smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@]12CC3CC(C(=O)Nc4cccn(CC(F)(F)F)c4=O)(C1)C[C@@](C)(C3)C2 ZINC000159385397 205804627 /nfs/dbraw/zinc/80/46/27/205804627.db2.gz CDGYQABVWOFGSJ-DFDFAMMDSA-N 0 0 382.426 4.346 50 70 GIIARN CC(C)c1cc(C(=O)N2CCO[C@@H](c3ccccc3)C2)n(-c2ccccc2)n1 ZINC000217830558 205941099 /nfs/dbraw/zinc/94/10/99/205941099.db2.gz HDJMSUMTLIWFID-JOCHJYFZSA-N 0 0 375.472 4.209 50 70 GIIARN COc1ccc(CCN(Cc2ccc(C)cc2)C(=O)[C@H]2CCC[C@@H](O)C2)cc1 ZINC000218649234 205949406 /nfs/dbraw/zinc/94/94/06/205949406.db2.gz OFGXXQXQDJMSMI-FCHUYYIVSA-N 0 0 381.516 4.126 50 70 GIIARN [O-]c1c([C@@H](c2cccc(OC(F)F)c2)[NH+]2CCCCCC2)sc2ncnn12 ZINC000218508540 205949537 /nfs/dbraw/zinc/94/95/37/205949537.db2.gz KCAQVCLRWHQOCE-CQSZACIVSA-N 0 0 394.447 4.063 50 70 GIIARN O=C(N1CCC[C@H](Cc2nc(C3CC3)no2)C1)C1(c2cccs2)CCCC1 ZINC000217813469 205942323 /nfs/dbraw/zinc/94/23/23/205942323.db2.gz IWJIUEZCLFYZBN-OAHLLOKOSA-N 0 0 385.533 4.302 50 70 GIIARN O=C([C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCCC[C@H](c2ccc(F)cc2)C1 ZINC000217493471 205938804 /nfs/dbraw/zinc/93/88/04/205938804.db2.gz IWIXNEGSWLWWPJ-ROUUACIJSA-N 0 0 398.453 4.114 50 70 GIIARN COc1cccc2cc(C(=O)N(CCc3cccs3)C3CCOCC3)oc21 ZINC000217495246 205939028 /nfs/dbraw/zinc/93/90/28/205939028.db2.gz RHQRVYQONZRRGJ-UHFFFAOYSA-N 0 0 385.485 4.367 50 70 GIIARN Cc1ccc(F)c(C(=O)N[C@@H](c2cnc3ccccc3c2)C2CC(O)C2)c1F ZINC000218145805 570326209 /nfs/dbraw/zinc/32/62/09/570326209.db2.gz NZKCBDBDMCDFCS-UTKRZORCSA-N 0 0 382.410 4.063 50 70 GIIARN O=C(NCCc1ccco1)c1sc(Br)nc1-c1ccccc1 ZINC000218445087 570334601 /nfs/dbraw/zinc/33/46/01/570334601.db2.gz MMTGKCVSWGLHAU-UHFFFAOYSA-N 0 0 377.263 4.138 50 70 GIIARN C[C@H](NC(=O)c1cnn(-c2ccccc2)c1C1CC1)c1ccccc1-n1cccn1 ZINC000159813693 570751184 /nfs/dbraw/zinc/75/11/84/570751184.db2.gz PMPMYDOJDQOJRT-KRWDZBQOSA-N 0 0 397.482 4.426 50 70 GIIARN O=C(N[C@H]1CCCc2c3cccc(Cl)c3[nH]c21)c1cc(-c2ccccn2)n[nH]1 ZINC000218429081 231031318 /nfs/dbraw/zinc/03/13/18/231031318.db2.gz ONHLQSLQOMFPDL-INIZCTEOSA-N 0 0 391.862 4.414 50 70 GIIARN O=C(NCCn1ccc(-c2ccsc2)n1)Nc1cccc(C(F)(F)F)c1 ZINC000217890871 205941693 /nfs/dbraw/zinc/94/16/93/205941693.db2.gz DVSOGXFSBJWXPR-UHFFFAOYSA-N 0 0 380.395 4.452 50 70 GIIARN CSCC[C@H](NC(=O)c1cccc2c1ccn2C)c1nc2ccccc2n1C ZINC000218235354 205945035 /nfs/dbraw/zinc/94/50/35/205945035.db2.gz HARXGKYHDYRTOZ-SFHVURJKSA-N 0 0 392.528 4.289 50 70 GIIARN Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)/C=C/c3ccco3)C2)n1 ZINC000217825581 205942601 /nfs/dbraw/zinc/94/26/01/205942601.db2.gz SOFLZVUZXKXSDK-DVQDXYAYSA-N 0 0 377.444 4.133 50 70 GIIARN CSCC[C@H](NC(=O)c1ccc2ccn(C)c2c1)c1nc2ccccc2n1C ZINC000218147587 205944815 /nfs/dbraw/zinc/94/48/15/205944815.db2.gz ZEXGNUQUSJNBCE-SFHVURJKSA-N 0 0 392.528 4.289 50 70 GIIARN O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@](O)(c1ccccc1)C1CC1 ZINC000217579146 205938696 /nfs/dbraw/zinc/93/86/96/205938696.db2.gz IWBNLDAKYIJIEU-HXUWFJFHSA-N 0 0 377.406 4.052 50 70 GIIARN O=C(Nc1ccccc1Cc1nc(-c2cnccn2)no1)c1cc2ccccc2o1 ZINC000217488634 205938756 /nfs/dbraw/zinc/93/87/56/205938756.db2.gz QKLJNLHEKTZNHD-UHFFFAOYSA-N 0 0 397.394 4.116 50 70 GIIARN COc1ccc2c(ccn2CC(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)c1 ZINC000218178485 570327199 /nfs/dbraw/zinc/32/71/99/570327199.db2.gz ASFJZRSJAVQKKQ-QFIPXVFZSA-N 0 0 390.487 4.050 50 70 GIIARN O=C(Nc1ccc2[nH]ccc2c1)c1cc(=O)c(OCc2cccc(Cl)c2)c[nH]1 ZINC000218236881 570328661 /nfs/dbraw/zinc/32/86/61/570328661.db2.gz ZVUOGQZQIRYBAV-UHFFFAOYSA-N 0 0 393.830 4.341 50 70 GIIARN Cc1ccn(-c2ccccc2NC(=O)c2cnn(-c3ccccc3F)c2C)n1 ZINC000161129891 205700706 /nfs/dbraw/zinc/70/07/06/205700706.db2.gz BODFYABPTZJXGV-UHFFFAOYSA-N 0 0 375.407 4.066 50 70 GIIARN C[C@@H](NC(=O)c1cnn(-c2ccccc2)c1C1CC1)c1ccccc1-n1cccn1 ZINC000159813825 205806212 /nfs/dbraw/zinc/80/62/12/205806212.db2.gz PMPMYDOJDQOJRT-QGZVFWFLSA-N 0 0 397.482 4.426 50 70 GIIARN C[C@](O)(CNC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2s1 ZINC000217523183 205937827 /nfs/dbraw/zinc/93/78/27/205937827.db2.gz UOWUBJKQWHXXTF-BZSBBKHJSA-N 0 0 384.545 4.377 50 70 GIIARN Cc1nc(-c2ncccn2)sc1C(=O)N1C[C@H](C)CSc2ccccc21 ZINC000159608741 570737051 /nfs/dbraw/zinc/73/70/51/570737051.db2.gz FPTLYNIOCBINHR-LBPRGKRZSA-N 0 0 382.514 4.297 50 70 GIIARN COCCn1cc(CCC(=O)N2CCCC[C@H]2c2cccnc2)c2ccccc21 ZINC000218030637 203790138 /nfs/dbraw/zinc/79/01/38/203790138.db2.gz AQIFVBOCSHGOTI-QFIPXVFZSA-N 0 0 391.515 4.369 50 70 GIIARN C[C@](O)(CNC(=O)Cc1c(F)cccc1Cl)c1cc2ccccc2s1 ZINC000217507323 205937493 /nfs/dbraw/zinc/93/74/93/205937493.db2.gz UVXUQWGYLOTIRX-IBGZPJMESA-N 0 0 377.868 4.260 50 70 GIIARN Cc1cc(CCC(=O)N2CCC[C@@]3(C2)OC(=O)c2ccccc23)ccc1Cl ZINC000217580228 205938518 /nfs/dbraw/zinc/93/85/18/205938518.db2.gz VOOXKINNFZOVNZ-QFIPXVFZSA-N 0 0 383.875 4.269 50 70 GIIARN CC(C)c1nc2ccccc2n1CCNC(=O)C1(c2ccccc2)CCOCC1 ZINC000218154285 570326463 /nfs/dbraw/zinc/32/64/63/570326463.db2.gz SRAFHOOPJCCRLK-UHFFFAOYSA-N 0 0 391.515 4.024 50 70 GIIARN Cn1cc(CNC(=O)N(Cc2ccoc2)C2CCCCC2)c(C(F)(F)F)n1 ZINC000160848817 570437132 /nfs/dbraw/zinc/43/71/32/570437132.db2.gz LURYOIUPJGWJOI-UHFFFAOYSA-N 0 0 384.402 4.076 50 70 GIIARN O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)N1CC(Oc2ccccc2Cl)C1 ZINC000160705692 570341962 /nfs/dbraw/zinc/34/19/62/570341962.db2.gz MIIKQHQSDCJUIT-JXFKEZNVSA-N 0 0 386.879 4.033 50 70 GIIARN COc1ccc(NC(C)=O)cc1NC(=O)c1cnn(-c2cc(C)ccc2C)c1C ZINC000159782445 570749858 /nfs/dbraw/zinc/74/98/58/570749858.db2.gz NBBJRBNGPDQTKQ-UHFFFAOYSA-N 0 0 392.459 4.017 50 70 GIIARN C[C@@H](Nc1ccc2oc(N(C)C)nc2c1)c1nc(Cc2ccc(F)cc2)no1 ZINC000160062561 205810475 /nfs/dbraw/zinc/81/04/75/205810475.db2.gz FXYMKLNDFRBNDS-GFCCVEGCSA-N 0 0 381.411 4.180 50 70 GIIARN O=C(Cc1cccc2ccccc21)N1CCC[C@H](Cc2nc(C3CC3)no2)C1 ZINC000217809615 205941708 /nfs/dbraw/zinc/94/17/08/205941708.db2.gz PNJXJRLWIBMCRG-MRXNPFEDSA-N 0 0 375.472 4.124 50 70 GIIARN CCc1ccc(CN(Cc2ccc(OC)cc2)C(=O)[C@H]2CCC[C@H](O)C2)cc1 ZINC000218771468 205951581 /nfs/dbraw/zinc/95/15/81/205951581.db2.gz GMDDJJQXBUUPOM-VXKWHMMOSA-N 0 0 381.516 4.338 50 70 GIIARN CC(=O)Nc1ccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)cc1 ZINC000161271366 206208301 /nfs/dbraw/zinc/20/83/01/206208301.db2.gz JAGSVSKHNLLHAV-UHFFFAOYSA-N 0 0 387.867 4.374 50 70 GIIARN CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)c1nc2ccccc2n1C ZINC000218230968 570328275 /nfs/dbraw/zinc/32/82/75/570328275.db2.gz ZAFLAQWLRWASRX-SFHVURJKSA-N 0 0 392.528 4.289 50 70 GIIARN O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)N1CC(Oc2ccccc2Cl)C1 ZINC000160705564 570342034 /nfs/dbraw/zinc/34/20/34/570342034.db2.gz MIIKQHQSDCJUIT-OXQOHEQNSA-N 0 0 386.879 4.033 50 70 GIIARN Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)Cc3ccsc3)C2)n1 ZINC000217831864 570461911 /nfs/dbraw/zinc/46/19/11/570461911.db2.gz XIKURKIJHADFDM-INIZCTEOSA-N 0 0 381.501 4.130 50 70 GIIARN CC(=O)c1cn(CCC(=O)N2CCCC[C@H]2c2cccnc2)c2ccccc12 ZINC000218123072 222585876 /nfs/dbraw/zinc/58/58/76/222585876.db2.gz FAKJMOYEQNIYMP-NRFANRHFSA-N 0 0 375.472 4.383 50 70 GIIARN C[C@@](O)(CNC(=O)Cc1c(F)cccc1Cl)c1cc2ccccc2s1 ZINC000217507253 208828948 /nfs/dbraw/zinc/82/89/48/208828948.db2.gz UVXUQWGYLOTIRX-LJQANCHMSA-N 0 0 377.868 4.260 50 70 GIIARN O=C1C[C@H](c2ccc(OCc3ccccn3)cc2)c2c(=O)oc3ccccc3c2O1 ZINC000217662694 208830185 /nfs/dbraw/zinc/83/01/85/208830185.db2.gz CDYALESPRGJRDU-LJQANCHMSA-N 0 0 399.402 4.208 50 70 GIIARN CN(CCc1ccc(F)cc1)C(=O)c1ccc(C(=O)N(C)c2ccccc2)cc1 ZINC000160923560 570441907 /nfs/dbraw/zinc/44/19/07/570441907.db2.gz RHHPSMNIZIUFFW-UHFFFAOYSA-N 0 0 390.458 4.417 50 70 GIIARN Cn1nccc1C1CCN([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 ZINC000160523387 209111034 /nfs/dbraw/zinc/11/10/34/209111034.db2.gz UVKVSXDDJREKGC-JOCHJYFZSA-N 0 0 392.478 4.119 50 70 GIIARN CC1(C)C[C@H](NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CCO1 ZINC000161148737 570950348 /nfs/dbraw/zinc/95/03/48/570950348.db2.gz SKIMNDGEYOKHIF-CQSZACIVSA-N 0 0 385.430 4.385 50 70 GIIARN C[C@H](Nc1ccc2oc(N(C)C)nc2c1)c1nc(Cc2ccc(F)cc2)no1 ZINC000160062441 208709459 /nfs/dbraw/zinc/70/94/59/208709459.db2.gz FXYMKLNDFRBNDS-LBPRGKRZSA-N 0 0 381.411 4.180 50 70 GIIARN O[C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1cccc(OCc3c(F)cccc3Cl)c1)C2 ZINC000217393224 570315470 /nfs/dbraw/zinc/31/54/70/570315470.db2.gz UOQNMPAUUQRKCI-JIPZTSHUSA-N 0 0 375.871 4.261 50 70 GIIARN CC(C)[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2n1C ZINC000217709395 570320443 /nfs/dbraw/zinc/32/04/43/570320443.db2.gz IRNPJJRNNBGCRJ-NRFANRHFSA-N 0 0 391.515 4.135 50 70 GIIARN COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cc1cn(C)c2ccccc12 ZINC000218076573 570371887 /nfs/dbraw/zinc/37/18/87/570371887.db2.gz RHQAYHSQGXKLBI-NRFANRHFSA-N 0 0 387.483 4.405 50 70 GIIARN O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(ccc3c(=O)c(Cl)coc32)O1 ZINC000217868602 208832026 /nfs/dbraw/zinc/83/20/26/208832026.db2.gz GKYUNIKPEGPVPM-CQSZACIVSA-N 0 0 380.783 4.315 50 70 GIIARN Cn1nc(CN(Cc2ccco2)C(=O)Nc2ccccc2Cl)c2c1CCC2 ZINC000217905691 208831173 /nfs/dbraw/zinc/83/11/73/208831173.db2.gz DWRARESYPYOYRJ-UHFFFAOYSA-N 0 0 384.867 4.390 50 70 GIIARN Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)NCc3cccs3)C2)n1 ZINC000217833044 208831297 /nfs/dbraw/zinc/83/12/97/208831297.db2.gz JNZBQKGFEKVJKN-MRXNPFEDSA-N 0 0 396.516 4.271 50 70 GIIARN COCCn1c(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc2ccccc21 ZINC000218463706 208836660 /nfs/dbraw/zinc/83/66/60/208836660.db2.gz CKKUQFBEVLDNKN-FQEVSTJZSA-N 0 0 388.471 4.141 50 70 GIIARN Cc1c(=O)c2cccc(C(=O)NCCc3ccncc3)c2oc1-c1ccccc1 ZINC000218188487 570327646 /nfs/dbraw/zinc/32/76/46/570327646.db2.gz CKFIPIGTSOCAPN-UHFFFAOYSA-N 0 0 384.435 4.136 50 70 GIIARN O=C(Nc1cnn(CC2CCOCC2)c1)NC(c1ccccc1)c1ccccc1 ZINC000218237546 570817991 /nfs/dbraw/zinc/81/79/91/570817991.db2.gz CBYRJELCZWPLAI-UHFFFAOYSA-N 0 0 390.487 4.221 50 70 GIIARN COCCn1ccc2c1cccc2NC(=O)c1cccc(Nc2ncccn2)c1 ZINC000218188695 570327500 /nfs/dbraw/zinc/32/75/00/570327500.db2.gz ULIVWPRANMLIMX-UHFFFAOYSA-N 0 0 387.443 4.074 50 70 GIIARN [O-]c1c([C@@H](c2ccc(F)c(Cl)c2)[NH+]2CCCCCC2)sc2ncnn12 ZINC000218497630 570335566 /nfs/dbraw/zinc/33/55/66/570335566.db2.gz JEOPVPMVTYLHPY-CQSZACIVSA-N 0 0 380.876 4.254 50 70 GIIARN Cc1nc(-c2ccccc2NC(=O)c2ccc(N3CCOCC3)cc2)cs1 ZINC000218597534 570931085 /nfs/dbraw/zinc/93/10/85/570931085.db2.gz KHHAEWPRIBCHSU-UHFFFAOYSA-N 0 0 379.485 4.207 50 70 GIIARN CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1 ZINC000218377417 570333011 /nfs/dbraw/zinc/33/30/11/570333011.db2.gz IJPXOOPEPWTLQF-IBGZPJMESA-N 0 0 393.487 4.170 50 70 GIIARN [O-]c1c([C@H](c2cccc(OC(F)F)c2)[NH+]2CCCCCC2)sc2ncnn12 ZINC000218508455 570335918 /nfs/dbraw/zinc/33/59/18/570335918.db2.gz KCAQVCLRWHQOCE-AWEZNQCLSA-N 0 0 394.447 4.063 50 70 GIIARN O=C(NCc1ccccc1OC1CCCC1)Nc1ccn(CC(F)(F)F)n1 ZINC000160647310 570337085 /nfs/dbraw/zinc/33/70/85/570337085.db2.gz XAJGCHQEOHUPGQ-UHFFFAOYSA-N 0 0 382.386 4.089 50 70 GIIARN CC[C@H](C)[C@H](NC(=O)CCc1ccc2c(c1)CCO2)c1nc2ccccc2[nH]1 ZINC000217781179 208830689 /nfs/dbraw/zinc/83/06/89/208830689.db2.gz GJTUUKJPTYTVLJ-NYHFZMIOSA-N 0 0 377.488 4.334 50 70 GIIARN Cn1nc(CN(C(=O)c2ccc(F)cc2Cl)C2CCCC2)c2c1CCC2 ZINC000217910468 208832445 /nfs/dbraw/zinc/83/24/45/208832445.db2.gz HIHJGPDXHPGQAT-UHFFFAOYSA-N 0 0 375.875 4.286 50 70 GIIARN COc1ccc(CN(Cc2cc(F)ccc2F)C(=O)[C@H]2CCC[C@H](O)C2)cc1 ZINC000218444027 208836435 /nfs/dbraw/zinc/83/64/35/208836435.db2.gz YRFFIFNDYNWGRL-LPHOPBHVSA-N 0 0 389.442 4.053 50 70 GIIARN Cc1nn(C)c(C)c1[C@@H](OC(=O)Cc1c(C)[nH]c2ccc(F)cc21)C(F)(F)F ZINC000160257941 570226547 /nfs/dbraw/zinc/22/65/47/570226547.db2.gz OLEFNEAUNUGJPL-GOSISDBHSA-N 0 0 397.372 4.355 50 70 GIIARN CC(C)C[C@H](NC(=O)CCc1ccc2c(c1)CCO2)c1nc2ccccc2[nH]1 ZINC000218251398 570328767 /nfs/dbraw/zinc/32/87/67/570328767.db2.gz MVIXKGQDKWKTEA-FQEVSTJZSA-N 0 0 377.488 4.334 50 70 GIIARN CC1(C)CC(=O)c2ccc3c(c2O1)[C@@H](c1cc(F)c(F)c(F)c1)CC(=O)O3 ZINC000218167714 570326927 /nfs/dbraw/zinc/32/69/27/570326927.db2.gz MBWYITDALCVXFW-LLVKDONJSA-N 0 0 376.330 4.289 50 70 GIIARN CC(C)C[C@@H](C(=O)N1CCCC[C@H]1c1cccnc1)N1Cc2ccccc2C1=O ZINC000217961166 209183770 /nfs/dbraw/zinc/18/37/70/209183770.db2.gz BWSUEXUOUXKJAJ-VXKWHMMOSA-N 0 0 391.515 4.206 50 70 GIIARN O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC(c2cc[nH]n2)CC1 ZINC000160541928 212057024 /nfs/dbraw/zinc/05/70/24/212057024.db2.gz AFXHIFNKNVXKAL-OAQYLSRUSA-N 0 0 378.451 4.108 50 70 GIIARN O=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCCC[C@@H](c2ccc(F)cc2)C1 ZINC000217493239 211748450 /nfs/dbraw/zinc/74/84/50/211748450.db2.gz IWIXNEGSWLWWPJ-QZTJIDSGSA-N 0 0 398.453 4.114 50 70 GIIARN Cn1c(CCNC(=O)c2cc(N3CCCCC3)ccc2Cl)nc2ccccc21 ZINC000217591299 136203387 /nfs/dbraw/zinc/20/33/87/136203387.db2.gz RNCLIBPRWFUKIX-UHFFFAOYSA-N 0 0 396.922 4.190 50 70 GIIARN COc1cc2c(c(OC)c1OC)[C@H](c1ccc(-c3ccccc3)o1)CC(=O)O2 ZINC000218026880 209185372 /nfs/dbraw/zinc/18/53/72/209185372.db2.gz NRYQOPPJCCQWJA-AWEZNQCLSA-N 0 0 380.396 4.413 50 70 GIIARN C[C@@](O)(CNC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2s1 ZINC000217523096 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