smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2F)nn1 ZINC000216687373 241204880 /nfs/dbraw/zinc/20/48/80/241204880.db2.gz XUXFPNGJZMCXAU-OAHLLOKOSA-N 0 0 336.392 1.686 40 70 EDIBRN CCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl ZINC000216873547 535413785 /nfs/dbraw/zinc/41/37/85/535413785.db2.gz LXDBNSQTJRBCLJ-UHFFFAOYSA-N 0 0 345.852 1.026 40 70 EDIBRN COCCN1C(=O)CS[C@H]1c1cn(Cc2ccc(C)cc2)nn1 ZINC000216686995 241204212 /nfs/dbraw/zinc/20/42/12/241204212.db2.gz VLZVKWYUFBNNOX-INIZCTEOSA-N 0 0 332.429 1.855 40 70 EDIBRN COC(=O)c1ccc(Cn2cc([C@H]3SCC(=O)N3C)nn2)cc1 ZINC000216752414 241209114 /nfs/dbraw/zinc/20/91/14/241209114.db2.gz KRQWODDZTVICLS-CQSZACIVSA-N 0 0 332.385 1.317 40 70 EDIBRN COc1ccccc1-c1nnc([C@H]2CCCN(S(C)(=O)=O)C2)o1 ZINC000216650307 241200475 /nfs/dbraw/zinc/20/04/75/241200475.db2.gz OMCYIOWKVHWFFQ-NSHDSACASA-N 0 0 337.401 1.884 40 70 EDIBRN COCCN1C(=O)CS[C@H]1c1cn(Cc2ccc(F)cc2)nn1 ZINC000216687513 241204630 /nfs/dbraw/zinc/20/46/30/241204630.db2.gz ZKDDOQTUKNBDRN-HNNXBMFYSA-N 0 0 336.392 1.686 40 70 EDIBRN Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000217489197 443057509 /nfs/dbraw/zinc/05/75/09/443057509.db2.gz YKPNOQFLEPGHCY-UHFFFAOYSA-N 0 0 332.425 1.898 40 70 EDIBRN CC(C)c1cc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[nH]n1 ZINC000217713032 535359123 /nfs/dbraw/zinc/35/91/23/535359123.db2.gz RIKLHWJVPPHCPR-QWHCGFSZSA-N 0 0 326.400 1.954 40 70 EDIBRN CCS(=O)(=O)N1CCC[C@@H](c2nnc(-c3cncnc3C)o2)C1 ZINC000216659084 241203387 /nfs/dbraw/zinc/20/33/87/241203387.db2.gz QFINTZUDZXKUAS-LLVKDONJSA-N 0 0 337.405 1.364 40 70 EDIBRN COCCN1C(=O)CS[C@@H]1c1cn(Cc2cccc(F)c2)nn1 ZINC000216688911 241204595 /nfs/dbraw/zinc/20/45/95/241204595.db2.gz AWADRAQFNATZIL-OAHLLOKOSA-N 0 0 336.392 1.686 40 70 EDIBRN COC(=O)c1cccc(Cn2cc([C@@H]3SCC(=O)N3C)nn2)c1 ZINC000216752255 241209025 /nfs/dbraw/zinc/20/90/25/241209025.db2.gz FIFORYUCPSHEKB-AWEZNQCLSA-N 0 0 332.385 1.317 40 70 EDIBRN COc1ccc(Nc2cc(N3CCN(C)CC3)ncn2)cc1OC ZINC000216847633 241216370 /nfs/dbraw/zinc/21/63/70/241216370.db2.gz UYIVZAHITKTHBP-UHFFFAOYSA-N 0 0 329.404 1.989 40 70 EDIBRN COCCN1C(=O)CS[C@H]1c1cn(Cc2cccc(C)c2)nn1 ZINC000216686886 241204936 /nfs/dbraw/zinc/20/49/36/241204936.db2.gz LSGBSLIQJCFLOR-INIZCTEOSA-N 0 0 332.429 1.855 40 70 EDIBRN O=C(c1ccsc1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217618348 241263455 /nfs/dbraw/zinc/26/34/55/241263455.db2.gz SSHKERAGMDUIJI-UHFFFAOYSA-N 0 0 330.413 1.573 40 70 EDIBRN COCCN1C(=O)CS[C@H]1c1cn(Cc2cccc(OC)c2)nn1 ZINC000216687627 241204068 /nfs/dbraw/zinc/20/40/68/241204068.db2.gz RYRBMXUKOJQNRS-INIZCTEOSA-N 0 0 348.428 1.555 40 70 EDIBRN COC(=O)c1ccccc1Nc1cc(N2CCN(C)CC2)ncn1 ZINC000216847796 241214813 /nfs/dbraw/zinc/21/48/13/241214813.db2.gz OMINLDHHMRKUCI-UHFFFAOYSA-N 0 0 327.388 1.759 40 70 EDIBRN COc1ccc(-c2nnc([C@@H]3CCCN(S(C)(=O)=O)C3)o2)cc1 ZINC000216654807 241204805 /nfs/dbraw/zinc/20/48/05/241204805.db2.gz JNGQIYIGGNGEKS-GFCCVEGCSA-N 0 0 337.401 1.884 40 70 EDIBRN CN(c1ccccc1C(=O)Nc1ccccc1C(N)=O)S(C)(=O)=O ZINC000218340316 443058337 /nfs/dbraw/zinc/05/83/37/443058337.db2.gz XDSUGDTTYWBSNW-UHFFFAOYSA-N 0 0 347.396 1.434 40 70 EDIBRN Cc1csc(C(=O)N2CCc3cnc(N4CCOCC4)nc3C2)c1 ZINC000217618872 241262160 /nfs/dbraw/zinc/26/21/60/241262160.db2.gz ZELQLZXYVWFBTL-UHFFFAOYSA-N 0 0 344.440 1.882 40 70 EDIBRN COCCN1C(=O)CS[C@@H]1c1cn(Cc2ccc(C)cc2)nn1 ZINC000216686949 241204657 /nfs/dbraw/zinc/20/46/57/241204657.db2.gz VLZVKWYUFBNNOX-MRXNPFEDSA-N 0 0 332.429 1.855 40 70 EDIBRN O=C(c1cccc(F)c1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217622612 241262667 /nfs/dbraw/zinc/26/26/67/241262667.db2.gz CDCWMWGWPIMGEX-UHFFFAOYSA-N 0 0 342.374 1.651 40 70 EDIBRN O=C(Nc1ccccc1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217624042 241263043 /nfs/dbraw/zinc/26/30/43/241263043.db2.gz RDLRBNFSNPPPOM-UHFFFAOYSA-N 0 0 339.399 1.903 40 70 EDIBRN CCS(=O)(=O)N1CCC[C@H](c2nnc(-c3cncnc3C)o2)C1 ZINC000216659127 241204568 /nfs/dbraw/zinc/20/45/68/241204568.db2.gz QFINTZUDZXKUAS-NSHDSACASA-N 0 0 337.405 1.364 40 70 EDIBRN Cn1cccc1[C@@H](O)CCNS(=O)(=O)c1ccc2c(c1)CCO2 ZINC000217944484 241286294 /nfs/dbraw/zinc/28/62/94/241286294.db2.gz FRBZCRLLAWQSMD-HNNXBMFYSA-N 0 0 336.413 1.362 40 70 EDIBRN Cc1ccccc1C(=O)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217618559 241262410 /nfs/dbraw/zinc/26/24/10/241262410.db2.gz LAJFQFDIIWJLPN-UHFFFAOYSA-N 0 0 338.411 1.820 40 70 EDIBRN COCCNC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C ZINC000216890670 241217184 /nfs/dbraw/zinc/21/71/84/241217184.db2.gz BTZZLAIOUVGCTA-UHFFFAOYSA-N 0 0 346.408 1.868 40 70 EDIBRN CCN1C(=O)CS[C@@H]1c1cn(Cc2ccc(C(=O)OC)cc2)nn1 ZINC000216754289 535433556 /nfs/dbraw/zinc/43/35/56/535433556.db2.gz VAGGPFWXVWLWAO-OAHLLOKOSA-N 0 0 346.412 1.707 40 70 EDIBRN COCCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2C)nn1 ZINC000216686776 241203739 /nfs/dbraw/zinc/20/37/39/241203739.db2.gz KWSMJNHLISSRKA-INIZCTEOSA-N 0 0 332.429 1.855 40 70 EDIBRN COCc1nnc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)s1 ZINC000218370925 241317854 /nfs/dbraw/zinc/31/78/54/241317854.db2.gz NDHLTTRRSUHGFI-AOOOYVTPSA-N 0 0 337.409 1.116 40 70 EDIBRN COCCN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2OC)nn1 ZINC000216688016 241203531 /nfs/dbraw/zinc/20/35/31/241203531.db2.gz ZFJGQMLSGDRTNB-MRXNPFEDSA-N 0 0 348.428 1.555 40 70 EDIBRN Cc1noc(C)c1C(=O)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217622043 241262927 /nfs/dbraw/zinc/26/29/27/241262927.db2.gz LCXOXVMRBXRVIQ-UHFFFAOYSA-N 0 0 343.387 1.117 40 70 EDIBRN COc1ccc(OC)c(Nc2cc(N3CCN(C)CC3)ncn2)c1 ZINC000216847592 241215453 /nfs/dbraw/zinc/21/54/53/241215453.db2.gz AYCDGBDFUZOUOZ-UHFFFAOYSA-N 0 0 329.404 1.989 40 70 EDIBRN Cc1ccc(C)n1CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000217719229 241269961 /nfs/dbraw/zinc/26/99/61/241269961.db2.gz QIGYKIMDJSTNRW-JKSUJKDBSA-N 0 0 325.412 1.913 40 70 EDIBRN CCCc1nnc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)s1 ZINC000217985780 241290460 /nfs/dbraw/zinc/29/04/60/241290460.db2.gz CXDOHKMVBDVGCB-PHIMTYICSA-N 0 0 335.437 1.922 40 70 EDIBRN CC(C)c1cc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)n(C)n1 ZINC000217892797 535359440 /nfs/dbraw/zinc/35/94/40/535359440.db2.gz SIFYNLUTIIQCOB-UONOGXRCSA-N 0 0 340.427 1.965 40 70 EDIBRN Cc1ccc(C(=O)NC(C)C)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216853363 241215420 /nfs/dbraw/zinc/21/54/20/241215420.db2.gz FNMXLDWETPHPLM-UHFFFAOYSA-N 0 0 339.461 1.069 40 70 EDIBRN COCCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2OC)nn1 ZINC000216688057 241203512 /nfs/dbraw/zinc/20/35/12/241203512.db2.gz ZFJGQMLSGDRTNB-INIZCTEOSA-N 0 0 348.428 1.555 40 70 EDIBRN O=C(CC1CCCC1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217618457 241263271 /nfs/dbraw/zinc/26/32/71/241263271.db2.gz PWUGNFYRVJBGKB-UHFFFAOYSA-N 0 0 330.432 1.778 40 70 EDIBRN CCN1C(=O)CS[C@@H]1c1cn(Cc2cccc(C(=O)OC)c2)nn1 ZINC000216754167 535433340 /nfs/dbraw/zinc/43/33/40/535433340.db2.gz LOOHPXKAUJZTOC-OAHLLOKOSA-N 0 0 346.412 1.707 40 70 EDIBRN CCS(=O)(=O)N1CCC[C@H](c2nnc(-c3cnc(C)nc3)o2)C1 ZINC000216656935 241204166 /nfs/dbraw/zinc/20/41/66/241204166.db2.gz FSQTYDYHCZUIDL-NSHDSACASA-N 0 0 337.405 1.364 40 70 EDIBRN O=C(/C=C/c1ccco1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217618670 241262425 /nfs/dbraw/zinc/26/24/25/241262425.db2.gz VRPWRJKNQQJKKX-ONEGZZNKSA-N 0 0 340.383 1.504 40 70 EDIBRN COC(=O)c1cccc(Cn2cc([C@H]3SCC(=O)N3C)nn2)c1 ZINC000216752296 241208763 /nfs/dbraw/zinc/20/87/63/241208763.db2.gz FIFORYUCPSHEKB-CQSZACIVSA-N 0 0 332.385 1.317 40 70 EDIBRN COc1cccc(-c2nnc([C@@H]3CCCN(S(C)(=O)=O)C3)o2)c1 ZINC000216652482 537070262 /nfs/dbraw/zinc/07/02/62/537070262.db2.gz IICGHAPEHYESSD-GFCCVEGCSA-N 0 0 337.401 1.884 40 70 EDIBRN Cc1noc(C)c1CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000217585202 241260372 /nfs/dbraw/zinc/26/03/72/241260372.db2.gz LRWNFKZMODPSKP-UONOGXRCSA-N 0 0 327.384 1.642 40 70 EDIBRN CCN1C(=O)CS[C@H]1c1cn(Cc2ccc(C(=O)OC)cc2)nn1 ZINC000216754342 535433694 /nfs/dbraw/zinc/43/36/94/535433694.db2.gz VAGGPFWXVWLWAO-HNNXBMFYSA-N 0 0 346.412 1.707 40 70 EDIBRN Cc1noc(C)c1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 ZINC000217548147 241256905 /nfs/dbraw/zinc/25/69/05/241256905.db2.gz SFPIUGXABHDBCI-QWHCGFSZSA-N 0 0 349.412 1.261 40 70 EDIBRN COCCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2F)nn1 ZINC000216687410 241204015 /nfs/dbraw/zinc/20/40/15/241204015.db2.gz XUXFPNGJZMCXAU-HNNXBMFYSA-N 0 0 336.392 1.686 40 70 EDIBRN COCCN1C(=O)CS[C@H]1c1cn(Cc2cccc(F)c2)nn1 ZINC000216688956 241205147 /nfs/dbraw/zinc/20/51/47/241205147.db2.gz AWADRAQFNATZIL-HNNXBMFYSA-N 0 0 336.392 1.686 40 70 EDIBRN O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2nc3ccccc3c(=O)[nH]2)C1 ZINC000217563645 241258888 /nfs/dbraw/zinc/25/88/88/241258888.db2.gz LTQWZVKMMYOFHQ-UONOGXRCSA-N 0 0 348.406 1.704 40 70 EDIBRN COC(=O)c1ccc(Cn2cc([C@@H]3SCC(=O)N3C)nn2)cc1 ZINC000216752367 241208726 /nfs/dbraw/zinc/20/87/26/241208726.db2.gz KRQWODDZTVICLS-AWEZNQCLSA-N 0 0 332.385 1.317 40 70 EDIBRN CCS(=O)(=O)N1CCC[C@@H](c2nnc(-c3cnc(C)nc3)o2)C1 ZINC000216656888 241205102 /nfs/dbraw/zinc/20/51/02/241205102.db2.gz FSQTYDYHCZUIDL-LLVKDONJSA-N 0 0 337.405 1.364 40 70 EDIBRN COCCN1C(=O)CS[C@H]1c1cn(Cc2ccc(OC)cc2)nn1 ZINC000216688163 241204915 /nfs/dbraw/zinc/20/49/15/241204915.db2.gz ARNUXXBXHRNTMG-INIZCTEOSA-N 0 0 348.428 1.555 40 70 EDIBRN