smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)CC2 ZINC001164786624 721450081 /nfs/dbraw/zinc/45/00/81/721450081.db2.gz NHSYKEHEEIHRCA-JOCHJYFZSA-N 2 0 453.631 2.723 20 30 JFEDRP C#C[C@@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@H](CC)[NH+]1CCCC1 ZINC001286304169 1060055889 /nfs/dbraw/zinc/05/58/89/1060055889.db2.gz UUAXOYYFBROGQB-RPWUZVMVSA-N 2 0 463.674 2.975 20 30 JFEDRP CC[N@@H+]1C[C@@H](C)N(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)C[C@H]1C ZINC001295982338 1064034761 /nfs/dbraw/zinc/03/47/61/1064034761.db2.gz DQMMOOSVACWCLS-WOJBJXKFSA-N 2 0 451.619 2.846 20 30 JFEDRP CC[N@@H+]1CC[C@H](Cn2c(-c3ccc(C#N)cc3)nnc2N2CC[NH+](CCOC(C)C)CC2)C1 ZINC001296037220 1064097260 /nfs/dbraw/zinc/09/72/60/1064097260.db2.gz LPMYLOYLVPTXSF-QFIPXVFZSA-N 2 0 451.619 2.706 20 30 JFEDRP CCN1CC[NH+](CCCn2c(-c3ccc(C#N)cc3)nnc2N2C[C@@H](C)[N@H+](CC)C[C@H]2C)CC1 ZINC001296206818 1064397240 /nfs/dbraw/zinc/39/72/40/1064397240.db2.gz TZNDUTPHDOACEY-FGZHOGPDSA-N 2 0 464.662 2.763 20 30 JFEDRP CC[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@@H]2CCC[NH+]2CC)CC[N@@H+]1CCOC ZINC001293560986 1066075480 /nfs/dbraw/zinc/07/54/80/1066075480.db2.gz MUOWQUNHTWYGOW-GOTSBHOMSA-N 2 0 451.619 2.848 20 30 JFEDRP CC(C)(C)[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCCC[NH+]2CCOCC2)CC1 ZINC001287043350 1062014571 /nfs/dbraw/zinc/01/45/71/1062014571.db2.gz ZMEOLTKUPBHFRC-UHFFFAOYSA-N 2 0 451.619 2.850 20 30 JFEDRP CC[N@@H+]1CC[C@H](Cn2c(CC[NH+]3CCN(c4ccccc4)CC3)nnc2N(C)C[C@H](C)C#N)C1 ZINC001296050767 1064110325 /nfs/dbraw/zinc/11/03/25/1064110325.db2.gz UUYWNHZDJLPXTG-PKTZIBPZSA-N 2 0 464.662 2.580 20 30 JFEDRP CC[C@@H](C)[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC001291765337 1064246008 /nfs/dbraw/zinc/24/60/08/1064246008.db2.gz LAYJJTYISIQYIF-OFNKIYASSA-N 2 0 451.619 2.848 20 30 JFEDRP CCN1CC[NH+](CCCn2c(-c3ccc(C#N)cc3)nnc2N2C[C@H](C)[N@H+](CC)C[C@H]2C)CC1 ZINC001296206817 1064396324 /nfs/dbraw/zinc/39/63/24/1064396324.db2.gz TZNDUTPHDOACEY-FCHUYYIVSA-N 2 0 464.662 2.763 20 30 JFEDRP C#CCN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC1([NH+](C)C)CCCCC1 ZINC001286379545 1060144555 /nfs/dbraw/zinc/14/45/55/1060144555.db2.gz WCGWCMMHSYLGSI-UHFFFAOYSA-N 2 0 463.674 2.977 20 30 JFEDRP C#CCN(CC#CC)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC1([NH+](C)C)CCC1 ZINC001286432721 1060324601 /nfs/dbraw/zinc/32/46/01/1060324601.db2.gz VJBLPHXLWHLVRF-UHFFFAOYSA-N 2 0 473.669 2.590 20 30 JFEDRP CCC[N@H+](CC)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC001294507521 1062045536 /nfs/dbraw/zinc/04/55/36/1062045536.db2.gz SHVFAOCBHUUMPX-QHCPKHFHSA-N 2 0 451.619 2.850 20 30 JFEDRP CC[NH+](CC)CCOCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC001295545872 1063580829 /nfs/dbraw/zinc/58/08/29/1063580829.db2.gz WAJNBWCFKYCLDQ-HSZRJFAPSA-N 2 0 451.619 2.850 20 30 JFEDRP CC[NH+]1CCN([C@@H](C)Cn2c(COc3ccc(C#N)cc3)nnc2N2CC[NH+](C(C)(C)C)CC2)CC1 ZINC001296134755 1064236573 /nfs/dbraw/zinc/23/65/73/1064236573.db2.gz PWAGMWNHDQYJBF-QFIPXVFZSA-N 2 0 494.688 2.675 20 30 JFEDRP CCc1nnc(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)n1CCC[N@@H+]1CCCO[C@@H](C)C1 ZINC001293068654 1065721850 /nfs/dbraw/zinc/72/18/50/1065721850.db2.gz KPQIMVLFMSQNRV-QFIPXVFZSA-N 2 0 465.646 2.925 20 30 JFEDRP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CC[NH+](CC)C2)CC[N@@H+]1CCOC ZINC001293545117 1066064194 /nfs/dbraw/zinc/06/41/94/1066064194.db2.gz WWIVPGDACHIENH-JTHBVZDNSA-N 2 0 451.619 2.706 20 30 JFEDRP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CC[NH+](CC)C2)CC[N@@H+]1CCOC ZINC001293545115 1066064270 /nfs/dbraw/zinc/06/42/70/1066064270.db2.gz WWIVPGDACHIENH-GMAHTHKFSA-N 2 0 451.619 2.706 20 30 JFEDRP C#C[C@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001286282824 1060042321 /nfs/dbraw/zinc/04/23/21/1060042321.db2.gz SJMFCKGGTGOBRI-NRFANRHFSA-N 2 0 454.582 2.882 20 30 JFEDRP C#CCN(CC)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@@H+]1CCC[C@@H](C)C1 ZINC001286450293 1060335241 /nfs/dbraw/zinc/33/52/41/1060335241.db2.gz OTMCOLBSNRFJDY-XMMPIXPASA-N 2 0 463.674 2.834 20 30 JFEDRP CCCC[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H](N2CC[NH+](CC)CC2)C1 ZINC001294216897 1061725703 /nfs/dbraw/zinc/72/57/03/1061725703.db2.gz KKMUNWZYUGRVBX-XMMPIXPASA-N 2 0 464.662 2.765 20 30 JFEDRP CC[N@@H+]1CC[C@@H](Cn2c(CC[NH+]3CCN(c4ccccc4)CC3)nnc2N(C)C[C@H](C)C#N)C1 ZINC001296050765 1064110466 /nfs/dbraw/zinc/11/04/66/1064110466.db2.gz UUYWNHZDJLPXTG-DHIUTWEWSA-N 2 0 464.662 2.580 20 30 JFEDRP CC[C@H](C)[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC001291765336 1064245959 /nfs/dbraw/zinc/24/59/59/1064245959.db2.gz LAYJJTYISIQYIF-NZQKXSOJSA-N 2 0 451.619 2.848 20 30 JFEDRP CC[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@H]2CCC[NH+]2CC)CC[N@@H+]1CCOC ZINC001293560988 1066075173 /nfs/dbraw/zinc/07/51/73/1066075173.db2.gz MUOWQUNHTWYGOW-XZOQPEGZSA-N 2 0 451.619 2.848 20 30 JFEDRP C=CC1CCN(c2nnc(CC[NH+]3CCN(c4ccccc4)CC3)n2C[C@@H](C)[NH+](C)C)CC1 ZINC001286665018 1060777538 /nfs/dbraw/zinc/77/75/38/1060777538.db2.gz OWTOEONFXUKFKV-JOCHJYFZSA-N 2 0 451.663 2.995 20 30 JFEDRP CCCC[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H](N2CC[NH+](CC)CC2)C1 ZINC001294216896 1061725256 /nfs/dbraw/zinc/72/52/56/1061725256.db2.gz KKMUNWZYUGRVBX-DEOSSOPVSA-N 2 0 464.662 2.765 20 30 JFEDRP CC[C@@H](C)[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC001291765335 1064246078 /nfs/dbraw/zinc/24/60/78/1064246078.db2.gz LAYJJTYISIQYIF-NFBKMPQASA-N 2 0 451.619 2.848 20 30 JFEDRP CCC[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)CC[N@@H+]1CCOC ZINC001294065231 1066535337 /nfs/dbraw/zinc/53/53/37/1066535337.db2.gz AIEKMKOWKQVIBP-XMMPIXPASA-N 2 0 495.672 2.865 20 30 JFEDRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCC[C@@]4(C3)COCCN(c3cccc(C#N)n3)C4)c2)CC1 ZINC001164665425 719359271 /nfs/dbraw/zinc/35/92/71/719359271.db2.gz WYUSKDQVYKQWAB-SANMLTNESA-N 2 0 462.598 2.945 20 30 JFEDRP C#C[C@@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@@H](CC)[NH+]1CCCC1 ZINC001286304166 1060055841 /nfs/dbraw/zinc/05/58/41/1060055841.db2.gz UUAXOYYFBROGQB-DNQXCXABSA-N 2 0 463.674 2.975 20 30 JFEDRP C#C[C@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@@H](CC)[NH+]1CCCC1 ZINC001286304164 1060055934 /nfs/dbraw/zinc/05/59/34/1060055934.db2.gz UUAXOYYFBROGQB-BJKOFHAPSA-N 2 0 463.674 2.975 20 30 JFEDRP CCC[N@H+](C)C[C@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H](C)C[NH+]2CCOCC2)C1 ZINC001294461490 1062010417 /nfs/dbraw/zinc/01/04/17/1062010417.db2.gz ZZCHQYYNFXIEBD-FYYLOGMGSA-N 2 0 465.646 2.953 20 30 JFEDRP CC[NH+](CC)[C@H](C)Cn1c(-c2cccc(C#N)c2)nnc1N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC001295363177 1063323702 /nfs/dbraw/zinc/32/37/02/1063323702.db2.gz AKWIRRSYECIHHP-OAQYLSRUSA-N 2 0 475.645 2.993 20 30 JFEDRP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CC[NH+](CC)C2)CC[N@@H+]1CCOC ZINC001293545113 1066064331 /nfs/dbraw/zinc/06/43/31/1066064331.db2.gz WWIVPGDACHIENH-GGAORHGYSA-N 2 0 451.619 2.706 20 30 JFEDRP CCC[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)CC[N@@H+]1CCOC ZINC001294065226 1066535382 /nfs/dbraw/zinc/53/53/82/1066535382.db2.gz AIEKMKOWKQVIBP-DEOSSOPVSA-N 2 0 495.672 2.865 20 30 JFEDRP CC[N@@H+]1CC[C@H](Cn2c(CC[NH+]3CCN(c4ccccc4)CC3)nnc2N(C)C[C@@H](C)C#N)C1 ZINC001296050766 1064110381 /nfs/dbraw/zinc/11/03/81/1064110381.db2.gz UUYWNHZDJLPXTG-GOTSBHOMSA-N 2 0 464.662 2.580 20 30 JFEDRP CC[N@@H+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC2CC[NH+](CCN(C)C)CC2)C[C@@H]1C ZINC001296150959 1064262411 /nfs/dbraw/zinc/26/24/11/1064262411.db2.gz RPIGXRMOPWJGGJ-NRFANRHFSA-N 2 0 464.662 2.621 20 30 JFEDRP CC[NH+](CC)[C@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H](N2CC[NH+](CC)CC2)C1 ZINC001296180340 1064311502 /nfs/dbraw/zinc/31/15/02/1064311502.db2.gz MVCQOODSQKTKOF-QPPBQGQZSA-N 2 0 464.662 2.763 20 30 JFEDRP CCN1CC[NH+](CCCn2c(-c3ccc(C#N)cc3)nnc2N2C[C@H](C)[N@H+](CC)C[C@@H]2C)CC1 ZINC001296206819 1064397060 /nfs/dbraw/zinc/39/70/60/1064397060.db2.gz TZNDUTPHDOACEY-VXKWHMMOSA-N 2 0 464.662 2.763 20 30 JFEDRP CC[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@@H](C2CC2)[NH+](C)C)CC[N@@H+]1CCOC ZINC001293562869 1066076280 /nfs/dbraw/zinc/07/62/80/1066076280.db2.gz WKPXFGYQCXCWTH-PKTZIBPZSA-N 2 0 451.619 2.704 20 30 JFEDRP C#C[C@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@H](CC)[NH+]1CCCC1 ZINC001286304173 1060056196 /nfs/dbraw/zinc/05/61/96/1060056196.db2.gz UUAXOYYFBROGQB-ZEQRLZLVSA-N 2 0 463.674 2.975 20 30 JFEDRP CCC[N@H+](CC)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C2CCOCC2)CC1 ZINC001294505537 1062041692 /nfs/dbraw/zinc/04/16/92/1062041692.db2.gz AOWFUZKRBBBTDG-UHFFFAOYSA-N 2 0 451.619 2.850 20 30 JFEDRP CC[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@@H](C2CC2)[NH+](C)C)CC[N@@H+]1CCOC ZINC001293562868 1066076189 /nfs/dbraw/zinc/07/61/89/1066076189.db2.gz WKPXFGYQCXCWTH-GOTSBHOMSA-N 2 0 451.619 2.704 20 30 JFEDRP C#CCN(CC#C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[NH+]1CCCCCC1 ZINC001286415301 1060302702 /nfs/dbraw/zinc/30/27/02/1060302702.db2.gz IWZMZESAYXKNJS-UHFFFAOYSA-N 2 0 473.669 2.592 20 30 JFEDRP C=C1CCN(c2nnc(C(=O)NC(CC)CC)n2CCC[NH+]2CCN(c3cc[nH+]cc3)CC2)CC1 ZINC001286636508 1060756862 /nfs/dbraw/zinc/75/68/62/1060756862.db2.gz CLXGXKNVBLZJBN-UHFFFAOYSA-N 2 0 480.661 2.960 20 30 JFEDRP CCC[N@H+](CC)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC001294507519 1062045328 /nfs/dbraw/zinc/04/53/28/1062045328.db2.gz SHVFAOCBHUUMPX-HSZRJFAPSA-N 2 0 451.619 2.850 20 30 JFEDRP CCN1CC[NH+](CCCn2c(-c3ccc(C#N)cc3)nnc2N2CCC([NH2+]C(C)C)CC2)CC1 ZINC001296205940 1064393494 /nfs/dbraw/zinc/39/34/94/1064393494.db2.gz HHJPBYISTMKOOI-UHFFFAOYSA-N 2 0 464.662 2.811 20 30 JFEDRP C#CCN(CC#CC)c1nnc(-c2ccc(C#N)cc2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001286422536 1060310317 /nfs/dbraw/zinc/31/03/17/1060310317.db2.gz ZVGLEUBZQLRGAA-UHFFFAOYSA-N 2 0 478.604 2.887 20 30 JFEDRP C=CC1CCN(c2nnc(CC[NH+]3CCN(c4ccccc4)CC3)n2C[C@H](C)[NH+](C)C)CC1 ZINC001286665019 1060777489 /nfs/dbraw/zinc/77/74/89/1060777489.db2.gz OWTOEONFXUKFKV-QFIPXVFZSA-N 2 0 451.663 2.995 20 30 JFEDRP CCC[N@H+](C)C[C@@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H](C)C[NH+]2CCOCC2)C1 ZINC001294461492 1062010268 /nfs/dbraw/zinc/01/02/68/1062010268.db2.gz ZZCHQYYNFXIEBD-GMAHTHKFSA-N 2 0 465.646 2.953 20 30 JFEDRP CC(C)(C)[N@@H+]1CCCN(c2nnc(COc3ccc(C#N)cc3)n2CCC[NH+]2CCC(O)CC2)CC1 ZINC001287045777 1062025487 /nfs/dbraw/zinc/02/54/87/1062025487.db2.gz NPSXALYNTRGRCQ-UHFFFAOYSA-N 2 0 495.672 2.886 20 30 JFEDRP CC[NH+]1CCN([C@H](C)Cn2c(COc3ccc(C#N)cc3)nnc2N2CCC([NH2+]C(C)C)CC2)CC1 ZINC001296134405 1064236217 /nfs/dbraw/zinc/23/62/17/1064236217.db2.gz OQLXYJCPZIDHKX-JOCHJYFZSA-N 2 0 494.688 2.722 20 30 JFEDRP CC[N@@H+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC2CC[NH+](CCN(C)C)CC2)C[C@H]1C ZINC001296150960 1064262293 /nfs/dbraw/zinc/26/22/93/1064262293.db2.gz RPIGXRMOPWJGGJ-OAQYLSRUSA-N 2 0 464.662 2.621 20 30 JFEDRP CC[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@H]2CCC[NH+]2CC)CC[N@@H+]1CCOC ZINC001293560985 1066075402 /nfs/dbraw/zinc/07/54/02/1066075402.db2.gz MUOWQUNHTWYGOW-DHIUTWEWSA-N 2 0 451.619 2.848 20 30 JFEDRP CCN1CC[NH+](C[C@H](C)Cn2c(COc3ccc(C#N)cc3)nnc2N2CC[NH+](C(C)C)CC2)CC1 ZINC001296195780 1064363474 /nfs/dbraw/zinc/36/34/74/1064363474.db2.gz QAZHFJJWRCGRJP-QHCPKHFHSA-N 2 0 494.688 2.533 20 30 JFEDRP CCCC[N@H+](C)CC1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[NH+](C)C2)CC1 ZINC001294206908 1061710233 /nfs/dbraw/zinc/71/02/33/1061710233.db2.gz UATCGNSZVAXUIC-AREMUKBSSA-N 2 0 465.646 2.832 20 30 JFEDRP CC[NH+](CC)[C@@H](C)Cn1c(-c2cccc(C#N)c2)nnc1N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC001295363176 1063323593 /nfs/dbraw/zinc/32/35/93/1063323593.db2.gz AKWIRRSYECIHHP-NRFANRHFSA-N 2 0 475.645 2.993 20 30 JFEDRP CC[NH+](CC)[C@H](C)Cn1c(CN2CCCC2=O)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001295569390 1063603327 /nfs/dbraw/zinc/60/33/27/1063603327.db2.gz CBYJMWNWQHRRAJ-JOCHJYFZSA-N 2 0 492.672 2.715 20 30 JFEDRP CC[C@H](C)[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC001291765338 1064246149 /nfs/dbraw/zinc/24/61/49/1064246149.db2.gz LAYJJTYISIQYIF-REWPJTCUSA-N 2 0 451.619 2.848 20 30 JFEDRP CCN1CC[NH+](C[C@@H](C)Cn2c(COc3ccc(C#N)cc3)nnc2N2CC[NH+](C(C)C)CC2)CC1 ZINC001296195778 1064363541 /nfs/dbraw/zinc/36/35/41/1064363541.db2.gz QAZHFJJWRCGRJP-HSZRJFAPSA-N 2 0 494.688 2.533 20 30 JFEDRP CCN1CC[NH+](CCCn2c(-c3ccc(C#N)cc3)nnc2N2C[C@@H](C)[N@H+](CC)C[C@@H]2C)CC1 ZINC001296206820 1064397204 /nfs/dbraw/zinc/39/72/04/1064397204.db2.gz TZNDUTPHDOACEY-YADHBBJMSA-N 2 0 464.662 2.763 20 30 JFEDRP CC[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@@H]2CCC[NH+]2CC)CC[N@@H+]1CCOC ZINC001293560987 1066075327 /nfs/dbraw/zinc/07/53/27/1066075327.db2.gz MUOWQUNHTWYGOW-PKTZIBPZSA-N 2 0 451.619 2.848 20 30 JFEDRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCC[C@]4(C3)COCCN(c3cccc(C#N)n3)C4)c2)CC1 ZINC001164665424 719359081 /nfs/dbraw/zinc/35/90/81/719359081.db2.gz WYUSKDQVYKQWAB-AREMUKBSSA-N 2 0 462.598 2.945 20 30 JFEDRP C#CCN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@@H+]1CCCC(C)(C)C1 ZINC001286379505 1060144571 /nfs/dbraw/zinc/14/45/71/1060144571.db2.gz UYWFVRKJGPHJGW-UHFFFAOYSA-N 2 0 463.674 2.834 20 30 JFEDRP C#CCN(CC)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@@H+]1CCC[C@H](C)C1 ZINC001286450292 1060335061 /nfs/dbraw/zinc/33/50/61/1060335061.db2.gz OTMCOLBSNRFJDY-DEOSSOPVSA-N 2 0 463.674 2.834 20 30 JFEDRP CCC[N@H+](C)C[C@@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H](C)C[NH+]2CCOCC2)C1 ZINC001294461491 1062010757 /nfs/dbraw/zinc/01/07/57/1062010757.db2.gz ZZCHQYYNFXIEBD-GGAORHGYSA-N 2 0 465.646 2.953 20 30 JFEDRP CC[N@@H+]1C[C@H](C)N(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)C[C@H]1C ZINC001295982336 1064034666 /nfs/dbraw/zinc/03/46/66/1064034666.db2.gz DQMMOOSVACWCLS-UXHICEINSA-N 2 0 451.619 2.846 20 30 JFEDRP CC[N@@H+]1CC[C@@H](Cn2c(-c3ccc(C#N)cc3)nnc2N2CC[NH+](CCOC(C)C)CC2)C1 ZINC001296037219 1064097199 /nfs/dbraw/zinc/09/71/99/1064097199.db2.gz LPMYLOYLVPTXSF-JOCHJYFZSA-N 2 0 451.619 2.706 20 30 JFEDRP CC[NH+]1CCN([C@@H](C)Cn2c(COc3ccc(C#N)cc3)nnc2N2CCC([NH2+]C(C)C)CC2)CC1 ZINC001296134406 1064236130 /nfs/dbraw/zinc/23/61/30/1064236130.db2.gz OQLXYJCPZIDHKX-QFIPXVFZSA-N 2 0 494.688 2.722 20 30 JFEDRP CCc1nnc(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)n1CCC[N@@H+]1CCCO[C@H](C)C1 ZINC001293068653 1065721313 /nfs/dbraw/zinc/72/13/13/1065721313.db2.gz KPQIMVLFMSQNRV-JOCHJYFZSA-N 2 0 465.646 2.925 20 30 JFEDRP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CC[NH+](CC)C2)CC[N@@H+]1CCOC ZINC001293545087 1066064104 /nfs/dbraw/zinc/06/41/04/1066064104.db2.gz WWIVPGDACHIENH-FYYLOGMGSA-N 2 0 451.619 2.706 20 30 JFEDRP C#C[C@@H](C)N(C)c1nnc(-c2ccc(C#N)cc2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001286282830 1060042429 /nfs/dbraw/zinc/04/24/29/1060042429.db2.gz SJMFCKGGTGOBRI-OAQYLSRUSA-N 2 0 454.582 2.882 20 30 JFEDRP C#CCN(CC)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC1(SC)CC[NH+](C)CC1 ZINC001286450396 1060335172 /nfs/dbraw/zinc/33/51/72/1060335172.db2.gz RCUWGQZAVWBNJL-UHFFFAOYSA-N 2 0 495.741 2.930 20 30 JFEDRP CCCC[N@H+](C)CC1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[NH+](C)C2)CC1 ZINC001294206909 1061710138 /nfs/dbraw/zinc/71/01/38/1061710138.db2.gz UATCGNSZVAXUIC-SANMLTNESA-N 2 0 465.646 2.832 20 30 JFEDRP COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)CC2 ZINC001164786695 721450050 /nfs/dbraw/zinc/45/00/50/721450050.db2.gz NHSYKEHEEIHRCA-QFIPXVFZSA-N 2 0 453.631 2.723 20 30 JFEDRP C#CCN(C)c1nnc(-c2ccc(Cl)nc2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001286367085 1060131059 /nfs/dbraw/zinc/13/10/59/1060131059.db2.gz FHIAWHBUWNGREJ-UHFFFAOYSA-N 2 0 450.978 2.670 20 30 JFEDRP CCC[N@H+](C)C[C@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H](C)C[NH+]2CCOCC2)C1 ZINC001294461493 1062011056 /nfs/dbraw/zinc/01/10/56/1062011056.db2.gz ZZCHQYYNFXIEBD-JTHBVZDNSA-N 2 0 465.646 2.953 20 30 JFEDRP CC(C)[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+]2CCC(C)CC2)CC1 ZINC001291185417 1063285750 /nfs/dbraw/zinc/28/57/50/1063285750.db2.gz CZHGEAYNINPJFA-UHFFFAOYSA-N 2 0 451.619 2.991 20 30 JFEDRP CC[N@@H+]1CC[C@@H](Cn2c(CC[NH+]3CCN(c4ccccc4)CC3)nnc2N(C)C[C@@H](C)C#N)C1 ZINC001296050768 1064110495 /nfs/dbraw/zinc/11/04/95/1064110495.db2.gz UUYWNHZDJLPXTG-XZOQPEGZSA-N 2 0 464.662 2.580 20 30 JFEDRP CC[NH+]1CCN([C@H](C)Cn2c(COc3ccc(C#N)cc3)nnc2N2CC[NH+](C(C)(C)C)CC2)CC1 ZINC001296134754 1064236607 /nfs/dbraw/zinc/23/66/07/1064236607.db2.gz PWAGMWNHDQYJBF-JOCHJYFZSA-N 2 0 494.688 2.675 20 30 JFEDRP CC[NH+](CC)[C@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H](N2CC[NH+](CC)CC2)C1 ZINC001296180341 1064311377 /nfs/dbraw/zinc/31/13/77/1064311377.db2.gz MVCQOODSQKTKOF-ZJSXRUAMSA-N 2 0 464.662 2.763 20 30 JFEDRP CC[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@H](C2CC2)[NH+](C)C)CC[N@@H+]1CCOC ZINC001293562867 1066076154 /nfs/dbraw/zinc/07/61/54/1066076154.db2.gz WKPXFGYQCXCWTH-DHIUTWEWSA-N 2 0 451.619 2.704 20 30 JFEDRP CC[NH+](CC)CCOCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[N@@H+]2CCCC[C@H]2C1 ZINC001295545874 1063580648 /nfs/dbraw/zinc/58/06/48/1063580648.db2.gz WAJNBWCFKYCLDQ-QHCPKHFHSA-N 2 0 451.619 2.850 20 30 JFEDRP CC[N@@H+]1C[C@@H](C)N(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)C[C@@H]1C ZINC001295982337 1064034702 /nfs/dbraw/zinc/03/47/02/1064034702.db2.gz DQMMOOSVACWCLS-VQTJNVASSA-N 2 0 451.619 2.846 20 30 JFEDRP CC[N@@H+]1C[C@H](C)N(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)C[C@@H]1C ZINC001295982335 1064034724 /nfs/dbraw/zinc/03/47/24/1064034724.db2.gz DQMMOOSVACWCLS-PMACEKPBSA-N 2 0 451.619 2.846 20 30 JFEDRP CC[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@H](C2CC2)[NH+](C)C)CC[N@@H+]1CCOC ZINC001293562870 1066076225 /nfs/dbraw/zinc/07/62/25/1066076225.db2.gz WKPXFGYQCXCWTH-XZOQPEGZSA-N 2 0 451.619 2.704 20 30 JFEDRP