smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2c(F)cccc2F)c1O ZINC000028011585 563054747 /nfs/dbraw/zinc/05/47/47/563054747.db2.gz JZISEFRATBTTJW-UHFFFAOYSA-N 2 2 467.947 7.124 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccccc2OC)c1O ZINC000028019438 563055257 /nfs/dbraw/zinc/05/52/57/563055257.db2.gz VFHHIVLGWBASTM-UHFFFAOYSA-N 2 2 461.993 6.855 1 10 JKCFLP Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@H](COc3ccc([NH+]4CCCCC4)cc3)O2)c(Cl)c1 ZINC000028568608 563070155 /nfs/dbraw/zinc/07/01/55/563070155.db2.gz HTACOOJQQCGHSS-DHLKQENFSA-N 2 2 488.415 5.528 1 10 JKCFLP CC(C)(C)[NH2+]Cc1c(O)cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1-c1ccc(C(F)(F)F)cc1 ZINC000035259261 563119632 /nfs/dbraw/zinc/11/96/32/563119632.db2.gz AFALSMYUVKDYKE-UHFFFAOYSA-N 2 2 499.964 7.911 1 10 JKCFLP Oc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[NH+]1CCN(c2cccs2)CC1 ZINC000045320014 563187921 /nfs/dbraw/zinc/18/79/21/563187921.db2.gz FFFDZPTWUWYQNG-UHFFFAOYSA-N 2 2 450.995 5.721 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2cccc(C(F)(F)F)c2)c1O ZINC000028006042 563054530 /nfs/dbraw/zinc/05/45/30/563054530.db2.gz OAPHSUWKCTYWOL-UHFFFAOYSA-N 2 2 499.964 7.865 1 10 JKCFLP CC[C@H](C)[NH2+]Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O ZINC000028006281 563054588 /nfs/dbraw/zinc/05/45/88/563054588.db2.gz WJXGIFLUCHAHBG-INIZCTEOSA-N 2 2 466.412 7.546 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(SC)cc2)c1O ZINC000028009126 563054644 /nfs/dbraw/zinc/05/46/44/563054644.db2.gz ZPSYCPDUMSLONK-UHFFFAOYSA-N 2 2 478.061 7.568 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccccc2C(F)(F)F)c1O ZINC000028008848 563054694 /nfs/dbraw/zinc/05/46/94/563054694.db2.gz KWZUNCQOLMOKOU-UHFFFAOYSA-N 2 2 499.964 7.865 1 10 JKCFLP CC[N@H+](CCNC(=[NH2+])Nc1ccccc1)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000045285859 563183865 /nfs/dbraw/zinc/18/38/65/563183865.db2.gz QLVVQHFYCUPFFB-UHFFFAOYSA-N 3 2 489.023 5.796 1 10 JKCFLP CC[N@@H+](CCNC(=[NH2+])Nc1ccccc1)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000045285859 563183866 /nfs/dbraw/zinc/18/38/66/563183866.db2.gz QLVVQHFYCUPFFB-UHFFFAOYSA-N 3 2 489.023 5.796 1 10 JKCFLP CCCCCC[NH2+]c1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc1OC ZINC000053151296 563205094 /nfs/dbraw/zinc/20/50/94/563205094.db2.gz RXMGQNSUTKOJFE-UHFFFAOYSA-N 2 2 464.009 7.794 1 10 JKCFLP [NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)cc1 ZINC000026839927 563036703 /nfs/dbraw/zinc/03/67/03/563036703.db2.gz GCEVOFSXEMZQKP-UHFFFAOYSA-N 2 2 493.589 5.301 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(Sc2ccc(Cl)cc2)c1O ZINC000028003377 563054379 /nfs/dbraw/zinc/05/43/79/563054379.db2.gz WBYWRCKFKLRPJI-UHFFFAOYSA-N 2 2 498.479 7.984 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2cccc(F)c2F)c1O ZINC000028011751 563054764 /nfs/dbraw/zinc/05/47/64/563054764.db2.gz JBHRFTJCDRKALI-UHFFFAOYSA-N 2 2 467.947 7.124 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2cccc(Cl)c2)c1O ZINC000028010878 563054814 /nfs/dbraw/zinc/05/48/14/563054814.db2.gz BEDMUOYXMBXTDC-UHFFFAOYSA-N 2 2 466.412 7.500 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(OC)c(OC)c2)c1O ZINC000028020506 563055241 /nfs/dbraw/zinc/05/52/41/563055241.db2.gz CJXGCHWYFMUOJZ-UHFFFAOYSA-N 2 2 492.019 6.863 1 10 JKCFLP Cc1ccc(-c2cc(Nc3cc(C[NH+]4CCCC4)c(O)c(C[NH+]4CCCC4)c3)c3ccccc3[nH+]2)cc1 ZINC000028642019 563072700 /nfs/dbraw/zinc/07/27/00/563072700.db2.gz YNFZIKCGJAFVES-UHFFFAOYSA-N 3 2 492.667 6.851 1 10 JKCFLP CC[N@H+](CCNC(=O)OC(C)(C)C)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000045288151 563184409 /nfs/dbraw/zinc/18/44/09/563184409.db2.gz LAIGMFSLOZCJSF-UHFFFAOYSA-N 2 2 471.001 5.684 1 10 JKCFLP CC[N@@H+](CCNC(=O)OC(C)(C)C)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000045288151 563184410 /nfs/dbraw/zinc/18/44/10/563184410.db2.gz LAIGMFSLOZCJSF-UHFFFAOYSA-N 2 2 471.001 5.684 1 10 JKCFLP Oc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[NH+]1CCN(c2nc3ccccc3[nH]2)CC1 ZINC000045298400 563185016 /nfs/dbraw/zinc/18/50/16/563185016.db2.gz IVVPIKWHPIKBDE-UHFFFAOYSA-N 2 2 484.991 5.536 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2cccc3ccccc32)c1O ZINC000028007382 563054550 /nfs/dbraw/zinc/05/45/50/563054550.db2.gz GKSNOFPZJLXAKY-UHFFFAOYSA-N 2 2 482.027 7.999 1 10 JKCFLP CCC[NH+](CCC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O ZINC000028007397 563054627 /nfs/dbraw/zinc/05/46/27/563054627.db2.gz OBXOUMPEVSVXKH-UHFFFAOYSA-N 2 2 494.466 8.280 1 10 JKCFLP CC(C)(C)[NH2+]Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(C(F)(F)F)cc2)c1O ZINC000028023080 563055408 /nfs/dbraw/zinc/05/54/08/563055408.db2.gz UWWMBOJJWKWCIX-UHFFFAOYSA-N 2 2 499.964 7.911 1 10 JKCFLP Oc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[NH+]1CCN(c2nccs2)CC1 ZINC000045300750 563185653 /nfs/dbraw/zinc/18/56/53/563185653.db2.gz GWKZXFCNCDHVIB-UHFFFAOYSA-N 2 2 451.983 5.116 1 10 JKCFLP COc1ccc2c(c1)CCC[N@H+]2CCCCCCCCCC[NH+](CCC(C)C)CCC(C)C ZINC000004366061 562933165 /nfs/dbraw/zinc/93/31/65/562933165.db2.gz BZENKGUITGGMBW-UHFFFAOYSA-N 2 2 458.775 7.963 1 10 JKCFLP COc1ccc2c(c1)CCC[N@@H+]2CCCCCCCCCC[NH+](CCC(C)C)CCC(C)C ZINC000004366061 562933166 /nfs/dbraw/zinc/93/31/66/562933166.db2.gz BZENKGUITGGMBW-UHFFFAOYSA-N 2 2 458.775 7.963 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccccc2Cl)c1O ZINC000028010429 563054808 /nfs/dbraw/zinc/05/48/08/563054808.db2.gz UNDQKRWSTQSKMI-UHFFFAOYSA-N 2 2 466.412 7.500 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2cc(OC)ccc2OC)c1O ZINC000028012534 563054864 /nfs/dbraw/zinc/05/48/64/563054864.db2.gz ARRQFRMHIYWYND-UHFFFAOYSA-N 2 2 492.019 6.863 1 10 JKCFLP CC[N@H+](CCNC(=[NH2+])c1ccccc1)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000045288153 563184382 /nfs/dbraw/zinc/18/43/82/563184382.db2.gz PHSGVSRUESNUOX-UHFFFAOYSA-N 3 2 474.008 5.774 1 10 JKCFLP CC[N@@H+](CCNC(=[NH2+])c1ccccc1)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000045288153 563184383 /nfs/dbraw/zinc/18/43/83/563184383.db2.gz PHSGVSRUESNUOX-UHFFFAOYSA-N 3 2 474.008 5.774 1 10 JKCFLP Oc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[NH+]1CCN(c2nc3ccccc3o2)CC1 ZINC000045290344 563184826 /nfs/dbraw/zinc/18/48/26/563184826.db2.gz WZTXLRAMMAHRLH-UHFFFAOYSA-N 2 2 485.975 5.801 1 10 JKCFLP CC[NH+](CC)c1cc(C)c(Nc2cc[nH+]c(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C ZINC000053193306 563205222 /nfs/dbraw/zinc/20/52/22/563205222.db2.gz VZQNJZHDCDKTSG-UHFFFAOYSA-N 2 2 488.680 5.797 1 10 JKCFLP Oc1c(C[NH+]2CCCC2)cc(Nc2cc[nH+]c3cc(C(F)(F)F)ccc23)cc1C[NH+]1CCCC1 ZINC000001485859 562920182 /nfs/dbraw/zinc/92/01/82/562920182.db2.gz TVXFWWXXRMVWEJ-UHFFFAOYSA-N 3 2 470.539 5.894 1 10 JKCFLP [NH3+]Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4cc([N+](=O)[O-])ccc43)cc2)cc1 ZINC000026839826 563036723 /nfs/dbraw/zinc/03/67/23/563036723.db2.gz IYASMANOBAXIEK-UHFFFAOYSA-N 2 2 478.512 6.143 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(OC)cc2)c1O ZINC000028090655 563055586 /nfs/dbraw/zinc/05/55/86/563055586.db2.gz RIRHEGCFQWRWOM-UHFFFAOYSA-N 2 2 461.993 6.855 1 10 JKCFLP CC(C)(C)[NH2+]Cc1c(O)cc(-c2ccc(C(F)(F)F)cc2)cc1Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000028603956 563071464 /nfs/dbraw/zinc/07/14/64/563071464.db2.gz UBKUAIAONGHVAB-UHFFFAOYSA-N 2 2 499.964 7.911 1 10 JKCFLP CC[NH+](CC)c1cc(C)c(Nc2cc[nH+]c(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1C ZINC000053184441 563205167 /nfs/dbraw/zinc/20/51/67/563205167.db2.gz UNKQANYJFVEGAZ-UHFFFAOYSA-N 2 2 460.626 5.018 1 10 JKCFLP Oc1c(C[NH+]2CCCC2)cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1-c1ccc(Cl)c(Cl)c1 ZINC000028009286 563054718 /nfs/dbraw/zinc/05/47/18/563054718.db2.gz GYXUFAYIBLCKJP-UHFFFAOYSA-N 2 2 498.841 7.907 1 10 JKCFLP COc1ccc(N2CC[NH+](Cc3ccc(Nc4cc[nH+]c5cc(C(F)(F)F)ccc45)cc3)CC2)cc1 ZINC000028767615 563078920 /nfs/dbraw/zinc/07/89/20/563078920.db2.gz OQCXHIKJRJGLFF-UHFFFAOYSA-N 2 2 492.545 6.328 1 10 JKCFLP CCCCCC[N@H+](C)c1ccc(Nc2c3ccc(N(C)C)cc3[nH+]c3cc(N(C)C)ccc32)cc1 ZINC000026579406 563031152 /nfs/dbraw/zinc/03/11/52/563031152.db2.gz BQQFOJLNKQJPAR-UHFFFAOYSA-N 2 2 469.677 7.280 1 10 JKCFLP CCCCCC[N@@H+](C)c1ccc(Nc2c3ccc(N(C)C)cc3[nH+]c3cc(N(C)C)ccc32)cc1 ZINC000026579406 563031154 /nfs/dbraw/zinc/03/11/54/563031154.db2.gz BQQFOJLNKQJPAR-UHFFFAOYSA-N 2 2 469.677 7.280 1 10 JKCFLP C[NH+](C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)cc1 ZINC000026843530 563036930 /nfs/dbraw/zinc/03/69/30/563036930.db2.gz WNZLNRMATFVRFS-UHFFFAOYSA-N 2 2 493.589 5.123 1 10 JKCFLP Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1C ZINC000026847742 563037154 /nfs/dbraw/zinc/03/71/54/563037154.db2.gz ILPVMFYQKKCARD-UHFFFAOYSA-N 2 2 493.589 5.137 1 10 JKCFLP CC[C@@H](C)[NH2+]Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O ZINC000028006277 563054600 /nfs/dbraw/zinc/05/46/00/563054600.db2.gz WJXGIFLUCHAHBG-MRXNPFEDSA-N 2 2 466.412 7.546 1 10 JKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(C(F)(F)F)cc2)c1O ZINC000028009200 563054636 /nfs/dbraw/zinc/05/46/36/563054636.db2.gz KAVCTRYFWOUUQO-UHFFFAOYSA-N 2 2 499.964 7.865 1 10 JKCFLP Oc1c(C[NH2+]C2CCCCC2)cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1-c1ccc(Cl)cc1 ZINC000028019152 563055146 /nfs/dbraw/zinc/05/51/46/563055146.db2.gz OGRXKTKBWQJFCF-UHFFFAOYSA-N 2 2 492.450 8.080 1 10 JKCFLP CC(C)(C)[NH2+]Cc1c(O)cc(-c2ccc(Cl)cc2)cc1Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000028603954 563071460 /nfs/dbraw/zinc/07/14/60/563071460.db2.gz KRDCCDQVCAMJFQ-UHFFFAOYSA-N 2 2 466.412 7.546 1 10 JKCFLP CCn1c(=O)c(=CC=C2C=CC=C[N@@H+]2CC)sc1=Cc1sc2ccc3ccccc3c2[n+]1CC ZINC000036447437 563130259 /nfs/dbraw/zinc/13/02/59/563130259.db2.gz UIVAEKICXHDHTO-OCQVVQNISA-N 2 2 486.686 6.491 1 10 JKCFLP CCn1c(=O)c(=CC=C2C=CC=C[N@H+]2CC)sc1=Cc1sc2ccc3ccccc3c2[n+]1CC ZINC000036447437 563130260 /nfs/dbraw/zinc/13/02/60/563130260.db2.gz UIVAEKICXHDHTO-OCQVVQNISA-N 2 2 486.686 6.491 1 10 JKCFLP Oc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1C[NH2+]C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000040936414 563158045 /nfs/dbraw/zinc/15/80/45/563158045.db2.gz GLKGRDKANRBKOB-AVRWGWEMSA-N 3 2 451.014 5.692 1 10 JKCFLP Oc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1C[NH2+]C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000040936414 563158047 /nfs/dbraw/zinc/15/80/47/563158047.db2.gz GLKGRDKANRBKOB-AVRWGWEMSA-N 3 2 451.014 5.692 1 10 JKCFLP CC[N@H+](CCNC(=O)Nc1ccccc1)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000045300481 563185584 /nfs/dbraw/zinc/18/55/84/563185584.db2.gz KXCAIPNSWURICF-UHFFFAOYSA-N 2 2 490.007 5.981 1 10 JKCFLP CC[N@@H+](CCNC(=O)Nc1ccccc1)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000045300481 563185585 /nfs/dbraw/zinc/18/55/85/563185585.db2.gz KXCAIPNSWURICF-UHFFFAOYSA-N 2 2 490.007 5.981 1 10 JKCFLP CCCCCC[NH2+]c1ccc(Nc2c3ccc(N(C)C)cc3[nH+]c3cc(N(C)C)ccc32)cc1 ZINC000053151290 563205114 /nfs/dbraw/zinc/20/51/14/563205114.db2.gz ZMVOIGMLNLUEQT-UHFFFAOYSA-N 2 2 455.650 7.256 1 10 JKCFLP