smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1COc2cc([N+](=O)[O-])c(N3CC[NH+]([C@H]4CCC[C@@H]4O)CC3)cc2N1 ZINC000378157451 230005316 /nfs/dbraw/zinc/00/53/16/230005316.db2.gz HFINEUCJQRZSJN-WFASDCNBSA-N 1 0 362.386 0.961 10 10 FCCERO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000013635298 487564071 /nfs/dbraw/zinc/56/40/71/487564071.db2.gz NYNLQPZPCYLYJA-VBKFSLOCSA-N 1 0 358.402 0.696 10 10 FCCERO C[C@H]1CN(c2ccc(CNS(=O)(=O)C3C[NH2+]C3)cc2F)C[C@H](C)O1 ZINC000923592524 667854585 /nfs/dbraw/zinc/85/45/85/667854585.db2.gz QGJJZEJDAVGHLI-RYUDHWBXSA-N 1 0 357.451 0.831 10 10 FCCERO CNC(=O)CCOC1CC[NH+](Cc2cc3c(cc2O)OC[C@H]3O)CC1 ZINC000768462563 668083282 /nfs/dbraw/zinc/08/32/82/668083282.db2.gz AFNQDXWWLLDEOO-MRXNPFEDSA-N 1 0 350.415 0.935 10 10 FCCERO CN(C)c1ccc([C@H]([NH3+])CNS(=O)(=O)CCCS(C)(=O)=O)cc1 ZINC000842784697 670731315 /nfs/dbraw/zinc/73/13/15/670731315.db2.gz KZIATDOKBYVNKL-CQSZACIVSA-N 1 0 363.505 0.107 10 10 FCCERO OCCO[C@]1(C[NH2+]Cc2ccc(N3CCOCC3)c(F)c2)CCOC1 ZINC000850358181 671380780 /nfs/dbraw/zinc/38/07/80/671380780.db2.gz JJBLGYNLTSQJQC-SFHVURJKSA-N 1 0 354.422 0.920 10 10 FCCERO C[NH2+]CCOCCN(C)C(=O)C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000863753493 672149993 /nfs/dbraw/zinc/14/99/93/672149993.db2.gz WCCUGDWNRZHFHJ-UHFFFAOYSA-N 1 0 350.463 0.405 10 10 FCCERO CN(C)c1cc(F)c(C[NH2+]C[C@]23COCCN2C(=O)COC3)cc1F ZINC000865795613 672251622 /nfs/dbraw/zinc/25/16/22/672251622.db2.gz QMWGVFBIMRGSTI-QGZVFWFLSA-N 1 0 355.385 0.748 10 10 FCCERO O=S(=O)(C[C@@H]1C[NH2+]CCO1)NCc1ccc(N2CCSCC2)cc1 ZINC000866745516 672295986 /nfs/dbraw/zinc/29/59/86/672295986.db2.gz GUWAKOVMVHUBFE-INIZCTEOSA-N 1 0 371.528 0.648 10 10 FCCERO O=S(=O)(C[C@H]1C[NH2+]CCO1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000866745911 672296262 /nfs/dbraw/zinc/29/62/62/672296262.db2.gz OVKJQAKGUWDQGH-CQSZACIVSA-N 1 0 373.450 0.070 10 10 FCCERO COc1ccc(N2CCN(S(=O)(=O)[C@H]3CCC[NH2+]C3)CC2)c(OC)c1 ZINC000923666120 673037237 /nfs/dbraw/zinc/03/72/37/673037237.db2.gz PMQYFESXMWKFEM-HNNXBMFYSA-N 1 0 369.487 0.908 10 10 FCCERO COc1ccc(N2CC[NH+](C[C@H](O)Cn3cncc(OC)c3=O)CC2)cc1 ZINC000905986086 1195610625 /nfs/dbraw/zinc/61/06/25/1195610625.db2.gz GOTOORGPCBZSEV-INIZCTEOSA-N 1 0 374.441 0.444 10 10 FCCERO C[N@@H+]1C[C@H](O)C[C@@]1(C)C(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 ZINC000909856535 1195799128 /nfs/dbraw/zinc/79/91/28/1195799128.db2.gz NQCQPRPLNGIJRA-ACJLOTCBSA-N 1 0 369.412 0.873 10 10 FCCERO COc1ccc(N2CCCN(C(=O)C(=O)NCCC3(C[NH3+])CC3)CC2)cc1 ZINC000846351112 1204619072 /nfs/dbraw/zinc/61/90/72/1204619072.db2.gz XAJPZAGFVKBMKW-UHFFFAOYSA-N 1 0 374.485 0.979 10 10 FCCERO COC1CCN(c2ccc(C[N@@H+]3C[C@H](C(N)=O)[C@H](C(N)=O)C3)cc2)CC1 ZINC001196091802 1208055174 /nfs/dbraw/zinc/05/51/74/1208055174.db2.gz CGNWNZFDIARKTF-CALCHBBNSA-N 1 0 360.458 0.320 10 10 FCCERO CC(C)OC[C@H]([NH3+])C(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000851629400 1209506597 /nfs/dbraw/zinc/50/65/97/1209506597.db2.gz ISTHZOKXNSZIFF-RDJZCZTQSA-N 1 0 362.474 0.757 10 10 FCCERO O=C(NCc1ccc(N2CCC(O)CC2)cc1)N1CCOC2(C[NH2+]C2)C1 ZINC000851680390 1209510199 /nfs/dbraw/zinc/51/01/99/1209510199.db2.gz IZHMOXZTACMUAU-UHFFFAOYSA-N 1 0 360.458 0.532 10 10 FCCERO COc1ccc(N2CC[C@H](NC(=O)C(=O)NC[C@@H]3CCC[NH2+]C3)C2)cc1 ZINC000851687907 1209513193 /nfs/dbraw/zinc/51/31/93/1209513193.db2.gz KVZMBXLUZJMBRD-CABCVRRESA-N 1 0 360.458 0.506 10 10 FCCERO COc1ccc(N2CC[C@H](NC(=O)C(=O)NCC34CC(C3)C[NH2+]4)C2)cc1 ZINC000851691395 1209515315 /nfs/dbraw/zinc/51/53/15/1209515315.db2.gz NUKRBROVFCRBHR-BIWSTMPVSA-N 1 0 358.442 0.258 10 10 FCCERO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CC[C@@]4(O)C[C@H]4C3)CC2)cc1 ZINC000852539272 1209553358 /nfs/dbraw/zinc/55/33/58/1209553358.db2.gz RMCJZBSTRHJWOF-XKGZKEIXSA-N 1 0 361.486 0.635 10 10 FCCERO COc1ccc(N2CC[C@H](NC(=O)[C@H]3CC(=O)N(CC[NH+](C)C)C3)C2)cc1 ZINC000855232652 1209662808 /nfs/dbraw/zinc/66/28/08/1209662808.db2.gz WGTPGJCLAPGPJX-HOTGVXAUSA-N 1 0 374.485 0.800 10 10 FCCERO CNC(=O)NC[C@H]1CN(Cc2ccc(N3CC[NH+](C)CC3)cc2)CCO1 ZINC000862458715 1209912993 /nfs/dbraw/zinc/91/29/93/1209912993.db2.gz HWPLYPATEOYHRB-SFHVURJKSA-N 1 0 361.490 0.568 10 10 FCCERO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](O)c3c[nH]cn3)CC2)cc1 ZINC000864615422 1209961831 /nfs/dbraw/zinc/96/18/31/1209961831.db2.gz CDPYVMSQJJCVBX-SFHVURJKSA-N 1 0 373.457 0.780 10 10 FCCERO COc1ccc(N2CC[C@H](NC(=O)C(=O)NC3CC[NH+](C)CC3)C2)cc1 ZINC000826649559 1210942356 /nfs/dbraw/zinc/94/23/56/1210942356.db2.gz AKAQUMCSDBBCLT-HNNXBMFYSA-N 1 0 360.458 0.601 10 10 FCCERO CCN(Cc1ccc(N(C)C)cc1)C(=O)C(=O)N1CCNCC[NH2+]CC1 ZINC000926287953 1211526880 /nfs/dbraw/zinc/52/68/80/1211526880.db2.gz HGWUVEXOOCSLSM-UHFFFAOYSA-N 1 0 361.490 0.123 10 10 FCCERO C[N@@H+]1C[C@H](O)C[C@]1(C)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000900902794 1218051479 /nfs/dbraw/zinc/05/14/79/1218051479.db2.gz ZSHPCEMDDRZQLS-DNVCBOLYSA-N 1 0 365.449 0.858 10 10 FCCERO O=C(CCn1cnnn1)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC001119627913 1221941660 /nfs/dbraw/zinc/94/16/60/1221941660.db2.gz XOWJJMULWPXDNR-UHFFFAOYSA-N 1 0 369.473 0.912 10 10 FCCERO C[N@@H+]1CCCC[C@@H]1CN1CCN(C(=O)C(=O)Nc2ccc(N)cc2)CC1 ZINC000841033234 1222805414 /nfs/dbraw/zinc/80/54/14/1222805414.db2.gz QJBOSQHMNSIUAP-QGZVFWFLSA-N 1 0 359.474 0.836 10 10 FCCERO C[C@H]1CC[NH2+]C[C@H]1NC(=O)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000842190662 1222840144 /nfs/dbraw/zinc/84/01/44/1222840144.db2.gz GDKDRSDMNKFYPQ-WMLDXEAASA-N 1 0 360.458 0.254 10 10 FCCERO C[C@@H]1CN(c2ccc(CNC(=O)C(=O)NCCC[NH3+])cc2F)C[C@@H](C)O1 ZINC000842217386 1222842875 /nfs/dbraw/zinc/84/28/75/1222842875.db2.gz WMLKLNTVSISSTP-CHWSQXEVSA-N 1 0 366.437 0.521 10 10 FCCERO COc1ccc(N2CC[C@H](CNC(=O)N3CC[N@@H+]4C[C@H](O)C[C@H]4C3)C2)cc1 ZINC000847386918 1245336865 /nfs/dbraw/zinc/33/68/65/1245336865.db2.gz IQCYKIFMAYVIMJ-BPQIPLTHSA-N 1 0 374.485 0.982 10 10 FCCERO [NH3+][C@@H]1CCO[C@H]([C@H]2CCCN(C(=O)C(=O)N3Cc4cccc(O)c4C3)C2)C1 ZINC001329504628 1265770656 /nfs/dbraw/zinc/77/06/56/1265770656.db2.gz NQYMCJRTMIOGJO-DAYGRLMNSA-N 1 0 373.453 0.979 10 10 FCCERO C[NH+]1CCN(c2ccc(CNC(=O)NC(C)(C)CNC(N)=O)cc2)CC1 ZINC001254716163 1259893227 /nfs/dbraw/zinc/89/32/27/1259893227.db2.gz HDZWANLJNGSKDE-UHFFFAOYSA-N 1 0 362.478 0.685 10 10 FCCERO C[N@@H+]1CCC[C@@H](N2CCN(C(=O)C(=O)N3Cc4cccc(O)c4C3)CC2)C1 ZINC001332019614 1266316884 /nfs/dbraw/zinc/31/68/84/1266316884.db2.gz SRZFWGXIJWBTPR-MRXNPFEDSA-N 1 0 372.469 0.473 10 10 FCCERO [NH3+][C@H]1CN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CC[C@@H]1C(F)(F)F ZINC001334054179 1266795641 /nfs/dbraw/zinc/79/56/41/1266795641.db2.gz GEZNMHKMVRKQTE-RYUDHWBXSA-N 1 0 357.332 0.973 10 10 FCCERO CC(=O)N1CCN(c2ccc(CNC(=O)[C@]3(C)C[C@H](O)C[NH2+]3)cc2)CC1 ZINC001343649579 1269971966 /nfs/dbraw/zinc/97/19/66/1269971966.db2.gz WGAPFKWVIFVIRO-HKUYNNGSSA-N 1 0 360.458 0.084 10 10 FCCERO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CC[C@]3(CNC(=O)C3)C1)cc2=O ZINC000278977532 488908616 /nfs/dbraw/zinc/90/86/16/488908616.db2.gz YOASRGGFRSBXPH-KRWDZBQOSA-N 1 0 359.386 0.324 10 10 FCCERO Cc1cc(Cl)cc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1O ZINC000271841030 488549524 /nfs/dbraw/zinc/54/95/24/488549524.db2.gz GTINGIXQCDACIX-GJZGRUSLSA-N 1 0 374.890 0.941 10 10 FCCERO COC(=O)[C@H]1CC[N@H+](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000298743477 489359290 /nfs/dbraw/zinc/35/92/90/489359290.db2.gz SYMUKXQNFBAFKZ-HNNXBMFYSA-N 1 0 361.442 0.839 10 10 FCCERO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCOCC3)CC2)cc1F ZINC000151358771 666526355 /nfs/dbraw/zinc/52/63/55/666526355.db2.gz XQHCCBAVMLRASE-MRXNPFEDSA-N 1 0 353.438 0.649 10 10 FCCERO CN(C(=O)c1cc(NS(C)(=O)=O)ccc1O)[C@H]1C[NH+]2CCC1CC2 ZINC000769815603 668155320 /nfs/dbraw/zinc/15/53/20/668155320.db2.gz LCDQQSGADOFQHL-AWEZNQCLSA-N 1 0 353.444 0.930 10 10 FCCERO O[C@H](C[NH2+]Cc1ccc(N2CCOCC2)c(F)c1)CN1CCOCC1 ZINC000818967146 668965931 /nfs/dbraw/zinc/96/59/31/668965931.db2.gz RZEJCMPIICIZFL-MRXNPFEDSA-N 1 0 353.438 0.445 10 10 FCCERO CN(C)S(=O)(=O)[C@@H]1CCC[N@H+](Cc2cc3c(cc2O)OC[C@@H]3O)C1 ZINC000795654960 669052691 /nfs/dbraw/zinc/05/26/91/669052691.db2.gz WRWWAFVDYNWPGG-DOMZBBRYSA-N 1 0 356.444 0.674 10 10 FCCERO CC[NH+](CC)CC[C@H](CO)NC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000798143747 669212159 /nfs/dbraw/zinc/21/21/59/669212159.db2.gz HURFVIQNUYVJTO-CYBMUJFWSA-N 1 0 373.475 0.586 10 10 FCCERO Nc1cc[nH+]cc1C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000844174000 670904946 /nfs/dbraw/zinc/90/49/46/670904946.db2.gz IBCWYNAVNAHIKP-UHFFFAOYSA-N 1 0 360.439 0.659 10 10 FCCERO OCCO[C@@]1(C[NH2+]Cc2ccc(N3CCOCC3)c(F)c2)CCOC1 ZINC000850358180 671380705 /nfs/dbraw/zinc/38/07/05/671380705.db2.gz JJBLGYNLTSQJQC-GOSISDBHSA-N 1 0 354.422 0.920 10 10 FCCERO CC(C)(O)C[C@H](O)C[NH2+]Cc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000871982770 672590706 /nfs/dbraw/zinc/59/07/06/672590706.db2.gz BUQKYGJUGXRVCW-INIZCTEOSA-N 1 0 356.488 0.533 10 10 FCCERO C[N@@H+]1C[C@H](O)C[C@]1(C)C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000900269543 675671813 /nfs/dbraw/zinc/67/18/13/675671813.db2.gz PVPRNNYQCLACRB-RDTXWAMCSA-N 1 0 351.422 0.734 10 10 FCCERO C[N@@H+]1C[C@H](O)C[C@@]1(C)C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000900269539 675671855 /nfs/dbraw/zinc/67/18/55/675671855.db2.gz PVPRNNYQCLACRB-KDOFPFPSSA-N 1 0 351.422 0.734 10 10 FCCERO CN1CC[N@H+](C)CC(C(=O)NCc2ccc(N3CCC(O)CC3)cc2)C1 ZINC000912709926 1196358722 /nfs/dbraw/zinc/35/87/22/1196358722.db2.gz YOSGDFRSAZEFQH-UHFFFAOYSA-N 1 0 360.502 0.757 10 10 FCCERO CN(CCC[NH+](C)C)C(=O)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000788309081 1200946377 /nfs/dbraw/zinc/94/63/77/1200946377.db2.gz BKURBQYNKWOGRA-UHFFFAOYSA-N 1 0 362.474 0.550 10 10 FCCERO C[N@@H+]1CCC[C@H](NC(=O)C(=O)NCc2ccc(N3CCOCC3)cc2)C1 ZINC000788331818 1200949217 /nfs/dbraw/zinc/94/92/17/1200949217.db2.gz MJYRBDOFNAFTJD-INIZCTEOSA-N 1 0 360.458 0.350 10 10 FCCERO O[C@H](C[NH2+]Cc1ccc(N2CCC(O)CC2)c(F)c1)CN1CCOCC1 ZINC000819120724 1203150893 /nfs/dbraw/zinc/15/08/93/1203150893.db2.gz DZGYSJOSKWWQMN-QGZVFWFLSA-N 1 0 367.465 0.570 10 10 FCCERO CCO[C@@H]1CN(C(=O)C(=O)NCc2ccc(N(C)C)cc2C)C[C@H]1C[NH3+] ZINC000846329537 1204610649 /nfs/dbraw/zinc/61/06/49/1204610649.db2.gz NARDSBLQMHWZGA-NVXWUHKLSA-N 1 0 362.474 0.499 10 10 FCCERO C[C@H](NC(=O)C(=O)NCCC1(C[NH3+])CC1)c1ccc(N2CCOCC2)cc1 ZINC000846330571 1204614997 /nfs/dbraw/zinc/61/49/97/1204614997.db2.gz KNPQMRPAVSUGIW-HNNXBMFYSA-N 1 0 374.485 0.946 10 10 FCCERO COc1ccc(N(C)CCN(C)C(=O)C(=O)N[C@@H]2CC[NH2+]C[C@H]2C)cc1 ZINC000846344720 1204618411 /nfs/dbraw/zinc/61/84/11/1204618411.db2.gz TWTTZUCLMJQINW-RHSMWYFYSA-N 1 0 362.474 0.704 10 10 FCCERO NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)[C@]34C[NH2+]C[C@H]3COC4)cc2)C1 ZINC000846672854 1204651510 /nfs/dbraw/zinc/65/15/10/1204651510.db2.gz LZJUYNVBBKDAJT-FTRWYGJKSA-N 1 0 372.469 0.241 10 10 FCCERO Nc1ncn(CC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)n1 ZINC000867152752 1208052426 /nfs/dbraw/zinc/05/24/26/1208052426.db2.gz PCOZCRDSPZVTKO-UHFFFAOYSA-N 1 0 369.473 0.709 10 10 FCCERO Cc1cc(N(C)C)ccc1C[C@H](C)NC(=O)C(=O)NCC12CC(C1)C[NH2+]2 ZINC000851685062 1209511799 /nfs/dbraw/zinc/51/17/99/1209511799.db2.gz MBWBMQBLSYFEDQ-BQTBQCLESA-N 1 0 358.486 0.976 10 10 FCCERO COc1ccc(N2CC[C@H](NC(=O)C(=O)NCC[C@H]3CC[NH2+]C3)C2)cc1 ZINC000851688114 1209513807 /nfs/dbraw/zinc/51/38/07/1209513807.db2.gz QOBURIFZXNPVNO-CABCVRRESA-N 1 0 360.458 0.506 10 10 FCCERO O=C(NCc1ccc(N2CCC(O)CC2)cc1)C(=O)N[C@@H]1CCCC[NH2+]C1 ZINC000851688232 1209514054 /nfs/dbraw/zinc/51/40/54/1209514054.db2.gz UCVSHXHQXPFDBT-MRXNPFEDSA-N 1 0 374.485 0.522 10 10 FCCERO COc1ccc(N2CC[C@@H](NC(=O)C(=O)NCCC3(C[NH3+])CC3)C2)cc1 ZINC000851689612 1209514585 /nfs/dbraw/zinc/51/45/85/1209514585.db2.gz RILARNQEVKPZAI-CQSZACIVSA-N 1 0 360.458 0.635 10 10 FCCERO COc1ccc(N2CCN(C[C@H](O)C[NH2+][C@@H](CO)C3CCC3)CC2)cc1 ZINC000852320515 1209543181 /nfs/dbraw/zinc/54/31/81/1209543181.db2.gz LLQKNVMDWFEVME-QUCCMNQESA-N 1 0 363.502 0.929 10 10 FCCERO C[NH2+]CCOCCN(C)C(=O)C(=O)NCc1ccc2c(c1)CCCN2C ZINC000861749490 1209879415 /nfs/dbraw/zinc/87/94/15/1209879415.db2.gz 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