smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](CC#CC[N@H+](C)[C@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000428820481 1071488834 /nfs/dbraw/zinc/48/88/34/1071488834.db2.gz VFFUZHCYRDYNKU-HOTGVXAUSA-N 2 2 406.574 -1.079 20 30 HAEDLP C[NH+](CC#CC[N@@H+](C)[C@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000428820481 1071488831 /nfs/dbraw/zinc/48/88/31/1071488831.db2.gz VFFUZHCYRDYNKU-HOTGVXAUSA-N 2 2 406.574 -1.079 20 30 HAEDLP C[NH+](CC#CC[N@H+](C)[C@@H]1CCN(S(C)(=O)=O)C1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000428820511 1071488737 /nfs/dbraw/zinc/48/87/37/1071488737.db2.gz VFFUZHCYRDYNKU-HZPDHXFCSA-N 2 2 406.574 -1.079 20 30 HAEDLP C[NH+](CC#CC[N@@H+](C)[C@@H]1CCN(S(C)(=O)=O)C1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000428820511 1071488732 /nfs/dbraw/zinc/48/87/32/1071488732.db2.gz VFFUZHCYRDYNKU-HZPDHXFCSA-N 2 2 406.574 -1.079 20 30 HAEDLP CN(c1c(C#N)c(=O)n(C)c(=O)n1C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000521350129 1071103633 /nfs/dbraw/zinc/10/36/33/1071103633.db2.gz OQEWBSNZNDXUNO-UHFFFAOYSA-N 2 2 417.514 -1.370 20 30 HAEDLP C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)CC1 ZINC000672642115 1071595898 /nfs/dbraw/zinc/59/58/98/1071595898.db2.gz YBUOTTSZEZXESO-KRWDZBQOSA-N 2 2 420.558 -1.283 20 30 HAEDLP C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)CC1 ZINC000672642115 1071595891 /nfs/dbraw/zinc/59/58/91/1071595891.db2.gz YBUOTTSZEZXESO-KRWDZBQOSA-N 2 2 420.558 -1.283 20 30 HAEDLP C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)CC1 ZINC000672642116 1071595538 /nfs/dbraw/zinc/59/55/38/1071595538.db2.gz YBUOTTSZEZXESO-QGZVFWFLSA-N 2 2 420.558 -1.283 20 30 HAEDLP C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)CC1 ZINC000672642116 1071595530 /nfs/dbraw/zinc/59/55/30/1071595530.db2.gz YBUOTTSZEZXESO-QGZVFWFLSA-N 2 2 420.558 -1.283 20 30 HAEDLP C#CCNc1nc(N2CC[NH+](CCCO)CC2)nc(N2CC[NH+](CCCO)CC2)n1 ZINC000804399457 1071707207 /nfs/dbraw/zinc/70/72/07/1071707207.db2.gz SLJGXOKETICKHB-UHFFFAOYSA-N 2 2 418.546 -1.653 20 30 HAEDLP C#CCNc1nc(N2CC[NH+](C[C@@H](C)O)CC2)nc(N2CC[NH+](C[C@H](C)O)CC2)n1 ZINC000804430367 1071707057 /nfs/dbraw/zinc/70/70/57/1071707057.db2.gz NNIKCSHGTKZIIS-CALCHBBNSA-N 2 2 418.546 -1.656 20 30 HAEDLP C#CCNc1nc(N2CC[NH+](C[C@@H](C)O)CC2)nc(N2CC[NH+](C[C@@H](C)O)CC2)n1 ZINC000804430368 1071706994 /nfs/dbraw/zinc/70/69/94/1071706994.db2.gz NNIKCSHGTKZIIS-IAGOWNOFSA-N 2 2 418.546 -1.656 20 30 HAEDLP C#CCNc1nc(N2CC[NH+](C[C@H](C)O)CC2)nc(N2CC[NH+](C[C@H](C)O)CC2)n1 ZINC000804430369 1071707181 /nfs/dbraw/zinc/70/71/81/1071707181.db2.gz NNIKCSHGTKZIIS-IRXDYDNUSA-N 2 2 418.546 -1.656 20 30 HAEDLP C#CCNc1nc(N2CC[NH+]3CCOC[C@H]3C2)nc(N2CC[N@H+]3CCOC[C@@H]3C2)n1 ZINC000804613682 1071708277 /nfs/dbraw/zinc/70/82/77/1071708277.db2.gz XHFXJPVMNGMVBY-CALCHBBNSA-N 2 2 414.514 -1.620 20 30 HAEDLP C#CCNc1nc(N2CC[NH+]3CCOC[C@H]3C2)nc(N2CC[N@@H+]3CCOC[C@@H]3C2)n1 ZINC000804613682 1071708273 /nfs/dbraw/zinc/70/82/73/1071708273.db2.gz XHFXJPVMNGMVBY-CALCHBBNSA-N 2 2 414.514 -1.620 20 30 HAEDLP C#CCNc1nc(N2CC[N@H+]3CCOC[C@H]3C2)nc(N2CC[NH+]3CCOC[C@@H]3C2)n1 ZINC000804613682 1071708267 /nfs/dbraw/zinc/70/82/67/1071708267.db2.gz XHFXJPVMNGMVBY-CALCHBBNSA-N 2 2 414.514 -1.620 20 30 HAEDLP C#CCNc1nc(N2CC[N@@H+]3CCOC[C@H]3C2)nc(N2CC[NH+]3CCOC[C@@H]3C2)n1 ZINC000804613682 1071708264 /nfs/dbraw/zinc/70/82/64/1071708264.db2.gz XHFXJPVMNGMVBY-CALCHBBNSA-N 2 2 414.514 -1.620 20 30 HAEDLP C#CCNc1nc(N2CC[NH+]3CCOC[C@H]3C2)nc(N2CC[N@H+]3CCOC[C@H]3C2)n1 ZINC000804613683 1071708354 /nfs/dbraw/zinc/70/83/54/1071708354.db2.gz XHFXJPVMNGMVBY-IAGOWNOFSA-N 2 2 414.514 -1.620 20 30 HAEDLP C#CCNc1nc(N2CC[NH+]3CCOC[C@H]3C2)nc(N2CC[N@@H+]3CCOC[C@H]3C2)n1 ZINC000804613683 1071708348 /nfs/dbraw/zinc/70/83/48/1071708348.db2.gz XHFXJPVMNGMVBY-IAGOWNOFSA-N 2 2 414.514 -1.620 20 30 HAEDLP C#CCNc1nc(N2CC[NH+]3CCOC[C@@H]3C2)nc(N2CC[N@H+]3CCOC[C@@H]3C2)n1 ZINC000804613684 1071708112 /nfs/dbraw/zinc/70/81/12/1071708112.db2.gz XHFXJPVMNGMVBY-IRXDYDNUSA-N 2 2 414.514 -1.620 20 30 HAEDLP C#CCNc1nc(N2CC[NH+]3CCOC[C@@H]3C2)nc(N2CC[N@@H+]3CCOC[C@@H]3C2)n1 ZINC000804613684 1071708107 /nfs/dbraw/zinc/70/81/07/1071708107.db2.gz XHFXJPVMNGMVBY-IRXDYDNUSA-N 2 2 414.514 -1.620 20 30 HAEDLP C#CCNc1nc(N2CC[N@@H+](CCO)[C@H](C)C2)nc(N2CC[NH+](CCO)[C@@H](C)C2)n1 ZINC000804625259 1071708739 /nfs/dbraw/zinc/70/87/39/1071708739.db2.gz IVQAZWHKOZTFDX-CALCHBBNSA-N 2 2 418.546 -1.656 20 30 HAEDLP C#CCNc1nc(N2CC[N@H+](CCO)[C@H](C)C2)nc(N2CC[NH+](CCO)[C@@H](C)C2)n1 ZINC000804625259 1071708732 /nfs/dbraw/zinc/70/87/32/1071708732.db2.gz IVQAZWHKOZTFDX-CALCHBBNSA-N 2 2 418.546 -1.656 20 30 HAEDLP C#CCNc1nc(N2CC[NH+](CCO)[C@H](C)C2)nc(N2CC[N@@H+](CCO)[C@@H](C)C2)n1 ZINC000804625259 1071708725 /nfs/dbraw/zinc/70/87/25/1071708725.db2.gz IVQAZWHKOZTFDX-CALCHBBNSA-N 2 2 418.546 -1.656 20 30 HAEDLP C#CCNc1nc(N2CC[NH+](CCO)[C@H](C)C2)nc(N2CC[N@H+](CCO)[C@@H](C)C2)n1 ZINC000804625259 1071708721 /nfs/dbraw/zinc/70/87/21/1071708721.db2.gz IVQAZWHKOZTFDX-CALCHBBNSA-N 2 2 418.546 -1.656 20 30 HAEDLP C#CCNc1nc(N2CC[NH+](CCO)[C@H](C)C2)nc(N2CC[N@@H+](CCO)[C@H](C)C2)n1 ZINC000804625261 1071708851 /nfs/dbraw/zinc/70/88/51/1071708851.db2.gz IVQAZWHKOZTFDX-IAGOWNOFSA-N 2 2 418.546 -1.656 20 30 HAEDLP C#CCNc1nc(N2CC[NH+](CCO)[C@H](C)C2)nc(N2CC[N@H+](CCO)[C@H](C)C2)n1 ZINC000804625261 1071708847 /nfs/dbraw/zinc/70/88/47/1071708847.db2.gz IVQAZWHKOZTFDX-IAGOWNOFSA-N 2 2 418.546 -1.656 20 30 HAEDLP C#CCNc1nc(N2CC[NH+](CCO)[C@@H](C)C2)nc(N2CC[N@@H+](CCO)[C@@H](C)C2)n1 ZINC000804625262 1071708900 /nfs/dbraw/zinc/70/89/00/1071708900.db2.gz IVQAZWHKOZTFDX-IRXDYDNUSA-N 2 2 418.546 -1.656 20 30 HAEDLP C#CCNc1nc(N2CC[NH+](CCO)[C@@H](C)C2)nc(N2CC[N@H+](CCO)[C@@H](C)C2)n1 ZINC000804625262 1071708893 /nfs/dbraw/zinc/70/88/93/1071708893.db2.gz IVQAZWHKOZTFDX-IRXDYDNUSA-N 2 2 418.546 -1.656 20 30 HAEDLP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CCCn3nnc(Cn4cc[nH+]c4)c3C2)C1 ZINC001159514583 1072186262 /nfs/dbraw/zinc/18/62/62/1072186262.db2.gz HLSCDLGMNNPUCP-OLZOCXBDSA-N 2 2 409.472 -1.038 20 30 HAEDLP C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)CC1 ZINC001222011375 1072283905 /nfs/dbraw/zinc/28/39/05/1072283905.db2.gz BTIWUIROQQLYQP-INIZCTEOSA-N 2 2 412.560 -1.050 20 30 HAEDLP C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)CC1 ZINC001222011375 1072283898 /nfs/dbraw/zinc/28/38/98/1072283898.db2.gz BTIWUIROQQLYQP-INIZCTEOSA-N 2 2 412.560 -1.050 20 30 HAEDLP C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)CC1 ZINC001222011376 1072283831 /nfs/dbraw/zinc/28/38/31/1072283831.db2.gz BTIWUIROQQLYQP-MRXNPFEDSA-N 2 2 412.560 -1.050 20 30 HAEDLP C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)CC1 ZINC001222011376 1072283829 /nfs/dbraw/zinc/28/38/29/1072283829.db2.gz BTIWUIROQQLYQP-MRXNPFEDSA-N 2 2 412.560 -1.050 20 30 HAEDLP C#CCNc1nc(N2CCC([NH2+]CCO)CC2)[nH+]c(N2CCC([NH2+]CCO)CC2)n1 ZINC001327599711 1072460552 /nfs/dbraw/zinc/46/05/52/1072460552.db2.gz AXRZMXLQNQSMIQ-UHFFFAOYSA-N 3 2 418.546 -1.560 20 30 HAEDLP C#CCNc1nc(N2CCC([NH2+]CCO)CC2)nc(N2CCC([NH2+]CCO)CC2)[nH+]1 ZINC001327599711 1072460539 /nfs/dbraw/zinc/46/05/39/1072460539.db2.gz AXRZMXLQNQSMIQ-UHFFFAOYSA-N 3 2 418.546 -1.560 20 30 HAEDLP C#CC[N@@H+](C)CCCNC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC001673203446 1072779604 /nfs/dbraw/zinc/77/96/04/1072779604.db2.gz VTWXFOZWLKRHBD-UHFFFAOYSA-N 2 2 400.549 -1.239 20 30 HAEDLP C#CC[N@H+](C)CCCNC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC001673203446 1072779600 /nfs/dbraw/zinc/77/96/00/1072779600.db2.gz VTWXFOZWLKRHBD-UHFFFAOYSA-N 2 2 400.549 -1.239 20 30 HAEDLP C#CC[N@@H+]1CCC[C@H](NC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC001685264521 1072797569 /nfs/dbraw/zinc/79/75/69/1072797569.db2.gz JFSUOFBXOJYDJS-KRWDZBQOSA-N 2 2 412.560 -1.097 20 30 HAEDLP C#CC[N@H+]1CCC[C@H](NC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC001685264521 1072797568 /nfs/dbraw/zinc/79/75/68/1072797568.db2.gz JFSUOFBXOJYDJS-KRWDZBQOSA-N 2 2 412.560 -1.097 20 30 HAEDLP C#CC[N@@H+]1CCC[C@@H](NC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC001685264526 1072797608 /nfs/dbraw/zinc/79/76/08/1072797608.db2.gz JFSUOFBXOJYDJS-QGZVFWFLSA-N 2 2 412.560 -1.097 20 30 HAEDLP C#CC[N@H+]1CCC[C@@H](NC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC001685264526 1072797598 /nfs/dbraw/zinc/79/75/98/1072797598.db2.gz JFSUOFBXOJYDJS-QGZVFWFLSA-N 2 2 412.560 -1.097 20 30 HAEDLP