smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c1=O ZINC000026640629 1067060804 /nfs/dbraw/zinc/06/08/04/1067060804.db2.gz VOKXEGWKBMYGHW-UHFFFAOYSA-N 1 2 467.490 -1.431 20 30 JAEDLO C=CCN1C(=O)C(=O)N(CC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)C1=O ZINC000522976578 1067053733 /nfs/dbraw/zinc/05/37/33/1067053733.db2.gz DGWQTQZNXJEWNE-UHFFFAOYSA-N 1 2 464.504 -1.374 20 30 JAEDLO C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)C1=O ZINC000726043742 1067259331 /nfs/dbraw/zinc/25/93/31/1067259331.db2.gz RBQXADUHLILIJD-UHFFFAOYSA-N 1 2 470.446 -1.468 20 30 JAEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1 ZINC000729256836 1067030962 /nfs/dbraw/zinc/03/09/62/1067030962.db2.gz JSMQJRGMZZVJAW-UHFFFAOYSA-N 1 2 461.544 -1.296 20 30 JAEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1 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JAEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCOCC2)CC1 ZINC001539431196 1067501581 /nfs/dbraw/zinc/50/15/81/1067501581.db2.gz QDLRQGYXIZEWRK-INIZCTEOSA-N 1 2 453.569 -1.108 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCOCC2)CC1 ZINC001539431197 1067501688 /nfs/dbraw/zinc/50/16/88/1067501688.db2.gz QDLRQGYXIZEWRK-MRXNPFEDSA-N 1 2 453.569 -1.108 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC(=O)N2)CC1 ZINC001539451926 1067502305 /nfs/dbraw/zinc/50/23/05/1067502305.db2.gz FOMBEGQXPDEMEZ-CVEARBPZSA-N 1 2 451.553 -1.355 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC(=O)N2)CC1 ZINC001539451927 1067502029 /nfs/dbraw/zinc/50/20/29/1067502029.db2.gz FOMBEGQXPDEMEZ-HZPDHXFCSA-N 1 2 451.553 -1.355 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCNS(C)(=O)=O)CC1 ZINC001539452438 1067502097 /nfs/dbraw/zinc/50/20/97/1067502097.db2.gz SVZFQJUFHNLQDY-INIZCTEOSA-N 1 2 489.624 -1.695 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCNS(C)(=O)=O)CC1 ZINC001539452444 1067502283 /nfs/dbraw/zinc/50/22/83/1067502283.db2.gz SVZFQJUFHNLQDY-MRXNPFEDSA-N 1 2 489.624 -1.695 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NC(C)C)CC1 ZINC001539452658 1067502048 /nfs/dbraw/zinc/50/20/48/1067502048.db2.gz XFNYRUAZSDIIGH-INIZCTEOSA-N 1 2 453.569 -1.109 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NC(C)C)CC1 ZINC001539452659 1067502330 /nfs/dbraw/zinc/50/23/30/1067502330.db2.gz XFNYRUAZSDIIGH-MRXNPFEDSA-N 1 2 453.569 -1.109 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCOCC2)CC1 ZINC001539452814 1067502257 /nfs/dbraw/zinc/50/22/57/1067502257.db2.gz ZIGQSSNGBVNHBB-KRWDZBQOSA-N 1 2 468.580 -1.092 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCOCC2)CC1 ZINC001539452815 1067502079 /nfs/dbraw/zinc/50/20/79/1067502079.db2.gz ZIGQSSNGBVNHBB-QGZVFWFLSA-N 1 2 468.580 -1.092 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)NC(C)C)CC1 ZINC001588741397 1067524838 /nfs/dbraw/zinc/52/48/38/1067524838.db2.gz BVBJXNPLROHIEP-HNNXBMFYSA-N 1 2 461.614 -1.029 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)NC(C)C)CC1 ZINC001588741400 1067524998 /nfs/dbraw/zinc/52/49/98/1067524998.db2.gz BVBJXNPLROHIEP-OAHLLOKOSA-N 1 2 461.614 -1.029 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(C(N)=O)CCOCC2)CC1 ZINC001588742150 1067524914 /nfs/dbraw/zinc/52/49/14/1067524914.db2.gz OJWWHIAMKQCZJU-HNNXBMFYSA-N 1 2 453.569 -1.074 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(C(N)=O)CCOCC2)CC1 ZINC001588742151 1067524812 /nfs/dbraw/zinc/52/48/12/1067524812.db2.gz OJWWHIAMKQCZJU-OAHLLOKOSA-N 1 2 453.569 -1.074 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(C)CN(C)C2=O)CC1 ZINC001588837043 1067524887 /nfs/dbraw/zinc/52/48/87/1067524887.db2.gz PQZMOHBWALPJBS-JXFKEZNVSA-N 1 2 465.580 -1.156 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(C)CN(C)C2=O)CC1 ZINC001588837045 1067524954 /nfs/dbraw/zinc/52/49/54/1067524954.db2.gz PQZMOHBWALPJBS-OXJNMPFZSA-N 1 2 465.580 -1.156 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(C)CN(C)C2=O)CC1 ZINC001588837047 1067524789 /nfs/dbraw/zinc/52/47/89/1067524789.db2.gz PQZMOHBWALPJBS-OXQOHEQNSA-N 1 2 465.580 -1.156 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(C)CN(C)C2=O)CC1 ZINC001588837049 1067524877 /nfs/dbraw/zinc/52/48/77/1067524877.db2.gz PQZMOHBWALPJBS-UZLBHIALSA-N 1 2 465.580 -1.156 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2COCCO2)CC1 ZINC001588837434 1067524930 /nfs/dbraw/zinc/52/49/30/1067524930.db2.gz UMLBZAIMLBRYCU-DLBZAZTESA-N 1 2 454.553 -1.218 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2COCCO2)CC1 ZINC001588837435 1067524744 /nfs/dbraw/zinc/52/47/44/1067524744.db2.gz UMLBZAIMLBRYCU-IRXDYDNUSA-N 1 2 454.553 -1.218 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOCCCO)CC1 ZINC001588837463 1067525331 /nfs/dbraw/zinc/52/53/31/1067525331.db2.gz VFCKKKSSRGKSIN-KRWDZBQOSA-N 1 2 456.569 -1.235 20 30 JAEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCOCCCO)CC1 ZINC001588837464 1067525408 /nfs/dbraw/zinc/52/54/08/1067525408.db2.gz VFCKKKSSRGKSIN-QGZVFWFLSA-N 1 2 456.569 -1.235 20 30 JAEDLO C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001690019973 1067554336 /nfs/dbraw/zinc/55/43/36/1067554336.db2.gz VXEVHTSTRSGGJC-IBGZPJMESA-N 1 2 477.591 -1.152 20 30 JAEDLO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001690019974 1067554384 /nfs/dbraw/zinc/55/43/84/1067554384.db2.gz VXEVHTSTRSGGJC-LJQANCHMSA-N 1 2 477.591 -1.152 20 30 JAEDLO