smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)C(=O)CN1CCOCC2(CCN(c3cnc(Cl)nc3Oc3cccc(C#N)c3)CC2)C1 ZINC001164875736 721292859 /nfs/dbraw/zinc/29/28/59/721292859.db2.gz GHMWMPWPIWFODK-UHFFFAOYSA-N 0 1 484.988 2.801 20 30 JFEDMN CN(C)C(=O)CN1CCOCC2(CCN(c3cnc(Cl)nc3Oc3ccc(C#N)cc3)CC2)C1 ZINC001164879614 721292918 /nfs/dbraw/zinc/29/29/18/721292918.db2.gz XFLHCBBKDDDIKX-UHFFFAOYSA-N 0 1 484.988 2.801 20 30 JFEDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4cc(C#N)c5cc([N+](=O)[O-])ccc5n4)C3)O2)CC1 ZINC001164892786 721448270 /nfs/dbraw/zinc/44/82/70/721448270.db2.gz YFRPRKLUTLIUCM-HYBUGGRVSA-N 0 1 450.543 2.780 20 30 JFEDMN CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4cc(C#N)c5cc([N+](=O)[O-])ccc5n4)C3)O2)CC1 ZINC001164892785 721448431 /nfs/dbraw/zinc/44/84/31/721448431.db2.gz YFRPRKLUTLIUCM-GBXCKJPGSA-N 0 1 450.543 2.780 20 30 JFEDMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4cc(C#N)c5cc([N+](=O)[O-])ccc5n4)C3)O2)CC1 ZINC001164892787 721448522 /nfs/dbraw/zinc/44/85/22/721448522.db2.gz YFRPRKLUTLIUCM-RDPSFJRHSA-N 0 1 450.543 2.780 20 30 JFEDMN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164963277 722059869 /nfs/dbraw/zinc/05/98/69/722059869.db2.gz VGLRYAJNHULIPZ-OAQYLSRUSA-N 0 1 486.576 2.924 20 30 JFEDMN CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@H]2CN(Cc3cccnc3)CCO[C@@H]2C1 ZINC001164983107 722108767 /nfs/dbraw/zinc/10/87/67/722108767.db2.gz YHLQBJBPKUKGBR-FXAWDEMLSA-N 0 1 455.946 2.906 20 30 JFEDMN C#C[C@@H](C)N(C)c1nnc(C(=O)NC(CC)CC)n1C[C@@H](C)N1CCN(c2ccccc2)CC1 ZINC001286269706 1060028449 /nfs/dbraw/zinc/02/84/49/1060028449.db2.gz HMYIBPYYEZMNFQ-NHCUHLMSSA-N 0 1 465.646 2.865 20 30 JFEDMN C#C[C@@H](C)N(C)c1nnc(-c2cccc(OC)c2)n1Cc1ccc(N2CCN(CC)CC2)nc1 ZINC001286278268 1060036275 /nfs/dbraw/zinc/03/62/75/1060036275.db2.gz BSKBRRXTNUWCIC-HXUWFJFHSA-N 0 1 459.598 2.997 20 30 JFEDMN C#C[C@@H](C)N(C)c1nnc(CCN2CCN(c3ccccc3)CC2)n1Cc1ccc(N(C)C)nc1 ZINC001286302147 1060053946 /nfs/dbraw/zinc/05/39/46/1060053946.db2.gz KLNNUUZWACFTMC-JOCHJYFZSA-N 0 1 472.641 2.610 20 30 JFEDMN C#C[C@H](C)N(C)c1nnc(CCN2CCN(c3ccccc3)CC2)n1C[C@H]1CCC[C@@H]1OC ZINC001286304552 1060057166 /nfs/dbraw/zinc/05/71/66/1060057166.db2.gz WWRUTKAOWQYQBH-ZDXQCDESSA-N 0 1 450.631 2.916 20 30 JFEDMN C#Cc1cccc(NC(=O)CN(C)c2nnc(C(C)(C)C)n2C[C@@H]2CN(CC(C)C)CCO2)c1 ZINC001286308995 1060062481 /nfs/dbraw/zinc/06/24/81/1060062481.db2.gz NEACXZLUJHCPGQ-QFIPXVFZSA-N 0 1 466.630 2.989 20 30 JFEDMN C#Cc1cccc(NC(=O)CN(C)c2nnc(C3CC3)n2C[C@@H]2CN(CC(C)C)CCO2)c1 ZINC001286309362 1060063492 /nfs/dbraw/zinc/06/34/92/1060063492.db2.gz KRTJRBWPCXUIDP-QFIPXVFZSA-N 0 1 450.587 2.569 20 30 JFEDMN C#Cc1cccc(NC(=O)CN(C)c2nnc([C@H]3CCCCO3)n2C[C@H]2CN(CC(C)C)CCO2)c1 ZINC001286312351 1060073650 /nfs/dbraw/zinc/07/36/50/1060073650.db2.gz WWQLVIJHEBEGMW-DNQXCXABSA-N 0 1 494.640 2.933 20 30 JFEDMN C#CCCCCn1c(-c2ccccc2)nnc1N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 ZINC001286318341 1060078988 /nfs/dbraw/zinc/07/89/88/1060078988.db2.gz NFEPENCVLCHEHE-DEOSSOPVSA-N 0 1 450.631 2.980 20 30 JFEDMN C#CCCCCn1c(CCN2CCN(c3ccccc3)CC2)nnc1N1CCC[C@H](NC(C)=O)C1 ZINC001286334838 1060088398 /nfs/dbraw/zinc/08/83/98/1060088398.db2.gz ZPECCRZQVXBPOD-DEOSSOPVSA-N 0 1 477.657 2.551 20 30 JFEDMN C#CCCCCn1c(Cn2nc(C)cc2C)nnc1N1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC001286336863 1060090706 /nfs/dbraw/zinc/09/07/06/1060090706.db2.gz PJGRNAKTLLXRFL-XMMPIXPASA-N 0 1 461.614 2.799 20 30 JFEDMN C#CCCCn1c(-c2cc(Br)c[nH]2)nnc1N1CCc2[nH]c(=O)c(C#N)cc2C1 ZINC001286337336 1060091642 /nfs/dbraw/zinc/09/16/42/1060091642.db2.gz DWBOINQWEZZSIP-UHFFFAOYSA-N 0 1 452.316 2.984 20 30 JFEDMN C#CCN(C)c1nnc(CCOc2ccccc2)n1Cc1ccc(N2CCN(CC)CC2)nc1 ZINC001286379088 1060143359 /nfs/dbraw/zinc/14/33/59/1060143359.db2.gz GBKBIJBALQPDGP-UHFFFAOYSA-N 0 1 459.598 2.554 20 30 JFEDMN C#CCN(c1nnc(Cc2ccccc2C)n1C[C@@H]1CCCCN1CC)[C@H]1CCS(=O)(=O)C1 ZINC001286395235 1060256004 /nfs/dbraw/zinc/25/60/04/1060256004.db2.gz RSIZBYUNBRQHKZ-GOTSBHOMSA-N 0 1 469.655 2.678 20 30 JFEDMN C#CCN(c1nnc(COc2cc(C)cc(C)c2)n1CCCN1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC001286396487 1060262933 /nfs/dbraw/zinc/26/29/33/1060262933.db2.gz PYFUGDRCXVKHAH-JOCHJYFZSA-N 0 1 485.654 2.587 20 30 JFEDMN C#CCN(c1nnc([C@@H]2CCO[C@H]2C(C)(C)C)n1CCN1CCC[C@@H](C)C1)[C@H]1CCS(=O)(=O)C1 ZINC001286397625 1060269225 /nfs/dbraw/zinc/26/92/25/1060269225.db2.gz BNLLNHJYFGRADK-CIAFKFPVSA-N 0 1 491.702 2.555 20 30 JFEDMN C#CCN(CC#C)c1nnc(-c2cccc(OC)c2)n1Cc1ccc(N2CCN(CC)CC2)nc1 ZINC001286403749 1060287067 /nfs/dbraw/zinc/28/70/67/1060287067.db2.gz LPISINZKUJUCQH-UHFFFAOYSA-N 0 1 469.593 2.612 20 30 JFEDMN C#CCN(CC#CC)c1nnc(C(=O)N2CCCC2)n1C[C@@H](c1cccc(OC)c1)N1CCCC1 ZINC001286415024 1060301676 /nfs/dbraw/zinc/30/16/76/1060301676.db2.gz IESBPPITFPQDBO-DEOSSOPVSA-N 0 1 474.609 2.823 20 30 JFEDMN C#CCN(CC#C)c1nnc(CCN2CCN(c3ccccc3)CC2)n1Cc1oc(CC)nc1C ZINC001286414909 1060301719 /nfs/dbraw/zinc/30/17/19/1060301719.db2.gz DZWXELWVNPDBML-UHFFFAOYSA-N 0 1 471.609 2.623 20 30 JFEDMN C#CCN(CC#CC)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CCN1CCC(C)CC1 ZINC001286421338 1060308782 /nfs/dbraw/zinc/30/87/82/1060308782.db2.gz OWVMOZVHVPDNFX-UHFFFAOYSA-N 0 1 453.612 2.543 20 30 JFEDMN C#CCN(CC#CC)c1nnc(CCN2CCN(c3ccccc3)CC2)n1C[C@H]1CCC[C@@H](O)C1 ZINC001286432270 1060323612 /nfs/dbraw/zinc/32/36/12/1060323612.db2.gz CWNOJHJUEROABO-AZGAKELHSA-N 0 1 474.653 2.657 20 30 JFEDMN C#CCN(CC#CC)c1nnc(CCN2CCN(c3ccccc3)CC2)n1C[C@@H]1CCC[C@@H](O)C1 ZINC001286432269 1060323654 /nfs/dbraw/zinc/32/36/54/1060323654.db2.gz CWNOJHJUEROABO-AOYPEHQESA-N 0 1 474.653 2.657 20 30 JFEDMN C#CCN(CC#CC)c1nnc([C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2)n1C[C@@H]1CN(CC(C)C)CCO1 ZINC001286433590 1060325690 /nfs/dbraw/zinc/32/56/90/1060325690.db2.gz XOJTWQCUFFNOML-ZRBLBEILSA-N 0 1 498.672 2.869 20 30 JFEDMN C#CCN(CCOC)c1nnc(Cc2csc(C)n2)n1CC(C)(C)N1C[C@H](C)O[C@@H](C)C1 ZINC001286467598 1060356050 /nfs/dbraw/zinc/35/60/50/1060356050.db2.gz YNNYKYOUQUNKCN-ROUUACIJSA-N 0 1 460.648 2.608 20 30 JFEDMN C#CCN1CCN(c2nnc(CCCc3ccccc3)n2C[C@H]2CN(CC(C)C)CCO2)CC1 ZINC001286483381 1060407661 /nfs/dbraw/zinc/40/76/61/1060407661.db2.gz INZGXVCRCJVFTJ-RUZDIDTESA-N 0 1 464.658 2.565 20 30 JFEDMN C#CCSCCn1c(-c2cc(-c3ccccc3)[nH]n2)nnc1N1CCN(CCOC)[C@@H](C)C1 ZINC001286499159 1060521185 /nfs/dbraw/zinc/52/11/85/1060521185.db2.gz FGTLGEKZVLRJSH-IBGZPJMESA-N 0 1 465.627 2.859 20 30 JFEDMN C=C(Br)Cn1c([C@@H]2CCCCO2)nnc1N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001286538015 1060580043 /nfs/dbraw/zinc/58/00/43/1060580043.db2.gz LBOSTZONEHSWHP-UXHICEINSA-N 0 1 497.482 2.660 20 30 JFEDMN C=C(Br)Cn1c([C@@H]2CCOC2)nnc1N(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1 ZINC001286540412 1060583735 /nfs/dbraw/zinc/58/37/35/1060583735.db2.gz AQNZOXCBFABKOK-YQVWRLOYSA-N 0 1 478.439 2.943 20 30 JFEDMN C=C(Br)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(CCOC)[C@@H](CC)C1 ZINC001286541954 1060586311 /nfs/dbraw/zinc/58/63/11/1060586311.db2.gz GNMPCLZEBPXMCO-SFHVURJKSA-N 0 1 466.428 2.595 20 30 JFEDMN C=C(C)[C@@H]1OCC[C@H]1Cn1c(-c2cnccn2)nnc1N1CCN(CCOCC)[C@@H](CC)C1 ZINC001286561746 1060636865 /nfs/dbraw/zinc/63/68/65/1060636865.db2.gz OHOZGLRVGSQGFB-ONTIZHBOSA-N 0 1 455.607 2.653 20 30 JFEDMN C=C(C)[C@@H]1OCC[C@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN(CCOC)[C@@H](C)C1 ZINC001286566428 1060654812 /nfs/dbraw/zinc/65/48/12/1060654812.db2.gz MTFPPKJMZFOIMT-XTJBDQBJSA-N 0 1 480.613 2.867 20 30 JFEDMN C=C(C)COCCn1c([C@H]2COCCN2C(=O)OC(C)(C)C)nnc1N1CCN(C(C)C)CC1 ZINC001286606973 1060715784 /nfs/dbraw/zinc/71/57/84/1060715784.db2.gz AADAWJVVLKZYAO-HXUWFJFHSA-N 0 1 478.638 2.710 20 30 JFEDMN C=C(C)COCCn1c([C@H]2COCCN2C(=O)OC(C)(C)C)nnc1N1CCN2CCCC[C@H]2C1 ZINC001286606999 1060716333 /nfs/dbraw/zinc/71/63/33/1060716333.db2.gz ALXIFWRERLUWEY-LEWJYISDSA-N 0 1 490.649 2.854 20 30 JFEDMN C=C(C)COCCn1c(Cc2ccsc2)nnc1N1CCCN(Cc2cnn(C)c2)CC1 ZINC001286611389 1060722087 /nfs/dbraw/zinc/72/20/87/1060722087.db2.gz JDTZVCUZUKCOQT-UHFFFAOYSA-N 0 1 455.632 2.969 20 30 JFEDMN C=C(Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CCOCC)[C@H](CC)C1)c1ccccc1 ZINC001286617829 1060733372 /nfs/dbraw/zinc/73/33/72/1060733372.db2.gz UBRRSMHHZJBCFN-YADHBBJMSA-N 0 1 452.603 2.880 20 30 JFEDMN C=C(Cl)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N1CCN(CCOCC)[C@@H](CC)C1 ZINC001286626854 1060745980 /nfs/dbraw/zinc/74/59/80/1060745980.db2.gz LPPPAGNKOOZNSR-SFHVURJKSA-N 0 1 496.081 2.928 20 30 JFEDMN C=C1CCN(c2nnc(CNC(=O)c3cccs3)n2C[C@@H]2CN(CC(C)C)CCO2)CC1 ZINC001286647465 1060764001 /nfs/dbraw/zinc/76/40/01/1060764001.db2.gz GXWOIMOKWAUPCI-IBGZPJMESA-N 0 1 458.632 2.783 20 30 JFEDMN C=C1CCN(c2nnc(CNC(=O)c3cccs3)n2C[C@H]2CN(CC(C)C)CCO2)CC1 ZINC001286647466 1060764105 /nfs/dbraw/zinc/76/41/05/1060764105.db2.gz GXWOIMOKWAUPCI-LJQANCHMSA-N 0 1 458.632 2.783 20 30 JFEDMN C=CCCOCCn1c(-c2ccc(C#N)cc2)nnc1N1CCC[C@@H](CN2CCOCC2)C1 ZINC001286707827 1060822311 /nfs/dbraw/zinc/82/23/11/1060822311.db2.gz KKHLKLABSXKDDM-QFIPXVFZSA-N 0 1 450.587 2.958 20 30 JFEDMN C=CCN(CC=C)[C@@H](Cn1c(-c2cccc(C)n2)nnc1N1CCS(=O)(=O)CC1)C(C)C ZINC001286750827 1060878302 /nfs/dbraw/zinc/87/83/02/1060878302.db2.gz HTQCIWNKOZQQER-NRFANRHFSA-N 0 1 458.632 2.582 20 30 JFEDMN C=CCO[C@@H]1CCN(c2nnc(Cn3nc(C)cc3C)n2CC(C)(C)N2C[C@H](C)O[C@@H](C)C2)C1 ZINC001286812388 1061005504 /nfs/dbraw/zinc/00/55/04/1061005504.db2.gz LCMPVUPAQFMHAH-FDFHNCONSA-N 0 1 471.650 2.809 20 30 JFEDMN C=CCS(=O)(=O)CCn1c(-c2cccc(C)n2)nnc1N1CC[C@H](N(C)Cc2ccccc2)C1 ZINC001286819263 1061040523 /nfs/dbraw/zinc/04/05/23/1061040523.db2.gz FTFPXSBXWAJOEC-QFIPXVFZSA-N 0 1 480.638 2.960 20 30 JFEDMN CC(=O)N1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@H](c2ccco2)N(C)C)[C@@H](C)C1 ZINC001286882190 1061309853 /nfs/dbraw/zinc/30/98/53/1061309853.db2.gz FDQRRXZDTGXOIY-PGRDOPGGSA-N 0 1 477.569 2.682 20 30 JFEDMN C[C@@H](C#N)CN(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@H](c1ccco1)N(C)C ZINC001286959802 1061730474 /nfs/dbraw/zinc/73/04/74/1061730474.db2.gz AXWARJAWLILYSQ-FXAWDEMLSA-N 0 1 485.614 2.687 20 30 JFEDMN CCCCN(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCN(c2ccccc2C#N)CC1 ZINC001294226284 1061739150 /nfs/dbraw/zinc/73/91/50/1061739150.db2.gz RVOJWMBVYDMQMC-QFIPXVFZSA-N 0 1 499.685 2.500 20 30 JFEDMN CC(C)(C)C(=O)N1CCN(c2nnc(-c3cccc(C#N)c3)n2CCN2CCSCC2)CC1 ZINC001286978867 1061801867 /nfs/dbraw/zinc/80/18/67/1061801867.db2.gz YLGQPIOMHOERJG-UHFFFAOYSA-N 0 1 467.643 2.560 20 30 JFEDMN Cc1n[nH]c(CCn2c(-c3cccc(C#N)c3)nnc2N2CCC(C(=O)N(C)C(C)C)CC2)n1 ZINC001290456599 1062235956 /nfs/dbraw/zinc/23/59/56/1062235956.db2.gz XZAXBPFRMDLAKI-UHFFFAOYSA-N 0 1 461.574 2.569 20 30 JFEDMN Cc1nnc(CCn2c(-c3cccc(C#N)c3)nnc2N2CCC(C(=O)N(C)C(C)C)CC2)[nH]1 ZINC001290456599 1062235974 /nfs/dbraw/zinc/23/59/74/1062235974.db2.gz XZAXBPFRMDLAKI-UHFFFAOYSA-N 0 1 461.574 2.569 20 30 JFEDMN CC(C)(O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN(CCc2cccs2)CC1 ZINC001287102428 1062313528 /nfs/dbraw/zinc/31/35/28/1062313528.db2.gz MIQUJILGZAIXLN-UHFFFAOYSA-N 0 1 466.611 2.926 20 30 JFEDMN 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