smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1cccnc1)c1ccc(CN2CCCN(c3ncccn3)CC2)cc1 ZINC000065376666 205232197 /nfs/dbraw/zinc/23/21/97/205232197.db2.gz QWECBRMJEGGAJS-UHFFFAOYSA-N 0 3 388.475 2.836 10 0 GFAEHN CN1CC[C@@](C)(CNC(=O)c2coc(COc3cccc4cnccc43)n2)C1 ZINC000067674199 205254755 /nfs/dbraw/zinc/25/47/55/205254755.db2.gz SSBQNVSLKVWYQS-NRFANRHFSA-N 0 3 380.448 2.873 10 0 GFAEHN C[C@@H](Cc1ccc(Br)cc1)NC(=O)NC[C@H](O)CN1CCCCC1 ZINC000049191463 551158038 /nfs/dbraw/zinc/15/80/38/551158038.db2.gz CXUMSZZNNWRHKF-YOEHRIQHSA-N 0 3 398.345 2.526 10 0 GFAEHN O=C(c1ccc(Cl)c(I)c1)N1CCN2CCC[C@H]2C1 ZINC000049516023 551158743 /nfs/dbraw/zinc/15/87/43/551158743.db2.gz KIVMAAUFCMPXNK-NSHDSACASA-N 0 3 390.652 2.865 10 0 GFAEHN Cc1ccc(NC(=O)C(=O)N[C@@H](CC(C)C)CN(C)C)c(Br)c1 ZINC000121828862 551243185 /nfs/dbraw/zinc/24/31/85/551243185.db2.gz IGVUVLIPSRZEGL-ZDUSSCGKSA-N 0 3 384.318 2.789 10 0 GFAEHN CCC[C@@H](C(=O)NCCC(=O)Nc1cc(Br)ccc1C)N(C)C ZINC000161872609 551599958 /nfs/dbraw/zinc/59/99/58/551599958.db2.gz DYYGZQLPHJOPLD-HNNXBMFYSA-N 0 3 384.318 2.933 10 0 GFAEHN Cc1c(C(=O)N2CC[C@@H](N(C)C)C2)cnn1-c1ccc(Br)cc1 ZINC000170867881 551641700 /nfs/dbraw/zinc/64/17/00/551641700.db2.gz QXMMYIXGRNISRN-OAHLLOKOSA-N 0 3 377.286 2.719 10 0 GFAEHN CN(C)[C@H]1CCN(C(=O)c2ccc(Cl)c(I)c2)C1 ZINC000170866422 551641929 /nfs/dbraw/zinc/64/19/29/551641929.db2.gz CUQNYNZBHFWZBY-JTQLQIEISA-N 0 3 378.641 2.721 10 0 GFAEHN O=C(c1ccn(-c2cccc(Br)c2)n1)N1CCN2CCC[C@@H]2C1 ZINC000170946085 551643392 /nfs/dbraw/zinc/64/33/92/551643392.db2.gz ZQNVWSMFMKSVJN-OAHLLOKOSA-N 0 3 375.270 2.555 10 0 GFAEHN O=C(NCC1(c2cccc(Br)c2)CC1)N1CCN2CCC[C@@H]2C1 ZINC000172155140 551672053 /nfs/dbraw/zinc/67/20/53/551672053.db2.gz MPLMSPYCVWZTMI-MRXNPFEDSA-N 0 3 378.314 2.970 10 0 GFAEHN Cc1nn(-c2ccc(Br)cc2)cc1C(=O)N1CCN2CCC[C@H]2C1 ZINC000179410544 552192339 /nfs/dbraw/zinc/19/23/39/552192339.db2.gz RXWIMXBCEDIKHZ-INIZCTEOSA-N 0 3 389.297 2.863 10 0 GFAEHN Cc1ncsc1CN(C)C[C@H]1CCN(C(=O)NCCc2nccs2)C1 ZINC000190703544 552506349 /nfs/dbraw/zinc/50/63/49/552506349.db2.gz XFKJDWDUINJJCN-CQSZACIVSA-N 0 3 379.555 2.614 10 0 GFAEHN Cc1ncsc1CN(C)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000192934761 552978649 /nfs/dbraw/zinc/97/86/49/552978649.db2.gz BACNRYNZJNAUGZ-MRXNPFEDSA-N 0 3 379.551 2.903 10 0 GFAEHN C[C@H](C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl)N1CCO[C@@H](CN(C)C)C1 ZINC000246305789 553105932 /nfs/dbraw/zinc/10/59/32/553105932.db2.gz JLLYYKWTAIIVFN-GUTXKFCHSA-N 0 3 388.339 2.822 10 0 GFAEHN CC(C)N1C[C@H](C)[C@H](NC(=O)C(=O)Nc2nc(-c3cccs3)cs2)C1 ZINC000246404627 553106948 /nfs/dbraw/zinc/10/69/48/553106948.db2.gz LPRACSJLGDZCKC-NWDGAFQWSA-N 0 3 378.523 2.655 10 0 GFAEHN CC(C)N1C[C@H](C)[C@H](NC(=O)c2csc(I)c2)C1 ZINC000246805977 553113648 /nfs/dbraw/zinc/11/36/48/553113648.db2.gz DEGGNZHWTXMPCF-GXSJLCMTSA-N 0 3 378.279 2.811 10 0 GFAEHN CC(C)N1C[C@H](C)[C@H](NS(=O)(=O)Cc2ccc(Br)cc2)C1 ZINC000246928503 553115548 /nfs/dbraw/zinc/11/55/48/553115548.db2.gz HAHUJDZILHWBIZ-SWLSCSKDSA-N 0 3 375.332 2.597 10 0 GFAEHN C[C@H](CNC(=O)N1CCN2CCC[C@H]2C1)Oc1ccccc1Br ZINC000247383364 553122139 /nfs/dbraw/zinc/12/21/39/553122139.db2.gz URJONOPFOLSZCH-KGLIPLIRSA-N 0 3 382.302 2.706 10 0 GFAEHN CCN1CC[C@@H](NC(=O)c2ccc(I)c(Cl)c2)C1 ZINC000389951761 563522983 /nfs/dbraw/zinc/52/29/83/563522983.db2.gz DOXLXZUERCSVPE-SNVBAGLBSA-N 0 3 378.641 2.769 10 0 GFAEHN CN(C[C@@H]1CCN(C)C1)S(=O)(=O)c1ccc(Br)cc1Cl ZINC000071193012 654999813 /nfs/dbraw/zinc/99/98/13/654999813.db2.gz SXOJYIGBDNDNMG-SNVBAGLBSA-N 0 3 381.723 2.675 10 0 GFAEHN CN(C)C[C@@H]1CN(Cn2ccc(-c3ccc(Br)cc3)n2)CCO1 ZINC000160647402 655123603 /nfs/dbraw/zinc/12/36/03/655123603.db2.gz SEJDJYGBUQFUBG-MRXNPFEDSA-N 0 3 379.302 2.533 10 0 GFAEHN C[C@@H](CNC(=O)N[C@@H](C)c1ccccc1Br)CN1CCN(C)CC1 ZINC000173400298 655170078 /nfs/dbraw/zinc/17/00/78/655170078.db2.gz FAAONALWDYGSQE-GJZGRUSLSA-N 0 3 397.361 2.693 10 0 GFAEHN C[C@H](CNC(=O)N[C@@H](C)c1cccc(Br)c1)CN1CCN(C)CC1 ZINC000173791962 655181409 /nfs/dbraw/zinc/18/14/09/655181409.db2.gz BKLAWBUNYCCNFI-CABCVRRESA-N 0 3 397.361 2.693 10 0 GFAEHN CN(C)C[C@@H]1CN(C(=O)CCCOc2ccc(Cl)cc2Cl)CCO1 ZINC000116790434 655253509 /nfs/dbraw/zinc/25/35/09/655253509.db2.gz GDJGAJPFCGPLTA-CQSZACIVSA-N 0 3 375.296 2.941 10 0 GFAEHN C[C@H](OC(=O)C1CCN(c2ccccc2Br)C1=O)[C@@H]1CCOC1 ZINC000247055131 655431044 /nfs/dbraw/zinc/43/10/44/655431044.db2.gz OSHZEQFMKQBDNU-XQQFMLRXSA-N 0 3 382.254 2.770 10 0 GFAEHN CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](CNCc2sccc2Br)C1 ZINC000702764938 655521764 /nfs/dbraw/zinc/52/17/64/655521764.db2.gz PTIVHZOEPJZHAI-CMPLNLGQSA-N 0 3 391.331 2.828 10 0 GFAEHN O=c1c2sccc2nc(N2CCNCC2)n1Cc1c(F)cccc1Cl ZINC000057344436 527472607 /nfs/dbraw/zinc/47/26/07/527472607.db2.gz GKSOUGYPOKKHJI-UHFFFAOYSA-N 0 3 378.860 2.708 10 0 GFAEHN Clc1ccc(I)c(CN2CC[C@H]3OCCN[C@H]3C2)c1 ZINC000405321809 563538653 /nfs/dbraw/zinc/53/86/53/563538653.db2.gz ZOKQCMFOGUUQSO-UONOGXRCSA-N 0 3 392.668 2.507 10 0 GFAEHN CN(C)C[C@H]1CN(Cc2nc(-c3ccc(Br)cc3)c[nH]2)CCO1 ZINC000128065316 551345894 /nfs/dbraw/zinc/34/58/94/551345894.db2.gz RGOHHOOSEKTHRW-HNNXBMFYSA-N 0 3 379.302 2.602 10 0 GFAEHN CN(C)C[C@H](NC(=O)c1cncc(I)c1)c1ccccc1 ZINC000156340894 551520405 /nfs/dbraw/zinc/52/04/05/551520405.db2.gz JMXBXRSRIQNNGQ-HNNXBMFYSA-N 0 3 395.244 2.719 10 0 GFAEHN CCN1CCC[C@H]1CN(C)C(=O)c1ccc(F)c(I)c1 ZINC000159122663 551561536 /nfs/dbraw/zinc/56/15/36/551561536.db2.gz WSLZMBBOHFMWEM-LBPRGKRZSA-N 0 3 390.240 2.987 10 0 GFAEHN C[C@@H](O)CN1CCN(Cc2ccc(Br)c3cccnc23)C[C@@H]1C ZINC000180099082 552213534 /nfs/dbraw/zinc/21/35/34/552213534.db2.gz INVIZNANRLBZOC-UONOGXRCSA-N 0 3 378.314 2.884 10 0 GFAEHN O=C(NC[C@@H](O)CN1CCCCC1)Nc1ccc(Cl)cc1OC(F)F ZINC000184395956 552334444 /nfs/dbraw/zinc/33/44/44/552334444.db2.gz ZQZGGAJVVVNYBN-GFCCVEGCSA-N 0 3 377.819 2.910 10 0 GFAEHN Cc1ncsc1CN(C)C[C@H]1CCN(C(=O)c2cc(N)nc(Cl)c2)C1 ZINC000190537944 552500477 /nfs/dbraw/zinc/50/04/77/552500477.db2.gz PFFLDPDYEQSOEY-GFCCVEGCSA-N 0 3 379.917 2.676 10 0 GFAEHN Cc1cnc(CNC(=O)N2CC[C@@H](CN(C)Cc3scnc3C)C2)s1 ZINC000190720115 552506869 /nfs/dbraw/zinc/50/68/69/552506869.db2.gz DOHQPESXHHSWSQ-AWEZNQCLSA-N 0 3 379.555 2.880 10 0 GFAEHN Cc1c(Br)ccc(NC(=O)NC[C@H](O)CN2CCCCC2)c1F ZINC000194212075 553015005 /nfs/dbraw/zinc/01/50/05/553015005.db2.gz BLFIJCAGTWOCPI-LBPRGKRZSA-N 0 3 388.281 2.865 10 0 GFAEHN Cn1nccc1C1CCN(C[C@H](O)COc2cccc(Br)c2)CC1 ZINC000195503995 553051060 /nfs/dbraw/zinc/05/10/60/553051060.db2.gz SCJZEBAQJLFRQM-INIZCTEOSA-N 0 3 394.313 2.802 10 0 GFAEHN CN(C[C@H](O)c1cccc(Br)c1)[C@H]1CCCN(c2cccnn2)C1 ZINC000247869136 553125856 /nfs/dbraw/zinc/12/58/56/553125856.db2.gz XGLVVYICTYYNAB-IRXDYDNUSA-N 0 3 391.313 2.873 10 0 GFAEHN CC[C@@H]1CN(C(=O)c2cn[nH]c2-c2ccc(Cl)s2)CCN1C[C@H](C)O ZINC000249557782 553144214 /nfs/dbraw/zinc/14/42/14/553144214.db2.gz KLHLYJLLYQGVBH-NWDGAFQWSA-N 0 3 382.917 2.709 10 0 GFAEHN C[C@@H]1NC(=O)CC[C@H]1NCc1ccc(Br)c(Br)c1 ZINC000282530357 563414402 /nfs/dbraw/zinc/41/44/02/563414402.db2.gz YZUAWTBGVQQKAB-QPUJVOFHSA-N 0 3 376.092 2.968 10 0 GFAEHN [NH3+]C[C@H]1CCCN(Cc2ccc(-c3nc(-c4ccncc4)cc(=O)[n-]3)cc2)C1 ZINC000048284575 570231081 /nfs/dbraw/zinc/23/10/81/570231081.db2.gz SGWQMYTXVOICLV-QGZVFWFLSA-N 0 3 375.476 2.670 10 0 GFAEHN CCN1CCN(c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2N)CC1 ZINC000226263761 570935740 /nfs/dbraw/zinc/93/57/40/570935740.db2.gz HMXKSNHJZLLOJM-UHFFFAOYSA-N 0 3 384.480 2.680 10 0 GFAEHN Cc1cc(C)c(C(=O)N2CCC[C@@H](C(=O)NCCN(C)Cc3ccccc3)C2)[nH]1 ZINC000085620478 570975808 /nfs/dbraw/zinc/97/58/08/570975808.db2.gz GWGXBUHDJCVZSG-HXUWFJFHSA-N 0 3 396.535 2.732 10 0 GFAEHN C[C@H](Sc1ccc(Br)cc1)C(=O)N1CCO[C@H](CN(C)C)C1 ZINC000116783671 655253321 /nfs/dbraw/zinc/25/33/21/655253321.db2.gz ISFJLGBJYAPCGO-GXTWGEPZSA-N 0 3 387.343 2.719 10 0 GFAEHN CN(C)C[C@@H]1CN(S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CCO1 ZINC000116900602 655256155 /nfs/dbraw/zinc/25/61/55/655256155.db2.gz QDFFECRWUBBSQR-SNVBAGLBSA-N 0 3 387.716 2.598 10 0 GFAEHN CN(C)C[C@@H]1CN(C(=O)NCCCOc2ccc(Cl)cc2Cl)CCO1 ZINC000117040475 655258779 /nfs/dbraw/zinc/25/87/79/655258779.db2.gz HAXFVLVEQIGJSA-CQSZACIVSA-N 0 3 390.311 2.734 10 0 GFAEHN CC[C@@H](Cc1cccc(Br)c1)C(=O)N1CCO[C@H](CN(C)C)C1 ZINC000117261636 655262431 /nfs/dbraw/zinc/26/24/31/655262431.db2.gz VJSKXVOZYJLUGH-DOTOQJQBSA-N 0 3 383.330 2.807 10 0 GFAEHN C[C@@H](NCc1cn(C)nc1Br)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000720661574 655524634 /nfs/dbraw/zinc/52/46/34/655524634.db2.gz ZHOZRWQVLJOVTK-NEPJUHHUSA-N 0 3 387.322 2.918 10 0 GFAEHN O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CCCCN1CCCn1cccn1 ZINC000012004579 204366845 /nfs/dbraw/zinc/36/68/45/204366845.db2.gz RNGKXSPFNXQZPA-HXUWFJFHSA-N 0 3 378.480 2.952 10 0 GFAEHN O=C(NCCc1cccnc1)c1ccc(N2CCN[C@H](c3ccccc3)C2)nc1 ZINC000065256104 136162042 /nfs/dbraw/zinc/16/20/42/136162042.db2.gz LOBBOLDVMTZVIV-NRFANRHFSA-N 0 3 387.487 2.600 10 0 GFAEHN CCN1CCC[C@H]1CN(C)S(=O)(=O)Cc1ccc(Br)cc1 ZINC000121197696 551229650 /nfs/dbraw/zinc/22/96/50/551229650.db2.gz XRYLTACMJNNBHJ-HNNXBMFYSA-N 0 3 375.332 2.695 10 0 GFAEHN CCN1CCC[C@H]1CN(C)C(=O)c1c(F)cccc1I ZINC000121805167 551243429 /nfs/dbraw/zinc/24/34/29/551243429.db2.gz VQUCFFLHILHERU-NSHDSACASA-N 0 3 390.240 2.987 10 0 GFAEHN Cc1ccc(NC(=O)C(=O)N[C@@H]2CN(C(C)C)C[C@@H]2C)cc1Br ZINC000150777989 551401287 /nfs/dbraw/zinc/40/12/87/551401287.db2.gz GAXSOKGBCAQOIO-SWLSCSKDSA-N 0 3 382.302 2.541 10 0 GFAEHN CN(C)[C@@H]1CCN(C(=O)c2cc(Cl)ccc2I)C1 ZINC000170866219 551641499 /nfs/dbraw/zinc/64/14/99/551641499.db2.gz ZKGRSWQYIYBNGO-SNVBAGLBSA-N 0 3 378.641 2.721 10 0 GFAEHN O=C([C@H]1CCN(c2cc(Cl)ccc2Cl)C1=O)N1CCN2CCC[C@@H]2C1 ZINC000171757011 551662841 /nfs/dbraw/zinc/66/28/41/551662841.db2.gz LYEPKDBGMWNLEZ-ZIAGYGMSSA-N 0 3 382.291 2.653 10 0 GFAEHN CN(C)[C@H]1CCN(C(=O)C(=O)Nc2ccc(Br)c3ccccc23)C1 ZINC000179652939 552198926 /nfs/dbraw/zinc/19/89/26/552198926.db2.gz XWKUZYUWJIOCFQ-LBPRGKRZSA-N 0 3 390.281 2.703 10 0 GFAEHN Cc1cnn(CCNCc2ccc(Br)cc2N2CCOCC2)c1 ZINC000188728398 552453534 /nfs/dbraw/zinc/45/35/34/552453534.db2.gz ZXMZWAJQCMKMSB-UHFFFAOYSA-N 0 3 379.302 2.580 10 0 GFAEHN CN(C)C[C@H]1CN(C(=O)Nc2cc(Br)c(F)cc2F)CCO1 ZINC000189062812 552461784 /nfs/dbraw/zinc/46/17/84/552461784.db2.gz ICKPFXKSOQWIRW-VIFPVBQESA-N 0 3 378.217 2.522 10 0 GFAEHN O[C@@H](COc1cccc(Br)c1)CN1CCC[C@H](c2cc[nH]n2)C1 ZINC000193692749 553000280 /nfs/dbraw/zinc/00/02/80/553000280.db2.gz VSEUFGPQDKDPEC-DZGCQCFKSA-N 0 3 380.286 2.792 10 0 GFAEHN COCCN1CCC(NC(=O)N[C@H](C)c2cccc(Br)c2)CC1 ZINC000195141169 553039351 /nfs/dbraw/zinc/03/93/51/553039351.db2.gz SPXSRGYHNMWYSU-CYBMUJFWSA-N 0 3 384.318 2.920 10 0 GFAEHN O[C@@H](COc1cccc(Br)c1)CN1CCC(c2cc[nH]n2)CC1 ZINC000195507087 553050992 /nfs/dbraw/zinc/05/09/92/553050992.db2.gz DEENBWOMGUHYBF-OAHLLOKOSA-N 0 3 380.286 2.792 10 0 GFAEHN O[C@H](COc1cccc(Br)c1)CN1CC[C@@H](Oc2cccnc2)C1 ZINC000246707161 553111782 /nfs/dbraw/zinc/11/17/82/553111782.db2.gz NOCDQQGXRGSHDX-MAUKXSAKSA-N 0 3 393.281 2.737 10 0 GFAEHN Cc1ccc(I)c(C(=O)N2C[C@@H]3CCCN3C[C@H]2C)c1 ZINC000246832732 553114069 /nfs/dbraw/zinc/11/40/69/553114069.db2.gz CUWWOPKPLFVZBW-OLZOCXBDSA-N 0 3 384.261 2.908 10 0 GFAEHN CC(C)N1C[C@H](C)[C@H](NC(=O)c2ccc(F)cc2I)C1 ZINC000247087966 553118831 /nfs/dbraw/zinc/11/88/31/553118831.db2.gz JKUGOPSYJIOFRD-IINYFYTJSA-N 0 3 390.240 2.889 10 0 GFAEHN O[C@@H](COc1ccc(Cl)cc1Cl)CN1CCC[C@@H](Cn2cncn2)C1 ZINC000247771502 553125249 /nfs/dbraw/zinc/12/52/49/553125249.db2.gz PHTPFMLJNRZSRQ-UKRRQHHQSA-N 0 3 385.295 2.737 10 0 GFAEHN O[C@H](COc1ccc(Cl)cc1Cl)CN1CCC[C@@H](Cn2cncn2)C1 ZINC000247771500 553125276 /nfs/dbraw/zinc/12/52/76/553125276.db2.gz PHTPFMLJNRZSRQ-HIFRSBDPSA-N 0 3 385.295 2.737 10 0 GFAEHN C[C@H]1NC(=O)CC[C@@H]1NCc1cc(Br)cc(Br)c1 ZINC000290107950 563698760 /nfs/dbraw/zinc/69/87/60/563698760.db2.gz KVLGAQPWUDMQAS-PELKAZGASA-N 0 3 376.092 2.968 10 0 GFAEHN COC(=O)c1cc2c(cc1F)[C@@H](N)C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260147 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