smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([C@@H]1Nc2ccccc2[C@H]2C=CC[C@@H]21)N1CCC2(CC1)NCCNC2=O ZINC000067817286 205394902 /nfs/dbraw/zinc/39/49/02/205394902.db2.gz ZCZSDXGZFROYAV-UWWQBHOKSA-N 0 0 366.465 1.221 50 10 FDCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNC12CN3CN(CN(C3)C1)C2 ZINC000101114457 206227019 /nfs/dbraw/zinc/22/70/19/206227019.db2.gz XJYFTOVMTIWDBS-OMCISZLKSA-N 0 0 372.860 1.094 50 10 FDCARN COc1ccc(N2CN=c3s/c(=C\c4cccnc4)c(=O)n3C2)cc1 ZINC000008657425 518483220 /nfs/dbraw/zinc/48/32/20/518483220.db2.gz JNHFTNWTKVIYOV-SXGWCWSVSA-N 0 0 352.419 1.197 50 10 FDCARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000013553017 518660794 /nfs/dbraw/zinc/66/07/94/518660794.db2.gz KTKVWVBVTHLIFG-UHFFFAOYSA-N 0 0 370.390 1.917 50 10 FDCARN Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNCC[NH+]2CCCCC2)C1=O ZINC000019995629 518841125 /nfs/dbraw/zinc/84/11/25/518841125.db2.gz MLMUPJLMERVSHP-SQFISAMPSA-N 0 0 356.426 1.537 50 10 FDCARN CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CN[C@H]2CCCC[C@H]2[NH3+])C1=O ZINC000020266932 518846798 /nfs/dbraw/zinc/84/67/98/518846798.db2.gz MHVFYFGGOMWTBX-WLDGIZNKSA-N 0 0 372.425 1.412 50 10 FDCARN COc1ccc(N2C(=O)C(=CN[C@@H]3CCCC[C@@H]3[NH3+])C(=O)[N-]C2=S)cc1 ZINC000020329244 518846858 /nfs/dbraw/zinc/84/68/58/518846858.db2.gz KTZZGDULFHNKAC-XEZFYOOLSA-N 0 0 374.466 1.186 50 10 FDCARN CN(Cc1ccc(N2CCCCC2)cc1)S(=O)(=O)N1CCOCC1 ZINC000032900055 519550053 /nfs/dbraw/zinc/55/00/53/519550053.db2.gz BNPHSSLHFTWZNF-UHFFFAOYSA-N 0 0 353.488 1.686 50 10 FDCARN COc1ccc(O)c([C@@H](C)NC(=O)c2cc(S(N)(=O)=O)c(C)o2)c1 ZINC000089536597 524509136 /nfs/dbraw/zinc/50/91/36/524509136.db2.gz ZTHYQJGMHGIFKG-MRVPVSSYSA-N 0 0 354.384 1.441 50 10 FDCARN O=c1cc(-c2cn(Cc3nnc4n3CCC4)nn2)c2cccc3c2n1CCC3 ZINC000091908510 524812318 /nfs/dbraw/zinc/81/23/18/524812318.db2.gz KIXKGAKULPAACG-UHFFFAOYSA-N 0 0 373.420 1.792 50 10 FDCARN C[C@@H](OC(=O)c1cccc(O)c1O)C(=O)N1CC(=O)Nc2ccccc21 ZINC000170600016 525639260 /nfs/dbraw/zinc/63/92/60/525639260.db2.gz QSPGRMFLODMFBN-SNVBAGLBSA-N 0 0 356.334 1.628 50 10 FDCARN CC[NH+](CC)CCCNC=C1C(=O)[N-]C(=O)N(c2cccc(OC)c2)C1=O ZINC000001897412 535507280 /nfs/dbraw/zinc/50/72/80/535507280.db2.gz YZTCZHRNBHSSNR-DTQAZKPQSA-N 0 0 374.441 1.483 50 10 FDCARN COc1ccc(N2CCN(C(=O)CCn3ccccc3=O)[C@@H](C)C2)cc1 ZINC000072408704 536681155 /nfs/dbraw/zinc/68/11/55/536681155.db2.gz DADLIPIESVYNEQ-INIZCTEOSA-N 0 0 355.438 1.984 50 10 FDCARN O=C(NCc1ccc(N2CCNC(=O)C2)cc1)C1=Cc2ccccc2OC1 ZINC000046718160 570850993 /nfs/dbraw/zinc/85/09/93/570850993.db2.gz ZSAYHVUOHRTEFI-UHFFFAOYSA-N 0 0 363.417 1.715 50 10 FDCARN O=C1/C(=C\c2cccc(O)c2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000026458785 204851787 /nfs/dbraw/zinc/85/17/87/204851787.db2.gz KMRCRYXJZNYOJH-QVIVLVACSA-N 0 0 355.462 1.781 50 10 FDCARN CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc2c(c1)OCO2 ZINC000013681737 206306265 /nfs/dbraw/zinc/30/62/65/206306265.db2.gz FJUJFCXULRLKLW-BFTHVDOESA-N 0 0 363.395 1.116 50 10 FDCARN COc1ccc(Br)cc1C=C1C(=O)NC(=S)N(C)C1=O ZINC000000658772 518216519 /nfs/dbraw/zinc/21/65/19/518216519.db2.gz HUXBQBTYOJEJNA-RMKNXTFCSA-N 0 0 355.213 1.714 50 10 FDCARN CN1C(=O)C(=Cc2cc3c(c(Br)c2)OCO3)C(=O)N(C)C1=O ZINC000014181207 518680376 /nfs/dbraw/zinc/68/03/76/518680376.db2.gz CVNXXKFWFTUZRK-UHFFFAOYSA-N 0 0 367.155 1.612 50 10 FDCARN N=C1/C(=C/c2ccco2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21 ZINC000101101512 525218781 /nfs/dbraw/zinc/21/87/81/525218781.db2.gz NPBOTVRQFCZBGT-CKIQPETLSA-N 0 0 373.394 1.148 50 10 FDCARN COc1ccc(N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)cc1 ZINC000003341875 536691213 /nfs/dbraw/zinc/69/12/13/536691213.db2.gz HLFGCMJVSIVZBL-UHFFFAOYSA-N 0 0 366.425 1.712 50 10 FDCARN CC(C)N1C(=O)/C(=C2\c3ccccc3N(CC(N)=O)C2=O)SC1=S ZINC000004276515 204129677 /nfs/dbraw/zinc/12/96/77/204129677.db2.gz PJENAIKFXCRWSW-SEYXRHQNSA-N 0 0 361.448 1.498 50 10 FDCARN CC[C@H](C)N1C(=O)C(=CNc2cccc(C(=O)OC)c2)C(=O)NC1=S ZINC000006243269 204242521 /nfs/dbraw/zinc/24/25/21/204242521.db2.gz XSYFVDLKXFOQGV-YWEFTTLKSA-N 0 0 361.423 1.811 50 10 FDCARN CN(C)c1ccc(CNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 ZINC000008165965 204320029 /nfs/dbraw/zinc/32/00/29/204320029.db2.gz NRUZTDPTPGSHSA-UHFFFAOYSA-N 0 0 350.422 1.858 50 10 FDCARN O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1CSC[C@@H]1O ZINC000009047286 204352403 /nfs/dbraw/zinc/35/24/03/204352403.db2.gz ACDQONHFTHWIOK-FDGKGQQXSA-N 0 0 370.477 1.073 50 10 FDCARN COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\N(C)C ZINC000029763973 204903669 /nfs/dbraw/zinc/90/36/69/204903669.db2.gz FZWZDVHEARGAAO-QINSGFPZSA-N 0 0 374.437 1.981 50 10 FDCARN O=C1/C(=C/c2ccccc2O)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000003151442 206157427 /nfs/dbraw/zinc/15/74/27/206157427.db2.gz QRWKMSJJWPZRGB-BZPKPHBRSA-N 0 0 355.462 1.781 50 10 FDCARN CN(C)c1ccc(CNC(=O)Cn2nc(-c3cccs3)oc2=O)cc1 ZINC000029980878 206498092 /nfs/dbraw/zinc/49/80/92/206498092.db2.gz NXNXWZVVLVCQOY-UHFFFAOYSA-N 0 0 358.423 1.947 50 10 FDCARN CCOCCCNC(=O)COc1ccc(N2CCN(C(C)=O)CC2)cc1 ZINC000006508475 132832523 /nfs/dbraw/zinc/83/25/23/132832523.db2.gz YYKUTKLEJFPZNA-UHFFFAOYSA-N 0 0 363.458 1.277 50 10 FDCARN CC[NH+](CC)CCNC=C1C(=O)[N-]C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000002591631 263145551 /nfs/dbraw/zinc/14/55/51/263145551.db2.gz KKZRGVDLBNGHOV-RVDMUPIBSA-N 0 0 362.405 1.219 50 10 FDCARN COC(=O)c1cccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c1 ZINC000001173839 518228658 /nfs/dbraw/zinc/22/86/58/518228658.db2.gz VDULKWBJAXTWAA-UHFFFAOYSA-N 0 0 356.359 1.648 50 10 FDCARN COc1ccc(-n2nnnc2CNS(=O)(=O)c2cccs2)cc1 ZINC000009571115 518510040 /nfs/dbraw/zinc/51/00/40/518510040.db2.gz DQNUVIWJGCOGSR-UHFFFAOYSA-N 0 0 351.413 1.211 50 10 FDCARN COc1ccc(-n2nnnc2CNC(=O)COc2ccc(C)cc2)cc1 ZINC000017042951 518773889 /nfs/dbraw/zinc/77/38/89/518773889.db2.gz DSSQGRUEYNYXGZ-UHFFFAOYSA-N 0 0 353.382 1.675 50 10 FDCARN O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1Br ZINC000017149784 518777789 /nfs/dbraw/zinc/77/77/89/518777789.db2.gz WPZQPCMMWUBULA-UHFFFAOYSA-N 0 0 371.172 1.184 50 10 FDCARN [NH3+][C@@H]1CCCC[C@@H]1NC=C1C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000020326217 518847734 /nfs/dbraw/zinc/84/77/34/518847734.db2.gz BHFKTBYCXWMNFL-GBYBRZQVSA-N 0 0 362.817 1.666 50 10 FDCARN CC(=O)Nc1ccc(C)n(CC(=O)NCc2ccc(N(C)C)cc2)c1=O ZINC000097938193 525195557 /nfs/dbraw/zinc/19/55/57/525195557.db2.gz BZQAFWOOBRHUPI-UHFFFAOYSA-N 0 0 356.426 1.498 50 10 FDCARN C[C@@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000100751475 525215932 /nfs/dbraw/zinc/21/59/32/525215932.db2.gz GQRAGGBISTVDQS-SECBINFHSA-N 0 0 363.326 1.231 50 10 FDCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccccn3)CC2)cc1 ZINC000005693323 536682855 /nfs/dbraw/zinc/68/28/55/536682855.db2.gz JGAPNAYRPGNBPI-UHFFFAOYSA-N 0 0 355.394 1.596 50 10 FDCARN CC(C)C(=O)N1CCCC[C@H]1C(=O)N[C@@H]1c2ccc(N(C)C)cc2NC1=O ZINC000408515004 570564721 /nfs/dbraw/zinc/56/47/21/570564721.db2.gz DUMZYIYIOUZBSM-DLBZAZTESA-N 0 0 372.469 1.899 50 10 FDCARN COc1ccc(-n2nnnc2CNC(=O)COc2ccc(F)cc2)cc1 ZINC000009570390 203965357 /nfs/dbraw/zinc/96/53/57/203965357.db2.gz LKNDQUSQDMJNLG-UHFFFAOYSA-N 0 0 357.345 1.505 50 10 FDCARN CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(C3CC3)C2=O)cc1 ZINC000002393093 204037813 /nfs/dbraw/zinc/03/78/13/204037813.db2.gz JSARKEJQBKWTHK-UKTHLTGXSA-N 0 0 359.407 1.565 50 10 FDCARN [NH3+][C@@H]1CCCC[C@@H]1NC=C1C(=O)[N-]C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000002436297 204038517 /nfs/dbraw/zinc/03/85/17/204038517.db2.gz XZYVLHGUHLQQIL-UXHADMKASA-N 0 0 360.389 1.148 50 10 FDCARN COc1cc(/C=C2\SC(N3CCOCC3)=NC2=O)cc(OC)c1O ZINC000001415660 204005906 /nfs/dbraw/zinc/00/59/06/204005906.db2.gz VQNLWNHBZOHLJK-LCYFTJDESA-N 0 0 350.396 1.712 50 10 FDCARN COC(=O)COc1ccccc1/C=C1/SC(N2CCOCC2)=NC1=O ZINC000002344951 204035582 /nfs/dbraw/zinc/03/55/82/204035582.db2.gz JGICQXSZHZRHQL-GXDHUFHOSA-N 0 0 362.407 1.541 50 10 FDCARN COc1ccc(OC)c([C@@H]2CC(=O)NC(NC(=O)c3cccnc3)=N2)c1 ZINC000006871121 204278326 /nfs/dbraw/zinc/27/83/26/204278326.db2.gz BBSVFOQFRBUTQG-AWEZNQCLSA-N 0 0 354.366 1.446 50 10 FDCARN NC(=O)C1CCN(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1 ZINC000009482636 204369917 /nfs/dbraw/zinc/36/99/17/204369917.db2.gz QWUYYVZCEZIMAT-UTEVDWOZSA-N 0 0 355.485 1.064 50 10 FDCARN O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@H]1CSC[C@H]1O ZINC000036584327 204380715 /nfs/dbraw/zinc/38/07/15/204380715.db2.gz ACDQONHFTHWIOK-YEXMUNATSA-N 0 0 370.477 1.073 50 10 FDCARN Cc1cc(C(=O)N[C@@H]2CCCNC2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000050634977 205178859 /nfs/dbraw/zinc/17/88/59/205178859.db2.gz LRXBSOUKUZARRI-MRXNPFEDSA-N 0 0 369.421 1.874 50 10 FDCARN O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(C(=O)C2CC2)CC1 ZINC000054285252 205199028 /nfs/dbraw/zinc/19/90/28/205199028.db2.gz ADPWOZOHAOJGIS-UHFFFAOYSA-N 0 0 371.481 1.788 50 10 FDCARN CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000005350335 206194109 /nfs/dbraw/zinc/19/41/09/206194109.db2.gz KNJYWUUBUQGDAH-LJQANCHMSA-N 0 0 366.465 1.719 50 10 FDCARN COc1ccc(C(=O)NCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)cn1 ZINC000055917013 136127417 /nfs/dbraw/zinc/12/74/17/136127417.db2.gz HKEAUZOZMZEICM-MRXNPFEDSA-N 0 0 368.437 1.722 50 10 FDCARN O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000001230920 518229477 /nfs/dbraw/zinc/22/94/77/518229477.db2.gz IXDLNZFUDDXWRA-CEXMDJMXSA-N 0 0 355.462 1.781 50 10 FDCARN COc1ccc(N(CCC(N)=O)CC(=O)N2CCc3ccccc3C2)cc1 ZINC000012517186 518618613 /nfs/dbraw/zinc/61/86/13/518618613.db2.gz JYXNYDWZKRPWNH-UHFFFAOYSA-N 0 0 367.449 1.962 50 10 FDCARN CCOC(=O)c1cc(CC)sc1NC=C1C(=O)NC(=S)NC1=O ZINC000013136569 518651025 /nfs/dbraw/zinc/65/10/25/518651025.db2.gz MRAINDNXXUSXSU-UHFFFAOYSA-N 0 0 353.425 1.314 50 10 FDCARN COC(=O)c1cc2ccccc2c(CN(C)[C@H]2CCS(=O)(=O)C2)c1O ZINC000014169427 518681374 /nfs/dbraw/zinc/68/13/74/518681374.db2.gz XYDHMYLFXPBMAK-ZDUSSCGKSA-N 0 0 363.435 1.951 50 10 FDCARN C[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000014987389 518705001 /nfs/dbraw/zinc/70/50/01/518705001.db2.gz VULKDOXPKPVHAO-AXHMDWHKSA-N 0 0 366.373 1.686 50 10 FDCARN Cc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000020624272 518855795 /nfs/dbraw/zinc/85/57/95/518855795.db2.gz SUUXNWCDNNKPPJ-VIFPVBQESA-N 0 0 357.815 1.737 50 10 FDCARN COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccco4)n3)CC2)cc1 ZINC000040060537 519639429 /nfs/dbraw/zinc/63/94/29/519639429.db2.gz VGGCIUNEAQLXNP-UHFFFAOYSA-N 0 0 368.397 1.291 50 10 FDCARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000000631569 527045069 /nfs/dbraw/zinc/04/50/69/527045069.db2.gz PDKJSKXHMULMOM-SSZFMOIBSA-N 0 0 359.451 1.826 50 10 FDCARN CC[NH+](CC)CCCNC=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000002422119 535507930 /nfs/dbraw/zinc/50/79/30/535507930.db2.gz HGVFHSZYJOAYBF-OUKQBFOZSA-N 0 0 362.405 1.614 50 10 FDCARN COc1ccc(N2CCN(C(=O)NCC(=O)Nc3ccncc3)CC2)cc1 ZINC000072403293 536684775 /nfs/dbraw/zinc/68/47/75/536684775.db2.gz JMSPJLKJPPDJFF-UHFFFAOYSA-N 0 0 369.425 1.561 50 10 FDCARN COc1ccc(N2CCN(S(=O)(=O)c3cccc4nonc43)CC2)cc1 ZINC000000786063 536699805 /nfs/dbraw/zinc/69/98/05/536699805.db2.gz IAPFPORFYRCHNH-UHFFFAOYSA-N 0 0 374.422 1.742 50 10 FDCARN Cc1cc(C(=O)N2CCOc3ccc(N4CCOCC4)cc3C2)nn1C ZINC000581789132 927588182 /nfs/dbraw/zinc/58/81/82/927588182.db2.gz NYLUDXNXWKPVSS-UHFFFAOYSA-N 0 0 356.426 1.600 50 10 FDCARN CCN1C(=O)C(=C2S[C@H]3CS(=O)(=O)C[C@@H]3S2)SC1=S ZINC000003174134 204080804 /nfs/dbraw/zinc/08/08/04/204080804.db2.gz BQOYTZQXOZJJSM-WDSKDSINSA-N 0 0 353.537 1.681 50 10 FDCARN Cc1onc2c1c(C)nn(CC(=O)NCc1ccc(N(C)C)cc1)c2=O ZINC000064842315 205306861 /nfs/dbraw/zinc/30/68/61/205306861.db2.gz RRRRFQBQPJQTLN-UHFFFAOYSA-N 0 0 355.398 1.384 50 10 FDCARN C[C@@H](NC(=O)CN1CCCc2cc(OC(F)(F)F)ccc21)C(=O)N(C)C ZINC000052642222 132302709 /nfs/dbraw/zinc/30/27/09/132302709.db2.gz LWTARUAXZPGKAK-LLVKDONJSA-N 0 0 373.375 1.931 50 10 FDCARN CC[NH+](CC)CCNC=C1C(=O)[N-]C(=S)N(c2cccc(C)c2)C1=O ZINC000002198922 132382674 /nfs/dbraw/zinc/38/26/74/132382674.db2.gz 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