smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)[C@H]1C[N@@H+](Cc2c(O)ccc3ccc(O)c(C[NH+]4CCO[C@H](C(N)=O)C4)c32)CCO1 ZINC000747800318 1073997485 /nfs/dbraw/zinc/99/74/85/1073997485.db2.gz ADCNHZDLDBWKNJ-KDURUIRLSA-N 2 2 444.488 -0.377 20 10 IBCDLP NC(=O)[C@H]1C[N@H+](Cc2c(O)ccc3ccc(O)c(C[NH+]4CCO[C@H](C(N)=O)C4)c32)CCO1 ZINC000747800318 1073997482 /nfs/dbraw/zinc/99/74/82/1073997482.db2.gz ADCNHZDLDBWKNJ-KDURUIRLSA-N 2 2 444.488 -0.377 20 10 IBCDLP NC(=O)[C@H]1C[NH+](Cc2c(O)ccc3ccc(O)c(C[N@H+]4CCO[C@H](C(N)=O)C4)c32)CCO1 ZINC000747800318 1073997477 /nfs/dbraw/zinc/99/74/77/1073997477.db2.gz ADCNHZDLDBWKNJ-KDURUIRLSA-N 2 2 444.488 -0.377 20 10 IBCDLP NC(=O)[C@H]1C[NH+](Cc2c(O)ccc3ccc(O)c(C[N@@H+]4CCO[C@H](C(N)=O)C4)c32)CCO1 ZINC000747800318 1073997475 /nfs/dbraw/zinc/99/74/75/1073997475.db2.gz ADCNHZDLDBWKNJ-KDURUIRLSA-N 2 2 444.488 -0.377 20 10 IBCDLP NC(=O)[C@@H]1C[NH+](Cc2c(O)ccc3ccc(O)c(C[N@H+]4CCO[C@H](C(N)=O)C4)c32)CCO1 ZINC000747800319 1073997379 /nfs/dbraw/zinc/99/73/79/1073997379.db2.gz ADCNHZDLDBWKNJ-OALUTQOASA-N 2 2 444.488 -0.377 20 10 IBCDLP NC(=O)[C@@H]1C[NH+](Cc2c(O)ccc3ccc(O)c(C[N@@H+]4CCO[C@H](C(N)=O)C4)c32)CCO1 ZINC000747800319 1073997368 /nfs/dbraw/zinc/99/73/68/1073997368.db2.gz ADCNHZDLDBWKNJ-OALUTQOASA-N 2 2 444.488 -0.377 20 10 IBCDLP NC(=O)[C@H]1C[NH+](Cc2c(O)ccc3ccc(O)c(C[N@H+]4CCO[C@@H](C(N)=O)C4)c32)CCO1 ZINC000747800320 1073997455 /nfs/dbraw/zinc/99/74/55/1073997455.db2.gz ADCNHZDLDBWKNJ-RTBURBONSA-N 2 2 444.488 -0.377 20 10 IBCDLP NC(=O)[C@H]1C[NH+](Cc2c(O)ccc3ccc(O)c(C[N@@H+]4CCO[C@@H](C(N)=O)C4)c32)CCO1 ZINC000747800320 1073997452 /nfs/dbraw/zinc/99/74/52/1073997452.db2.gz ADCNHZDLDBWKNJ-RTBURBONSA-N 2 2 444.488 -0.377 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@H]3C[N@@H+](C)CCN3C)CC2)cc1 ZINC000803747409 1072705682 /nfs/dbraw/zinc/70/56/82/1072705682.db2.gz QYBIZQMDZXFCMC-IBGZPJMESA-N 2 2 432.569 -0.705 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@H]3C[N@H+](C)CCN3C)CC2)cc1 ZINC000803747409 1072705677 /nfs/dbraw/zinc/70/56/77/1072705677.db2.gz QYBIZQMDZXFCMC-IBGZPJMESA-N 2 2 432.569 -0.705 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@@H]3C[N@@H+](C)CCN3C)CC2)cc1 ZINC000803747415 1072705445 /nfs/dbraw/zinc/70/54/45/1072705445.db2.gz QYBIZQMDZXFCMC-LJQANCHMSA-N 2 2 432.569 -0.705 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@@H]3C[N@H+](C)CCN3C)CC2)cc1 ZINC000803747415 1072705436 /nfs/dbraw/zinc/70/54/36/1072705436.db2.gz QYBIZQMDZXFCMC-LJQANCHMSA-N 2 2 432.569 -0.705 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@H]3C[N@H+]4CCC[C@@H]4CO3)CC2)cc1 ZINC000803748811 1072706331 /nfs/dbraw/zinc/70/63/31/1072706331.db2.gz DFHDOTJUQODSME-CTNGQTDRSA-N 2 2 445.564 -0.087 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@H]3C[N@@H+]4CCC[C@@H]4CO3)CC2)cc1 ZINC000803748811 1072706327 /nfs/dbraw/zinc/70/63/27/1072706327.db2.gz DFHDOTJUQODSME-CTNGQTDRSA-N 2 2 445.564 -0.087 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@H]3C[N@H+]4CCC[C@H]4CO3)CC2)cc1 ZINC000803748815 1072706351 /nfs/dbraw/zinc/70/63/51/1072706351.db2.gz DFHDOTJUQODSME-FPOVZHCZSA-N 2 2 445.564 -0.087 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@H]3C[N@@H+]4CCC[C@H]4CO3)CC2)cc1 ZINC000803748815 1072706345 /nfs/dbraw/zinc/70/63/45/1072706345.db2.gz DFHDOTJUQODSME-FPOVZHCZSA-N 2 2 445.564 -0.087 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@@H]3C[N@H+]4CCC[C@H]4CO3)CC2)cc1 ZINC000803748816 1072706286 /nfs/dbraw/zinc/70/62/86/1072706286.db2.gz DFHDOTJUQODSME-PZJWPPBQSA-N 2 2 445.564 -0.087 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@@H]3C[N@@H+]4CCC[C@H]4CO3)CC2)cc1 ZINC000803748816 1072706279 /nfs/dbraw/zinc/70/62/79/1072706279.db2.gz DFHDOTJUQODSME-PZJWPPBQSA-N 2 2 445.564 -0.087 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@@H]3C[N@H+]4CCC[C@@H]4CO3)CC2)cc1 ZINC000803748817 1072706373 /nfs/dbraw/zinc/70/63/73/1072706373.db2.gz DFHDOTJUQODSME-TZIWHRDSSA-N 2 2 445.564 -0.087 20 10 IBCDLP COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@@H]3C[N@@H+]4CCC[C@@H]4CO3)CC2)cc1 ZINC000803748817 1072706371 /nfs/dbraw/zinc/70/63/71/1072706371.db2.gz DFHDOTJUQODSME-TZIWHRDSSA-N 2 2 445.564 -0.087 20 10 IBCDLP COCC[N@H+]1CC[C@@H](NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000803751022 1072706698 /nfs/dbraw/zinc/70/66/98/1072706698.db2.gz PYWOETHBWMKNBM-GOSISDBHSA-N 2 2 433.553 -0.230 20 10 IBCDLP COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000803751022 1072706692 /nfs/dbraw/zinc/70/66/92/1072706692.db2.gz PYWOETHBWMKNBM-GOSISDBHSA-N 2 2 433.553 -0.230 20 10 IBCDLP COCC[N@H+]1CC[C@H](NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000803751023 1072706805 /nfs/dbraw/zinc/70/68/05/1072706805.db2.gz PYWOETHBWMKNBM-SFHVURJKSA-N 2 2 433.553 -0.230 20 10 IBCDLP COCC[N@@H+]1CC[C@H](NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000803751023 1072706795 /nfs/dbraw/zinc/70/67/95/1072706795.db2.gz PYWOETHBWMKNBM-SFHVURJKSA-N 2 2 433.553 -0.230 20 10 IBCDLP CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)NC[C@@H]3C[N@@H+](C)CCN3C)cc2F)CC1 ZINC000805007179 1073865912 /nfs/dbraw/zinc/86/59/12/1073865912.db2.gz GJQYFYJGVPJPSZ-GOSISDBHSA-N 2 2 434.560 -0.054 20 10 IBCDLP CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)NC[C@@H]3C[N@H+](C)CCN3C)cc2F)CC1 ZINC000805007179 1073865901 /nfs/dbraw/zinc/86/59/01/1073865901.db2.gz GJQYFYJGVPJPSZ-GOSISDBHSA-N 2 2 434.560 -0.054 20 10 IBCDLP CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)NC[C@H]3C[N@@H+](C)CCN3C)cc2F)CC1 ZINC000805007180 1073866423 /nfs/dbraw/zinc/86/64/23/1073866423.db2.gz GJQYFYJGVPJPSZ-SFHVURJKSA-N 2 2 434.560 -0.054 20 10 IBCDLP CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)NC[C@H]3C[N@H+](C)CCN3C)cc2F)CC1 ZINC000805007180 1073866415 /nfs/dbraw/zinc/86/64/15/1073866415.db2.gz GJQYFYJGVPJPSZ-SFHVURJKSA-N 2 2 434.560 -0.054 20 10 IBCDLP C[NH+](C)CCN1CC[N@@H+](C)C2(CCN(C(=O)CN3C(=O)CSC3=S)CC2)C1=O ZINC001144841531 1074077560 /nfs/dbraw/zinc/07/75/60/1074077560.db2.gz KKQCZNOTSBUHMB-UHFFFAOYSA-N 2 2 427.596 -0.457 20 10 IBCDLP C[NH+](C)CCN1CC[N@H+](C)C2(CCN(C(=O)CN3C(=O)CSC3=S)CC2)C1=O ZINC001144841531 1074077550 /nfs/dbraw/zinc/07/75/50/1074077550.db2.gz KKQCZNOTSBUHMB-UHFFFAOYSA-N 2 2 427.596 -0.457 20 10 IBCDLP