smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2cccc(C)c2)cc1 ZINC000216805711 557156221 /nfs/dbraw/zinc/15/62/21/557156221.db2.gz QZSBVOFUDQGEPV-UHFFFAOYSA-N 0 3 429.586 2.705 40 70 IFIBHN CN1CCC(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1 ZINC000216824796 557156761 /nfs/dbraw/zinc/15/67/61/557156761.db2.gz XTXWRBFHAHZIPO-CYBMUJFWSA-N 0 3 434.389 2.605 40 70 IFIBHN Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)NC1CC[NH+](C)CC1 ZINC000216836705 557156885 /nfs/dbraw/zinc/15/68/85/557156885.db2.gz JTFAFMYITFLGMW-UHFFFAOYSA-N 0 3 435.521 2.524 40 70 IFIBHN CN1CCN(CCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)CC1 ZINC000217010205 557166501 /nfs/dbraw/zinc/16/65/01/557166501.db2.gz WBQMVMMHMAUQIM-UHFFFAOYSA-N 0 3 426.399 2.879 40 70 IFIBHN Cc1ccc(CN(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000216801423 557155927 /nfs/dbraw/zinc/15/59/27/557155927.db2.gz QYGJSYWXVKLTCX-UHFFFAOYSA-N 0 3 429.586 2.705 40 70 IFIBHN CN1CCC(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000216798758 557155973 /nfs/dbraw/zinc/15/59/73/557155973.db2.gz GWSGWNVRQCIPOP-UHFFFAOYSA-N 0 3 435.977 2.741 40 70 IFIBHN Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCN(C)CC2)c(C)c1 ZINC000216819651 557156351 /nfs/dbraw/zinc/15/63/51/557156351.db2.gz HNZOPFFWXFZQFX-QFIPXVFZSA-N 0 3 443.613 2.712 40 70 IFIBHN Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccc(F)cc2)cc1 ZINC000216804607 557156360 /nfs/dbraw/zinc/15/63/60/557156360.db2.gz JZROGSCKNPQCOZ-UHFFFAOYSA-N 0 3 433.549 2.535 40 70 IFIBHN CCN(c1ccc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1)S(C)(=O)=O ZINC000216949523 557164992 /nfs/dbraw/zinc/16/49/92/557164992.db2.gz GEPVXARXGSLLGD-UHFFFAOYSA-N 0 3 445.585 2.876 40 70 IFIBHN CN1CCC(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1 ZINC000216840981 557157429 /nfs/dbraw/zinc/15/74/29/557157429.db2.gz RITBWAYZYKPFET-UHFFFAOYSA-N 0 3 441.597 2.971 40 70 IFIBHN COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(C)CC2)cc1OC ZINC000216921108 557162514 /nfs/dbraw/zinc/16/25/14/557162514.db2.gz MRHGCQQQALYULN-UHFFFAOYSA-N 0 3 425.529 2.957 40 70 IFIBHN CCc1ccccc1N(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000216933570 557162774 /nfs/dbraw/zinc/16/27/74/557162774.db2.gz FSNOKFAKFITGAX-UHFFFAOYSA-N 0 3 429.586 2.963 40 70 IFIBHN COc1ccc(N(CC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000216935335 557163528 /nfs/dbraw/zinc/16/35/28/557163528.db2.gz DJVHKXIBHTXWRT-UHFFFAOYSA-N 0 3 447.557 2.573 40 70 IFIBHN Cc1cc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)ccc1NS(C)(=O)=O ZINC000216944667 557164665 /nfs/dbraw/zinc/16/46/65/557164665.db2.gz OSLLZWFGDCRWPK-UHFFFAOYSA-N 0 3 431.558 2.770 40 70 IFIBHN Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)cc2)cc1C ZINC000216831416 557156594 /nfs/dbraw/zinc/15/65/94/557156594.db2.gz MLIOZTHYACAFOH-UHFFFAOYSA-N 0 3 431.558 2.693 40 70 IFIBHN Cc1ccc(N(CC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000216934298 557163175 /nfs/dbraw/zinc/16/31/75/557163175.db2.gz OWCIUTVRLXRQMG-UHFFFAOYSA-N 0 3 445.585 2.550 40 70 IFIBHN CN1CCC(Oc2ccc(NC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)CC1 ZINC000216935763 557163606 /nfs/dbraw/zinc/16/36/06/557163606.db2.gz YJSKYRKVPXSWEY-UHFFFAOYSA-N 0 3 435.521 2.703 40 70 IFIBHN Cc1c(NS(C)(=O)=O)cccc1C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000216944200 557164708 /nfs/dbraw/zinc/16/47/08/557164708.db2.gz XJSUKHHLBYIMQN-UHFFFAOYSA-N 0 3 431.558 2.770 40 70 IFIBHN Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCN(C)CC2)c(C)c1 ZINC000216819692 557156254 /nfs/dbraw/zinc/15/62/54/557156254.db2.gz HNZOPFFWXFZQFX-JOCHJYFZSA-N 0 3 443.613 2.712 40 70 IFIBHN Cc1cccc(N(CC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)c1 ZINC000216934178 557163027 /nfs/dbraw/zinc/16/30/27/557163027.db2.gz AWNDVCOMNDNBTE-UHFFFAOYSA-N 0 3 431.558 2.873 40 70 IFIBHN CN1CCN(CCCNC(=O)C2CCN(Cc3cccc(Cl)c3Cl)CC2)CC1 ZINC000217030185 557167273 /nfs/dbraw/zinc/16/72/73/557167273.db2.gz KNSBKVRWGAAXET-UHFFFAOYSA-N 0 3 427.420 2.959 40 70 IFIBHN CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)C2CCCCC2)cc1 ZINC000216814674 557156236 /nfs/dbraw/zinc/15/62/36/557156236.db2.gz ASTNRAKLVTVFEY-UHFFFAOYSA-N 0 3 437.606 2.619 40 70 IFIBHN COC(=O)c1ccc(CS(=O)(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217018043 557166835 /nfs/dbraw/zinc/16/68/35/557166835.db2.gz LEVHMKBZZRDALE-UHFFFAOYSA-N 0 3 432.542 2.566 40 70 IFIBHN Cc1ccccc1N(CC(=O)NCc1ccc(OC2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000216934074 557163167 /nfs/dbraw/zinc/16/31/67/557163167.db2.gz AGIORECQYZCPIP-UHFFFAOYSA-N 0 3 445.585 2.550 40 70 IFIBHN COc1cccc(N(CC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)c1 ZINC000216935245 557163555 /nfs/dbraw/zinc/16/35/55/557163555.db2.gz QWMWRUYGYNENMP-UHFFFAOYSA-N 0 3 447.557 2.573 40 70 IFIBHN Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)cc2)c1 ZINC000216831715 557156996 /nfs/dbraw/zinc/15/69/96/557156996.db2.gz YYXJXPFROOKDRD-UHFFFAOYSA-N 0 3 431.558 2.693 40 70 IFIBHN CN1CCC(Oc2ccc(NC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)CC1 ZINC000216935896 557163486 /nfs/dbraw/zinc/16/34/86/557163486.db2.gz SRQOXBRVUZUMPI-UHFFFAOYSA-N 0 3 435.521 2.703 40 70 IFIBHN Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)c(C)c2)cc1 ZINC000216834962 557156966 /nfs/dbraw/zinc/15/69/66/557156966.db2.gz GNMMLLYNWRNVCF-UHFFFAOYSA-N 0 3 431.558 2.693 40 70 IFIBHN CCOc1ccc(N(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000216933746 557163209 /nfs/dbraw/zinc/16/32/09/557163209.db2.gz BOUWUGPYYYDMSH-UHFFFAOYSA-N 0 3 445.585 2.799 40 70 IFIBHN C[C@H](C(=O)NC1CCN(C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000216937452 557163786 /nfs/dbraw/zinc/16/37/86/557163786.db2.gz VEZGVJUSCDGNBM-QGZVFWFLSA-N 0 3 431.558 2.844 40 70 IFIBHN CN1CCC(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)CC1 ZINC000216938980 557163983 /nfs/dbraw/zinc/16/39/83/557163983.db2.gz AJSKLBVBHMZPOP-UHFFFAOYSA-N 0 3 428.769 2.623 40 70 IFIBHN CCS(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216942276 557164580 /nfs/dbraw/zinc/16/45/80/557164580.db2.gz CRTYHRWVLPUFDP-UHFFFAOYSA-N 0 3 445.585 2.876 40 70 IFIBHN CN1CCC(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1 ZINC000216824832 557156728 /nfs/dbraw/zinc/15/67/28/557156728.db2.gz XTXWRBFHAHZIPO-ZDUSSCGKSA-N 0 3 434.389 2.605 40 70 IFIBHN C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NC2CCN(C)CC2)cc1)c1ccccc1 ZINC000216839377 557157418 /nfs/dbraw/zinc/15/74/18/557157418.db2.gz YONVINXZXQUBOF-GOSISDBHSA-N 0 3 429.586 2.869 40 70 IFIBHN Cc1ccccc1N(CC(=O)Nc1ccc(OC2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000216934049 557163059 /nfs/dbraw/zinc/16/30/59/557163059.db2.gz PNWIFUOCRHNPGP-UHFFFAOYSA-N 0 3 431.558 2.873 40 70 IFIBHN CCOc1ccccc1N(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000216933720 557163179 /nfs/dbraw/zinc/16/31/79/557163179.db2.gz OZIWZUJMBKUOFR-UHFFFAOYSA-N 0 3 445.585 2.799 40 70 IFIBHN C[C@@H](C(=O)NC1CCN(C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000216937432 557163932 /nfs/dbraw/zinc/16/39/32/557163932.db2.gz VEZGVJUSCDGNBM-KRWDZBQOSA-N 0 3 431.558 2.844 40 70 IFIBHN C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NC2CCN(C)CC2)cc1)c1ccccc1 ZINC000216839408 557157423 /nfs/dbraw/zinc/15/74/23/557157423.db2.gz YONVINXZXQUBOF-SFHVURJKSA-N 0 3 429.586 2.869 40 70 IFIBHN COc1ccccc1N(CC(=O)Nc1ccc(OC2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000216937806 557163844 /nfs/dbraw/zinc/16/38/44/557163844.db2.gz HJDMCKOUCJIMQE-UHFFFAOYSA-N 0 3 447.557 2.573 40 70 IFIBHN COc1ccc(C)cc1N(CC(=O)NC1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000216933847 557163037 /nfs/dbraw/zinc/16/30/37/557163037.db2.gz FBQMAMFBNLGYEP-UHFFFAOYSA-N 0 3 445.585 2.718 40 70 IFIBHN Cc1cccc(N(CC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)c1 ZINC000216934209 557163083 /nfs/dbraw/zinc/16/30/83/557163083.db2.gz AWCRKONZUKCIIF-UHFFFAOYSA-N 0 3 445.585 2.550 40 70 IFIBHN CCS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216945274 557164946 /nfs/dbraw/zinc/16/49/46/557164946.db2.gz MEJYUJKKIGHWKN-UHFFFAOYSA-N 0 3 431.558 2.851 40 70 IFIBHN CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC3CC[NH+](C)CC3)cc2)ccc1OC ZINC000216949840 557165410 /nfs/dbraw/zinc/16/54/10/557165410.db2.gz KFVCNOHITHRVHS-UHFFFAOYSA-N 0 3 447.557 2.719 40 70 IFIBHN C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2Cl)CC1 ZINC000216837980 557157420 /nfs/dbraw/zinc/15/74/20/557157420.db2.gz XBLLOYVWEMMWTK-UHFFFAOYSA-N 0 3 437.949 2.730 40 70 IFIBHN CN1CCC(Oc2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)CC1 ZINC000216938016 557163967 /nfs/dbraw/zinc/16/39/67/557163967.db2.gz KUGXQORXBRLFBH-UHFFFAOYSA-N 0 3 435.521 2.703 40 70 IFIBHN Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)cc2)c1 ZINC000216832004 557157014 /nfs/dbraw/zinc/15/70/14/557157014.db2.gz ZHBORCXYNOANFK-UHFFFAOYSA-N 0 3 431.558 2.693 40 70 IFIBHN C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)CC1 ZINC000216832290 557157044 /nfs/dbraw/zinc/15/70/44/557157044.db2.gz ZVXIDWHIEGTAFL-UHFFFAOYSA-N 0 3 437.949 2.730 40 70 IFIBHN Cc1ccc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1NS(C)(=O)=O ZINC000216944434 557164548 /nfs/dbraw/zinc/16/45/48/557164548.db2.gz NAXDCLSOTPTONS-UHFFFAOYSA-N 0 3 431.558 2.770 40 70 IFIBHN Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccccc2F)cc1 ZINC000216803339 557156270 /nfs/dbraw/zinc/15/62/70/557156270.db2.gz CVQFUUXYMBOJLR-UHFFFAOYSA-N 0 3 433.549 2.535 40 70 IFIBHN