gz VPXVPJQOPRBXPO-UHFFFAOYSA-N 0 3 632.890 6.267 10 30 in-vivo KKEEHN C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3)cc([C@H](C)[C@H](C)CCCCC)cc1OC2(C)C ZINC000004213921 561694201 /nfs/dbraw/zinc/69/42/01/561694201.db2.gz MCVPMHDADNVRKF-KAYWLYCHSA-N 0 3 548.812 7.442 10 30 in-man KKEEHN COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097974532 553968445 /nfs/dbraw/zinc/96/84/45/553968445.db2.gz UNOTXUFIWPRZJX-GBIXHSDWSA-N 0 3 744.826 6.820 10 30 KKEEHN C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3)cc([C@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000011681450 561709708 /nfs/dbraw/zinc/70/97/08/561709708.db2.gz MCVPMHDADNVRKF-RRPNLBNLSA-N 0 3 548.812 7.442 10 30 in-man KKEEHN CCN1CCC[C@H](/N=C2\C[C@@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1 ZINC000027083690 561835643 /nfs/dbraw/zinc/83/56/43/561835643.db2.gz YAYGKGUWCYVNQE-WPNWEIQWSA-N 0 3 518.872 6.202 10 30 KKEEHN C=CCOC(=O)Nc1ccc2c(c1)nc1cc(NC(=O)OCC=C)ccc1c2NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 ZINC000072130455 553641738 /nfs/dbraw/zinc/64/17/38/553641738.db2.gz RNBKZAUVHZDVGB-WWDWLDGVSA-N 0 3 661.785 5.111 10 30 in-vitro KKEEHN C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3)cc([C@@H](C)[C@H](C)CCCCC)cc1OC2(C)C ZINC000011681457 561709728 /nfs/dbraw/zinc/70/97/28/561709728.db2.gz MCVPMHDADNVRKF-SXOMAYOGSA-N 0 3 548.812 7.442 10 30 in-man KKEEHN C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3)cc([C@@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000011681465 561709763 /nfs/dbraw/zinc/70/97/63/561709763.db2.gz MCVPMHDADNVRKF-SVBPBHIXSA-N 0 3 548.812 7.442 10 30 in-man KKEEHN COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5nc5c4CCCC5)ccc3C2=O)cc1OC ZINC000103248540 562820067 /nfs/dbraw/zinc/82/00/67/562820067.db2.gz VSPGZOQDCVJWLW-YYADALCUSA-N 0 3 592.736 7.841 10 30 KKEEHN C=CCOC(=O)Nc1ccc2c(c1)nc1cc(NC(=O)OCC=C)ccc1c2NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000072130457 553641716 /nfs/dbraw/zinc/64/17/16/553641716.db2.gz RNBKZAUVHZDVGB-VWYPKUQYSA-N 0 3 661.785 5.111 10 30 in-vitro KKEEHN COc1cc(Nc2cc(C#N)nc3cc(OCCCN4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000070471839 562716370 /nfs/dbraw/zinc/71/63/70/562716370.db2.gz ALUXPRDJABOEAG-UHFFFAOYSA-N 0 3 530.456 5.190 10 30 KKEEHN C=CCOC(=O)Nc1ccc2c(c1)nc1cc(NC(=O)OCC=C)ccc1c2NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21 ZINC000072130458 553641770 /nfs/dbraw/zinc/64/17/70/553641770.db2.gz RNBKZAUVHZDVGB-FEVNIDIWSA-N 0 3 661.785 5.111 10 30 in-vitro KKEEHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccnc2ccc(OC)cc21 ZINC000096908735 562799435 /nfs/dbraw/zinc/79/94/35/562799435.db2.gz CBYOYRDTFFPIRX-VBPRNXJISA-N 0 3 650.977 8.479 10 30 KKEEHN