smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cccc(OCCN2CCC[C@H]2c2ccsc2)c1 ZINC000046088198 1023662819 /nfs/dbraw/zinc/66/28/19/1023662819.db2.gz QLNGMVYNVINDCT-INIZCTEOSA-N 0 3 318.398 3.872 50 5 DHBAHN Cc1c(CN(C)C[C@@H](C)c2nccs2)cccc1[N+](=O)[O-] ZINC000183955406 563796630 /nfs/dbraw/zinc/79/66/30/563796630.db2.gz ZYICEZBHNCGENM-LLVKDONJSA-N 0 3 305.403 3.595 50 5 DHBAHN O=[N+]([O-])c1ccc2cnn(CN3CCC[C@@H]4CCCC[C@H]43)c2c1 ZINC000230111309 563941715 /nfs/dbraw/zinc/94/17/15/563941715.db2.gz NUECPAFTWQEIOL-XJKSGUPXSA-N 0 3 314.389 3.557 50 5 DHBAHN O=[N+]([O-])c1cccc(OCCN2CCC[C@@H]2c2ccsc2)c1 ZINC000046088196 1023663323 /nfs/dbraw/zinc/66/33/23/1023663323.db2.gz QLNGMVYNVINDCT-MRXNPFEDSA-N 0 3 318.398 3.872 50 5 DHBAHN CCCCN1CCCn2cccc2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000037522412 563918325 /nfs/dbraw/zinc/91/83/25/563918325.db2.gz BWEHRGOWDLRYBX-GOSISDBHSA-N 0 3 313.401 3.992 50 5 DHBAHN CCCCN1CCCn2cccc2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000037522411 563918382 /nfs/dbraw/zinc/91/83/82/563918382.db2.gz BWEHRGOWDLRYBX-SFHVURJKSA-N 0 3 313.401 3.992 50 5 DHBAHN O=[N+]([O-])c1ccccc1NC1CCN(Cc2ccccc2)CC1 ZINC000004347634 563370815 /nfs/dbraw/zinc/37/08/15/563370815.db2.gz YZKQBUWNKRTZQC-UHFFFAOYSA-N 0 3 311.385 3.671 50 5 DHBAHN CNc1ccc(CN[C@H]2CCCc3ccccc32)cc1[N+](=O)[O-] ZINC000069620309 563953958 /nfs/dbraw/zinc/95/39/58/563953958.db2.gz TVIPLVKWMILXLX-INIZCTEOSA-N 0 3 311.385 3.804 50 5 DHBAHN C[C@H]1CCCC[C@H]1NCc1coc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000095941198 563931955 /nfs/dbraw/zinc/93/19/55/563931955.db2.gz WPKBABQIMJWCCD-BLLLJJGKSA-N 0 3 315.373 3.918 50 5 DHBAHN CN(C)[C@H](CNc1cccc(F)c1[N+](=O)[O-])c1cccs1 ZINC000040158243 563951655 /nfs/dbraw/zinc/95/16/55/563951655.db2.gz ATYNLOAONREGHB-GFCCVEGCSA-N 0 3 309.366 3.510 50 5 DHBAHN C[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCCC1 ZINC000015376118 563808514 /nfs/dbraw/zinc/80/85/14/563808514.db2.gz CMZBYANEABOECR-GFCCVEGCSA-N 0 3 316.361 3.582 50 5 DHBAHN O=[N+]([O-])c1ccc2c(cnn2CN2CCC[C@H]3CCCC[C@H]32)c1 ZINC000230111292 563941741 /nfs/dbraw/zinc/94/17/41/563941741.db2.gz KRELXNPMDNHUAV-CZUORRHYSA-N 0 3 314.389 3.557 50 5 DHBAHN CC[C@H](NCc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1 ZINC000039979633 183026540 /nfs/dbraw/zinc/02/65/40/183026540.db2.gz RQOCGURHXCRBSM-KRWDZBQOSA-N 0 3 300.358 3.844 50 5 DHBAHN Cc1cnc(CCN[C@H](C)c2cccc([N+](=O)[O-])c2C)s1 ZINC000096478446 563484763 /nfs/dbraw/zinc/48/47/63/563484763.db2.gz JUAYQJRODJQIGG-GFCCVEGCSA-N 0 3 305.403 3.561 50 5 DHBAHN O=[N+]([O-])c1ccc2c(cnn2CN2CCC[C@@H]3CCCC[C@@H]32)c1 ZINC000048300593 563695763 /nfs/dbraw/zinc/69/57/63/563695763.db2.gz KRELXNPMDNHUAV-BBRMVZONSA-N 0 3 314.389 3.557 50 5 DHBAHN CC([C@@H](Sc1ccccc1N)c1ccc(F)cc1)[N+](=O)[O-] ZINC000000101701 180693331 /nfs/dbraw/zinc/69/33/31/180693331.db2.gz IAUBGYJDSOMRFE-ZUZCIYMTSA-N 0 3 306.362 3.907 50 5 DHBAHN Cc1nc(CCN[C@@H](C)c2cccc([N+](=O)[O-])c2C)cs1 ZINC000095419963 185360110 /nfs/dbraw/zinc/36/01/10/185360110.db2.gz DMUBLWOIZMBVLE-NSHDSACASA-N 0 3 305.403 3.561 50 5 DHBAHN O=[N+]([O-])c1ccc2cnn(CN3CCC[C@@H]4CCCC[C@@H]43)c2c1 ZINC000048300572 563695577 /nfs/dbraw/zinc/69/55/77/563695577.db2.gz NUECPAFTWQEIOL-BBRMVZONSA-N 0 3 314.389 3.557 50 5 DHBAHN C[C@H](NCc1ccc(N)c([N+](=O)[O-])c1)c1cccc(Cl)c1 ZINC000095462177 185370856 /nfs/dbraw/zinc/37/08/56/185370856.db2.gz DWDPAPKCQJQGMK-JTQLQIEISA-N 0 3 305.765 3.681 50 5 DHBAHN CN(C)[C@H](CNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000006082714 181311466 /nfs/dbraw/zinc/31/14/66/181311466.db2.gz FBFCAYIVOWOOGJ-MRXNPFEDSA-N 0 3 319.792 3.963 50 5 DHBAHN COc1ccc(CCCN(C)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000072014225 563417477 /nfs/dbraw/zinc/41/74/77/563417477.db2.gz RUYZTKZVQIFKFP-UHFFFAOYSA-N 0 3 314.385 3.668 50 5 DHBAHN CC[C@@H](NCc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1 ZINC000039979635 183026795 /nfs/dbraw/zinc/02/67/95/183026795.db2.gz RQOCGURHXCRBSM-QGZVFWFLSA-N 0 3 300.358 3.844 50 5 DHBAHN CC([C@H](Sc1ccccc1N)c1ccc(F)cc1)[N+](=O)[O-] ZINC000000101699 563543510 /nfs/dbraw/zinc/54/35/10/563543510.db2.gz IAUBGYJDSOMRFE-BMIGLBTASA-N 0 3 306.362 3.907 50 5 DHBAHN C[C@@H](NCc1ccc(N)c([N+](=O)[O-])c1)c1cccc(Cl)c1 ZINC000095462178 185370851 /nfs/dbraw/zinc/37/08/51/185370851.db2.gz DWDPAPKCQJQGMK-SNVBAGLBSA-N 0 3 305.765 3.681 50 5 DHBAHN C[C@H](NCc1cccc([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1 ZINC000072726206 563527760 /nfs/dbraw/zinc/52/77/60/563527760.db2.gz HQCTYVLCMKBMEX-AWEZNQCLSA-N 0 3 322.368 3.631 50 5 DHBAHN O=[N+]([O-])c1ccc2cnn(CN3CCC[C@H]4CCCC[C@@H]43)c2c1 ZINC000048300570 563695812 /nfs/dbraw/zinc/69/58/12/563695812.db2.gz NUECPAFTWQEIOL-CJNGLKHVSA-N 0 3 314.389 3.557 50 5 DHBAHN C[C@@H]1CCCC[C@H]1NCc1coc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000095941197 563931948 /nfs/dbraw/zinc/93/19/48/563931948.db2.gz WPKBABQIMJWCCD-MLGOLLRUSA-N 0 3 315.373 3.918 50 5 DHBAHN C[C@@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCCC1 ZINC000015376119 182000055 /nfs/dbraw/zinc/00/00/55/182000055.db2.gz CMZBYANEABOECR-LBPRGKRZSA-N 0 3 316.361 3.582 50 5 DHBAHN CC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])c(F)c1)c1ccccc1 ZINC000017030761 182068885 /nfs/dbraw/zinc/06/88/85/182068885.db2.gz GQZHGJYTICWIDU-CYBMUJFWSA-N 0 3 302.305 3.866 50 5 DHBAHN O=[N+]([O-])c1ccc(NCCNCc2ccsc2)c(Cl)c1 ZINC000007525018 563907984 /nfs/dbraw/zinc/90/79/84/563907984.db2.gz IETUVLVZEZDIKL-UHFFFAOYSA-N 0 3 311.794 3.511 50 5 DHBAHN O=[N+]([O-])c1ccccc1CNCCc1coc(-c2ccccc2)n1 ZINC000078552466 563961097 /nfs/dbraw/zinc/96/10/97/563961097.db2.gz HXVPWBPANQTEOT-UHFFFAOYSA-N 0 3 323.352 3.582 50 5 DHBAHN CN(C)[C@@H](CNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000005966381 181302399 /nfs/dbraw/zinc/30/23/99/181302399.db2.gz FBFCAYIVOWOOGJ-INIZCTEOSA-N 0 3 319.792 3.963 50 5 DHBAHN Cc1c([C@@H](C)N[C@H](CCO)c2ccccc2)cccc1[N+](=O)[O-] ZINC000095968370 563933088 /nfs/dbraw/zinc/93/30/88/563933088.db2.gz PHYUKAGANUGIEZ-RHSMWYFYSA-N 0 3 314.385 3.678 50 5 DHBAHN Cc1nc(CCN[C@H](C)c2cccc([N+](=O)[O-])c2C)cs1 ZINC000095419962 185360242 /nfs/dbraw/zinc/36/02/42/185360242.db2.gz DMUBLWOIZMBVLE-LLVKDONJSA-N 0 3 305.403 3.561 50 5 DHBAHN CC(C)N(CCc1nccs1)Cc1ccc([N+](=O)[O-])c(F)c1 ZINC000225771348 563938550 /nfs/dbraw/zinc/93/85/50/563938550.db2.gz PERMTPRNRPYQDU-UHFFFAOYSA-N 0 3 323.393 3.644 50 5 DHBAHN Cc1c([C@H](C)N[C@H](CCO)c2ccccc2)cccc1[N+](=O)[O-] ZINC000095968371 563933114 /nfs/dbraw/zinc/93/31/14/563933114.db2.gz PHYUKAGANUGIEZ-WMLDXEAASA-N 0 3 314.385 3.678 50 5 DHBAHN CN(C)[C@@H](CNc1cccc(F)c1[N+](=O)[O-])c1cccs1 ZINC000040158242 563951712 /nfs/dbraw/zinc/95/17/12/563951712.db2.gz ATYNLOAONREGHB-LBPRGKRZSA-N 0 3 309.366 3.510 50 5 DHBAHN Cc1cnc(CCN[C@@H](C)c2cccc([N+](=O)[O-])c2C)s1 ZINC000096478444 563484352 /nfs/dbraw/zinc/48/43/52/563484352.db2.gz JUAYQJRODJQIGG-LBPRGKRZSA-N 0 3 305.403 3.561 50 5 DHBAHN C[C@@H](NCc1cccc([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1 ZINC000072726207 563527672 /nfs/dbraw/zinc/52/76/72/563527672.db2.gz HQCTYVLCMKBMEX-CQSZACIVSA-N 0 3 322.368 3.631 50 5 DHBAHN O=[N+]([O-])c1ccc2c(cnn2CN2CCC[C@H]3CCCC[C@@H]32)c1 ZINC000048300591 563695797 /nfs/dbraw/zinc/69/57/97/563695797.db2.gz KRELXNPMDNHUAV-CJNGLKHVSA-N 0 3 314.389 3.557 50 5 DHBAHN C[C@@H]1CCCC[C@@H]1NCc1coc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000095941195 563931963 /nfs/dbraw/zinc/93/19/63/563931963.db2.gz WPKBABQIMJWCCD-WBMJQRKESA-N 0 3 315.373 3.918 50 5 DHBAHN O=[N+]([O-])c1ccc2cnn(CN3CCC[C@H]4CCCC[C@H]43)c2c1 ZINC000230111315 563941760 /nfs/dbraw/zinc/94/17/60/563941760.db2.gz NUECPAFTWQEIOL-CZUORRHYSA-N 0 3 314.389 3.557 50 5 DHBAHN O=[N+]([O-])c1ccc2c(cnn2CN2CCC[C@@H]3CCCC[C@H]32)c1 ZINC000058594977 563944576 /nfs/dbraw/zinc/94/45/76/563944576.db2.gz KRELXNPMDNHUAV-XJKSGUPXSA-N 0 3 314.389 3.557 50 5 DHBAHN O=[N+]([O-])c1ccccc1OCCN1CCC[C@@H]1c1ccsc1 ZINC000048253153 563695019 /nfs/dbraw/zinc/69/50/19/563695019.db2.gz CZHCMWAGRMTXJN-CQSZACIVSA-N 0 3 318.398 3.872 50 5 DHBAHN CC([C@H](Sc1ccccc1N)c1ccc(F)cc1)[N+](=O)[O-] ZINC000000101697 563543198 /nfs/dbraw/zinc/54/31/98/563543198.db2.gz IAUBGYJDSOMRFE-BONVTDFDSA-N 0 3 306.362 3.907 50 5 DHBAHN O=[N+]([O-])c1ccccc1OCCN1CCC[C@H]1c1ccsc1 ZINC000048253155 563694973 /nfs/dbraw/zinc/69/49/73/563694973.db2.gz CZHCMWAGRMTXJN-AWEZNQCLSA-N 0 3 318.398 3.872 50 5 DHBAHN Cc1c(CN[C@H]2CCCNc3ccccc32)cccc1[N+](=O)[O-] ZINC000252509208 563916506 /nfs/dbraw/zinc/91/65/06/563916506.db2.gz YGBXSFCIUHOYIH-KRWDZBQOSA-N 0 3 311.385 3.940 50 5 DHBAHN CC([C@@H](Sc1ccccc1N)c1ccc(F)cc1)[N+](=O)[O-] ZINC000000101703 180693347 /nfs/dbraw/zinc/69/33/47/180693347.db2.gz IAUBGYJDSOMRFE-MEBBXXQBSA-N 0 3 306.362 3.907 50 5 DHBAHN Cc1c(CN[C@@H]2CCCNc3ccccc32)cccc1[N+](=O)[O-] ZINC000252509209 563916560 /nfs/dbraw/zinc/91/65/60/563916560.db2.gz YGBXSFCIUHOYIH-QGZVFWFLSA-N 0 3 311.385 3.940 50 5 DHBAHN Cc1c(CN(C)C[C@H](C)c2nccs2)cccc1[N+](=O)[O-] ZINC000183955429 563797053 /nfs/dbraw/zinc/79/70/53/563797053.db2.gz ZYICEZBHNCGENM-NSHDSACASA-N 0 3 305.403 3.595 50 5 DHBAHN c1ccc2c(c1)nc1c3ccccc3nc(CN3CCCC3)n21 ZINC000008709961 563949942 /nfs/dbraw/zinc/94/99/42/563949942.db2.gz BKGOEDWVVXCMTR-UHFFFAOYSA-N 0 3 302.381 3.632 50 5 DHBAHN O=[N+]([O-])c1cccc(CNCCc2coc(-c3ccccc3)n2)c1 ZINC000078552460 563961220 /nfs/dbraw/zinc/96/12/20/563961220.db2.gz AQWQIXURIZVJNC-UHFFFAOYSA-N 0 3 323.352 3.582 50 5 DHBAHN CCCCCN(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(C)C ZINC000032810005 563398955 /nfs/dbraw/zinc/39/89/55/563398955.db2.gz ADJAGKJXYCYZRY-UHFFFAOYSA-N 0 3 321.421 3.742 50 5 DHBAHN C[C@H]1CCCC[C@@H]1NCc1coc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000095941196 193453060 /nfs/dbraw/zinc/45/30/60/193453060.db2.gz WPKBABQIMJWCCD-LRDDRELGSA-N 0 3 315.373 3.918 50 5 DHBAHN CNc1ccc(CN[C@@H]2CCCc3ccccc32)cc1[N+](=O)[O-] ZINC000069620307 563953895 /nfs/dbraw/zinc/95/38/95/563953895.db2.gz TVIPLVKWMILXLX-MRXNPFEDSA-N 0 3 311.385 3.804 50 5 DHBAHN