smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)[C@@H](NC(=O)C1CC[NH+](C)CC1)CC(C)(C)O2 ZINC000216924447 274131774 /nfs/dbraw/zinc/13/17/74/274131774.db2.gz PMPKRCCGFQVBIR-INIZCTEOSA-N 1 0 332.444 2.755 40 70 EFIBRO S=C(NC1CC1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21 ZINC000217531093 474144151 /nfs/dbraw/zinc/14/41/51/474144151.db2.gz PGSDIRMFGYBOJM-BURFUSLBSA-N 1 0 331.529 2.918 40 70 EFIBRO C[NH+]1CCC(CC(=O)Nc2ccccc2C(=O)N2CCCC2)CC1 ZINC000216894386 536337016 /nfs/dbraw/zinc/33/70/16/536337016.db2.gz OWXPMAZQLLMHJG-UHFFFAOYSA-N 1 0 329.444 2.593 40 70 EFIBRO CCOc1ccc(CNC(=O)CC2CC[NH+](C)CC2)cc1OCC ZINC000216898368 241221238 /nfs/dbraw/zinc/22/12/38/241221238.db2.gz IXQYCRDQWTXMDI-UHFFFAOYSA-N 1 0 334.460 2.832 40 70 EFIBRO C[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)C1 ZINC000216909991 536362446 /nfs/dbraw/zinc/36/24/46/536362446.db2.gz WDXSVKRFYJABSF-OAHLLOKOSA-N 1 0 329.444 2.593 40 70 EFIBRO CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216894618 241217982 /nfs/dbraw/zinc/21/79/82/241217982.db2.gz RFPRIANAUHOBAH-CQSZACIVSA-N 1 0 331.460 2.885 40 70 EFIBRO Cc1nccn1-c1ccc(CNC(=O)CC2CC[NH+](C)CC2)cc1 ZINC000216901244 241220671 /nfs/dbraw/zinc/22/06/71/241220671.db2.gz ZSGJQNISKMJRJO-UHFFFAOYSA-N 1 0 326.444 2.529 40 70 EFIBRO CC(C)(C)C(=O)N1CCC(C[NH2+][C@@]2(CO)CCc3ccccc32)CC1 ZINC000160898132 473188271 /nfs/dbraw/zinc/18/82/71/473188271.db2.gz SMOIIICRRVAXRV-OAQYLSRUSA-N 1 0 344.499 2.695 40 70 EFIBRO CC(C)(C)C(=O)N1CCC(C[NH2+][C@]2(CO)CCc3ccccc32)CC1 ZINC000160898009 473188276 /nfs/dbraw/zinc/18/82/76/473188276.db2.gz SMOIIICRRVAXRV-NRFANRHFSA-N 1 0 344.499 2.695 40 70 EFIBRO CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCC1CC[NH+](C)CC1 ZINC000216947343 535817916 /nfs/dbraw/zinc/81/79/16/535817916.db2.gz ZGJDGASEDHAOMT-GOSISDBHSA-N 1 0 334.460 2.701 40 70 EFIBRO CC[NH+]1CCN(c2ccccc2NC2CCC3(CC2)OCCO3)CC1 ZINC000161115318 473208523 /nfs/dbraw/zinc/20/85/23/473208523.db2.gz PUPBROYMRPGYOJ-UHFFFAOYSA-N 1 0 345.487 2.926 40 70 EFIBRO CN(C)C(=O)OCC[N@@H+]1C[C@@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000159505386 473034538 /nfs/dbraw/zinc/03/45/38/473034538.db2.gz RZKOSDXVBAWACS-UONOGXRCSA-N 1 0 346.349 2.511 40 70 EFIBRO C[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)C1 ZINC000216910022 536382278 /nfs/dbraw/zinc/38/22/78/536382278.db2.gz WDXSVKRFYJABSF-HNNXBMFYSA-N 1 0 329.444 2.593 40 70 EFIBRO COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216918565 564033970 /nfs/dbraw/zinc/03/39/70/564033970.db2.gz ILEKHUFRXVKNSA-BBRMVZONSA-N 1 0 332.444 2.755 40 70 EFIBRO Cc1nccn1-c1ccccc1CNC(=O)CC1CC[NH+](C)CC1 ZINC000216901144 241221006 /nfs/dbraw/zinc/22/10/06/241221006.db2.gz GFLNZSLQHQLHMG-UHFFFAOYSA-N 1 0 326.444 2.529 40 70 EFIBRO CC[C@@H](Oc1ccccc1OC)C(=O)NCCC1CC[NH+](C)CC1 ZINC000217033755 241232134 /nfs/dbraw/zinc/23/21/34/241232134.db2.gz FBVHCVRQHMPTEP-MRXNPFEDSA-N 1 0 334.460 2.701 40 70 EFIBRO CCCCNC(=O)c1ccccc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216895944 241217226 /nfs/dbraw/zinc/21/72/26/241217226.db2.gz ZUAROOKLABUNQG-UHFFFAOYSA-N 1 0 331.460 2.887 40 70 EFIBRO C[N@@H+]1CCC[C@H](C(=O)Nc2ccc(I)cc2)C1 ZINC000216782332 277073174 /nfs/dbraw/zinc/07/31/74/277073174.db2.gz JTQGFGDLQIZZAD-JTQLQIEISA-N 1 0 344.196 2.572 40 70 EFIBRO COC(=O)c1c(NC(=O)C2CC[NH+](C)CC2)sc2c1CCCC2 ZINC000216920565 277417838 /nfs/dbraw/zinc/41/78/38/277417838.db2.gz WUKJLHPHIDASDI-UHFFFAOYSA-N 1 0 336.457 2.694 40 70 EFIBRO C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)CC1 ZINC000216921035 536334204 /nfs/dbraw/zinc/33/42/04/536334204.db2.gz FPZQVGUSGTZMTI-UHFFFAOYSA-N 1 0 343.471 2.983 40 70 EFIBRO CCOc1ccc(CCC(=O)NC2CC[NH+](C)CC2)cc1OCC ZINC000217020948 241231345 /nfs/dbraw/zinc/23/13/45/241231345.db2.gz PHUSBBFUQLUITK-UHFFFAOYSA-N 1 0 334.460 2.627 40 70 EFIBRO O=S(=O)(c1cccc(F)c1F)N1CCC[C@H]([NH+]2CCCC2)CC1 ZINC000160123399 225343020 /nfs/dbraw/zinc/34/30/20/225343020.db2.gz CUPOINXGKCIIGM-ZDUSSCGKSA-N 1 0 344.427 2.604 40 70 EFIBRO COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CC[NH+](C)CC1 ZINC000216924497 564034023 /nfs/dbraw/zinc/03/40/23/564034023.db2.gz SDUWKAHLBOHNLB-INIZCTEOSA-N 1 0 332.444 2.755 40 70 EFIBRO CC(C)CNC(=O)c1ccccc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216894495 241217648 /nfs/dbraw/zinc/21/76/48/241217648.db2.gz UNTZJHKTXFORSN-UHFFFAOYSA-N 1 0 331.460 2.743 40 70 EFIBRO CN(C)C(=O)OCC[N@@H+]1C[C@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000159505265 473034484 /nfs/dbraw/zinc/03/44/84/473034484.db2.gz RZKOSDXVBAWACS-ZIAGYGMSSA-N 1 0 346.349 2.511 40 70 EFIBRO C[NH+]1CCC(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)CC1 ZINC000216897108 536336341 /nfs/dbraw/zinc/33/63/41/536336341.db2.gz YIXBNMFDOBFHLO-UHFFFAOYSA-N 1 0 331.460 2.885 40 70 EFIBRO Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCC[N@@H+](C)C2)CC1 ZINC000216908700 241220526 /nfs/dbraw/zinc/22/05/26/241220526.db2.gz CTTXOUQOKNGJLH-HNNXBMFYSA-N 1 0 335.879 2.639 40 70 EFIBRO COc1cccc(N2CCC[C@@H]([NH2+]C3CCC4(CC3)OCCO4)C2)c1 ZINC000161507444 473240725 /nfs/dbraw/zinc/24/07/25/473240725.db2.gz RGBHBWPWKZMSDZ-QGZVFWFLSA-N 1 0 346.471 2.939 40 70 EFIBRO COc1ccc2c(c1)[C@H](NC(=O)C1CC[NH+](C)CC1)CC(C)(C)O2 ZINC000216924469 564034017 /nfs/dbraw/zinc/03/40/17/564034017.db2.gz PMPKRCCGFQVBIR-MRXNPFEDSA-N 1 0 332.444 2.755 40 70 EFIBRO CC[C@H](C)NC(=O)c1ccccc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216894651 241218085 /nfs/dbraw/zinc/21/80/85/241218085.db2.gz RFPRIANAUHOBAH-AWEZNQCLSA-N 1 0 331.460 2.885 40 70 EFIBRO Cc1ccc(NC(=O)CC2CC[NH+](C)CC2)cc1N1CCCC1=O ZINC000216904607 241219407 /nfs/dbraw/zinc/21/94/07/241219407.db2.gz IVNRTILZXGCDCS-UHFFFAOYSA-N 1 0 329.444 2.792 40 70 EFIBRO Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CCC[N@@H+](C)C2)CC1 ZINC000216908671 241220887 /nfs/dbraw/zinc/22/08/87/241220887.db2.gz CTTXOUQOKNGJLH-OAHLLOKOSA-N 1 0 335.879 2.639 40 70 EFIBRO O=S(=O)(c1cccc(F)c1F)N1CCC[C@@H]([NH+]2CCCC2)CC1 ZINC000160123542 225343086 /nfs/dbraw/zinc/34/30/86/225343086.db2.gz CUPOINXGKCIIGM-CYBMUJFWSA-N 1 0 344.427 2.604 40 70 EFIBRO CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCC1CC[NH+](C)CC1 ZINC000216947362 536046652 /nfs/dbraw/zinc/04/66/52/536046652.db2.gz ZGJDGASEDHAOMT-SFHVURJKSA-N 1 0 334.460 2.701 40 70 EFIBRO C[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)C1 ZINC000216910049 536362204 /nfs/dbraw/zinc/36/22/04/536362204.db2.gz UYTYNZIKQZMPPD-MRXNPFEDSA-N 1 0 343.471 2.983 40 70 EFIBRO C[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)C1 ZINC000216910079 536382135 /nfs/dbraw/zinc/38/21/35/536382135.db2.gz UYTYNZIKQZMPPD-INIZCTEOSA-N 1 0 343.471 2.983 40 70 EFIBRO C[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(I)cc2)C1 ZINC000216782287 564033900 /nfs/dbraw/zinc/03/39/00/564033900.db2.gz JTQGFGDLQIZZAD-SNVBAGLBSA-N 1 0 344.196 2.572 40 70 EFIBRO FC(F)(F)COc1ncccc1C[NH2+]C1CCC2(CC1)OCCO2 ZINC000161271983 473222620 /nfs/dbraw/zinc/22/26/20/473222620.db2.gz VJBBMRYURKPCSK-UHFFFAOYSA-N 1 0 346.349 2.798 40 70 EFIBRO COc1ccccc1N1CCC[C@H]([NH2+]C2CCC(NC(C)=O)CC2)C1 ZINC000161508871 473240922 /nfs/dbraw/zinc/24/09/22/473240922.db2.gz CXEOODGWJIBTBQ-ABHNRTSZSA-N 1 0 345.487 2.701 40 70 EFIBRO CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCC1CC[NH+](C)CC1 ZINC000217027605 535818197 /nfs/dbraw/zinc/81/81/97/535818197.db2.gz FCUPATMZYYKDBK-GOSISDBHSA-N 1 0 334.460 2.701 40 70 EFIBRO C[NH+]1CCC(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)CC1 ZINC000216896425 536336757 /nfs/dbraw/zinc/33/67/57/536336757.db2.gz SRSDSYAMPJHIKD-UHFFFAOYSA-N 1 0 343.471 2.983 40 70 EFIBRO COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216918540 564033979 /nfs/dbraw/zinc/03/39/79/564033979.db2.gz ILEKHUFRXVKNSA-CZUORRHYSA-N 1 0 332.444 2.755 40 70 EFIBRO COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216918512 564033988 /nfs/dbraw/zinc/03/39/88/564033988.db2.gz ILEKHUFRXVKNSA-CJNGLKHVSA-N 1 0 332.444 2.755 40 70 EFIBRO COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216918594 564033990 /nfs/dbraw/zinc/03/39/90/564033990.db2.gz ILEKHUFRXVKNSA-XJKSGUPXSA-N 1 0 332.444 2.755 40 70 EFIBRO COc1cc(CNC(=O)CC2CC[NH+](C)CC2)ccc1OC(C)C ZINC000216898425 241219909 /nfs/dbraw/zinc/21/99/09/241219909.db2.gz OMFKBCBLXSCFCI-UHFFFAOYSA-N 1 0 334.460 2.831 40 70 EFIBRO COc1ccc(CSCC(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000216929861 241224699 /nfs/dbraw/zinc/22/46/99/241224699.db2.gz JVJIPHPVPNBEGE-UHFFFAOYSA-N 1 0 336.501 2.777 40 70 EFIBRO COc1ccccc1N1CCC[C@@H]([NH2+]C2CCC(NC(C)=O)CC2)C1 ZINC000161508743 473240827 /nfs/dbraw/zinc/24/08/27/473240827.db2.gz CXEOODGWJIBTBQ-DAWZGUTISA-N 1 0 345.487 2.701 40 70 EFIBRO C[NH+]1CCC(CCNS(=O)(=O)Cc2c(F)cccc2Cl)CC1 ZINC000216948612 241227547 /nfs/dbraw/zinc/22/75/47/241227547.db2.gz WOSBQCGCMASIRZ-UHFFFAOYSA-N 1 0 348.871 2.630 40 70 EFIBRO CC[C@H](Oc1ccccc1OC)C(=O)NCCC1CC[NH+](C)CC1 ZINC000217033788 241233708 /nfs/dbraw/zinc/23/37/08/241233708.db2.gz FBVHCVRQHMPTEP-INIZCTEOSA-N 1 0 334.460 2.701 40 70 EFIBRO COc1cccc(N2CCC[C@H]([NH2+]C3CCC4(CC3)OCCO4)C2)c1 ZINC000161507300 473240866 /nfs/dbraw/zinc/24/08/66/473240866.db2.gz RGBHBWPWKZMSDZ-KRWDZBQOSA-N 1 0 346.471 2.939 40 70 EFIBRO COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CC[NH+](C)CC1 ZINC000216924522 277441571 /nfs/dbraw/zinc/44/15/71/277441571.db2.gz SDUWKAHLBOHNLB-MRXNPFEDSA-N 1 0 332.444 2.755 40 70 EFIBRO CCN(CC)C(=O)c1ccccc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216900287 535485620 /nfs/dbraw/zinc/48/56/20/535485620.db2.gz COOLPAOSJBHWKL-UHFFFAOYSA-N 1 0 331.460 2.839 40 70 EFIBRO CC[C@H](Oc1cccc(OC)c1)C(=O)NCCC1CC[NH+](C)CC1 ZINC000217027645 536047957 /nfs/dbraw/zinc/04/79/57/536047957.db2.gz FCUPATMZYYKDBK-SFHVURJKSA-N 1 0 334.460 2.701 40 70 EFIBRO