smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)ccc1N1C(=O)C[C@@H](N2CC[NH+](CCO)CC2)C1=O ZINC000023476952 202105215 /nfs/dbraw/zinc/10/52/15/202105215.db2.gz ICQKYPYKWINVMX-OAHLLOKOSA-N 1 1 333.388 -0.058 10 0 EBAEMO NC(=O)[C@]1(O)CCC[N@H+](CC(=O)N2CCO[C@@H]3CCCC[C@@H]32)C1 ZINC000375478948 283362318 /nfs/dbraw/zinc/36/23/18/283362318.db2.gz WANOODOTPDHNLC-ZENOOKHLSA-N 1 1 325.409 -0.531 10 0 EBAEMO NC(=O)[C@]1(O)CCC[N@@H+](CC(=O)N2CCO[C@@H]3CCCC[C@@H]32)C1 ZINC000375478948 283362321 /nfs/dbraw/zinc/36/23/21/283362321.db2.gz WANOODOTPDHNLC-ZENOOKHLSA-N 1 1 325.409 -0.531 10 0 EBAEMO COCC(=O)NC[C@H]1O[C@H](Cc2cc(C[NH+](C)C)on2)CC[C@@H]1O ZINC000077262430 202391523 /nfs/dbraw/zinc/39/15/23/202391523.db2.gz HKKNEAATDHRDSY-AEGPPILISA-N 1 1 341.408 -0.050 10 0 EBAEMO C[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2CC[C@H](C(F)(F)F)NC2=O)CC1 ZINC000372557207 296184596 /nfs/dbraw/zinc/18/45/96/296184596.db2.gz LXHGEKJCTYLFSF-GMTAPVOTSA-N 1 1 337.342 -0.032 10 0 EBAEMO CC(=O)N[C@@H]1CCCN(C(=O)NCCC(=O)N2CC[NH+](C)CC2)C1 ZINC000407965622 376016435 /nfs/dbraw/zinc/01/64/35/376016435.db2.gz WTTLIHBZASOEOG-CQSZACIVSA-N 1 1 339.440 -0.539 10 0 EBAEMO C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)CCCN3CCOCC3)[C@H]2C1 ZINC000408027581 376286365 /nfs/dbraw/zinc/28/63/65/376286365.db2.gz MCQJUHHZTFQATL-GJZGRUSLSA-N 1 1 347.481 -0.557 10 0 EBAEMO CO[C@H]1C[C@@H](C(=O)NCC2CCN(S(C)(=O)=O)CC2)[N@H+](C)C1 ZINC000408036698 376286592 /nfs/dbraw/zinc/28/65/92/376286592.db2.gz WEUVROABLOCOJN-STQMWFEESA-N 1 1 333.454 -0.507 10 0 EBAEMO CO[C@H]1C[C@@H](C(=O)NCC2CCN(S(C)(=O)=O)CC2)[N@@H+](C)C1 ZINC000408036698 376286599 /nfs/dbraw/zinc/28/65/99/376286599.db2.gz WEUVROABLOCOJN-STQMWFEESA-N 1 1 333.454 -0.507 10 0 EBAEMO Cn1cc([C@@]2(C)CN(C(=O)[C@H]3C[N@H+]4CCN3CCC4)CCO2)cn1 ZINC000408033092 376290675 /nfs/dbraw/zinc/29/06/75/376290675.db2.gz HQYYWRFWKFPCMN-NVXWUHKLSA-N 1 1 333.436 -0.116 10 0 EBAEMO CC(C)NS(=O)(=O)[C@H]1CCN(C(=O)[C@H]2C[N@H+]3CCN2CCC3)C1 ZINC000408034976 376292477 /nfs/dbraw/zinc/29/24/77/376292477.db2.gz IWJOYMPJQKHOAG-UONOGXRCSA-N 1 1 344.481 -0.695 10 0 EBAEMO C[C@H](O)C[N@H+]1CCN(C(=O)c2cnc3n(c2=O)CCS3)C[C@@H]1C ZINC000408110417 376373900 /nfs/dbraw/zinc/37/39/00/376373900.db2.gz PSJDKPRRRJHTCI-QWRGUYRKSA-N 1 1 338.433 -0.124 10 0 EBAEMO Nc1nc(N)nc(CN2CC[NH+](C[C@@H](O)c3ccccc3)CC2)n1 ZINC000105820401 376570286 /nfs/dbraw/zinc/57/02/86/376570286.db2.gz DWHAZXLPWYXEBI-CYBMUJFWSA-N 1 1 329.408 -0.113 10 0 EBAEMO COC(=O)[C@H]1CC[N@H+](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C ZINC000408310820 376583704 /nfs/dbraw/zinc/58/37/04/376583704.db2.gz VJFINLNOLIPSQE-OCCSQVGLSA-N 1 1 325.409 -0.192 10 0 EBAEMO COC(=O)[C@H]1CC[N@@H+](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C ZINC000408310820 376583713 /nfs/dbraw/zinc/58/37/13/376583713.db2.gz VJFINLNOLIPSQE-OCCSQVGLSA-N 1 1 325.409 -0.192 10 0 EBAEMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000113267396 376654648 /nfs/dbraw/zinc/65/46/48/376654648.db2.gz CQVXRTQIZDIFMM-CHWSQXEVSA-N 1 1 346.435 -0.398 10 0 EBAEMO CO[C@H]1C[C@H](C(=O)N2C[C@H](C)[N@@H+](C)C[C@@H]2C)N(S(C)(=O)=O)C1 ZINC000408269557 376813467 /nfs/dbraw/zinc/81/34/67/376813467.db2.gz CVEKEEFNZKAVRA-ZDEQEGDKSA-N 1 1 333.454 -0.414 10 0 EBAEMO COCC[N@H+]1CC[C@H](NC(=O)N2CC[C@H]3OCCN(C)[C@H]3C2)C1 ZINC000332751767 377311136 /nfs/dbraw/zinc/31/11/36/377311136.db2.gz DQSRNEJPMNRZME-SOUVJXGZSA-N 1 1 326.441 -0.178 10 0 EBAEMO CS(=O)(=O)N1CCC[C@@H](NC(=O)N2CC[N@H+]3CCC[C@H]3C2)C1 ZINC000332825427 377325854 /nfs/dbraw/zinc/32/58/54/377325854.db2.gz IYFOSFRLDKKEHD-OLZOCXBDSA-N 1 1 330.454 -0.100 10 0 EBAEMO COCC[N@@H+]1CCN([C@@H](C)C(=O)N(C)CC(=O)NC2CC2)C[C@@H]1C ZINC000105833490 377368907 /nfs/dbraw/zinc/36/89/07/377368907.db2.gz MXJCCTCUOVPHBJ-KBPBESRZSA-N 1 1 340.468 -0.236 10 0 EBAEMO COCC[N@H+]1CCN([C@@H](C)C(=O)N(C)CC(=O)NC2CC2)C[C@@H]1C ZINC000105833490 377368910 /nfs/dbraw/zinc/36/89/10/377368910.db2.gz MXJCCTCUOVPHBJ-KBPBESRZSA-N 1 1 340.468 -0.236 10 0 EBAEMO CCOCC[N@@H+]1CCN(CC(=O)N[C@@H](C)C(=O)N(C)C)C[C@@H]1C ZINC000105835501 377368953 /nfs/dbraw/zinc/36/89/53/377368953.db2.gz HFWHKTRBKZNRRG-KBPBESRZSA-N 1 1 328.457 -0.378 10 0 EBAEMO CCOCC[N@H+]1CCN(CC(=O)N[C@@H](C)C(=O)N(C)C)C[C@@H]1C ZINC000105835501 377368959 /nfs/dbraw/zinc/36/89/59/377368959.db2.gz HFWHKTRBKZNRRG-KBPBESRZSA-N 1 1 328.457 -0.378 10 0 EBAEMO C[C@@H]1C(=O)NCCCN1CC1(C[N@H+]2CCCNC(=O)[C@H]2C)COC1 ZINC000248946603 296260439 /nfs/dbraw/zinc/26/04/39/296260439.db2.gz CKXWRWHZJYBJKE-ZIAGYGMSSA-N 1 1 338.452 -0.576 10 0 EBAEMO CN1C[C@@H](C(=O)N2CCN(CC[N@H+]3CCCOCC3)CC2)CC1=O ZINC000365441425 378532323 /nfs/dbraw/zinc/53/23/23/378532323.db2.gz XTUOMAZSUXWTQG-HNNXBMFYSA-N 1 1 338.452 -0.669 10 0 EBAEMO CCc1cc(NC(=O)C(=O)N2CC[N@H+](C[C@H](C)O)[C@@H](C)C2)n(C)n1 ZINC000246907615 380281511 /nfs/dbraw/zinc/28/15/11/380281511.db2.gz FWOSYLLGNQGALF-RYUDHWBXSA-N 1 1 337.424 -0.166 10 0 EBAEMO CCc1cc(NC(=O)C(=O)N2CC[N@@H+](C[C@H](C)O)[C@@H](C)C2)n(C)n1 ZINC000246907615 380281519 /nfs/dbraw/zinc/28/15/19/380281519.db2.gz FWOSYLLGNQGALF-RYUDHWBXSA-N 1 1 337.424 -0.166 10 0 EBAEMO CC[C@@H]1CN(C(=O)C(=O)Nc2cc(C)nn2C)CC[N@@H+]1C[C@H](C)O ZINC000247167306 380285136 /nfs/dbraw/zinc/28/51/36/380285136.db2.gz VASANRRSFWYJEP-QWHCGFSZSA-N 1 1 337.424 -0.029 10 0 EBAEMO CC[C@@H]1CN(C(=O)C(=O)Nc2cc(C)nn2C)CC[N@H+]1C[C@H](C)O ZINC000247167306 380285139 /nfs/dbraw/zinc/28/51/39/380285139.db2.gz VASANRRSFWYJEP-QWHCGFSZSA-N 1 1 337.424 -0.029 10 0 EBAEMO C[N@@H+]1CCN(C[C@H](O)CN2C(=O)c3ccccc3C2=O)[C@@H](CO)C1 ZINC000639869655 380616300 /nfs/dbraw/zinc/61/63/00/380616300.db2.gz RRXDYEVYRJPDPV-OLZOCXBDSA-N 1 1 333.388 -0.748 10 0 EBAEMO C[N@H+]1CCN(C[C@H](O)CN2C(=O)c3ccccc3C2=O)[C@@H](CO)C1 ZINC000639869655 380616309 /nfs/dbraw/zinc/61/63/09/380616309.db2.gz RRXDYEVYRJPDPV-OLZOCXBDSA-N 1 1 333.388 -0.748 10 0 EBAEMO CCS(=O)(=O)NCC(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1 ZINC000121422159 380743852 /nfs/dbraw/zinc/74/38/52/380743852.db2.gz TZAOTQBYQUJSNA-AWEZNQCLSA-N 1 1 346.497 -0.446 10 0 EBAEMO CCS(=O)(=O)NCCN1CCC[N@@H+](Cc2cnn(C)c2)CC1 ZINC000109329151 381253333 /nfs/dbraw/zinc/25/33/33/381253333.db2.gz IVZXXAQWAKALNN-UHFFFAOYSA-N 1 1 329.470 -0.133 10 0 EBAEMO C[N@H+](CC(=O)N1CCNC1=O)C1CCN(CCn2cccn2)CC1 ZINC000105863128 381249623 /nfs/dbraw/zinc/24/96/23/381249623.db2.gz YAJNRISYDFFKMA-UHFFFAOYSA-N 1 1 334.424 -0.169 10 0 EBAEMO CO[C@H]1C[C@H](C(=O)N2C[C@@H]3CCC[N@H+]3C[C@H]2C)N(S(C)(=O)=O)C1 ZINC000329848316 381696362 /nfs/dbraw/zinc/69/63/62/381696362.db2.gz NEEKUYUTIFLSSA-ZOBORPQBSA-N 1 1 345.465 -0.270 10 0 EBAEMO C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)[C@H]2CC[C@H](C(N)=O)O2)CC1 ZINC000329371224 155222382 /nfs/dbraw/zinc/22/23/82/155222382.db2.gz IYHIDJUHYNLZIQ-JHJVBQTASA-N 1 1 338.408 -0.166 10 0 EBAEMO C[C@H](C(=O)N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1)N1CCOCC1 ZINC000330159232 155256621 /nfs/dbraw/zinc/25/66/21/155256621.db2.gz QTRCWBPZPXBEAX-HUUCEWRRSA-N 1 1 338.452 -0.528 10 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CCCNC(=O)CN(C)C(=O)CN1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000247181981 154185695 /nfs/dbraw/zinc/18/56/95/154185695.db2.gz NQHJIQIBDPNRAB-KBPBESRZSA-N 1 1 328.457 -0.642 10 0 EBAEMO CC(=O)NCC(=O)NCC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C ZINC000248886786 154191262 /nfs/dbraw/zinc/19/12/62/154191262.db2.gz SFENETSPVVIURN-XJKSGUPXSA-N 1 1 346.431 -0.125 10 0 EBAEMO CC(C)[N@H+]1CCO[C@H](CN2CCN([C@H](C)c3nnnn3C)CC2)C1 ZINC000248865222 154192448 /nfs/dbraw/zinc/19/24/48/154192448.db2.gz ASVKVXNLYVHGER-HUUCEWRRSA-N 1 1 337.472 -0.002 10 0 EBAEMO CCn1c(N)c(C(=O)CN2C[C@H]3CCC[N@H+]3C[C@H]2C)c(=O)[nH]c1=O ZINC000253542883 154194187 /nfs/dbraw/zinc/19/41/87/154194187.db2.gz VLHZPXFRYPVISI-GHMZBOCLSA-N 1 1 335.408 -0.098 10 0 EBAEMO CCCNC(=O)[C@H]1CCC[N@@H+](CC(=O)N2CCC[C@@H](C(N)=O)C2)C1 ZINC000250523057 154194791 /nfs/dbraw/zinc/19/47/91/154194791.db2.gz OMNRYLZUNYVJNG-KGLIPLIRSA-N 1 1 338.452 -0.052 10 0 EBAEMO O=C(CC[NH+]1CCC(c2ccnn2CCO)CC1)N1CCNCC1 ZINC000262026566 154208671 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