smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC[NH+]1CCOCC1)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000161125407 376398923 /nfs/dbraw/zinc/39/89/23/376398923.db2.gz LUYYBKSQRAPUTG-GFCCVEGCSA-N 1 2 308.386 -0.434 10 70 DBIELO C[N@@H+]1CCO[C@H]2CN(C(=O)Cn3c4ccccc4[nH]c3=O)C[C@@H]21 ZINC000159727001 377222865 /nfs/dbraw/zinc/22/28/65/377222865.db2.gz YVCXDICMUXLXNS-KBPBESRZSA-N 1 2 316.361 -0.129 10 70 DBIELO C[N@H+]1CCO[C@H]2CN(C(=O)Cn3c4ccccc4[nH]c3=O)C[C@@H]21 ZINC000159727001 377222876 /nfs/dbraw/zinc/22/28/76/377222876.db2.gz YVCXDICMUXLXNS-KBPBESRZSA-N 1 2 316.361 -0.129 10 70 DBIELO Cc1occc1C(=O)NCC(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000159699441 377218722 /nfs/dbraw/zinc/21/87/22/377218722.db2.gz XWVBFMMRCNDQRG-QWHCGFSZSA-N 1 2 307.350 -0.141 10 70 DBIELO Cc1occc1C(=O)NCC(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000159699441 377218731 /nfs/dbraw/zinc/21/87/31/377218731.db2.gz XWVBFMMRCNDQRG-QWHCGFSZSA-N 1 2 307.350 -0.141 10 70 DBIELO C[C@@H](NC(=O)c1ccoc1)C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000159713135 377223369 /nfs/dbraw/zinc/22/33/69/377223369.db2.gz BCIVQOULPJCKRT-KGYLQXTDSA-N 1 2 307.350 -0.061 10 70 DBIELO C[C@@H](NC(=O)c1ccoc1)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000159713135 377223376 /nfs/dbraw/zinc/22/33/76/377223376.db2.gz BCIVQOULPJCKRT-KGYLQXTDSA-N 1 2 307.350 -0.061 10 70 DBIELO C[C@H](NC(=O)c1ccco1)C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000159667289 525244061 /nfs/dbraw/zinc/24/40/61/525244061.db2.gz ZMHFHEIWRZZZFJ-GMXVVIOVSA-N 1 2 307.350 -0.061 10 70 DBIELO C[C@H](NC(=O)c1ccco1)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000159667289 525244071 /nfs/dbraw/zinc/24/40/71/525244071.db2.gz ZMHFHEIWRZZZFJ-GMXVVIOVSA-N 1 2 307.350 -0.061 10 70 DBIELO Cn1cnc2cc(C(=O)NC[C@H]3C[NH+]4CCN3CC4)cnc21 ZINC000160937254 376388912 /nfs/dbraw/zinc/38/89/12/376388912.db2.gz CGTZGAHSBFBHGG-LBPRGKRZSA-N 1 2 300.366 -0.302 10 70 DBIELO NC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H](O)C[NH+]1CCOCC1 ZINC000159627983 303317829 /nfs/dbraw/zinc/31/78/29/303317829.db2.gz QXHPXSBKHLLPSN-HOTGVXAUSA-N 1 2 319.405 -0.408 10 70 DBIELO NC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1C[C@@H](O)CN1CCOCC1 ZINC000159627983 303317832 /nfs/dbraw/zinc/31/78/32/303317832.db2.gz QXHPXSBKHLLPSN-HOTGVXAUSA-N 1 2 319.405 -0.408 10 70 DBIELO NC(=O)[C@@H]1Cc2ccccc2C[N@H+]1C[C@@H](O)CN1CCOCC1 ZINC000159627983 303317834 /nfs/dbraw/zinc/31/78/34/303317834.db2.gz QXHPXSBKHLLPSN-HOTGVXAUSA-N 1 2 319.405 -0.408 10 70 DBIELO NC(=O)[C@@H]1Cc2ccccc2CN1C[C@H](O)C[NH+]1CCOCC1 ZINC000159627839 375146587 /nfs/dbraw/zinc/14/65/87/375146587.db2.gz QXHPXSBKHLLPSN-CVEARBPZSA-N 1 2 319.405 -0.408 10 70 DBIELO NC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1C[C@H](O)CN1CCOCC1 ZINC000159627839 375146591 /nfs/dbraw/zinc/14/65/91/375146591.db2.gz QXHPXSBKHLLPSN-CVEARBPZSA-N 1 2 319.405 -0.408 10 70 DBIELO NC(=O)[C@@H]1Cc2ccccc2C[N@H+]1C[C@H](O)CN1CCOCC1 ZINC000159627839 375146597 /nfs/dbraw/zinc/14/65/97/375146597.db2.gz QXHPXSBKHLLPSN-CVEARBPZSA-N 1 2 319.405 -0.408 10 70 DBIELO O=C([C@@H]1COCC[NH2+]1)N1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000161001354 375140192 /nfs/dbraw/zinc/14/01/92/375140192.db2.gz KHLGQYMTXRABCG-AWEZNQCLSA-N 1 2 321.352 -0.015 10 70 DBIELO C[C@H](NC(=O)c1ccoc1)C(=O)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000159712787 375157974 /nfs/dbraw/zinc/15/79/74/375157974.db2.gz BCIVQOULPJCKRT-CYZMBNFOSA-N 1 2 307.350 -0.061 10 70 DBIELO C[C@H](NC(=O)c1ccoc1)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000159712787 375157979 /nfs/dbraw/zinc/15/79/79/375157979.db2.gz BCIVQOULPJCKRT-CYZMBNFOSA-N 1 2 307.350 -0.061 10 70 DBIELO CN(CC[NH+]1CCOCC1)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000161125518 376398820 /nfs/dbraw/zinc/39/88/20/376398820.db2.gz LUYYBKSQRAPUTG-LBPRGKRZSA-N 1 2 308.386 -0.434 10 70 DBIELO Cc1occc1C(=O)NCC(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000159699572 375154285 /nfs/dbraw/zinc/15/42/85/375154285.db2.gz XWVBFMMRCNDQRG-OLZOCXBDSA-N 1 2 307.350 -0.141 10 70 DBIELO Cc1occc1C(=O)NCC(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000159699572 375154291 /nfs/dbraw/zinc/15/42/91/375154291.db2.gz XWVBFMMRCNDQRG-OLZOCXBDSA-N 1 2 307.350 -0.141 10 70 DBIELO C[C@H](NC(=O)c1ccco1)C(=O)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000159667025 375149224 /nfs/dbraw/zinc/14/92/24/375149224.db2.gz ZMHFHEIWRZZZFJ-DMDPSCGWSA-N 1 2 307.350 -0.061 10 70 DBIELO C[C@H](NC(=O)c1ccco1)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000159667025 375149232 /nfs/dbraw/zinc/14/92/32/375149232.db2.gz ZMHFHEIWRZZZFJ-DMDPSCGWSA-N 1 2 307.350 -0.061 10 70 DBIELO C[N@@H+]1CCO[C@@H]2CN(C(=O)Cn3c4ccccc4[nH]c3=O)C[C@@H]21 ZINC000159727126 377222791 /nfs/dbraw/zinc/22/27/91/377222791.db2.gz YVCXDICMUXLXNS-UONOGXRCSA-N 1 2 316.361 -0.129 10 70 DBIELO C[N@H+]1CCO[C@@H]2CN(C(=O)Cn3c4ccccc4[nH]c3=O)C[C@@H]21 ZINC000159727126 377222804 /nfs/dbraw/zinc/22/28/04/377222804.db2.gz YVCXDICMUXLXNS-UONOGXRCSA-N 1 2 316.361 -0.129 10 70 DBIELO C[C@H](NC(=O)c1ccoc1)C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000159713019 377223409 /nfs/dbraw/zinc/22/34/09/377223409.db2.gz BCIVQOULPJCKRT-WCFLWFBJSA-N 1 2 307.350 -0.061 10 70 DBIELO C[C@H](NC(=O)c1ccoc1)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000159713019 377223414 /nfs/dbraw/zinc/22/34/14/377223414.db2.gz BCIVQOULPJCKRT-WCFLWFBJSA-N 1 2 307.350 -0.061 10 70 DBIELO O=C([C@H]1COCC[NH2+]1)N1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000161001465 375140050 /nfs/dbraw/zinc/14/00/50/375140050.db2.gz KHLGQYMTXRABCG-CQSZACIVSA-N 1 2 321.352 -0.015 10 70 DBIELO Cn1cc([C@@]2(C)C[N@H+](C[C@H](O)CN3CCCC3=O)CCO2)cn1 ZINC000159430664 376629240 /nfs/dbraw/zinc/62/92/40/376629240.db2.gz NNHMHJHWYRTRPQ-GOEBONIOSA-N 1 2 322.409 -0.049 10 70 DBIELO Cn1cc([C@@]2(C)C[N@@H+](C[C@H](O)CN3CCCC3=O)CCO2)cn1 ZINC000159430664 376629252 /nfs/dbraw/zinc/62/92/52/376629252.db2.gz NNHMHJHWYRTRPQ-GOEBONIOSA-N 1 2 322.409 -0.049 10 70 DBIELO Cc1occc1C(=O)NCC(=O)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000159699302 377218226 /nfs/dbraw/zinc/21/82/26/377218226.db2.gz XWVBFMMRCNDQRG-CHWSQXEVSA-N 1 2 307.350 -0.141 10 70 DBIELO Cc1occc1C(=O)NCC(=O)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000159699302 377218237 /nfs/dbraw/zinc/21/82/37/377218237.db2.gz XWVBFMMRCNDQRG-CHWSQXEVSA-N 1 2 307.350 -0.141 10 70 DBIELO Cn1cnc2cc(C(=O)NC[C@@H]3C[NH+]4CCN3CC4)cnc21 ZINC000160937117 376388725 /nfs/dbraw/zinc/38/87/25/376388725.db2.gz CGTZGAHSBFBHGG-GFCCVEGCSA-N 1 2 300.366 -0.302 10 70 DBIELO Cn1cc([C@]2(C)C[N@H+](C[C@H](O)CN3CCCC3=O)CCO2)cn1 ZINC000159430773 376629618 /nfs/dbraw/zinc/62/96/18/376629618.db2.gz NNHMHJHWYRTRPQ-HOCLYGCPSA-N 1 2 322.409 -0.049 10 70 DBIELO Cn1cc([C@]2(C)C[N@@H+](C[C@H](O)CN3CCCC3=O)CCO2)cn1 ZINC000159430773 376629628 /nfs/dbraw/zinc/62/96/28/376629628.db2.gz NNHMHJHWYRTRPQ-HOCLYGCPSA-N 1 2 322.409 -0.049 10 70 DBIELO C[C@@H](NC(=O)c1ccco1)C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000159667383 377217036 /nfs/dbraw/zinc/21/70/36/377217036.db2.gz ZMHFHEIWRZZZFJ-NTZNESFSSA-N 1 2 307.350 -0.061 10 70 DBIELO C[C@@H](NC(=O)c1ccco1)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000159667383 377217047 /nfs/dbraw/zinc/21/70/47/377217047.db2.gz ZMHFHEIWRZZZFJ-NTZNESFSSA-N 1 2 307.350 -0.061 10 70 DBIELO Cc1occc1C(=O)NCC(=O)N1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000159699696 377217498 /nfs/dbraw/zinc/21/74/98/377217498.db2.gz XWVBFMMRCNDQRG-STQMWFEESA-N 1 2 307.350 -0.141 10 70 DBIELO Cc1occc1C(=O)NCC(=O)N1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000159699696 377217507 /nfs/dbraw/zinc/21/75/07/377217507.db2.gz XWVBFMMRCNDQRG-STQMWFEESA-N 1 2 307.350 -0.141 10 70 DBIELO