smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCC(=O)O[C@H](c1ccccn1)C(F)(F)F ZINC000160464924 261215239 /nfs/dbraw/zinc/21/52/39/261215239.db2.gz MDZFNTIXKNLMQP-CYBMUJFWSA-N 0 0 289.297 4.199 20 70 CIIDRN Cc1ccc([C@H](C)N(C)C(=O)c2ccc(C(C)C)nc2)cc1 ZINC000161116352 260857773 /nfs/dbraw/zinc/85/77/73/260857773.db2.gz SZEUEOYRUGBOPV-HNNXBMFYSA-N 0 0 296.414 4.347 20 70 CIIDRN C[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCc2sccc21 ZINC000160191183 260948433 /nfs/dbraw/zinc/94/84/33/260948433.db2.gz HWEPLKOIEIQJQD-CZUORRHYSA-N 0 0 299.439 4.121 20 70 CIIDRN CN(C)c1ccccc1NCc1cccc(Cl)c1F ZINC000161377777 260972335 /nfs/dbraw/zinc/97/23/35/260972335.db2.gz WMJZMDSVNRSQBL-UHFFFAOYSA-N 0 0 278.758 4.157 20 70 CIIDRN Cc1cccc(C(=O)N2c3ccccc3CC[C@H]2C)c1F ZINC000161413167 260972727 /nfs/dbraw/zinc/97/27/27/260972727.db2.gz LUVXNKZLSOLHDO-CYBMUJFWSA-N 0 0 283.346 4.116 20 70 CIIDRN CCc1noc(C)c1CNc1ccc(C(C)C)cc1 ZINC000159365575 261185254 /nfs/dbraw/zinc/18/52/54/261185254.db2.gz XWGRNDCCOMYTRY-UHFFFAOYSA-N 0 0 258.365 4.281 20 70 CIIDRN CCc1noc(C)c1CNc1c(C)cccc1OC(F)F ZINC000159429213 261186103 /nfs/dbraw/zinc/18/61/03/261186103.db2.gz QDCKAQIIQZJWGR-UHFFFAOYSA-N 0 0 296.317 4.067 20 70 CIIDRN CC(C)c1ncc(C(=O)N2CCC[C@@H]2C2CCCC2)s1 ZINC000159562722 261188834 /nfs/dbraw/zinc/18/88/34/261188834.db2.gz ZWGZBBLYODJSDK-CYBMUJFWSA-N 0 0 292.448 4.061 20 70 CIIDRN C[C@H]1CSc2ccccc2N(C(=O)c2cccs2)C1 ZINC000159654985 261191037 /nfs/dbraw/zinc/19/10/37/261191037.db2.gz SWFJYNPMOYKOPK-LLVKDONJSA-N 0 0 289.425 4.137 20 70 CIIDRN CCc1noc(C)c1CSCc1ccc(Cl)nc1 ZINC000160029939 261202100 /nfs/dbraw/zinc/20/21/00/261202100.db2.gz PVUKVOZYQVLMHP-UHFFFAOYSA-N 0 0 282.796 4.027 20 70 CIIDRN Cc1cccc([C@H](NC(=O)CCC(C)C)c2ccccn2)c1 ZINC000160004281 261202251 /nfs/dbraw/zinc/20/22/51/261202251.db2.gz MCKFAPKQNLIDJA-IBGZPJMESA-N 0 0 296.414 4.032 20 70 CIIDRN CCc1ccccc1NC(=O)C(C)(C)c1ccc(OC)cc1 ZINC000160438071 261214152 /nfs/dbraw/zinc/21/41/52/261214152.db2.gz XOUIWUJYFMCYOD-UHFFFAOYSA-N 0 0 297.398 4.174 20 70 CIIDRN C[C@@H]1CCN(C(=O)Nc2cccc(C(F)F)c2)C[C@@H]1C ZINC000160854015 261229147 /nfs/dbraw/zinc/22/91/47/261229147.db2.gz UJNFYJBWRNZDHH-MNOVXSKESA-N 0 0 282.334 4.134 20 70 CIIDRN CO[C@H](C(=O)Nc1ccccc1C(C)C)c1ccccc1 ZINC000161324548 261244654 /nfs/dbraw/zinc/24/46/54/261244654.db2.gz IQDHZNBGYIVUML-KRWDZBQOSA-N 0 0 283.371 4.136 20 70 CIIDRN c1csc(CN(Cc2csc(C3CC3)n2)C2CC2)c1 ZINC000161368574 261245570 /nfs/dbraw/zinc/24/55/70/261245570.db2.gz LXTHFOXZPRRBND-UHFFFAOYSA-N 0 0 290.457 4.247 20 70 CIIDRN CC[C@@H](NC(=O)[C@H](C)CC1CCCC1)c1c(C)noc1C ZINC000160768540 264260900 /nfs/dbraw/zinc/26/09/00/264260900.db2.gz SBTITFPXWOAOHK-IAQYHMDHSA-N 0 0 292.423 4.075 20 70 CIIDRN Cc1ccc(NCc2noc(C3CCCCC3)n2)c(F)c1 ZINC000161075715 264265345 /nfs/dbraw/zinc/26/53/45/264265345.db2.gz RFSQWSMERWVECG-UHFFFAOYSA-N 0 0 289.354 4.177 20 70 CIIDRN CC(C)c1nccc(N[C@@H]2CCCc3sccc32)n1 ZINC000161071433 264265707 /nfs/dbraw/zinc/26/57/07/264265707.db2.gz KFTIWXTVDVAWSV-GFCCVEGCSA-N 0 0 273.405 4.151 20 70 CIIDRN Cc1cc(C(=O)N2CCC[C@@]3(CC=CCC3)C2)ccc1F ZINC000217197636 267486095 /nfs/dbraw/zinc/48/60/95/267486095.db2.gz HKFVKBOPRWGEOO-SFHVURJKSA-N 0 0 287.378 4.097 20 70 CIIDRN Cc1cccc(NC(=O)[C@H](C)c2c(F)cccc2F)c1C ZINC000160712357 327975902 /nfs/dbraw/zinc/97/59/02/327975902.db2.gz GXNQZTHOVZXWMO-GFCCVEGCSA-N 0 0 289.325 4.324 20 70 CIIDRN Cc1cc(C(=O)N2[C@H](C)C[C@@H](c3ccccc3)[C@@H]2C)oc1C ZINC000160850052 328088642 /nfs/dbraw/zinc/08/86/42/328088642.db2.gz QZHMYSDGHDTLLE-JKIFEVAISA-N 0 0 297.398 4.303 20 70 CIIDRN Cc1ccsc1[C@H]1C[C@H]1c1nc(C(C)(C)C)no1 ZINC000160896295 328093256 /nfs/dbraw/zinc/09/32/56/328093256.db2.gz HJYVPIJVAWSHHE-VHSXEESVSA-N 0 0 262.378 4.008 20 70 CIIDRN CC[C@]1(C)C[C@H]1C(=O)N(C)[C@@H](C)c1cc2ccccc2o1 ZINC000160930400 328095370 /nfs/dbraw/zinc/09/53/70/328095370.db2.gz ZEVYNDSYFOZKSX-XAYKYTGQSA-N 0 0 285.387 4.388 20 70 CIIDRN CC[C@@H]1CCCC[C@@H]1N(C)C(=O)c1cc(C(C)(C)C)on1 ZINC000160928520 328095405 /nfs/dbraw/zinc/09/54/05/328095405.db2.gz LLGBGCKYAJAMQJ-OCCSQVGLSA-N 0 0 292.423 4.013 20 70 CIIDRN CC[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(C)s1 ZINC000160938285 328095835 /nfs/dbraw/zinc/09/58/35/328095835.db2.gz ZCVBGIDRDLUCOT-STQMWFEESA-N 0 0 265.422 4.097 20 70 CIIDRN CC[C@H]1CCCC[C@H]1N(C)C(=O)c1ccc(SC)o1 ZINC000160996665 328115852 /nfs/dbraw/zinc/11/58/52/328115852.db2.gz UMUPMAKJRUAGHA-NWDGAFQWSA-N 0 0 281.421 4.042 20 70 CIIDRN Cc1cc(C(=O)Nc2ccc(F)cc2)c(Cl)cc1F ZINC000161143371 328136697 /nfs/dbraw/zinc/13/66/97/328136697.db2.gz QVPWFLOMLCAMJY-UHFFFAOYSA-N 0 0 281.689 4.179 20 70 CIIDRN Cc1ccc(NC(=O)N[C@H]2CCCc3sccc32)s1 ZINC000161167045 328138396 /nfs/dbraw/zinc/13/83/96/328138396.db2.gz DHCIFZQOUZFNKO-NSHDSACASA-N 0 0 292.429 4.317 20 70 CIIDRN O=C(c1ccc[nH]1)N1CCCC[C@@H]1CCCc1ccccc1 ZINC000161166116 328138508 /nfs/dbraw/zinc/13/85/08/328138508.db2.gz PIPYFHYOURHCMZ-QGZVFWFLSA-N 0 0 296.414 4.032 20 70 CIIDRN CCc1noc(C)c1CNc1ccc2nc(C)sc2c1 ZINC000159364378 327174739 /nfs/dbraw/zinc/17/47/39/327174739.db2.gz UPRNQBUOCRVRRU-UHFFFAOYSA-N 0 0 287.388 4.076 20 70 CIIDRN CC(C)[C@@H](N[C@@H](C)c1ccccn1)c1ccc(F)cc1F ZINC000159370169 327175007 /nfs/dbraw/zinc/17/50/07/327175007.db2.gz VDFOTYZQJHVQDZ-YVEFUNNKSA-N 0 0 290.357 4.408 20 70 CIIDRN CCSCc1cccc(N[C@H](C)CCn2cccn2)c1 ZINC000159469777 327197286 /nfs/dbraw/zinc/19/72/86/327197286.db2.gz VDEBNQYACFFVSP-CQSZACIVSA-N 0 0 289.448 4.027 20 70 CIIDRN Cc1cc(N[C@@H](C)c2cccc3ccccc32)nn1C ZINC000159650923 327550371 /nfs/dbraw/zinc/55/03/71/327550371.db2.gz GLDZMGBACPRBFY-ZDUSSCGKSA-N 0 0 265.360 4.055 20 70 CIIDRN CCCC1(CNC(=O)Nc2cccc([C@@H](C)OC)c2)CC1 ZINC000159654265 327551353 /nfs/dbraw/zinc/55/13/53/327551353.db2.gz PGBACRQRALZIRR-CYBMUJFWSA-N 0 0 290.407 4.096 20 70 CIIDRN C[C@@H]1CSc2ccccc2N(C(=O)C[C@H]2C=CCC2)C1 ZINC000159669467 327553428 /nfs/dbraw/zinc/55/34/28/327553428.db2.gz WRDNAIHVGDHIAM-KBPBESRZSA-N 0 0 287.428 4.118 20 70 CIIDRN CC(C)(C)CCC(=O)N[C@@H]1CCCc2sccc21 ZINC000159910021 327577593 /nfs/dbraw/zinc/57/75/93/327577593.db2.gz XTAGHQPSHDOOAJ-GFCCVEGCSA-N 0 0 265.422 4.068 20 70 CIIDRN Cc1cc(C(=O)CSc2ccncc2)c(Cl)cc1F ZINC000159935247 327579868 /nfs/dbraw/zinc/57/98/68/327579868.db2.gz LMVGTVRCVCHTPI-UHFFFAOYSA-N 0 0 295.766 4.158 20 70 CIIDRN CSc1ccccc1NC(=O)NCCC1=CCCC1 ZINC000159966587 327582513 /nfs/dbraw/zinc/58/25/13/327582513.db2.gz MHUVURDHVUYEFM-UHFFFAOYSA-N 0 0 276.405 4.030 20 70 CIIDRN C[C@H](Nc1ccccc1O[C@@H]1CCOC1)c1ccccc1 ZINC000159979764 327583683 /nfs/dbraw/zinc/58/36/83/327583683.db2.gz ZCHFUCRUDZNSLF-GOEBONIOSA-N 0 0 283.371 4.027 20 70 CIIDRN C[C@H](Cc1ccc2ccccc2n1)Sc1ccncc1 ZINC000159995011 327585766 /nfs/dbraw/zinc/58/57/66/327585766.db2.gz HXWHNTREBUWTEF-CYBMUJFWSA-N 0 0 280.396 4.353 20 70 CIIDRN C[C@H](C(=O)N[C@H]1CCCc2sccc21)c1ccsc1 ZINC000160004049 327586320 /nfs/dbraw/zinc/58/63/20/327586320.db2.gz UJYTWCZECVRLPV-GWCFXTLKSA-N 0 0 291.441 4.107 20 70 CIIDRN Cc1ccsc1[C@H]1C[C@H]1C(=O)Nc1ccc(C)cc1F ZINC000160023965 327587215 /nfs/dbraw/zinc/58/72/15/327587215.db2.gz QTIDIOISSIQKQL-NWDGAFQWSA-N 0 0 289.375 4.246 20 70 CIIDRN C[C@H](CC(=O)N1CCC[C@@H]1c1ccc[nH]1)C1CCCCC1 ZINC000160069226 327591244 /nfs/dbraw/zinc/59/12/44/327591244.db2.gz HQGKWSGRFGGAAN-RHSMWYFYSA-N 0 0 288.435 4.285 20 70 CIIDRN O=C(CC1=CCCCC1)N[C@H]1CCCc2sccc21 ZINC000160149182 327595991 /nfs/dbraw/zinc/59/59/91/327595991.db2.gz BOIUZGSEDWCBFO-AWEZNQCLSA-N 0 0 275.417 4.132 20 70 CIIDRN CC(C)Sc1ccccc1C(=O)NCCC1=CCCC1 ZINC000160177934 327599358 /nfs/dbraw/zinc/59/93/58/327599358.db2.gz RTUQLZMHDKBBGP-UHFFFAOYSA-N 0 0 289.444 4.417 20 70 CIIDRN CCCC(CCC)C(=O)N[C@@H](CC)c1c(C)noc1C ZINC000160271322 327604147 /nfs/dbraw/zinc/60/41/47/327604147.db2.gz WNRMLTIPFHTBFE-AWEZNQCLSA-N 0 0 280.412 4.075 20 70 CIIDRN Cc1cccc2nc(CN[C@@H](C)c3cccc(Cl)c3)cn21 ZINC000160318910 327605449 /nfs/dbraw/zinc/60/54/49/327605449.db2.gz XTLBFISBXFTSSG-ZDUSSCGKSA-N 0 0 299.805 4.147 20 70 CIIDRN C[C@H](C(=O)N1CCC[C@@]2(CC=CCC2)C1)c1ccsc1 ZINC000160353314 327606725 /nfs/dbraw/zinc/60/67/25/327606725.db2.gz SKTMVZYKNPKYPQ-YOEHRIQHSA-N 0 0 289.444 4.201 20 70 CIIDRN CC[C@@H](NC(=O)CCCC(C)(C)C)c1c(C)noc1C ZINC000160358657 327606909 /nfs/dbraw/zinc/60/69/09/327606909.db2.gz LAYYPCGTBQFGIT-CYBMUJFWSA-N 0 0 280.412 4.075 20 70 CIIDRN CC(C)(C)[C@@H]1OCCC[C@@H]1CNc1nc2ccccc2o1 ZINC000217233659 329058645 /nfs/dbraw/zinc/05/86/45/329058645.db2.gz URQGDKSNHJXCFS-IUODEOHRSA-N 0 0 288.391 4.081 20 70 CIIDRN CC(C)(C)[C@H]1OCCC[C@@H]1CNc1nc2ccccc2o1 ZINC000217233662 329058818 /nfs/dbraw/zinc/05/88/18/329058818.db2.gz URQGDKSNHJXCFS-DOMZBBRYSA-N 0 0 288.391 4.081 20 70 CIIDRN CC[C@@H]1CCCC[C@H]1N(C)C(=O)[C@@H](C)c1cccs1 ZINC000161204468 329910944 /nfs/dbraw/zinc/91/09/44/329910944.db2.gz ZZQQHGLYXCMRFG-BFHYXJOUSA-N 0 0 279.449 4.279 20 70 CIIDRN CC1(C)CCC[C@@H](CC(=O)N2CCc3sccc3C2)C1 ZINC000161278746 329922967 /nfs/dbraw/zinc/92/29/67/329922967.db2.gz HRXFIDZJHMVDDK-ZDUSSCGKSA-N 0 0 291.460 4.239 20 70 CIIDRN CC[C@H](SC)c1nc(Cc2ccc(Cl)cc2)no1 ZINC000161328346 329927833 /nfs/dbraw/zinc/92/78/33/329927833.db2.gz PVNLPHYKMGBXRA-NSHDSACASA-N 0 0 282.796 4.128 20 70 CIIDRN CCc1nc(CS[C@@H](CC)c2ccc(F)cc2)no1 ZINC000161325182 329927982 /nfs/dbraw/zinc/92/79/82/329927982.db2.gz IVEIDMNJSXLDOM-LBPRGKRZSA-N 0 0 280.368 4.156 20 70 CIIDRN CC[C@H](SC)c1nc(-c2ccccc2Cl)no1 ZINC000161335177 329929283 /nfs/dbraw/zinc/92/92/83/329929283.db2.gz BGFYTYYVDNMYQM-JTQLQIEISA-N 0 0 268.769 4.204 20 70 CIIDRN CCO[C@H](C)c1nccn1CCCc1ccc(Cl)cc1 ZINC000161497050 329942975 /nfs/dbraw/zinc/94/29/75/329942975.db2.gz UQLPOFZCNWWKFC-CYBMUJFWSA-N 0 0 292.810 4.267 20 70 CIIDRN Cc1ccsc1[C@@H]1C[C@H]1C(=O)Nc1ccc(F)cc1C ZINC000159387951 330846827 /nfs/dbraw/zinc/84/68/27/330846827.db2.gz VQKGFZNFINQMLO-CHWSQXEVSA-N 0 0 289.375 4.246 20 70 CIIDRN Cc1cscc1NC(=O)Nc1cc(F)ccc1C ZINC000159707856 330850623 /nfs/dbraw/zinc/85/06/23/330850623.db2.gz AVSZCMDFPADOCW-UHFFFAOYSA-N 0 0 264.325 4.148 20 70 CIIDRN COc1cc(N[C@H](C)c2cc(F)ccc2F)ccc1F ZINC000160095475 330858742 /nfs/dbraw/zinc/85/87/42/330858742.db2.gz AEDUGAGPMIVANC-SECBINFHSA-N 0 0 281.277 4.286 20 70 CIIDRN COc1cc(N[C@@H](C)c2cc(C)ccc2OC)ccc1F ZINC000160114823 330859390 /nfs/dbraw/zinc/85/93/90/330859390.db2.gz YSGQCGGEGUIWIZ-LBPRGKRZSA-N 0 0 289.350 4.324 20 70 CIIDRN CC(C)(C)c1ccc(CCC(=O)N2CCCC2(C)C)cc1 ZINC000216790610 333117496 /nfs/dbraw/zinc/11/74/96/333117496.db2.gz CTMOJBVDSHJDMQ-UHFFFAOYSA-N 0 0 287.447 4.318 20 70 CIIDRN CCCCN(CCCC)C(=O)NCc1ccccc1C ZINC000217313773 333120078 /nfs/dbraw/zinc/12/00/78/333120078.db2.gz PSZOUHMKWLMAQM-UHFFFAOYSA-N 0 0 276.424 4.107 20 70 CIIDRN Cc1cccc(OCc2ccn(C3CCCC3)n2)c1C ZINC000217493702 333121227 /nfs/dbraw/zinc/12/12/27/333121227.db2.gz XIYNKLOKAZLRMY-UHFFFAOYSA-N 0 0 270.376 4.194 20 70 CIIDRN O=C(NCC1CCCCC1)Nc1ccccc1Cl ZINC000217586562 333121711 /nfs/dbraw/zinc/12/17/11/333121711.db2.gz SZXKJQCYAWHLQS-UHFFFAOYSA-N 0 0 266.772 4.042 20 70 CIIDRN CCOC(=O)[C@H](Nc1cc(C)cc(C)c1)c1ccccc1 ZINC000217677566 333122801 /nfs/dbraw/zinc/12/28/01/333122801.db2.gz WPSJPIGULDBLDZ-QGZVFWFLSA-N 0 0 283.371 4.020 20 70 CIIDRN Cc1cc(N2C[C@H](C)C[C@@H](C)C2)c2ccccc2[nH+]1 ZINC000218465454 333132474 /nfs/dbraw/zinc/13/24/74/333132474.db2.gz QAFVKNVSWHXYSH-CHWSQXEVSA-N 0 0 254.377 4.026 20 70 CIIDRN COc1ccc([C@H](C)NC(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000217310708 333424936 /nfs/dbraw/zinc/42/49/36/333424936.db2.gz QKSSSCBJUKYGTG-AWEZNQCLSA-N 0 0 298.386 4.195 20 70 CIIDRN CC[C@@H](SC)c1nc(Cc2cccc3cccnc32)no1 ZINC000161255107 523077813 /nfs/dbraw/zinc/07/78/13/523077813.db2.gz HVYIRGJTZTWKLR-CYBMUJFWSA-N 0 0 299.399 4.023 20 70 CIIDRN Cc1cccc(C(=O)N(C)Cc2ccc(Cl)cc2)c1F ZINC000161400574 524163178 /nfs/dbraw/zinc/16/31/78/524163178.db2.gz TZCLDFZJUINJLI-UHFFFAOYSA-N 0 0 291.753 4.060 20 70 CIIDRN Cc1cccc(C(=O)N2CCC[C@@H]2c2cccs2)c1F ZINC000161408686 524176354 /nfs/dbraw/zinc/17/63/54/524176354.db2.gz ODJJZEOHFXTBPX-CYBMUJFWSA-N 0 0 289.375 4.173 20 70 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