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@H]1CCC[N@@H+]1CC(=O)NNC(=O)C1CC1)C(=O)[O-] ZINC000828222932 603577653 /nfs/dbraw/zinc/57/76/53/603577653.db2.gz FFHBPQAZKQDSND-SNVBAGLBSA-N 0 2 298.343 -0.382 20 50 CBGDLN CN(C[C@H]1CCC[N@H+]1CC(=O)NNC(=O)C1CC1)C(=O)[O-] ZINC000828222932 603577656 /nfs/dbraw/zinc/57/76/56/603577656.db2.gz FFHBPQAZKQDSND-SNVBAGLBSA-N 0 2 298.343 -0.382 20 50 CBGDLN C[N@H+](CC(=O)NNC(=O)C(C)(C)C)C(C)(C)C(=O)[O-] ZINC000830676432 601004759 /nfs/dbraw/zinc/00/47/59/601004759.db2.gz FOAWHBMTCNKQBA-UHFFFAOYSA-N 0 2 273.333 -0.025 20 50 CBGDLN C[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C(C)(C)C(=O)[O-] ZINC000830676432 601004762 /nfs/dbraw/zinc/00/47/62/601004762.db2.gz FOAWHBMTCNKQBA-UHFFFAOYSA-N 0 2 273.333 -0.025 20 50 CBGDLN Cc1cc(NNC(=O)[C@@H]2CN(C(=O)[O-])CCO2)nc(C)[nH+]1 ZINC000830122296 605351088 /nfs/dbraw/zinc/35/10/88/605351088.db2.gz LKILJRMJGBSUBP-VIFPVBQESA-N 0 2 295.299 -0.085 20 50 CBGDLN O=C([O-])NCC(=O)NNC(=O)CCCn1cc[nH+]c1 ZINC000834200746 605444558 /nfs/dbraw/zinc/44/45/58/605444558.db2.gz PMRFYSOUKKUMRB-UHFFFAOYSA-N 0 2 269.261 -0.922 20 50 CBGDLN O=C([O-])NCCC(=O)NNC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000834227649 605845794 /nfs/dbraw/zinc/84/57/94/605845794.db2.gz YQRMSUSHFHXFSJ-QMMMGPOBSA-N 0 2 295.299 -0.749 20 50 CBGDLN O=C(CO)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826415086 608628754 /nfs/dbraw/zinc/62/87/54/608628754.db2.gz RADBDYRHQJXGCR-UHFFFAOYSA-N 0 2 269.652 -0.650 20 50 CBGDLN CCC[N@H+](CC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C ZINC000829473350 604966732 /nfs/dbraw/zinc/96/67/32/604966732.db2.gz XCLNWGBUBQSLAW-UHFFFAOYSA-N 0 2 273.333 -0.024 20 50 CBGDLN CCC[N@@H+](CC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C ZINC000829473350 604966735 /nfs/dbraw/zinc/96/67/35/604966735.db2.gz XCLNWGBUBQSLAW-UHFFFAOYSA-N 0 2 273.333 -0.024 20 50 CBGDLN O=C(NNc1ncc(F)cn1)c1cc(-c2nn[nH]n2)c[nH]1 ZINC000826449881 608022963 /nfs/dbraw/zinc/02/29/63/608022963.db2.gz NMHHRQRJRODTQG-UHFFFAOYSA-N 0 2 289.234 -0.119 20 50 CBGDLN O=C([O-])NNC(=O)Nc1cnn(CC[NH+]2CCOCC2)c1 ZINC000833281042 601314928 /nfs/dbraw/zinc/31/49/28/601314928.db2.gz UTLCVKLAEVJCMC-UHFFFAOYSA-N 0 2 298.303 -0.481 20 50 CBGDLN C[N@H+](CC(=O)NNC(=O)C1CC1)[C@@H]1CCN(C(=O)[O-])C1 ZINC000828108343 603541265 /nfs/dbraw/zinc/54/12/65/603541265.db2.gz PJOKEHFLFIMKSJ-SECBINFHSA-N 0 2 284.316 -0.772 20 50 CBGDLN C[N@@H+](CC(=O)NNC(=O)C1CC1)[C@@H]1CCN(C(=O)[O-])C1 ZINC000828108343 603541266 /nfs/dbraw/zinc/54/12/66/603541266.db2.gz PJOKEHFLFIMKSJ-SECBINFHSA-N 0 2 284.316 -0.772 20 50 CBGDLN Cc1cc(NNC(=O)[C@H]2CN(C(=O)[O-])CCO2)nc(C)[nH+]1 ZINC000830122294 605350975 /nfs/dbraw/zinc/35/09/75/605350975.db2.gz LKILJRMJGBSUBP-SECBINFHSA-N 0 2 295.299 -0.085 20 50 CBGDLN O=C([O-])C[N@H+](CC(=O)NNC(=O)C1CC1)C1CCCC1 ZINC000833247546 602332549 /nfs/dbraw/zinc/33/25/49/602332549.db2.gz NCJOAPTUHNXJBT-UHFFFAOYSA-N 0 2 283.328 -0.127 20 50 CBGDLN O=C([O-])C[N@@H+](CC(=O)NNC(=O)C1CC1)C1CCCC1 ZINC000833247546 602332550 /nfs/dbraw/zinc/33/25/50/602332550.db2.gz NCJOAPTUHNXJBT-UHFFFAOYSA-N 0 2 283.328 -0.127 20 50 CBGDLN C[C@@H](CNC(=O)[O-])[N@H+](C)CC(=O)NNC(=O)C(C)(C)C ZINC000824967153 603563006 /nfs/dbraw/zinc/56/30/06/603563006.db2.gz OWZIVNONRTYXAQ-QMMMGPOBSA-N 0 2 288.348 -0.232 20 50 CBGDLN C[C@@H](CNC(=O)[O-])[N@@H+](C)CC(=O)NNC(=O)C(C)(C)C ZINC000824967153 603563010 /nfs/dbraw/zinc/56/30/10/603563010.db2.gz OWZIVNONRTYXAQ-QMMMGPOBSA-N 0 2 288.348 -0.232 20 50 CBGDLN CC(C)(C)C(=O)NNC(=O)C[NH2+][C@@]1(C(=O)[O-])CCOC1 ZINC000833422156 604483858 /nfs/dbraw/zinc/48/38/58/604483858.db2.gz XBHAPZTXPHFLPK-LBPRGKRZSA-N 0 2 287.316 -0.987 20 50 CBGDLN O=C(NNc1ncc(F)cn1)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000826449981 608075931 /nfs/dbraw/zinc/07/59/31/608075931.db2.gz RNQHLTGGXJIFJG-UHFFFAOYSA-N 0 2 289.234 -0.119 20 50 CBGDLN O=C([O-])NC[C@H]1CCC[N@@H+]1CC(=O)NNC(=O)C1CC1 ZINC000832573349 603569805 /nfs/dbraw/zinc/56/98/05/603569805.db2.gz NBZVYGVRSSVNTN-SECBINFHSA-N 0 2 284.316 -0.724 20 50 CBGDLN O=C([O-])NC[C@H]1CCC[N@H+]1CC(=O)NNC(=O)C1CC1 ZINC000832573349 603569807 /nfs/dbraw/zinc/56/98/07/603569807.db2.gz NBZVYGVRSSVNTN-SECBINFHSA-N 0 2 284.316 -0.724 20 50 CBGDLN O=C([O-])NCCOCC(=O)NNc1cc[nH+]cc1Cl ZINC000832669436 603805816 /nfs/dbraw/zinc/80/58/16/603805816.db2.gz ZFQSNKKIHBNLMZ-UHFFFAOYSA-N 0 2 288.691 -0.116 20 50 CBGDLN O=C([O-])NCC(=O)NNC(=O)NCCCCn1cc[nH+]c1 ZINC000834204687 605507266 /nfs/dbraw/zinc/50/72/66/605507266.db2.gz KIWBGKGFJZLDQA-UHFFFAOYSA-N 0 2 298.303 -0.739 20 50 CBGDLN C[C@H](O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824677310 608627360 /nfs/dbraw/zinc/62/73/60/608627360.db2.gz CYDADKOSFSCMIG-BYPYZUCNSA-N 0 2 283.679 -0.261 20 50 CBGDLN NC(=O)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826390686 608630645 /nfs/dbraw/zinc/63/06/45/608630645.db2.gz IZRHZYJFVWXRHB-UHFFFAOYSA-N 0 2 296.678 -0.766 20 50 CBGDLN C[N@H+](CC(=O)NNC(=O)C1CC1)[C@H]1CCN(C(=O)[O-])C1 ZINC000828108345 603541597 /nfs/dbraw/zinc/54/15/97/603541597.db2.gz PJOKEHFLFIMKSJ-VIFPVBQESA-N 0 2 284.316 -0.772 20 50 CBGDLN C[N@@H+](CC(=O)NNC(=O)C1CC1)[C@H]1CCN(C(=O)[O-])C1 ZINC000828108345 603541604 /nfs/dbraw/zinc/54/16/04/603541604.db2.gz PJOKEHFLFIMKSJ-VIFPVBQESA-N 0 2 284.316 -0.772 20 50 CBGDLN O=C([O-])NCC(=O)NNC(=O)c1cccc2[nH+]ccn21 ZINC000834203516 605449281 /nfs/dbraw/zinc/44/92/81/605449281.db2.gz VWBHPBABDDEHST-UHFFFAOYSA-N 0 2 277.240 -0.637 20 50 CBGDLN O=C([O-])NNC(=O)Nc1ccn(CC[NH+]2CCOCC2)n1 ZINC000833280102 601069741 /nfs/dbraw/zinc/06/97/41/601069741.db2.gz AMRJBKYQBKBJTR-UHFFFAOYSA-N 0 2 298.303 -0.481 20 50 CBGDLN O=C([O-])NCCC(=O)NNC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000834227648 605845680 /nfs/dbraw/zinc/84/56/80/605845680.db2.gz YQRMSUSHFHXFSJ-MRVPVSSYSA-N 0 2 295.299 -0.749 20 50 CBGDLN O=C([O-])NCCCC(=O)NNC(=O)Cn1cc[nH+]c1 ZINC000834232262 605979751 /nfs/dbraw/zinc/97/97/51/605979751.db2.gz YEJVMNLYUNWOEB-UHFFFAOYSA-N 0 2 269.261 -0.922 20 50 CBGDLN O=C(NNc1ncc(F)cn1)c1c[nH]c(-c2nn[nH]n2)c1 ZINC000826449916 609230587 /nfs/dbraw/zinc/23/05/87/609230587.db2.gz OPNXFNBFDYOQEM-UHFFFAOYSA-N 0 2 289.234 -0.119 20 50 CBGDLN O=C([O-])C[N@H+](CC(=O)NNC(=O)C1CC1)C1CCOCC1 ZINC000833247482 601045913 /nfs/dbraw/zinc/04/59/13/601045913.db2.gz LAXMUICLQCQXBG-UHFFFAOYSA-N 0 2 299.327 -0.891 20 50 CBGDLN O=C([O-])C[N@@H+](CC(=O)NNC(=O)C1CC1)C1CCOCC1 ZINC000833247482 601045918 /nfs/dbraw/zinc/04/59/18/601045918.db2.gz LAXMUICLQCQXBG-UHFFFAOYSA-N 0 2 299.327 -0.891 20 50 CBGDLN O=C([O-])NC[C@@H]1CCC[N@@H+]1CC(=O)NNC(=O)C1CC1 ZINC000832573350 603569972 /nfs/dbraw/zinc/56/99/72/603569972.db2.gz NBZVYGVRSSVNTN-VIFPVBQESA-N 0 2 284.316 -0.724 20 50 CBGDLN O=C([O-])NC[C@@H]1CCC[N@H+]1CC(=O)NNC(=O)C1CC1 ZINC000832573350 603569974 /nfs/dbraw/zinc/56/99/74/603569974.db2.gz NBZVYGVRSSVNTN-VIFPVBQESA-N 0 2 284.316 -0.724 20 50 CBGDLN CN(C[C@@H]1CCC[N@@H+]1CC(=O)NNC(=O)C1CC1)C(=O)[O-] ZINC000828222931 603577547 /nfs/dbraw/zinc/57/75/47/603577547.db2.gz FFHBPQAZKQDSND-JTQLQIEISA-N 0 2 298.343 -0.382 20 50 CBGDLN CN(C[C@@H]1CCC[N@H+]1CC(=O)NNC(=O)C1CC1)C(=O)[O-] ZINC000828222931 603577549 /nfs/dbraw/zinc/57/75/49/603577549.db2.gz FFHBPQAZKQDSND-JTQLQIEISA-N 0 2 298.343 -0.382 20 50 CBGDLN CN(C(=O)[O-])[C@H]1CC[N@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC000827882662 603838942 /nfs/dbraw/zinc/83/89/42/603838942.db2.gz QREJZFOMORWBDI-VIFPVBQESA-N 0 2 284.316 -0.772 20 50 CBGDLN CN(C(=O)[O-])[C@H]1CC[N@@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC000827882662 603838945 /nfs/dbraw/zinc/83/89/45/603838945.db2.gz QREJZFOMORWBDI-VIFPVBQESA-N 0 2 284.316 -0.772 20 50 CBGDLN CN(C)C(=O)NNC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000827976729 605675150 /nfs/dbraw/zinc/67/51/50/605675150.db2.gz YLQKHBPNAKHKAU-UHFFFAOYSA-N 0 2 287.320 -0.979 20 50 CBGDLN O=C(NNC(=O)c1ccccn1)c1c[nH]c(-c2nn[nH]n2)c1 ZINC000826445230 609407337 /nfs/dbraw/zinc/40/73/37/609407337.db2.gz LLAWFCMTAMBMEK-UHFFFAOYSA-N 0 2 298.266 -0.335 20 50 CBGDLN O=C(NNC(=O)c1ccccn1)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000826445107 607679958 /nfs/dbraw/zinc/67/99/58/607679958.db2.gz HDXIFOOGSUXLLM-UHFFFAOYSA-N 0 2 298.266 -0.335 20 50 CBGDLN CCNC(=O)NNC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000827256720 605668299 /nfs/dbraw/zinc/66/82/99/605668299.db2.gz QCOCYISEELMOEG-UHFFFAOYSA-N 0 2 287.320 -0.931 20 50 CBGDLN C[C@@H](O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824677311 608627436 /nfs/dbraw/zinc/62/74/36/608627436.db2.gz CYDADKOSFSCMIG-SCSAIBSYSA-N 0 2 283.679 -0.261 20 50 CBGDLN C[C@H](CNC(=O)[O-])[N@H+](C)CC(=O)NNC(=O)C(C)(C)C ZINC000824967152 603562499 /nfs/dbraw/zinc/56/24/99/603562499.db2.gz OWZIVNONRTYXAQ-MRVPVSSYSA-N 0 2 288.348 -0.232 20 50 CBGDLN C[C@H](CNC(=O)[O-])[N@@H+](C)CC(=O)NNC(=O)C(C)(C)C ZINC000824967152 603562502 /nfs/dbraw/zinc/56/25/02/603562502.db2.gz OWZIVNONRTYXAQ-MRVPVSSYSA-N 0 2 288.348 -0.232 20 50 CBGDLN CN(C(=O)[O-])[C@@H]1CC[N@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC000827882661 603839258 /nfs/dbraw/zinc/83/92/58/603839258.db2.gz QREJZFOMORWBDI-SECBINFHSA-N 0 2 284.316 -0.772 20 50 CBGDLN CN(C(=O)[O-])[C@@H]1CC[N@@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC000827882661 603839263 /nfs/dbraw/zinc/83/92/63/603839263.db2.gz QREJZFOMORWBDI-SECBINFHSA-N 0 2 284.316 -0.772 20 50 CBGDLN CC(C)(C)C(=O)NNC(=O)C[NH2+][C@]1(C(=O)[O-])CCOC1 ZINC000833422154 604483771 /nfs/dbraw/zinc/48/37/71/604483771.db2.gz XBHAPZTXPHFLPK-GFCCVEGCSA-N 0 2 287.316 -0.987 20 50 CBGDLN CC(C)C(=O)NNC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000824044600 605578218 /nfs/dbraw/zinc/57/82/18/605578218.db2.gz WBZHNYNTWVTMOE-UHFFFAOYSA-N 0 2 286.332 -0.478 20 50 CBGDLN O=C([O-])NC1CC[NH+](CC(=O)NN=c2nccc[nH]2)CC1 ZINC000832387007 605614351 /nfs/dbraw/zinc/61/43/51/605614351.db2.gz WSHGXVSEGMBOEG-UHFFFAOYSA-N 0 2 294.315 -0.348 20 50 CBGDLN