smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCNC(=O)Cn1cc(NC(=O)[C@@H]2CCCCN2)cn1 ZINC000160714020 376847594 /nfs/dbraw/zinc/84/75/94/376847594.db2.gz KTBWJNLIJLELLN-LBPRGKRZSA-N 0 3 309.370 -0.274 20 70 DBIDHN COCCNC(=O)Cn1cc(NC(=O)[C@H](N)CC(C)C)cn1 ZINC000160713055 544646045 /nfs/dbraw/zinc/64/60/45/544646045.db2.gz WFDVBFRHKSBDSI-GFCCVEGCSA-N 0 3 311.386 -0.042 20 70 DBIDHN CCN1CCCN(C(=O)NCCNS(=O)(=O)CC)CC1 ZINC000159645313 375146904 /nfs/dbraw/zinc/14/69/04/375146904.db2.gz OQHMPFLHTLSWNA-UHFFFAOYSA-N 0 3 306.432 -0.337 20 70 DBIDHN O=C([C@H]1C[C@H](O)CN1)N1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000161007998 375429011 /nfs/dbraw/zinc/42/90/11/375429011.db2.gz MFKOZQVEBYLNIO-UONOGXRCSA-N 0 3 321.352 -0.281 20 70 DBIDHN C[C@H]1CN(C(=O)Cn2cc(NC(=O)C3(N)CC3)cn2)C[C@H](C)O1 ZINC000160708238 378295662 /nfs/dbraw/zinc/29/56/62/378295662.db2.gz NIAFZKHPQHJHDV-QWRGUYRKSA-N 0 3 321.381 -0.051 20 70 DBIDHN CCn1cc(S(=O)(=O)NCC2CCN(CCO)CC2)cn1 ZINC000161412259 392589982 /nfs/dbraw/zinc/58/99/82/392589982.db2.gz HQNKDDPNPJFCSU-UHFFFAOYSA-N 0 3 316.427 -0.114 20 70 DBIDHN CCCN1CCCN(C(=O)c2cn(CC(=O)N(C)C)nn2)CC1 ZINC000160365920 519851293 /nfs/dbraw/zinc/85/12/93/519851293.db2.gz ZCEZZRVNFRWPPV-UHFFFAOYSA-N 0 3 322.413 -0.076 20 70 DBIDHN COCCNC(=O)Cn1cc(NC(=O)[C@@H](N)CC(C)C)cn1 ZINC000160712917 523900805 /nfs/dbraw/zinc/90/08/05/523900805.db2.gz WFDVBFRHKSBDSI-LBPRGKRZSA-N 0 3 311.386 -0.042 20 70 DBIDHN Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]C[C@](C)(O)C[NH+](C)C ZINC000161454978 527668965 /nfs/dbraw/zinc/66/89/65/527668965.db2.gz RVSIOKAKIVWUMJ-NSHDSACASA-N 0 3 324.834 -0.027 20 70 DBIDHN CN(CCNS(=O)(=O)c1cnn(C)c1)C[C@H]1CCC[C@@H]1O ZINC000159637517 375147321 /nfs/dbraw/zinc/14/73/21/375147321.db2.gz BUURGWMNUCGKOH-YPMHNXCESA-N 0 3 316.427 -0.209 20 70 DBIDHN CNCC(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000160710168 378295699 /nfs/dbraw/zinc/29/56/99/378295699.db2.gz SRNFNJHKJNFVQC-PHIMTYICSA-N 0 3 309.370 -0.323 20 70 DBIDHN CCN1CCC[C@@H]1CN1C[C@H](C(=O)NC2(CO)CC2)CC1=O ZINC000160430065 375379880 /nfs/dbraw/zinc/37/98/80/375379880.db2.gz LKCWUCGABTTYSQ-CHWSQXEVSA-N 0 3 309.410 -0.040 20 70 DBIDHN C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H](N)C1 ZINC000160244273 525287080 /nfs/dbraw/zinc/28/70/80/525287080.db2.gz QASRUNHRUIAFLV-VHSXEESVSA-N 0 3 322.390 -0.327 20 70 DBIDHN CSCC[C@H](N)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000161024750 525579131 /nfs/dbraw/zinc/57/91/31/525579131.db2.gz UITFZMQEFWQPGH-NSHDSACASA-N 0 3 311.411 -0.324 20 70 DBIDHN NCC(=O)N1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000159795395 527156544 /nfs/dbraw/zinc/15/65/44/527156544.db2.gz ABOSFCSGXWOIFS-AWEZNQCLSA-N 0 3 302.378 -0.105 20 70 DBIDHN CC[C@@H](C(=O)Nc1cnn(CC(=O)NCCN(C)C)c1)N(C)C ZINC000159535025 375227703 /nfs/dbraw/zinc/22/77/03/375227703.db2.gz IUJDGSXCEPXGPJ-ZDUSSCGKSA-N 0 3 324.429 -0.160 20 70 DBIDHN O=C([C@H]1C[C@@H](O)CN1)N1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000161008228 375430693 /nfs/dbraw/zinc/43/06/93/375430693.db2.gz MFKOZQVEBYLNIO-ZIAGYGMSSA-N 0 3 321.352 -0.281 20 70 DBIDHN COC(=O)CCN(C)S(=O)(=O)NC[C@@H](C)N1CCCC1 ZINC000160873735 377154701 /nfs/dbraw/zinc/15/47/01/377154701.db2.gz KDRHVMQYKOFABZ-LLVKDONJSA-N 0 3 307.416 -0.200 20 70 DBIDHN CC1(C)[C@@H]2OCCC[C@H]2[C@]1(N)C(=O)NCCNS(C)(=O)=O ZINC000160160246 380674320 /nfs/dbraw/zinc/67/43/20/380674320.db2.gz WWTAHTMXTVLUIW-BREBYQMCSA-N 0 3 319.427 -0.816 20 70 DBIDHN COCCCN(C)CCNC(=O)CNC(=O)c1cccnc1 ZINC000160008834 523218437 /nfs/dbraw/zinc/21/84/37/523218437.db2.gz XVRYLCBGCXTNPF-UHFFFAOYSA-N 0 3 308.382 -0.104 20 70 DBIDHN Cc1ccc(N2CC[C@@H](NC(=O)[C@H]3C[C@H](O)CN3)C2=O)cc1 ZINC000160925825 524971592 /nfs/dbraw/zinc/97/15/92/524971592.db2.gz DRNXVKDQZGERRM-BFHYXJOUSA-N 0 3 303.362 -0.061 20 70 DBIDHN NCC(=O)N1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000159795519 527157029 /nfs/dbraw/zinc/15/70/29/527157029.db2.gz ABOSFCSGXWOIFS-CQSZACIVSA-N 0 3 302.378 -0.105 20 70 DBIDHN CC(=O)N1CCN(C(=O)CCNC(=O)[C@H]2CCCCN2)CC1 ZINC000159444212 375145163 /nfs/dbraw/zinc/14/51/63/375145163.db2.gz IASYJDXOIPCVEE-CYBMUJFWSA-N 0 3 310.398 -0.675 20 70 DBIDHN CCN1CCC[C@H]1CN1C[C@H](C(=O)NC2(CO)CC2)CC1=O ZINC000160430161 375380655 /nfs/dbraw/zinc/38/06/55/375380655.db2.gz LKCWUCGABTTYSQ-OLZOCXBDSA-N 0 3 309.410 -0.040 20 70 DBIDHN COC(=O)CCNC(=O)CN1CCN(c2ccncc2)CC1 ZINC000161368703 382212956 /nfs/dbraw/zinc/21/29/56/382212956.db2.gz HZYDUHIBNFHNHS-UHFFFAOYSA-N 0 3 306.366 -0.117 20 70 DBIDHN CCN(C(=O)CN(C)[C@@H](CN)C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000159990104 393726239 /nfs/dbraw/zinc/72/62/39/393726239.db2.gz KNXNPNVDKNJGTC-STQMWFEESA-N 0 3 317.455 -0.309 20 70 DBIDHN COCCN(C(=O)COC1(C)CNC1)[C@H]1CCS(=O)(=O)C1 ZINC000161116022 544648181 /nfs/dbraw/zinc/64/81/81/544648181.db2.gz BHBAEMCFKGRWNK-NSHDSACASA-N 0 3 320.411 -0.973 20 70 DBIDHN Cc1ccc(N2CC[C@H](NC(=O)[C@H]3C[C@H](O)CN3)C2=O)cc1 ZINC000160925711 524975186 /nfs/dbraw/zinc/97/51/86/524975186.db2.gz DRNXVKDQZGERRM-MELADBBJSA-N 0 3 303.362 -0.061 20 70 DBIDHN CN(C)CCN1C[C@@H](C(=O)N2C[C@H]3CCC[C@@H](C2)N3)CC1=O ZINC000159917093 375179882 /nfs/dbraw/zinc/17/98/82/375179882.db2.gz BXIKZLVWROHELT-MELADBBJSA-N 0 3 308.426 -0.251 20 70 DBIDHN CCn1cc(S(=O)(=O)[N-]C[C@](C)(O)C[NH+](C)C)nc1C ZINC000218090821 377376264 /nfs/dbraw/zinc/37/62/64/377376264.db2.gz LGRCREBJWXAVBD-LBPRGKRZSA-N 0 3 304.416 -0.198 20 70 DBIDHN C[NH2+][C@H]1CCN(C(=O)CCn2[n-]c(=O)c3ccccc3c2=O)C1 ZINC000160615615 522501507 /nfs/dbraw/zinc/50/15/07/522501507.db2.gz QHLLKQZQDQCOMS-NSHDSACASA-N 0 3 316.361 -0.100 20 70 DBIDHN C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H](N)C1 ZINC000160244420 525394651 /nfs/dbraw/zinc/39/46/51/525394651.db2.gz QASRUNHRUIAFLV-NXEZZACHSA-N 0 3 322.390 -0.327 20 70 DBIDHN COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](N)C(C)C ZINC000217561748 375196671 /nfs/dbraw/zinc/19/66/71/375196671.db2.gz XMNVXXZMXBRARI-CMPLNLGQSA-N 0 3 301.387 -0.210 20 70 DBIDHN O=C([C@@H]1C[C@H](O)CN1)N1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000161007880 375428172 /nfs/dbraw/zinc/42/81/72/375428172.db2.gz MFKOZQVEBYLNIO-KBPBESRZSA-N 0 3 321.352 -0.281 20 70 DBIDHN CCN1CCC[C@H]1CNC(=O)N1CC[C@H](S(=O)(=O)NC)C1 ZINC000160326825 375561301 /nfs/dbraw/zinc/56/13/01/375561301.db2.gz CVAXDFKOERURNT-RYUDHWBXSA-N 0 3 318.443 -0.196 20 70 DBIDHN COC(=O)CCN(C)S(=O)(=O)NC[C@H](C)N1CCCC1 ZINC000160873608 377153848 /nfs/dbraw/zinc/15/38/48/377153848.db2.gz KDRHVMQYKOFABZ-NSHDSACASA-N 0 3 307.416 -0.200 20 70 DBIDHN COCCN(C(=O)COC1(C)CNC1)[C@@H]1CCS(=O)(=O)C1 ZINC000161115902 544648625 /nfs/dbraw/zinc/64/86/25/544648625.db2.gz BHBAEMCFKGRWNK-LLVKDONJSA-N 0 3 320.411 -0.973 20 70 DBIDHN O=C(CN1CCN(c2ccncc2)CC1)N1CCNC(=O)C1 ZINC000161362344 544841984 /nfs/dbraw/zinc/84/19/84/544841984.db2.gz NHWFEDKJHOIFHU-UHFFFAOYSA-N 0 3 303.366 -0.838 20 70 DBIDHN CCN1CCCN(C(=O)NCCC(=O)N2CCOCC2)CC1 ZINC000159580836 375147707 /nfs/dbraw/zinc/14/77/07/375147707.db2.gz CZRVYGMOXRZXMA-UHFFFAOYSA-N 0 3 312.414 -0.028 20 70 DBIDHN CN(C)CCN1C[C@H](C(=O)N2C[C@H]3CCC[C@@H](C2)N3)CC1=O ZINC000159916946 375178664 /nfs/dbraw/zinc/17/86/64/375178664.db2.gz BXIKZLVWROHELT-MCIONIFRSA-N 0 3 308.426 -0.251 20 70 DBIDHN Cn1cc(S(=O)(=O)[N-]C[C@](C)(O)C[NH+](C)C)nc1Cl ZINC000161498758 521855542 /nfs/dbraw/zinc/85/55/42/521855542.db2.gz AMDDSQLGSPNXDH-JTQLQIEISA-N 0 3 310.807 -0.336 20 70 DBIDHN Cc1cc(O)cc(=O)n1CC(=O)NC[C@@H](O)CN1CCCCC1 ZINC000160653057 525331524 /nfs/dbraw/zinc/33/15/24/525331524.db2.gz YZPXSQLDFSZOJC-CQSZACIVSA-N 0 3 323.393 -0.175 20 70 DBIDHN CCN(C(=O)CN(C)[C@@H](CN)C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000159989963 284148142 /nfs/dbraw/zinc/14/81/42/284148142.db2.gz KNXNPNVDKNJGTC-OLZOCXBDSA-N 0 3 317.455 -0.309 20 70 DBIDHN CS(=O)(=O)N[C@@H]1CCN(C(=O)C2(N)Cc3ccccc3C2)C1 ZINC000159394638 375145460 /nfs/dbraw/zinc/14/54/60/375145460.db2.gz AXJDUBTXCSOGBS-CYBMUJFWSA-N 0 3 323.418 -0.367 20 70 DBIDHN C[C@@H]1CN(C(=O)Cn2cc(NC(=O)C3(N)CC3)cn2)C[C@@H](C)O1 ZINC000160708348 378296478 /nfs/dbraw/zinc/29/64/78/378296478.db2.gz NIAFZKHPQHJHDV-GHMZBOCLSA-N 0 3 321.381 -0.051 20 70 DBIDHN CC1(C)[C@@H]2OCCC[C@@H]2[C@]1(N)C(=O)NCCNS(C)(=O)=O ZINC000160159994 281459075 /nfs/dbraw/zinc/45/90/75/281459075.db2.gz WWTAHTMXTVLUIW-CWSCBRNRSA-N 0 3 319.427 -0.816 20 70 DBIDHN Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]C[C@@](C)(O)C[NH+](C)C ZINC000161455124 527668973 /nfs/dbraw/zinc/66/89/73/527668973.db2.gz RVSIOKAKIVWUMJ-LLVKDONJSA-N 0 3 324.834 -0.027 20 70 DBIDHN CN(CCNS(=O)(=O)c1cnn(C)c1)C[C@@H]1CCC[C@@H]1O ZINC000159637375 375146643 /nfs/dbraw/zinc/14/66/43/375146643.db2.gz BUURGWMNUCGKOH-AAEUAGOBSA-N 0 3 316.427 -0.209 20 70 DBIDHN CSCC[C@@H](N)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000161024618 525542402 /nfs/dbraw/zinc/54/24/02/525542402.db2.gz UITFZMQEFWQPGH-LLVKDONJSA-N 0 3 311.411 -0.324 20 70 DBIDHN CNCC(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000160710298 378296189 /nfs/dbraw/zinc/29/61/89/378296189.db2.gz SRNFNJHKJNFVQC-QWRGUYRKSA-N 0 3 309.370 -0.323 20 70 DBIDHN CNCC(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000160710395 378296423 /nfs/dbraw/zinc/29/64/23/378296423.db2.gz SRNFNJHKJNFVQC-GHMZBOCLSA-N 0 3 309.370 -0.323 20 70 DBIDHN CCn1cc(S(=O)(=O)[N-]C[C@@](C)(O)C[NH+](C)C)nc1C ZINC000218090743 381060151 /nfs/dbraw/zinc/06/01/51/381060151.db2.gz LGRCREBJWXAVBD-GFCCVEGCSA-N 0 3 304.416 -0.198 20 70 DBIDHN CS(=O)(=O)N[C@H]1CCN(C(=O)C2(N)Cc3ccccc3C2)C1 ZINC000159394771 286622884 /nfs/dbraw/zinc/62/28/84/286622884.db2.gz AXJDUBTXCSOGBS-ZDUSSCGKSA-N 0 3 323.418 -0.367 20 70 DBIDHN Cn1cc(N2CCN(C(=O)CNC[C@@H]3CCCO3)CC2=O)cn1 ZINC000159386709 294249095 /nfs/dbraw/zinc/24/90/95/294249095.db2.gz OYPBCJRMHHRQAD-ZDUSSCGKSA-N 0 3 321.381 -0.636 20 70 DBIDHN COC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](N)C(C)C ZINC000217561813 375196686 /nfs/dbraw/zinc/19/66/86/375196686.db2.gz XMNVXXZMXBRARI-ZYHUDNBSSA-N 0 3 301.387 -0.210 20 70 DBIDHN Cc1nc(C(=O)NCC2CCN(CCO)CC2)c(=O)[nH]c1C ZINC000160006911 375354540 /nfs/dbraw/zinc/35/45/40/375354540.db2.gz XHLONEFQNFQSSV-UHFFFAOYSA-N 0 3 308.382 -0.179 20 70 DBIDHN CCN1CCC[C@@H]1CNC(=O)N1CC[C@H](S(=O)(=O)NC)C1 ZINC000160326708 375560914 /nfs/dbraw/zinc/56/09/14/375560914.db2.gz CVAXDFKOERURNT-NEPJUHHUSA-N 0 3 318.443 -0.196 20 70 DBIDHN Cc1nc(S(=O)(=O)NCC2CCN(CCO)CC2)cn1C ZINC000161409392 392590583 /nfs/dbraw/zinc/59/05/83/392590583.db2.gz PCSADIUKYQSWLH-UHFFFAOYSA-N 0 3 316.427 -0.289 20 70 DBIDHN CC(=O)N1CCN(C(=O)CCNC(=O)C2(N)CCCCC2)CC1 ZINC000159446193 375145365 /nfs/dbraw/zinc/14/53/65/375145365.db2.gz DFFARQQCBPPICL-UHFFFAOYSA-N 0 3 324.425 -0.155 20 70 DBIDHN C[C@@H]1CN(C(=O)Cn2cc(NC(=O)C3(N)CC3)cn2)C[C@H](C)O1 ZINC000160708100 378295472 /nfs/dbraw/zinc/29/54/72/378295472.db2.gz NIAFZKHPQHJHDV-PHIMTYICSA-N 0 3 321.381 -0.051 20 70 DBIDHN Cn1cc(S(=O)(=O)[N-]C[C@@](C)(O)C[NH+](C)C)nc1Cl ZINC000161498649 521886461 /nfs/dbraw/zinc/88/64/61/521886461.db2.gz AMDDSQLGSPNXDH-SNVBAGLBSA-N 0 3 310.807 -0.336 20 70 DBIDHN Cc1cc(O)cc(=O)n1CC(=O)NC[C@H](O)CN1CCCCC1 ZINC000160652940 525330320 /nfs/dbraw/zinc/33/03/20/525330320.db2.gz YZPXSQLDFSZOJC-AWEZNQCLSA-N 0 3 323.393 -0.175 20 70 DBIDHN CC[C@H](C(=O)Nc1cnn(CC(=O)NCCN(C)C)c1)N(C)C ZINC000159535149 375227467 /nfs/dbraw/zinc/22/74/67/375227467.db2.gz IUJDGSXCEPXGPJ-CYBMUJFWSA-N 0 3 324.429 -0.160 20 70 DBIDHN O=C([C@@H]1C[C@@H](O)CN1)N1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000161008110 375430593 /nfs/dbraw/zinc/43/05/93/375430593.db2.gz MFKOZQVEBYLNIO-KGLIPLIRSA-N 0 3 321.352 -0.281 20 70 DBIDHN CN(CC(=O)N1CCOCC1)C(=O)N[C@@H]1CCN(CC2CC2)C1 ZINC000160647703 379656821 /nfs/dbraw/zinc/65/68/21/379656821.db2.gz XELSMDKMFXDSJD-CQSZACIVSA-N 0 3 324.425 -0.029 20 70 DBIDHN CN(CC(=O)N1CCOCC1)C(=O)N[C@H]1CCN(CC2CC2)C1 ZINC000160647794 379657430 /nfs/dbraw/zinc/65/74/30/379657430.db2.gz XELSMDKMFXDSJD-AWEZNQCLSA-N 0 3 324.425 -0.029 20 70 DBIDHN Cn1cc(N2CCN(C(=O)CNC[C@H]3CCCO3)CC2=O)cn1 ZINC000159386831 380669279 /nfs/dbraw/zinc/66/92/79/380669279.db2.gz OYPBCJRMHHRQAD-CYBMUJFWSA-N 0 3 321.381 -0.636 20 70 DBIDHN Cn1cc(S(=O)(=O)NCC2CCN(CCO)CC2)cn1 ZINC000161386431 392590168 /nfs/dbraw/zinc/59/01/68/392590168.db2.gz UIYVKFRZSFLBCF-UHFFFAOYSA-N 0 3 302.400 -0.597 20 70 DBIDHN C[NH2+][C@@H]1CCN(C(=O)CCn2[n-]c(=O)c3ccccc3c2=O)C1 ZINC000160615516 522390700 /nfs/dbraw/zinc/39/07/00/522390700.db2.gz QHLLKQZQDQCOMS-LLVKDONJSA-N 0 3 316.361 -0.100 20 70 DBIDHN