smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CC[N@H+](C)C[C@@H]1CNC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000408181067 138209732 /nfs/dbraw/zinc/20/97/32/138209732.db2.gz AGBLEBBGIDSQJB-KBPBESRZSA-N 2 0 313.446 -0.796 10 0 DBAERP NC(=O)[C@@H]1CCCN(C(=O)C[N@@H+]2C[C@@H]3CCC[C@H]([NH3+])[C@@H]3C2)C1 ZINC000262377999 283318574 /nfs/dbraw/zinc/31/85/74/283318574.db2.gz YIGDDEMEGSEFRS-DGAVXFQQSA-N 2 0 308.426 -0.231 10 0 DBAERP O=C(C[NH+]1CCCC1)N1CCN(C(=O)[C@H]2C[C@H](F)C[NH2+]2)CC1 ZINC000188756562 379776022 /nfs/dbraw/zinc/77/60/22/379776022.db2.gz JQSQSCQQKUVPOR-QWHCGFSZSA-N 2 0 312.389 -0.547 10 0 DBAERP COCC[N@H+](C)CCCNC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000117034241 379882249 /nfs/dbraw/zinc/88/22/49/379882249.db2.gz JWCBBFXZZSEDGF-AWEZNQCLSA-N 2 0 316.446 -0.073 10 0 DBAERP COCCN1CCN(C(=O)NC[C@H]2CN(C)CCO2)C[C@H]1C ZINC000247215166 380102177 /nfs/dbraw/zinc/10/21/77/380102177.db2.gz UYAVYQLBNXJUFQ-KGLIPLIRSA-N 2 0 314.430 -0.321 10 0 DBAERP O[C@@H](CN1CC[NH+]2CCC[C@@H]2C1)CN1CC[N@@H+]2CCC[C@H]2C1 ZINC000248719665 380111146 /nfs/dbraw/zinc/11/11/46/380111146.db2.gz DNRFTAVOYBLZQS-FVQHAEBGSA-N 2 0 308.470 -0.093 10 0 DBAERP C[C@@H]1C(=O)NCCCN1C/C=C/CN1CCCNC(=O)[C@H]1C ZINC000249103579 380112957 /nfs/dbraw/zinc/11/29/57/380112957.db2.gz WRBIDYJUZGWQDL-LSMGEYOZSA-N 2 0 308.426 -0.037 10 0 DBAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CCC(=O)NC(N)=O)CC1 ZINC000105903250 392640488 /nfs/dbraw/zinc/64/04/88/392640488.db2.gz OHOPYHWIJUIIIE-NSHDSACASA-N 2 0 300.403 -0.404 10 0 DBAERP C[NH+]1CCN(c2cc(C(=O)NC[C@@H]3C[NH2+]C[C@@H]3O)ccn2)CC1 ZINC000262371397 544658219 /nfs/dbraw/zinc/65/82/19/544658219.db2.gz WETYGFKPKGUHER-KBPBESRZSA-N 2 0 319.409 -0.857 10 0 DBAERP CC[C@@H](O)CN1CCN(C(=O)NCC[N@H+](C)CCOC)CC1 ZINC000185048047 545036627 /nfs/dbraw/zinc/03/66/27/545036627.db2.gz YHIKUSRKCPDKQA-CQSZACIVSA-N 2 0 316.446 -0.337 10 0 DBAERP C[N@H+](CCCN1CC[NH+](C)CC1)C[C@H](O)CN1CCCC1=O ZINC000119130292 374251091 /nfs/dbraw/zinc/25/10/91/374251091.db2.gz GSDODBSEBDULKK-HNNXBMFYSA-N 2 0 312.458 -0.461 10 0 DBAERP CC[C@@H]1CN(C(=O)[C@@H]2C[NH+]3CCN2CCC3)CC[N@@H+]1C[C@@H](C)O ZINC000368251548 379685729 /nfs/dbraw/zinc/68/57/29/379685729.db2.gz GEUAXVNVLKDSHH-OAGGEKHMSA-N 2 0 324.469 -0.320 10 0 DBAERP CC[C@@H]1CN(C(=O)[C@H]2C[NH+]3CCN2CCC3)CC[N@@H+]1C[C@@H](C)O ZINC000368251546 379686137 /nfs/dbraw/zinc/68/61/37/379686137.db2.gz GEUAXVNVLKDSHH-BZUAXINKSA-N 2 0 324.469 -0.320 10 0 DBAERP COCCN1CCN(C(=O)NC[C@H]2CN(C)CCO2)C[C@@H]1C ZINC000247215156 380103658 /nfs/dbraw/zinc/10/36/58/380103658.db2.gz UYAVYQLBNXJUFQ-KBPBESRZSA-N 2 0 314.430 -0.321 10 0 DBAERP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)C[NH2+]C3CC3)CC2)C1 ZINC000154681515 381690665 /nfs/dbraw/zinc/69/06/65/381690665.db2.gz PAVXBEXKMAXIRL-INIZCTEOSA-N 2 0 324.469 -0.008 10 0 DBAERP C[NH+](C)CCOc1cccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000164625660 392591807 /nfs/dbraw/zinc/59/18/07/392591807.db2.gz QSRKCEYMVCXTFM-HIFRSBDPSA-N 2 0 307.394 -0.034 10 0 DBAERP C[NH+](C)CCOc1ccccc1C(=O)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262301983 544657243 /nfs/dbraw/zinc/65/72/43/544657243.db2.gz PQUMWOORFNMWDO-JSGCOSHPSA-N 2 0 307.394 -0.063 10 0 DBAERP Cn1ccnc1CN(CCO)C(=O)[C@@H]1CC2(C[NH2+]1)CC[NH2+]CC2 ZINC000072121733 282740885 /nfs/dbraw/zinc/74/08/85/282740885.db2.gz SMYKSRGRQBTMHR-ZDUSSCGKSA-N 2 0 321.425 -0.527 10 0 DBAERP Nc1nc(N)c(C(=O)NC(=[NH2+])N[C@H]2CCC[NH2+]C2)nc1Cl ZINC000216828075 374393220 /nfs/dbraw/zinc/39/32/20/374393220.db2.gz HJJNECZEQMEYSX-YFKPBYRVSA-N 2 0 312.765 -0.909 10 0 DBAERP C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)C[C@@H]1C[NH2+]CCO1 ZINC000312526822 374430343 /nfs/dbraw/zinc/43/03/43/374430343.db2.gz FIVAYDINVBQDTO-AGIUHOORSA-N 2 0 303.428 -0.527 10 0 DBAERP COc1cccc(CNCC(N)=O)c1OCCN1CCOCC1 ZINC000055255531 374597663 /nfs/dbraw/zinc/59/76/63/374597663.db2.gz OEHXHQBGDNZOCG-UHFFFAOYSA-N 2 0 323.393 -0.019 10 0 DBAERP C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000182535939 378327672 /nfs/dbraw/zinc/32/76/72/378327672.db2.gz BNOAYGBIOXAWKM-AWEZNQCLSA-N 2 0 308.426 -0.249 10 0 DBAERP CN1CCN(C(=O)C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)CC1 ZINC000121082919 379635607 /nfs/dbraw/zinc/63/56/07/379635607.db2.gz PILJXTSCUQMDSX-CQSZACIVSA-N 2 0 306.414 -0.236 10 0 DBAERP CC[C@@H]1CN(C(=O)[C@@H]2C[NH+]3CCN2CCC3)CC[N@@H+]1C[C@H](C)O ZINC000368251550 379685278 /nfs/dbraw/zinc/68/52/78/379685278.db2.gz GEUAXVNVLKDSHH-XHSDSOJGSA-N 2 0 324.469 -0.320 10 0 DBAERP CC(C)[N@@H+]1CCO[C@H](CN2CCN(CC(=O)NC3CC3)CC2)C1 ZINC000105845612 379874032 /nfs/dbraw/zinc/87/40/32/379874032.db2.gz VZYSYZOJUFWHJO-MRXNPFEDSA-N 2 0 324.469 -0.008 10 0 DBAERP COCCN1CC[N@H+](C[C@@H](O)CN2CCOCC2)C[C@H]1C ZINC000247186497 380101421 /nfs/dbraw/zinc/10/14/21/380101421.db2.gz NYQOQDQULITFIT-CABCVRRESA-N 2 0 301.431 -0.668 10 0 DBAERP OC(CN1CC[NH+]2CCC[C@H]2C1)CN1CC[N@@H+]2CCC[C@H]2C1 ZINC000248719667 380110919 /nfs/dbraw/zinc/11/09/19/380110919.db2.gz DNRFTAVOYBLZQS-HOTGVXAUSA-N 2 0 308.470 -0.093 10 0 DBAERP O=C(CC1([NH+]2CCOCC2)CCCC1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262379678 380190328 /nfs/dbraw/zinc/19/03/28/380190328.db2.gz WWSGCIGDXXLGAN-UONOGXRCSA-N 2 0 311.426 -0.282 10 0 DBAERP CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)C[NH2+]C3CC3)CC2)C1 ZINC000154681421 381690123 /nfs/dbraw/zinc/69/01/23/381690123.db2.gz PAVXBEXKMAXIRL-MRXNPFEDSA-N 2 0 324.469 -0.008 10 0 DBAERP CC[N@@H+]1CCC[C@@H](NC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)C1 ZINC000174645019 391930204 /nfs/dbraw/zinc/93/02/04/391930204.db2.gz LGMJMQSVHBHQSP-ZIAGYGMSSA-N 2 0 310.442 -0.003 10 0 DBAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CCCC(=O)NC(N)=O)CC1 ZINC000171589272 393477184 /nfs/dbraw/zinc/47/71/84/393477184.db2.gz QAMPEXFMBUJRJD-GFCCVEGCSA-N 2 0 314.430 -0.014 10 0 DBAERP CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000408181070 535946877 /nfs/dbraw/zinc/94/68/77/535946877.db2.gz AGBLEBBGIDSQJB-ZIAGYGMSSA-N 2 0 313.446 -0.796 10 0 DBAERP NC(=[NH2+])SCC[C@H]1NC(=O)[C@H](CCSC(N)=[NH2+])NC1=O ZINC000017325160 182083535 /nfs/dbraw/zinc/08/35/35/182083535.db2.gz RONFRKKUMMJVNT-OLQVQODUSA-N 2 0 318.428 -0.997 10 0 DBAERP C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000182535918 378328141 /nfs/dbraw/zinc/32/81/41/378328141.db2.gz BNOAYGBIOXAWKM-CQSZACIVSA-N 2 0 308.426 -0.249 10 0 DBAERP CN1CCO[C@H](CNC(=O)Nc2ccn(CC[NH+](C)C)n2)C1 ZINC000173914818 379705365 /nfs/dbraw/zinc/70/53/65/379705365.db2.gz CGIUBENNLOVVFC-GFCCVEGCSA-N 2 0 310.402 -0.103 10 0 DBAERP COCCN1CC[N@H+](C[C@@H](O)CN2CCOCC2)C[C@@H]1C ZINC000247186510 380102805 /nfs/dbraw/zinc/10/28/05/380102805.db2.gz NYQOQDQULITFIT-GJZGRUSLSA-N 2 0 301.431 -0.668 10 0 DBAERP C[C@@H]1CCN(CC(=O)N2CCNC(=O)C2)C[C@H]1n1ccnc1 ZINC000247698746 380108221 /nfs/dbraw/zinc/10/82/21/380108221.db2.gz UHPLNAKEGMMEMU-CHWSQXEVSA-N 2 0 305.382 -0.276 10 0 DBAERP O=C(CC1([NH+]2CCOCC2)CCCC1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262379679 380189018 /nfs/dbraw/zinc/18/90/18/380189018.db2.gz WWSGCIGDXXLGAN-ZIAGYGMSSA-N 2 0 311.426 -0.282 10 0 DBAERP C[NH+](C)CCOc1ccccc1C(=O)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262301981 544657386 /nfs/dbraw/zinc/65/73/86/544657386.db2.gz PQUMWOORFNMWDO-GXTWGEPZSA-N 2 0 307.394 -0.063 10 0 DBAERP C[NH+](C)CCNC(=O)c1cccc(CNC(=O)C2C[NH2+]C2)c1 ZINC000263347930 289163808 /nfs/dbraw/zinc/16/38/08/289163808.db2.gz ZSWHNVBNCRUZGL-UHFFFAOYSA-N 2 0 304.394 -0.186 10 0 DBAERP C[NH+](C)C[C@H]1CN(CCN2CCO[C@@H](C[NH+](C)C)C2)CCO1 ZINC000246825832 289218136 /nfs/dbraw/zinc/21/81/36/289218136.db2.gz XAHLBEOGYGVIEG-HOTGVXAUSA-N 2 0 314.474 -0.489 10 0 DBAERP CC1C[C@@H](C(=O)N2CC[NH2+]CC2)[C@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000186912457 521056991 /nfs/dbraw/zinc/05/69/91/521056991.db2.gz JQCUWZXJEQMSOK-ZIAGYGMSSA-N 2 0 308.426 -0.488 10 0 DBAERP CN(C(=O)NC[C@@]1([NH+](C)C)CCSC1)[C@H]1C[NH2+]C[C@@H]1O ZINC000333389634 522110652 /nfs/dbraw/zinc/11/06/52/522110652.db2.gz ONZHHUNJYPXLTE-GVXVVHGQSA-N 2 0 302.444 -0.602 10 0 DBAERP NC(=O)[C@H]1CCC[N@H+](CCNc2ncnc3c2CC[NH2+]CC3)C1 ZINC000072447711 191169257 /nfs/dbraw/zinc/16/92/57/191169257.db2.gz YKUSLVQPTCLJQY-LBPRGKRZSA-N 2 0 318.425 -0.226 10 0 DBAERP C[N@@H+]1CC2(C[C@@H]1C(=O)NCCc1nnc(N)s1)CC[NH2+]CC2 ZINC000072477089 191180079 /nfs/dbraw/zinc/18/00/79/191180079.db2.gz ADEVNEWEFZLAGQ-SNVBAGLBSA-N 2 0 324.454 -0.147 10 0 DBAERP CNC(=O)NC(=O)CC[N@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000105903247 283345470 /nfs/dbraw/zinc/34/54/70/283345470.db2.gz DIINISHZCFBFSA-GFCCVEGCSA-N 2 0 314.430 -0.143 10 0 DBAERP Nc1nc(N)c(C(=O)NC(=[NH2+])N[C@@H]2CCC[NH2+]C2)nc1Cl ZINC000216828108 374393073 /nfs/dbraw/zinc/39/30/73/374393073.db2.gz HJJNECZEQMEYSX-RXMQYKEDSA-N 2 0 312.765 -0.909 10 0 DBAERP [NH3+]CCn1cc(C(=O)N2CCCO[C@@H](C[NH+]3CCCC3)C2)nn1 ZINC000077456518 374721910 /nfs/dbraw/zinc/72/19/10/374721910.db2.gz AKCNDTNLYBQQHP-ZDUSSCGKSA-N 2 0 322.413 -0.436 10 0 DBAERP C[C@H](NC(N)=O)C(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000154401965 375064397 /nfs/dbraw/zinc/06/43/97/375064397.db2.gz JTXDKELZIXWIQA-ICIURTGMSA-N 2 0 323.441 -0.187 10 0 DBAERP CCNC(=O)CN1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000105915335 379874114 /nfs/dbraw/zinc/87/41/14/379874114.db2.gz BIODPAPINVJVGX-OAHLLOKOSA-N 2 0 312.458 -0.151 10 0 DBAERP C[C@@H]1C[C@@H](C(=O)N2CC[NH2+]CC2)[C@@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000248553664 297202412 /nfs/dbraw/zinc/20/24/12/297202412.db2.gz JQCUWZXJEQMSOK-ZSOGYDGISA-N 2 0 308.426 -0.488 10 0 DBAERP C[NH+]1CCN(c2cc(C(=O)NC[C@H]3C[NH2+]C[C@H]3O)ccn2)CC1 ZINC000262371410 544658662 /nfs/dbraw/zinc/65/86/62/544658662.db2.gz WETYGFKPKGUHER-ZIAGYGMSSA-N 2 0 319.409 -0.857 10 0 DBAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)N2CCNC2=O)CC1 ZINC000171588279 278395088 /nfs/dbraw/zinc/39/50/88/278395088.db2.gz JZQDQEAJDKWWCD-GFCCVEGCSA-N 2 0 312.414 -0.437 10 0 DBAERP C[N@@H+]1CC2(C[C@@H]1C(=O)NCc1cc(=O)[nH]cn1)CC[NH2+]CC2 ZINC000072457627 191173315 /nfs/dbraw/zinc/17/33/15/191173315.db2.gz CJKIHHHJPHUQOS-GFCCVEGCSA-N 2 0 305.382 -0.540 10 0 DBAERP C[N@@H+]1CC2(C[C@H]1C(=O)NCCc1nnc(N)s1)CC[NH2+]CC2 ZINC000072477090 191179851 /nfs/dbraw/zinc/17/98/51/191179851.db2.gz ADEVNEWEFZLAGQ-JTQLQIEISA-N 2 0 324.454 -0.147 10 0 DBAERP CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000408181068 138209725 /nfs/dbraw/zinc/20/97/25/138209725.db2.gz AGBLEBBGIDSQJB-KGLIPLIRSA-N 2 0 313.446 -0.796 10 0 DBAERP NC(=[NH2+])NCCCN(CCNC(N)=[NH2+])CCc1ccccc1 ZINC000026395613 374746973 /nfs/dbraw/zinc/74/69/73/374746973.db2.gz PPKLHQRCTLBXKS-UHFFFAOYSA-N 2 0 305.430 -0.113 10 0 DBAERP [NH3+]CCC[NH2+]CCCC[NH2+]CCCNCCC[NH2+]CCC[NH3+] ZINC000014721976 375117059 /nfs/dbraw/zinc/11/70/59/375117059.db2.gz RJHJECDDXKOIBN-UHFFFAOYSA-N 5 0 316.538 -0.397 10 0 DBAERP [NH3+]CCC[NH2+][C@@H](CCCN(CCC[NH3+])CCC[NH3+])C(=O)[O-] ZINC000038296771 375550897 /nfs/dbraw/zinc/55/08/97/375550897.db2.gz CBEFEEGIAIVVEY-ZDUSSCGKSA-N 3 0 303.451 -0.842 10 0 DBAERP CCS(=O)(=O)NCC[N@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000109328961 375615584 /nfs/dbraw/zinc/61/55/84/375615584.db2.gz ANDOMABAWQSXBU-ZDUSSCGKSA-N 2 0 321.487 -0.050 10 0 DBAERP CN1CCO[C@@H](CNC(=O)N2CC[C@H](N3CCOCC3)C2)C1 ZINC000173821371 382693942 /nfs/dbraw/zinc/69/39/42/382693942.db2.gz SYKPHWYHWHSOPN-KBPBESRZSA-N 2 0 312.414 -0.567 10 0 DBAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C[NH+]2CCC[C@@H]2CO)C1 ZINC000101546737 392584498 /nfs/dbraw/zinc/58/44/98/392584498.db2.gz RPPGLGCJQKAOPP-HUUCEWRRSA-N 2 0 313.442 -0.084 10 0 DBAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CCC(=O)NC(N)=O)CC1 ZINC000105903253 287086089 /nfs/dbraw/zinc/08/60/89/287086089.db2.gz OHOPYHWIJUIIIE-LLVKDONJSA-N 2 0 300.403 -0.404 10 0 DBAERP C[NH+](C)C[C@@H]1CN(CCN2CCO[C@H](C[NH+](C)C)C2)CCO1 ZINC000114720588 289202214 /nfs/dbraw/zinc/20/22/14/289202214.db2.gz XAHLBEOGYGVIEG-HZPDHXFCSA-N 2 0 314.474 -0.489 10 0 DBAERP C[NH2+]C[C@@H](O)C[NH2+]CCCCCCCC[NH2+]C[C@@H](O)C[NH2+]C ZINC000584623763 337375241 /nfs/dbraw/zinc/37/52/41/337375241.db2.gz NXKSKCLWOMPTDG-IYBDPMFKSA-N 4 0 318.506 -0.333 10 0 DBAERP [NH3+]CCn1cc(C(=O)N2CCCO[C@H](C[NH+]3CCCC3)C2)nn1 ZINC000077456515 374721577 /nfs/dbraw/zinc/72/15/77/374721577.db2.gz AKCNDTNLYBQQHP-CYBMUJFWSA-N 2 0 322.413 -0.436 10 0 DBAERP CC[NH+](CC)CC(=O)N1CCN(C(=O)[C@H]2C[C@H](F)C[NH2+]2)CC1 ZINC000188756496 379775959 /nfs/dbraw/zinc/77/59/59/379775959.db2.gz FWBZODZTCOTTSC-QWHCGFSZSA-N 2 0 314.405 -0.301 10 0 DBAERP CC[N@@H+]1CCC[C@@H](NC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)C1 ZINC000245459423 381563936 /nfs/dbraw/zinc/56/39/36/381563936.db2.gz LGMJMQSVHBHQSP-UONOGXRCSA-N 2 0 310.442 -0.003 10 0 DBAERP COCC[N@H+](C)CCNC(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000171212213 382649550 /nfs/dbraw/zinc/64/95/50/382649550.db2.gz FUGOQPNSXRHCAI-AWEZNQCLSA-N 2 0 316.446 -0.289 10 0 DBAERP COCC[N@H+](C)CCNC(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000171212218 382649629 /nfs/dbraw/zinc/64/96/29/382649629.db2.gz FUGOQPNSXRHCAI-CQSZACIVSA-N 2 0 316.446 -0.289 10 0 DBAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)C[NH+]2CCC[C@@H]2CO)C1 ZINC000101546738 392584116 /nfs/dbraw/zinc/58/41/16/392584116.db2.gz RPPGLGCJQKAOPP-CABCVRRESA-N 2 0 313.442 -0.084 10 0 DBAERP C[NH+]1CCN(c2cc(C(=O)NC[C@@H]3C[NH2+]C[C@H]3O)ccn2)CC1 ZINC000262371406 544658542 /nfs/dbraw/zinc/65/85/42/544658542.db2.gz WETYGFKPKGUHER-UONOGXRCSA-N 2 0 319.409 -0.857 10 0 DBAERP CC(C)[NH+]1CCC(C(=O)NC[C@@H](O)CN2CCOCC2)CC1 ZINC000179474397 545036159 /nfs/dbraw/zinc/03/61/59/545036159.db2.gz SPKBDLAAKBVFQM-OAHLLOKOSA-N 2 0 313.442 -0.084 10 0 DBAERP CCS(=O)(=O)NCC[N@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000109328959 280021921 /nfs/dbraw/zinc/02/19/21/280021921.db2.gz ANDOMABAWQSXBU-CYBMUJFWSA-N 2 0 321.487 -0.050 10 0 DBAERP C[NH+](C)C[C@H]1CN(S(=O)(=O)CC[NH+]2CCCC2)CCO1 ZINC000192668186 289218098 /nfs/dbraw/zinc/21/80/98/289218098.db2.gz XKZXNLQPAINIAR-ZDUSSCGKSA-N 2 0 305.444 -0.326 10 0 DBAERP NC(=[NH2+])SCC[C@@H]1NC(=O)[C@H](CCSC(N)=[NH2+])NC1=O ZINC000004758865 295006646 /nfs/dbraw/zinc/00/66/46/295006646.db2.gz RONFRKKUMMJVNT-WDSKDSINSA-N 2 0 318.428 -0.997 10 0 DBAERP C[NH+](C)CCOc1ccccc1C(=O)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262301989 521807184 /nfs/dbraw/zinc/80/71/84/521807184.db2.gz PQUMWOORFNMWDO-TZMCWYRMSA-N 2 0 307.394 -0.063 10 0 DBAERP C[C@H](C(=O)N1CCN(c2nccn2C)CC1)N1CCOCC1 ZINC000408408108 138217920 /nfs/dbraw/zinc/21/79/20/138217920.db2.gz XPQLAOQEHSTJQS-CYBMUJFWSA-N 2 0 307.398 -0.211 10 0 DBAERP COc1cc(C[NH2+]CCC[NH2+]CCO)ccc1OCC(N)=O ZINC000013732851 181886104 /nfs/dbraw/zinc/88/61/04/181886104.db2.gz SXFMRFSIDVFMJZ-UHFFFAOYSA-N 2 0 311.382 -0.379 10 0 DBAERP C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)C[C@H]1C[NH2+]CCO1 ZINC000312526826 378567395 /nfs/dbraw/zinc/56/73/95/378567395.db2.gz FIVAYDINVBQDTO-FRRDWIJNSA-N 2 0 303.428 -0.527 10 0 DBAERP C[C@H](O)C[N@@H+]1CCN(C(=O)NC[C@H]2CN(C)CCO2)C[C@@H]1C ZINC000248644594 378572755 /nfs/dbraw/zinc/57/27/55/378572755.db2.gz SAXGADIWYOUQFE-IHRRRGAJSA-N 2 0 314.430 -0.587 10 0 DBAERP COCCN1CCN(C(=O)NC[C@H]2CN(C)CCO2)CC1 ZINC000105282811 379873578 /nfs/dbraw/zinc/87/35/78/379873578.db2.gz IUMHJZPNTAOIAC-ZDUSSCGKSA-N 2 0 300.403 -0.709 10 0 DBAERP CO[C@@H]1C[NH2+][C@H](C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C1 ZINC000386473513 381024655 /nfs/dbraw/zinc/02/46/55/381024655.db2.gz VUMFJQLFRJOVRC-GJZGRUSLSA-N 2 0 311.426 -0.066 10 0 DBAERP CN1CCO[C@H](CNC(=O)N2CC[C@H](N3CCOCC3)C2)C1 ZINC000173821356 382694086 /nfs/dbraw/zinc/69/40/86/382694086.db2.gz SYKPHWYHWHSOPN-UONOGXRCSA-N 2 0 312.414 -0.567 10 0 DBAERP CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NC(=O)C[NH+](C)C ZINC000584604023 337371324 /nfs/dbraw/zinc/37/13/24/337371324.db2.gz FXEOPNXWQUWDGG-RYUDHWBXSA-N 2 0 312.414 -0.526 10 0 DBAERP CC[C@H]1CN(C(=O)c2[nH]nc3c2C[NH2+]CC3)CC[N@@H+]1C[C@H](C)O ZINC000249002579 523246884 /nfs/dbraw/zinc/24/68/84/523246884.db2.gz QBGXPPIDUFJPRN-RYUDHWBXSA-N 2 0 321.425 -0.027 10 0 DBAERP [NH3+]CCCCCNC(=O)CC([NH3+])CC(=O)NCCCCC[NH3+] ZINC000225811330 376022202 /nfs/dbraw/zinc/02/22/02/376022202.db2.gz UXDPPXKWZDJGJM-UHFFFAOYSA-N 3 0 315.462 -0.416 10 0 DBAERP CC[N@@H+]1CCC[C@H]1CN(C)S(=O)(=O)C[C@@H]1C[NH2+]CCO1 ZINC000312574764 378585802 /nfs/dbraw/zinc/58/58/02/378585802.db2.gz MPDHQJDXRGWYHC-STQMWFEESA-N 2 0 305.444 -0.279 10 0 DBAERP C1C[NH2+]CCNCC[NH2+]CCNCC[NH2+]CCSSC1 ZINC000118267742 382571774 /nfs/dbraw/zinc/57/17/74/382571774.db2.gz YMLCSZGSWPNMHK-UHFFFAOYSA-N 3 0 321.560 -0.281 10 0 DBAERP C[NH+](C)CCOc1cccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)c1 ZINC000164625450 392591762 /nfs/dbraw/zinc/59/17/62/392591762.db2.gz QSRKCEYMVCXTFM-ZFWWWQNUSA-N 2 0 307.394 -0.034 10 0 DBAERP C[NH+](C)CCOc1ccccc1C(=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262301986 544657054 /nfs/dbraw/zinc/65/70/54/544657054.db2.gz PQUMWOORFNMWDO-OCCSQVGLSA-N 2 0 307.394 -0.063 10 0 DBAERP C[NH2+]C[C@H](O)C[NH2+]CCCCCCCC[NH2+]C[C@@H](O)C[NH2+]C ZINC000584623760 337375158 /nfs/dbraw/zinc/37/51/58/337375158.db2.gz NXKSKCLWOMPTDG-HOTGVXAUSA-N 4 0 318.506 -0.333 10 0 DBAERP OC[C@@H]1C[C@@H](O)C[NH+]1CCCCCC[N@H+]1C[C@@H](O)C[C@H]1CO ZINC000248396709 670765427 /nfs/dbraw/zinc/76/54/27/670765427.db2.gz QMVPNMNNAXKYHN-YHUYYLMFSA-N 2 0 316.442 -0.598 10 0 DBAERP C[N@@H+]1CC2(C[C@H]1C(=O)NCc1cc(=O)[nH]cn1)CC[NH2+]CC2 ZINC000072457629 191172509 /nfs/dbraw/zinc/17/25/09/191172509.db2.gz CJKIHHHJPHUQOS-LBPRGKRZSA-N 2 0 305.382 -0.540 10 0 DBAERP COCCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[NH2+]C2 ZINC000299784149 378051082 /nfs/dbraw/zinc/05/10/82/378051082.db2.gz ZDWITHHIYBOAGW-UHFFFAOYSA-N 2 0 321.425 -0.047 10 0 DBAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CCCC(=O)NC(N)=O)CC1 ZINC000171589268 393477052 /nfs/dbraw/zinc/47/70/52/393477052.db2.gz QAMPEXFMBUJRJD-LBPRGKRZSA-N 2 0 314.430 -0.014 10 0 DBAERP C[NH+](C)CCOc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000237187324 521806165 /nfs/dbraw/zinc/80/61/65/521806165.db2.gz SQRGMVHHLXTTQY-KGLIPLIRSA-N 2 0 307.394 -0.034 10 0 DBAERP C[C@H]1C[NH2+]CCN1C(=O)NC[C@@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000333667156 524692643 /nfs/dbraw/zinc/69/26/43/524692643.db2.gz MLLZXVURZAKXFA-WDEREUQCSA-N 2 0 323.363 -0.174 10 0 DBAERP COCCC[N@H+](C)CCNC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000175735035 379715863 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DBAERP CC[C@@H]1CN(C(=O)c2[nH]nc3c2C[NH2+]CC3)CC[N@@H+]1C[C@H](C)O ZINC000249002576 280380147 /nfs/dbraw/zinc/38/01/47/280380147.db2.gz QBGXPPIDUFJPRN-NWDGAFQWSA-N 2 0 321.425 -0.027 10 0 DBAERP CCCNC(=O)NC(=O)C[N@@H+]1CC2(CC[NH2+]CC2)[C@@H]2COC[C@@H]21 ZINC000333835390 519884252 /nfs/dbraw/zinc/88/42/52/519884252.db2.gz KCRCEKSLDIJTBD-OLZOCXBDSA-N 2 0 324.425 -0.077 10 0 DBAERP CNC(=O)NC(=O)CC[N@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000105903245 524077232 /nfs/dbraw/zinc/07/72/32/524077232.db2.gz DIINISHZCFBFSA-LBPRGKRZSA-N 2 0 314.430 -0.143 10 0 DBAERP C[C@@H](NC(N)=O)C(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000154402046 375062913 /nfs/dbraw/zinc/06/29/13/375062913.db2.gz JTXDKELZIXWIQA-HABKJSAYSA-N 2 0 323.441 -0.187 10 0 DBAERP OCC[NH+](CCO)CC1CCC(C[NH+](CCO)CCO)CC1 ZINC000219554966 375217716 /nfs/dbraw/zinc/21/77/16/375217716.db2.gz BKSLNGLRXULDJB-UHFFFAOYSA-N 2 0 318.458 -0.634 10 0 DBAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)C[C@@H]1C[NH2+]CCO1 ZINC000312526835 378568195 /nfs/dbraw/zinc/56/81/95/378568195.db2.gz FIVAYDINVBQDTO-UPJWGTAASA-N 2 0 303.428 -0.527 10 0 DBAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)C[C@H]1C[NH2+]CCO1 ZINC000312526831 378568656 /nfs/dbraw/zinc/56/86/56/378568656.db2.gz FIVAYDINVBQDTO-JHJVBQTASA-N 2 0 303.428 -0.527 10 0 DBAERP CC[N@@H+]1CCC[C@H]1CN(C)S(=O)(=O)C[C@H]1C[NH2+]CCO1 ZINC000312574763 378585293 /nfs/dbraw/zinc/58/52/93/378585293.db2.gz MPDHQJDXRGWYHC-QWHCGFSZSA-N 2 0 305.444 -0.279 10 0 DBAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)N2CCNC2=O)CC1 ZINC000171588273 379694844 /nfs/dbraw/zinc/69/48/44/379694844.db2.gz JZQDQEAJDKWWCD-LBPRGKRZSA-N 2 0 312.414 -0.437 10 0 DBAERP OC(CN1CC[NH+]2CCC[C@@H]2C1)CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000194490009 379929289 /nfs/dbraw/zinc/92/92/89/379929289.db2.gz DNRFTAVOYBLZQS-HZPDHXFCSA-N 2 0 308.470 -0.093 10 0 DBAERP COCCN1CCN(C(=O)NC[C@@H]2CN(C)CCO2)CC1 ZINC000105282807 379873269 /nfs/dbraw/zinc/87/32/69/379873269.db2.gz IUMHJZPNTAOIAC-CYBMUJFWSA-N 2 0 300.403 -0.709 10 0 DBAERP COCC[N@H+](C)CCCNC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000117034238 379881038 /nfs/dbraw/zinc/88/10/38/379881038.db2.gz JWCBBFXZZSEDGF-CQSZACIVSA-N 2 0 316.446 -0.073 10 0 DBAERP COCC[N@@H+]1CCC[C@@H]1CNC(=O)NC[C@H]1CN(C)CCO1 ZINC000247656306 380106156 /nfs/dbraw/zinc/10/61/56/380106156.db2.gz YOKIBSLFHTYYRK-KGLIPLIRSA-N 2 0 314.430 -0.273 10 0 DBAERP CO[C@@H]1C[NH2+][C@H](C(=O)N2CC[NH+](CC3CCOCC3)CC2)C1 ZINC000583618115 392723823 /nfs/dbraw/zinc/72/38/23/392723823.db2.gz BIMGPBYTKMJMOW-GJZGRUSLSA-N 2 0 311.426 -0.066 10 0 DBAERP C[NH+]1CCN(c2cc(C(=O)NC[C@H]3C[NH2+]C[C@@H]3O)ccn2)CC1 ZINC000262371401 544658500 /nfs/dbraw/zinc/65/85/00/544658500.db2.gz WETYGFKPKGUHER-KGLIPLIRSA-N 2 0 319.409 -0.857 10 0 DBAERP C[NH+](C)CCOc1ccccc1CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000237187355 521806745 /nfs/dbraw/zinc/80/67/45/521806745.db2.gz SQRGMVHHLXTTQY-KBPBESRZSA-N 2 0 307.394 -0.034 10 0 DBAERP CN(C(=O)NC[C@]1([NH+](C)C)CCSC1)[C@H]1C[NH2+]C[C@@H]1O ZINC000333389632 522062273 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CC[C@H](O)CN1CCN(C(=O)NCC[N@H+](C)CCOC)CC1 ZINC000185048030 545036703 /nfs/dbraw/zinc/03/67/03/545036703.db2.gz YHIKUSRKCPDKQA-AWEZNQCLSA-N 2 0 316.446 -0.337 10 0 DBAERP CC[C@H]1CN(C(=O)c2[nH]nc3c2C[NH2+]CC3)CC[N@@H+]1C[C@@H](C)O ZINC000188762017 281145130 /nfs/dbraw/zinc/14/51/30/281145130.db2.gz QBGXPPIDUFJPRN-NEPJUHHUSA-N 2 0 321.425 -0.027 10 0 DBAERP C[NH+](C)C[C@H]1CN(CCN2CCO[C@H](C[NH+](C)C)C2)CCO1 ZINC000114720590 289202142 /nfs/dbraw/zinc/20/21/42/289202142.db2.gz XAHLBEOGYGVIEG-IYBDPMFKSA-N 2 0 314.474 -0.489 10 0 DBAERP C[C@H](CNC(=O)[C@H]([NH3+])CCS(C)(=O)=O)C[NH+]1CCCCC1 ZINC000038042263 289680794 /nfs/dbraw/zinc/68/07/94/289680794.db2.gz FEQMAWOHKXOCRP-CHWSQXEVSA-N 2 0 319.471 -0.013 10 0 DBAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CCN2C(=O)CNC2=O)CC1 ZINC000171588897 290084290 /nfs/dbraw/zinc/08/42/90/290084290.db2.gz PMIXJPKAOAXICN-LBPRGKRZSA-N 2 0 312.414 -0.437 10 0 DBAERP C[C@H]1C[NH2+]CCN1C(=O)NC[C@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000333667155 524691185 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0 DBAERP C[NH+](C)C[C@@H]1CN(S(=O)(=O)CC[NH+]2CCCC2)CCO1 ZINC000192668178 379791187 /nfs/dbraw/zinc/79/11/87/379791187.db2.gz XKZXNLQPAINIAR-CYBMUJFWSA-N 2 0 305.444 -0.326 10 0 DBAERP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(CC(=O)NC3CC3)CC2)C1 ZINC000105845616 379873034 /nfs/dbraw/zinc/87/30/34/379873034.db2.gz VZYSYZOJUFWHJO-INIZCTEOSA-N 2 0 324.469 -0.008 10 0 DBAERP CN(CCN1CCOCC1)C(=O)NC[C@H]1CN(C)CCO1 ZINC000105279187 379873344 /nfs/dbraw/zinc/87/33/44/379873344.db2.gz HSFWFNXQAZPLLP-ZDUSSCGKSA-N 2 0 300.403 -0.709 10 0 DBAERP CN(CCN1CCOCC1)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000105279185 379874424 /nfs/dbraw/zinc/87/44/24/379874424.db2.gz HSFWFNXQAZPLLP-CYBMUJFWSA-N 2 0 300.403 -0.709 10 0 DBAERP O=C(CC1([NH+]2CCOCC2)CCCC1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262379676 380189534 /nfs/dbraw/zinc/18/95/34/380189534.db2.gz WWSGCIGDXXLGAN-KBPBESRZSA-N 2 0 311.426 -0.282 10 0 DBAERP O=C(CC1([NH+]2CCOCC2)CCCC1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262379677 380190500 /nfs/dbraw/zinc/19/05/00/380190500.db2.gz WWSGCIGDXXLGAN-KGLIPLIRSA-N 2 0 311.426 -0.282 10 0 DBAERP C[C@@H]1C(=O)NCCCN1C/C=C\CN1CCCNC(=O)[C@H]1C ZINC000588564340 544689634 /nfs/dbraw/zinc/68/96/34/544689634.db2.gz WRBIDYJUZGWQDL-JHZNUDOXSA-N 2 0 308.426 -0.037 10 0 DBAERP CC(C)[NH+]1CCC(C(=O)NC[C@H](O)CN2CCOCC2)CC1 ZINC000179474388 545036312 /nfs/dbraw/zinc/03/63/12/545036312.db2.gz SPKBDLAAKBVFQM-HNNXBMFYSA-N 2 0 313.442 -0.084 10 0 DBAERP CN1CC[N@H+](C)C[C@@H]1CNC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000408181069 535946787 /nfs/dbraw/zinc/94/67/87/535946787.db2.gz AGBLEBBGIDSQJB-UONOGXRCSA-N 2 0 313.446 -0.796 10 0 DBAERP NC(=O)[C@@H]1CCC[N@H+](CCNc2ncnc3c2CC[NH2+]CC3)C1 ZINC000072447712 191168964 /nfs/dbraw/zinc/16/89/64/191168964.db2.gz YKUSLVQPTCLJQY-GFCCVEGCSA-N 2 0 318.425 -0.226 10 0 DBAERP [NH3+]CCCN(CCC[NH3+])CCCN(CCC[NH3+])CCC[NH3+] ZINC000038236954 374493296 /nfs/dbraw/zinc/49/32/96/374493296.db2.gz KCCPOIYPAKWIND-UHFFFAOYSA-N 4 0 302.511 -0.624 10 0 DBAERP CN1CCO[C@@H](CNC(=O)Nc2ccn(CC[NH+](C)C)n2)C1 ZINC000173914830 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