smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Br)cc([C@H](C)[NH2+]CCCN2CCC[N@H+](C)CC2)c1[O-] ZINC000187168159 565314925 /nfs/dbraw/zinc/31/49/25/565314925.db2.gz VXIFQBKDDMRMPC-HNNXBMFYSA-N 1 3 384.362 3.141 20 10 GGCDHO Cc1cc(Br)cc([C@H](C)[NH2+]CCCN2CCC[N@@H+](C)CC2)c1[O-] ZINC000187168159 565314930 /nfs/dbraw/zinc/31/49/30/565314930.db2.gz VXIFQBKDDMRMPC-HNNXBMFYSA-N 1 3 384.362 3.141 20 10 GGCDHO Cc1cc(Br)cc([C@@H](C)[NH2+][C@H]2CCN(C3CC[NH+](C)CC3)C2)c1[O-] ZINC000364467854 566052884 /nfs/dbraw/zinc/05/28/84/566052884.db2.gz OJKCFDNLQHVGCX-ZBFHGGJFSA-N 1 3 396.373 3.282 20 10 GGCDHO Cc1cc(Br)cc([C@H](C)[NH2+][C@@H]2CCN(C3CC[NH+](C)CC3)C2)c1[O-] ZINC000364467852 566053011 /nfs/dbraw/zinc/05/30/11/566053011.db2.gz OJKCFDNLQHVGCX-GOEBONIOSA-N 1 3 396.373 3.282 20 10 GGCDHO C[C@H](NCCC[N@@H+]1CCC[C@H](C(N)=O)C1)c1ccc(N2CCCCCC2)cc1 ZINC000128087920 1415909344 /nfs/dbraw/zinc/90/93/44/1415909344.db2.gz DDEFSDWKQDOYOB-FPOVZHCZSA-N 1 3 386.584 3.305 20 10 GGCDHO C[C@H](NCCC[N@H+]1CCC[C@H](C(N)=O)C1)c1ccc(N2CCCCCC2)cc1 ZINC000128087920 1415909347 /nfs/dbraw/zinc/90/93/47/1415909347.db2.gz DDEFSDWKQDOYOB-FPOVZHCZSA-N 1 3 386.584 3.305 20 10 GGCDHO C[C@H](NCc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(N(C)C)cc1 ZINC000156905295 1423883753 /nfs/dbraw/zinc/88/37/53/1423883753.db2.gz GAFFZSHXLVHYQG-AVRDEDQJSA-N 1 3 394.563 3.301 20 10 GGCDHO C[C@H](NCc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(N(C)C)cc1 ZINC000156905295 1423883756 /nfs/dbraw/zinc/88/37/56/1423883756.db2.gz GAFFZSHXLVHYQG-AVRDEDQJSA-N 1 3 394.563 3.301 20 10 GGCDHO CC[C@@H](NCc1cccc(C(=O)NCC[NH+](C)C)c1)c1ccc(N(C)C)cc1 ZINC000161248947 1424670401 /nfs/dbraw/zinc/67/04/01/1424670401.db2.gz OQYWIEPVVOZGQT-JOCHJYFZSA-N 1 3 382.552 3.285 20 10 GGCDHO CN(C)c1ccc(C[NH2+]C2CCN([C@@H]3CCC[C@H]3O)CC2)c(C(F)(F)F)c1 ZINC000280290659 1435627988 /nfs/dbraw/zinc/62/79/88/1435627988.db2.gz NKRRYESRINVONP-RTBURBONSA-N 1 3 385.474 3.239 20 10 GGCDHO CN(C)c1ccc(CNCc2ccc(C(=O)NCC[NH+]3CCCC3)cc2)cc1F ZINC000130192192 1416336855 /nfs/dbraw/zinc/33/68/55/1416336855.db2.gz JSEPVAWNZFKVQK-UHFFFAOYSA-N 1 3 398.526 3.007 20 10 GGCDHO C[C@@H](NCc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(N(C)C)cc1 ZINC000156905420 1423883541 /nfs/dbraw/zinc/88/35/41/1423883541.db2.gz GAFFZSHXLVHYQG-GCJKJVERSA-N 1 3 394.563 3.301 20 10 GGCDHO C[C@@H](NCc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(N(C)C)cc1 ZINC000156905420 1423883553 /nfs/dbraw/zinc/88/35/53/1423883553.db2.gz GAFFZSHXLVHYQG-GCJKJVERSA-N 1 3 394.563 3.301 20 10 GGCDHO CCN(C)c1ccc([C@@H](C)NCc2cccc(C(=O)NCC[NH+](C)C)c2)cc1 ZINC000161222243 1424667777 /nfs/dbraw/zinc/66/77/77/1424667777.db2.gz GDEVMSJBKDDNNS-GOSISDBHSA-N 1 3 382.552 3.285 20 10 GGCDHO CCN(C)c1ccc([C@H](C)NCc2cccc(C(=O)NCC[NH+](C)C)c2)cc1 ZINC000161222378 1424667878 /nfs/dbraw/zinc/66/78/78/1424667878.db2.gz GDEVMSJBKDDNNS-SFHVURJKSA-N 1 3 382.552 3.285 20 10 GGCDHO CCN1CCN(c2ccc(C[NH2+]Cc3cccc(OC)c3F)cc2F)CC1 ZINC000192681184 1432874763 /nfs/dbraw/zinc/87/47/63/1432874763.db2.gz NUDGXBUIONOOCI-UHFFFAOYSA-N 1 3 375.463 3.405 20 10 GGCDHO c1ccc(CN2CCN(CCCC[NH2+]Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000236698676 1433376452 /nfs/dbraw/zinc/37/64/52/1433376452.db2.gz JADSFQRJHUYRBW-UHFFFAOYSA-N 1 3 379.548 3.309 20 10 GGCDHO CN(C)c1ccc(C[NH2+]C2CCN([C@H]3CCC[C@H]3O)CC2)c(C(F)(F)F)c1 ZINC000280290656 1435627594 /nfs/dbraw/zinc/62/75/94/1435627594.db2.gz NKRRYESRINVONP-RBUKOAKNSA-N 1 3 385.474 3.239 20 10 GGCDHO Cc1cc(Br)cc([C@H](C)[NH2+]CCN2CCC([NH+](C)C)CC2)c1[O-] ZINC000187278660 565320478 /nfs/dbraw/zinc/32/04/78/565320478.db2.gz UZSIZPSBOPJGHA-AWEZNQCLSA-N 1 3 384.362 3.140 20 10 GGCDHO Cc1cc(Br)cc([C@H](C)[NH2+][C@H]2CCN(C3CC[NH+](C)CC3)C2)c1[O-] ZINC000364467853 566053078 /nfs/dbraw/zinc/05/30/78/566053078.db2.gz OJKCFDNLQHVGCX-HOCLYGCPSA-N 1 3 396.373 3.282 20 10 GGCDHO COc1ccc(N2CCN(CCC[NH2+]C3CCN(C(C)(C)C)CC3)CC2)cc1 ZINC000178423227 1429074390 /nfs/dbraw/zinc/07/43/90/1429074390.db2.gz PIQXOEIPBFZLOI-UHFFFAOYSA-N 1 3 388.600 3.060 20 10 GGCDHO CCN1CCN(CCC[NH2+][C@H](C)c2ccc(N3CCCCC3)c(F)c2)CC1 ZINC000154232011 1422859050 /nfs/dbraw/zinc/85/90/50/1422859050.db2.gz XWTKZMYRTZKYAL-LJQANCHMSA-N 1 3 376.564 3.494 20 10 GGCDHO CC[C@H]([NH2+]Cc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccccc1[O-] ZINC000155750641 1423516393 /nfs/dbraw/zinc/51/63/93/1423516393.db2.gz DTKSWICWQAMQQH-FPOVZHCZSA-N 1 3 381.520 3.330 20 10 GGCDHO CC[C@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccccc1[O-] ZINC000155750641 1423516400 /nfs/dbraw/zinc/51/64/00/1423516400.db2.gz DTKSWICWQAMQQH-FPOVZHCZSA-N 1 3 381.520 3.330 20 10 GGCDHO C[C@@H]([NH2+]Cc1ccc(C(=O)NCC[NH+]2CCCC2)cc1)c1cc(F)ccc1[O-] ZINC000186056092 1431320827 /nfs/dbraw/zinc/32/08/27/1431320827.db2.gz ORSLGPGNDRCQHU-MRXNPFEDSA-N 1 3 385.483 3.208 20 10 GGCDHO CCN1CC[NH+](CCCC[NH2+][C@@H](C)c2cc(Br)ccc2[O-])CC1 ZINC000185014297 565172095 /nfs/dbraw/zinc/17/20/95/565172095.db2.gz BDJMVEYYTAZOAP-HNNXBMFYSA-N 1 3 384.362 3.223 20 10 GGCDHO CCN1CC[NH+](CCCC[NH2+][C@H](C)c2cc(Br)ccc2[O-])CC1 ZINC000185014316 565172118 /nfs/dbraw/zinc/17/21/18/565172118.db2.gz BDJMVEYYTAZOAP-OAHLLOKOSA-N 1 3 384.362 3.223 20 10 GGCDHO c1ccc(CC[NH+]2CCC(NCc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000069679008 1409673408 /nfs/dbraw/zinc/67/34/08/1409673408.db2.gz VQYOWXCLGGVLQC-UHFFFAOYSA-N 1 3 379.548 3.320 20 10 GGCDHO C[N@H+](CCOc1cccc(CNCc2ccc3c(c2)CCO3)c1)C1CCOCC1 ZINC000102781465 1410751193 /nfs/dbraw/zinc/75/11/93/1410751193.db2.gz CIRMUJRSNVRUNZ-UHFFFAOYSA-N 1 3 396.531 3.401 20 10 GGCDHO C[N@@H+](CCOc1cccc(CNCc2ccc3c(c2)CCO3)c1)C1CCOCC1 ZINC000102781465 1410751220 /nfs/dbraw/zinc/75/12/20/1410751220.db2.gz CIRMUJRSNVRUNZ-UHFFFAOYSA-N 1 3 396.531 3.401 20 10 GGCDHO C[C@H]([NH2+]CCCCN1C[C@@H](C)O[C@H](C)C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000178041255 1428952283 /nfs/dbraw/zinc/95/22/83/1428952283.db2.gz OIBUBSOZFPUFEB-QRVBRYPASA-N 1 3 393.547 3.202 20 10 GGCDHO C[C@@H]([NH2+]CCCN1CCC[C@H](C(N)=O)C1)c1ccc(N2CCCCC2)c(F)c1 ZINC000127971530 1415885799 /nfs/dbraw/zinc/88/57/99/1415885799.db2.gz LREARUQTVHCZQX-MJGOQNOKSA-N 1 3 390.547 3.054 20 10 GGCDHO CC[C@H](NCc1cccc(C(=O)NCC[NH+](C)C)c1)c1ccc(N(C)C)cc1 ZINC000161248857 1424670805 /nfs/dbraw/zinc/67/08/05/1424670805.db2.gz OQYWIEPVVOZGQT-QFIPXVFZSA-N 1 3 382.552 3.285 20 10 GGCDHO CCOCCC[N@@H+]1CC[C@H](NCc2ccc(N3CCSCC3)cc2)[C@H](C)C1 ZINC000163598263 1425022483 /nfs/dbraw/zinc/02/24/83/1425022483.db2.gz FYANQABMXQAQGJ-KNQAVFIVSA-N 1 3 391.625 3.466 20 10 GGCDHO CCOCCC[N@H+]1CC[C@H](NCc2ccc(N3CCSCC3)cc2)[C@H](C)C1 ZINC000163598263 1425022490 /nfs/dbraw/zinc/02/24/90/1425022490.db2.gz FYANQABMXQAQGJ-KNQAVFIVSA-N 1 3 391.625 3.466 20 10 GGCDHO Cc1cc(O)c(C[NH2+]Cc2ccc(C(=O)NCCN3CCCC3)cc2)cc1C ZINC000174408728 1427145115 /nfs/dbraw/zinc/14/51/15/1427145115.db2.gz XAQWHNYJPKYSDD-UHFFFAOYSA-N 1 3 381.520 3.124 20 10 GGCDHO C[C@H]([NH2+]Cc1ccc(C(=O)NCCN2CCCC2)cc1)c1ccc(N(C)C)cc1 ZINC000180975681 1430146773 /nfs/dbraw/zinc/14/67/73/1430146773.db2.gz OWSLHUYOBVKKGI-IBGZPJMESA-N 1 3 394.563 3.429 20 10 GGCDHO C[C@@H]([NH2+]Cc1ccc(C(=O)NCCN2CCCC2)cc1)c1ccc(N(C)C)cc1 ZINC000180975699 1430147030 /nfs/dbraw/zinc/14/70/30/1430147030.db2.gz OWSLHUYOBVKKGI-LJQANCHMSA-N 1 3 394.563 3.429 20 10 GGCDHO Cc1ccc(O)c([C@@H](C)[NH2+]Cc2ccc(C(=O)NCCN3CCCC3)cc2)c1 ZINC000186055820 1431320738 /nfs/dbraw/zinc/32/07/38/1431320738.db2.gz RHNGVVYNGTYMMQ-GOSISDBHSA-N 1 3 381.520 3.377 20 10 GGCDHO CN(C)c1ccc(C[NH2+]CCCCN2CCN(Cc3ccccc3)CC2)cc1 ZINC000237123685 1433389930 /nfs/dbraw/zinc/38/99/30/1433389930.db2.gz NPQCFFGGLIGYJY-UHFFFAOYSA-N 1 3 380.580 3.440 20 10 GGCDHO CN(C)c1ccc(C[NH2+]C2CCN([C@H]3CCC[C@@H]3O)CC2)c(C(F)(F)F)c1 ZINC000280290654 1435627858 /nfs/dbraw/zinc/62/78/58/1435627858.db2.gz NKRRYESRINVONP-OALUTQOASA-N 1 3 385.474 3.239 20 10 GGCDHO C[C@H]([NH2+]CCCCN1C[C@@H](C)O[C@@H](C)C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000178041236 1428952229 /nfs/dbraw/zinc/95/22/29/1428952229.db2.gz OIBUBSOZFPUFEB-OTWHNJEPSA-N 1 3 393.547 3.202 20 10 GGCDHO Cc1ccc(O)c([C@H](C)[NH2+]Cc2ccc(C(=O)NCCN3CCCC3)cc2)c1 ZINC000186055834 1431320769 /nfs/dbraw/zinc/32/07/69/1431320769.db2.gz RHNGVVYNGTYMMQ-SFHVURJKSA-N 1 3 381.520 3.377 20 10 GGCDHO CN(C)c1ccc(C[NH2+]C2CCN(C[C@H]3CCOC3)CC2)c(C(F)(F)F)c1 ZINC000280996878 1435753392 /nfs/dbraw/zinc/75/33/92/1435753392.db2.gz VPDMHBKWRPTKJY-OAHLLOKOSA-N 1 3 385.474 3.362 20 10 GGCDHO Cc1cc(Br)cc([C@@H](C)[NH2+]CCN2CCC([NH+](C)C)CC2)c1[O-] ZINC000187278642 565320745 /nfs/dbraw/zinc/32/07/45/565320745.db2.gz UZSIZPSBOPJGHA-CQSZACIVSA-N 1 3 384.362 3.140 20 10 GGCDHO CCN1CCN(CCC[NH2+][C@@H](C)c2ccc(N3CCCCC3)c(F)c2)CC1 ZINC000154231894 1422859181 /nfs/dbraw/zinc/85/91/81/1422859181.db2.gz XWTKZMYRTZKYAL-IBGZPJMESA-N 1 3 376.564 3.494 20 10 GGCDHO CCOCCC[N@@H+]1CC[C@@H](NCc2ccc(N3CCSCC3)cc2)[C@H](C)C1 ZINC000163598391 1425022696 /nfs/dbraw/zinc/02/26/96/1425022696.db2.gz FYANQABMXQAQGJ-DENIHFKCSA-N 1 3 391.625 3.466 20 10 GGCDHO CCOCCC[N@H+]1CC[C@@H](NCc2ccc(N3CCSCC3)cc2)[C@H](C)C1 ZINC000163598391 1425022700 /nfs/dbraw/zinc/02/27/00/1425022700.db2.gz FYANQABMXQAQGJ-DENIHFKCSA-N 1 3 391.625 3.466 20 10 GGCDHO C[C@@H](NCCC[N@@H+]1CCC[C@H](C(N)=O)C1)c1ccc(N2CCCCCC2)cc1 ZINC000128088175 1415909516 /nfs/dbraw/zinc/90/95/16/1415909516.db2.gz DDEFSDWKQDOYOB-CTNGQTDRSA-N 1 3 386.584 3.305 20 10 GGCDHO C[C@@H](NCCC[N@H+]1CCC[C@H](C(N)=O)C1)c1ccc(N2CCCCCC2)cc1 ZINC000128088175 1415909522 /nfs/dbraw/zinc/90/95/22/1415909522.db2.gz DDEFSDWKQDOYOB-CTNGQTDRSA-N 1 3 386.584 3.305 20 10 GGCDHO COc1ccc(O)c(C[NH2+]CCCCN2CCN(Cc3ccccc3)CC2)c1 ZINC000179899142 1429630602 /nfs/dbraw/zinc/63/06/02/1429630602.db2.gz OKKZTTXSGZITFG-UHFFFAOYSA-N 1 3 383.536 3.088 20 10 GGCDHO CC[C@@H]([NH2+]Cc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccccc1[O-] ZINC000155750759 1423515894 /nfs/dbraw/zinc/51/58/94/1423515894.db2.gz DTKSWICWQAMQQH-PZJWPPBQSA-N 1 3 381.520 3.330 20 10 GGCDHO CC[C@@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccccc1[O-] ZINC000155750759 1423515907 /nfs/dbraw/zinc/51/59/07/1423515907.db2.gz DTKSWICWQAMQQH-PZJWPPBQSA-N 1 3 381.520 3.330 20 10 GGCDHO C[N@H+](CCOc1cccc(C[NH2+]Cc2cc(F)ccc2[O-])c1)C1CCOCC1 ZINC000180607001 1429930524 /nfs/dbraw/zinc/93/05/24/1429930524.db2.gz DZJGCZICPLEDNO-UHFFFAOYSA-N 1 3 388.483 3.311 20 10 GGCDHO C[N@@H+](CCOc1cccc(C[NH2+]Cc2cc(F)ccc2[O-])c1)C1CCOCC1 ZINC000180607001 1429930536 /nfs/dbraw/zinc/93/05/36/1429930536.db2.gz DZJGCZICPLEDNO-UHFFFAOYSA-N 1 3 388.483 3.311 20 10 GGCDHO C[C@H]([NH2+]Cc1ccc(C(=O)NCC[NH+]2CCCC2)cc1)c1cc(F)ccc1[O-] ZINC000186056080 1431321013 /nfs/dbraw/zinc/32/10/13/1431321013.db2.gz ORSLGPGNDRCQHU-INIZCTEOSA-N 1 3 385.483 3.208 20 10 GGCDHO CN(C)c1ccc(C[NH2+]C2CCN(C[C@@H]3CCOC3)CC2)c(C(F)(F)F)c1 ZINC000280996872 1435753359 /nfs/dbraw/zinc/75/33/59/1435753359.db2.gz VPDMHBKWRPTKJY-HNNXBMFYSA-N 1 3 385.474 3.362 20 10 GGCDHO Cc1cc(Br)cc([C@@H](C)[NH2+]CCCN2CCC[N@H+](C)CC2)c1[O-] ZINC000187168143 565314812 /nfs/dbraw/zinc/31/48/12/565314812.db2.gz VXIFQBKDDMRMPC-OAHLLOKOSA-N 1 3 384.362 3.141 20 10 GGCDHO Cc1cc(Br)cc([C@@H](C)[NH2+]CCCN2CCC[N@@H+](C)CC2)c1[O-] ZINC000187168143 565314818 /nfs/dbraw/zinc/31/48/18/565314818.db2.gz VXIFQBKDDMRMPC-OAHLLOKOSA-N 1 3 384.362 3.141 20 10 GGCDHO Cc1cc(Br)cc([C@@H](C)[NH2+][C@@H]2CCN(C3CC[NH+](C)CC3)C2)c1[O-] ZINC000364467851 566052990 /nfs/dbraw/zinc/05/29/90/566052990.db2.gz OJKCFDNLQHVGCX-GDBMZVCRSA-N 1 3 396.373 3.282 20 10 GGCDHO C[C@H]([NH2+]CCCN1CCC[C@H](C(N)=O)C1)c1ccc(N2CCCCC2)c(F)c1 ZINC000127971339 1415885952 /nfs/dbraw/zinc/88/59/52/1415885952.db2.gz LREARUQTVHCZQX-HKUYNNGSSA-N 1 3 390.547 3.054 20 10 GGCDHO C[C@H]([NH2+]Cc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)c1cc(F)ccc1[O-] ZINC000185400794 1431136921 /nfs/dbraw/zinc/13/69/21/1431136921.db2.gz PHDAMNHFNZEALX-YJBOKZPZSA-N 1 3 385.483 3.079 20 10 GGCDHO C[C@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1cc(F)ccc1[O-] ZINC000185400794 1431136925 /nfs/dbraw/zinc/13/69/25/1431136925.db2.gz PHDAMNHFNZEALX-YJBOKZPZSA-N 1 3 385.483 3.079 20 10 GGCDHO C[C@@H]([NH2+]Cc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)c1cc(F)ccc1[O-] ZINC000185400811 1431136938 /nfs/dbraw/zinc/13/69/38/1431136938.db2.gz PHDAMNHFNZEALX-QAPCUYQASA-N 1 3 385.483 3.079 20 10 GGCDHO C[C@@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1cc(F)ccc1[O-] ZINC000185400811 1431136942 /nfs/dbraw/zinc/13/69/42/1431136942.db2.gz PHDAMNHFNZEALX-QAPCUYQASA-N 1 3 385.483 3.079 20 10 GGCDHO CN(C)c1ccc(C[NH2+]C2CCN([C@@H]3CCC[C@@H]3O)CC2)c(C(F)(F)F)c1 ZINC000280290652 1435627721 /nfs/dbraw/zinc/62/77/21/1435627721.db2.gz NKRRYESRINVONP-MOPGFXCFSA-N 1 3 385.474 3.239 20 10 GGCDHO