smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H]([NH3+])C(=O)OC[C@@H](CO)OCn1cnc2c1nc(N)[nH]c2=O ZINC000001543916 210359638 /nfs/dbraw/zinc/35/96/38/210359638.db2.gz WPVFJKSGQUFQAP-BDAKNGLRSA-N 1 0 354.367 -1.437 50 0 fda FAAARO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1nc(N)[nH]c2=O ZINC000001995484 482529209 /nfs/dbraw/zinc/52/92/09/482529209.db2.gz WPVFJKSGQUFQAP-IUCAKERBSA-N 1 0 354.367 -1.437 50 0 fda FAAARO O=c1[nH]cnc2c1nc(N1CC[NH2+]CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000002150998 483534432 /nfs/dbraw/zinc/53/44/32/483534432.db2.gz BDPVKQAEONBPSN-QYVSTXNMSA-N 1 0 352.351 -2.859 50 0 FAAARO C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(N)=O ZINC000002973678 482562971 /nfs/dbraw/zinc/56/29/71/482562971.db2.gz UAEVTLKHXMYRHC-JOYOIKCWSA-N 1 0 365.390 -2.516 50 0 FAAARO C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(N)=O ZINC000002973680 482561879 /nfs/dbraw/zinc/56/18/79/482561879.db2.gz UAEVTLKHXMYRHC-BXKDBHETSA-N 1 0 365.390 -2.516 50 0 FAAARO C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(N)=O ZINC000002973683 482561844 /nfs/dbraw/zinc/56/18/44/482561844.db2.gz UAEVTLKHXMYRHC-CABZTGNLSA-N 1 0 365.390 -2.516 50 0 FAAARO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(N)=O ZINC000002973686 482562145 /nfs/dbraw/zinc/56/21/45/482562145.db2.gz UAEVTLKHXMYRHC-SKDRFNHKSA-N 1 0 365.390 -2.516 50 0 FAAARO NC(=S)NN(N)c1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1 ZINC000003626902 132385566 /nfs/dbraw/zinc/38/55/66/132385566.db2.gz PFFKZTVXIMLFBP-UHFFFAOYSA-N 1 0 355.428 -2.027 50 0 FAAARO OCCN1CCOCCOCCOCC[N@H+](CCO)CCOCC1 ZINC000003896107 204114512 /nfs/dbraw/zinc/11/45/12/204114512.db2.gz HNBSNRVPRPJTDZ-UHFFFAOYSA-N 1 0 350.456 -1.345 50 0 FAAARO C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000004899726 204174719 /nfs/dbraw/zinc/17/47/19/204174719.db2.gz SHKGHIFSEAGTNL-DLOVCJGASA-N 1 0 354.411 -1.517 50 0 FAAARO C[C@@H]([NH3+])C(=O)N1CCC(C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])CC1 ZINC000005531765 482715015 /nfs/dbraw/zinc/71/50/15/482715015.db2.gz ZBEKTASQLKTURG-MWLCHTKSSA-N 1 0 356.427 -1.595 50 0 FAAARO C[NH+]1CCN(c2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000008740325 483727475 /nfs/dbraw/zinc/72/74/75/483727475.db2.gz AEGXQXAAFKOKMX-IDTAVKCVSA-N 1 0 365.394 -2.228 50 0 FAAARO O=c1[nH]cnc2c1nc(N1CC[NH2+]CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000008762235 483727680 /nfs/dbraw/zinc/72/76/80/483727680.db2.gz BDPVKQAEONBPSN-PYSAPBNWSA-N 1 0 352.351 -2.859 50 0 FAAARO O=c1[nH]cnc2c1nc(N1CC[NH2+]CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000009209168 483731536 /nfs/dbraw/zinc/73/15/36/483731536.db2.gz BDPVKQAEONBPSN-YTDXRRJTSA-N 1 0 352.351 -2.859 50 0 FAAARO O=c1[nH]cnc2c1nc(N1CC[NH2+]CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000009209170 219875918 /nfs/dbraw/zinc/87/59/18/219875918.db2.gz BDPVKQAEONBPSN-DTITTZBUSA-N 1 0 352.351 -2.859 50 0 FAAARO CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1nc(N)[nH]c2=O ZINC000011616801 207315070 /nfs/dbraw/zinc/31/50/70/207315070.db2.gz WPVFJKSGQUFQAP-DTWKUNHWSA-N 1 0 354.367 -1.437 50 0 FAAARO Nc1nc2c(nc(N3CC[NH2+]CC3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000012082304 483712243 /nfs/dbraw/zinc/71/22/43/483712243.db2.gz RLUMDLMWJCRUQP-QRKAXHLRSA-N 1 0 367.366 -3.277 50 0 FAAARO Cn1c2ncn(C[C@@H](O)C[NH+]3CCN(CCO)CC3)c2c(=O)n(C)c1=O ZINC000019358827 483713929 /nfs/dbraw/zinc/71/39/29/483713929.db2.gz CGKZFYZCYGGHLU-LBPRGKRZSA-N 1 0 366.422 -2.596 50 0 FAAARO Cn1c2ncn(C[C@H](O)C[NH+]3CCN(CCO)CC3)c2c(=O)n(C)c1=O ZINC000019358828 483714023 /nfs/dbraw/zinc/71/40/23/483714023.db2.gz CGKZFYZCYGGHLU-GFCCVEGCSA-N 1 0 366.422 -2.596 50 0 FAAARO COCCn1c(CN2CC[NH+](C)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020026470 220308685 /nfs/dbraw/zinc/30/86/85/220308685.db2.gz KWTDWRNFYWPVEY-UHFFFAOYSA-N 1 0 350.423 -1.173 50 0 FAAARO Cn1c2nc(CN3CC[NH+](C)CC3)n(CCCO)c2c(=O)n(C)c1=O ZINC000020026493 482549046 /nfs/dbraw/zinc/54/90/46/482549046.db2.gz QQYVTTCWQWALAW-UHFFFAOYSA-N 1 0 350.423 -1.437 50 0 FAAARO CC[NH+]1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1 ZINC000020533355 482548890 /nfs/dbraw/zinc/54/88/90/482548890.db2.gz NYDJNNAFASECJE-UHFFFAOYSA-N 1 0 363.422 -1.944 50 0 FAAARO NC(=O)CN1CCCN(CC(N)=O)CCN(CC(N)=O)CCC[NH2+]CC1 ZINC000022035893 482548654 /nfs/dbraw/zinc/54/86/54/482548654.db2.gz NHUCOLBHAHUYHO-UHFFFAOYSA-N 1 0 371.486 -3.268 50 0 FAAARO NC(=O)CN1CCC[NH2+]CCN(CC(N)=O)CCN(CC(N)=O)CC1 ZINC000022583295 211357413 /nfs/dbraw/zinc/35/74/13/211357413.db2.gz JTTDZIRFXXXDCF-UHFFFAOYSA-N 1 0 357.459 -3.658 50 0 FAAARO CC[NH+]1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCO)CC1 ZINC000022923851 482548273 /nfs/dbraw/zinc/54/82/73/482548273.db2.gz DTPOLZFQUAVPAM-UHFFFAOYSA-N 1 0 364.450 -1.046 50 0 FAAARO Cn1c(=O)cc(C(=O)NCC[NH+]2CCCC2)c2c(=O)n(C)c(=O)n(C)c21 ZINC000035422459 483256680 /nfs/dbraw/zinc/25/66/80/483256680.db2.gz SPRMLZZOXPSLTN-UHFFFAOYSA-N 1 0 361.402 -1.239 50 0 FAAARO CS(=O)(=O)N(CCCN1CCOCC1)CCC(=O)N1CC[NH2+]CC1 ZINC000035552524 483279798 /nfs/dbraw/zinc/27/97/98/483279798.db2.gz HHJKDRCWLZFSQM-UHFFFAOYSA-N 1 0 362.496 -1.208 50 0 FAAARO O=c1[nH]cnc2c1nc(N1CC[NH2+]CC1)n2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000036596709 207284985 /nfs/dbraw/zinc/28/49/85/207284985.db2.gz BDPVKQAEONBPSN-OEINEHKASA-N 1 0 352.351 -2.859 50 0 FAAARO [NH3+]CCN1C[C@]23CC[C@H](O2)[C@H](C(=O)N2CCC(O)(CO)CC2)[C@@H]3C1=O ZINC000067431859 221253129 /nfs/dbraw/zinc/25/31/29/221253129.db2.gz VGZUUNCAIUBIOC-JRATXPSKSA-N 1 0 353.419 -1.703 50 0 FAAARO NS(=O)(=O)N1CCN(C(=O)c2cn(C[C@@H]3CCC[NH2+]C3)nn2)CC1 ZINC000067696844 221273972 /nfs/dbraw/zinc/27/39/72/221273972.db2.gz BJVCIPJHAJOVNO-LLVKDONJSA-N 1 0 357.440 -1.761 50 0 FAAARO NS(=O)(=O)N1CCN(C(=O)c2cn(C[C@H]3CCC[NH2+]C3)nn2)CC1 ZINC000067696849 221273058 /nfs/dbraw/zinc/27/30/58/221273058.db2.gz BJVCIPJHAJOVNO-NSHDSACASA-N 1 0 357.440 -1.761 50 0 FAAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)Cc1c[nH]c(=O)n(C)c1=O ZINC000067714573 208719081 /nfs/dbraw/zinc/71/90/81/208719081.db2.gz ZFMIBMQWOIIYPQ-RYUDHWBXSA-N 1 0 351.407 -1.587 50 0 FAAARO COC(=O)c1cn([C@H]2C[NH2+][C@H](C(=O)N3CCC(O)(CO)CC3)C2)nn1 ZINC000067770000 221283489 /nfs/dbraw/zinc/28/34/89/221283489.db2.gz MDTQPWXGXXRZIW-MNOVXSKESA-N 1 0 353.379 -1.687 50 0 FAAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)Cc1c[nH]c(=O)n(C)c1=O ZINC000067770111 221283739 /nfs/dbraw/zinc/28/37/39/221283739.db2.gz ZFMIBMQWOIIYPQ-NEPJUHHUSA-N 1 0 351.407 -1.587 50 0 FAAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O ZINC000067820120 482597774 /nfs/dbraw/zinc/59/77/74/482597774.db2.gz WVMHHESKGVGSPO-JQWIXIFHSA-N 1 0 351.407 -1.289 50 0 FAAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000067852099 482598003 /nfs/dbraw/zinc/59/80/03/482598003.db2.gz RKZNCZXNUGGYSX-KCJUWKMLSA-N 1 0 354.388 -1.146 50 0 FAAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000067955074 221307891 /nfs/dbraw/zinc/30/78/91/221307891.db2.gz RKZNCZXNUGGYSX-KWQFWETISA-N 1 0 354.388 -1.146 50 0 FAAARO CN1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)C(N)=O)CC3)C2)CC1 ZINC000071440514 571161874 /nfs/dbraw/zinc/16/18/74/571161874.db2.gz OACXSKQOQIZUNC-CQSZACIVSA-N 1 0 365.478 -1.051 50 0 FAAARO CN1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)C(N)=O)CC3)C2)CC1 ZINC000071440518 571161837 /nfs/dbraw/zinc/16/18/37/571161837.db2.gz OACXSKQOQIZUNC-AWEZNQCLSA-N 1 0 365.478 -1.051 50 0 FAAARO O=C(c1cn(CCN2CC[NH2+]CC2)nn1)N1CCC[C@]2(CNC(=O)O2)C1 ZINC000072144383 221422981 /nfs/dbraw/zinc/42/29/81/221422981.db2.gz FEEXIOVXTBTYEX-INIZCTEOSA-N 1 0 363.422 -1.102 50 0 FAAARO O=C(c1cn(CCN2CC[NH2+]CC2)nn1)N1CCC[C@@]2(CNC(=O)O2)C1 ZINC000072144384 571172230 /nfs/dbraw/zinc/17/22/30/571172230.db2.gz FEEXIOVXTBTYEX-MRXNPFEDSA-N 1 0 363.422 -1.102 50 0 FAAARO CN1C[C@@]2(CCN(C(=O)c3cn(CCN4CC[NH2+]CC4)nn3)C2)OC1=O ZINC000072147387 571173813 /nfs/dbraw/zinc/17/38/13/571173813.db2.gz VDOLSYSAQDDDLB-MRXNPFEDSA-N 1 0 363.422 -1.150 50 0 FAAARO CN1C[C@]2(CCN(C(=O)c3cn(CCN4CC[NH2+]CC4)nn3)C2)OC1=O ZINC000072147388 571173824 /nfs/dbraw/zinc/17/38/24/571173824.db2.gz VDOLSYSAQDDDLB-INIZCTEOSA-N 1 0 363.422 -1.150 50 0 FAAARO [NH3+]CCCN1C(=O)CC[C@H]2CN(C(=O)CN3CCNC(=O)C3)CC[C@H]21 ZINC000072406835 571190968 /nfs/dbraw/zinc/19/09/68/571190968.db2.gz ICIQYHGKMONSTQ-UONOGXRCSA-N 1 0 351.451 -1.394 50 0 FAAARO CC(=O)N1CCN(C(=O)c2cn(CC[NH3+])nn2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072410470 571191669 /nfs/dbraw/zinc/19/16/69/571191669.db2.gz UOGLKIRDBDCPEU-NEPJUHHUSA-N 1 0 356.408 -2.293 50 0 FAAARO CS(=O)(=O)N1CCO[C@H](CNC(=O)CCc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072411496 571192049 /nfs/dbraw/zinc/19/20/49/571192049.db2.gz XXQKIUCYYURUAD-CQSZACIVSA-N 1 0 371.463 -1.305 50 0 FAAARO CS(=O)(=O)N1CCO[C@@H](CNC(=O)CCc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072411497 571191973 /nfs/dbraw/zinc/19/19/73/571191973.db2.gz XXQKIUCYYURUAD-AWEZNQCLSA-N 1 0 371.463 -1.305 50 0 FAAARO O=C(CCc1cc2n(n1)CCC[NH2+]C2)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072418122 571192689 /nfs/dbraw/zinc/19/26/89/571192689.db2.gz SAXDLWUZHOMRGE-LSDHHAIUSA-N 1 0 367.475 -1.094 50 0 FAAARO [NH3+]CCCN1C(=O)CC[C@H]2CN(C(=O)CN3CC(=O)NC3=O)CC[C@H]21 ZINC000072422989 571193678 /nfs/dbraw/zinc/19/36/78/571193678.db2.gz CYEIBPTXSGSCRD-NWDGAFQWSA-N 1 0 351.407 -1.274 50 0 FAAARO [NH3+]CCn1cc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)nn1 ZINC000072425269 208856815 /nfs/dbraw/zinc/85/68/15/208856815.db2.gz FIMOBJDAJLHDMM-KGLIPLIRSA-N 1 0 368.463 -1.430 50 0 FAAARO C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)CN3CC(=O)NC3=O)CC[C@H]21 ZINC000072436107 571196445 /nfs/dbraw/zinc/19/64/45/571196445.db2.gz LLZUXOCEHDRQSO-NWDGAFQWSA-N 1 0 351.407 -1.403 50 0 FAAARO C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)CN3CCNC(=O)C3)CC[C@H]21 ZINC000072472869 571198714 /nfs/dbraw/zinc/19/87/14/571198714.db2.gz QBOFWYRTWGEJLX-UONOGXRCSA-N 1 0 351.451 -1.523 50 0 FAAARO CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cn(CCN3CC[NH2+]CC3)nn1)C2 ZINC000072474849 571198878 /nfs/dbraw/zinc/19/88/78/571198878.db2.gz AAXZMLUDMCRAKR-UONOGXRCSA-N 1 0 361.450 -1.124 50 0 FAAARO CCC(=O)N1CCN(C(=O)c2cn(CC[NH3+])nn2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072479744 208875684 /nfs/dbraw/zinc/87/56/84/208875684.db2.gz PEJUZMSOOVCORP-NEPJUHHUSA-N 1 0 370.435 -1.903 50 0 FAAARO O=S1(=O)C[C@@H]2NCCN(c3ccnc(N4CCC[NH2+]CC4)n3)[C@@H]2C1 ZINC000077286752 132178895 /nfs/dbraw/zinc/17/88/95/132178895.db2.gz PITPHOYJTIJUHM-QWHCGFSZSA-N 1 0 352.464 -1.149 50 0 FAAARO CN(CCNC(=O)c1cn(CCN2CC[NH2+]CC2)nn1)S(C)(=O)=O ZINC000077298103 571206339 /nfs/dbraw/zinc/20/63/39/571206339.db2.gz XKWSISHUSGCCIH-UHFFFAOYSA-N 1 0 359.456 -2.196 50 0 FAAARO O=C(CCn1ccc(=O)[nH]c1=O)N1CCOC[C@](O)(C[NH+]2CCCC2)C1 ZINC000077323145 571207931 /nfs/dbraw/zinc/20/79/31/571207931.db2.gz YJYQDDKBTBPKPZ-KRWDZBQOSA-N 1 0 366.418 -1.388 50 0 FAAARO O=C(CCn1ccc(=O)[nH]c1=O)N1CCOC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000077323148 571207839 /nfs/dbraw/zinc/20/78/39/571207839.db2.gz YJYQDDKBTBPKPZ-QGZVFWFLSA-N 1 0 366.418 -1.388 50 0 FAAARO O=S1(=O)C[C@@H]2NCCN(c3ccnc(N4C[C@H]5C[NH2+]C[C@H]5C4)n3)[C@@H]2C1 ZINC000077406120 132184154 /nfs/dbraw/zinc/18/41/54/132184154.db2.gz YVFLSCYFXVFOBL-RFQIPJPRSA-N 1 0 364.475 -1.293 50 0 FAAARO Cc1cc(C)n(CCNC(=O)c2cn(CCN3CC[NH2+]CC3)nn2)c(=O)n1 ZINC000077406143 482618034 /nfs/dbraw/zinc/61/80/34/482618034.db2.gz QTIPBLFEWSGLHZ-UHFFFAOYSA-N 1 0 374.449 -1.213 50 0 FAAARO Cn1c(=O)cc(C(=O)N2CCOC[C@](O)(C[NH+]3CCCC3)C2)n(C)c1=O ZINC000077406772 482618354 /nfs/dbraw/zinc/61/83/54/482618354.db2.gz LDQMDOSNWKLLKR-KRWDZBQOSA-N 1 0 366.418 -1.617 50 0 FAAARO Cn1c(=O)cc(C(=O)N2CCOC[C@@](O)(C[NH+]3CCCC3)C2)n(C)c1=O ZINC000077406773 221619675 /nfs/dbraw/zinc/61/96/75/221619675.db2.gz LDQMDOSNWKLLKR-QGZVFWFLSA-N 1 0 366.418 -1.617 50 0 FAAARO [NH3+][C@@H](CO)C(=O)N1CCc2ccc(S(=O)(=O)N3CCOCC3)cc2C1 ZINC000077407345 482618668 /nfs/dbraw/zinc/61/86/68/482618668.db2.gz OZYHYTLQVAPWRV-HNNXBMFYSA-N 1 0 369.443 -1.088 50 0 FAAARO O=S1(=O)C[C@@H]2NCCN(c3ccnc(N4[C@@H]5CC[C@H]4C[NH2+]C5)n3)[C@@H]2C1 ZINC000077424880 132184616 /nfs/dbraw/zinc/18/46/16/132184616.db2.gz FHLWIPPKQUAALU-RFQIPJPRSA-N 1 0 364.475 -1.008 50 0 FAAARO O=C(NCCSc1nc[nH]n1)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000077428308 221625403 /nfs/dbraw/zinc/62/54/03/221625403.db2.gz DHKLDCJJLKLNSP-UHFFFAOYSA-N 1 0 351.440 -1.177 50 0 FAAARO O=S1(=O)C[C@@H]2NCCN(c3ccnc(N4C[C@H]5CC[C@@H](C4)[NH2+]5)n3)[C@@H]2C1 ZINC000077457091 132185843 /nfs/dbraw/zinc/18/58/43/132185843.db2.gz MWVKIYZCDXBBLE-RFQIPJPRSA-N 1 0 364.475 -1.008 50 0 FAAARO C[C@@H](CN(C)C(=O)c1cn(CCN2CC[NH2+]CC2)nn1)N1CCOCC1 ZINC000077470312 482617472 /nfs/dbraw/zinc/61/74/72/482617472.db2.gz BLZCQIYLFGHMMZ-HNNXBMFYSA-N 1 0 365.482 -1.024 50 0 FAAARO C[C@H](CN(C)C(=O)c1cn(CCN2CC[NH2+]CC2)nn1)N1CCOCC1 ZINC000077470313 221632912 /nfs/dbraw/zinc/63/29/12/221632912.db2.gz BLZCQIYLFGHMMZ-OAHLLOKOSA-N 1 0 365.482 -1.024 50 0 FAAARO O=C(c1cn(CCN2CC[NH2+]CC2)nn1)N1CCc2[nH][nH]c(=O)c2CC1 ZINC000077489412 482618532 /nfs/dbraw/zinc/61/85/32/482618532.db2.gz LVBXOEVNNNTGFL-UHFFFAOYSA-N 1 0 360.422 -1.147 50 0 FAAARO [NH3+]C1CCN(c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)CC1 ZINC000077503748 132187366 /nfs/dbraw/zinc/18/73/66/132187366.db2.gz NOAIUZGQDGIDOD-QWHCGFSZSA-N 1 0 352.464 -1.021 50 0 FAAARO [NH3+][C@@H](CO)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc2C1 ZINC000077506055 482617401 /nfs/dbraw/zinc/61/74/01/482617401.db2.gz HLYFMVDQWUIPQV-HNNXBMFYSA-N 1 0 369.443 -1.088 50 0 FAAARO C[NH+](C)CCN1CC2(CCN(C(=O)CN3C(=O)CNC3=O)CC2)OC1=O ZINC000077506190 482617775 /nfs/dbraw/zinc/61/77/75/482617775.db2.gz YVIXMQUTEXZHDP-UHFFFAOYSA-N 1 0 367.406 -1.087 50 0 FAAARO CN(C)S(=O)(=O)CCNC(=O)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000077524322 482618366 /nfs/dbraw/zinc/61/83/66/482618366.db2.gz KLJMFPXQNKFLHS-UHFFFAOYSA-N 1 0 359.456 -2.196 50 0 FAAARO CN1C(=O)[C@H]2CN(C(=O)c3cn(CCN4CC[NH2+]CC4)nn3)C[C@H]2C1=O ZINC000077554128 221645132 /nfs/dbraw/zinc/64/51/32/221645132.db2.gz ISIJBJUDPYTTCI-TXEJJXNPSA-N 1 0 361.406 -2.130 50 0 FAAARO Cc1nonc1OCCNC(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCOCC2)C1 ZINC000091391153 526704472 /nfs/dbraw/zinc/70/44/72/526704472.db2.gz CDPOBJWHCROSNW-OLZOCXBDSA-N 1 0 367.406 -1.042 50 0 FAAARO CN1CCC[N@H+](C[C@H]2C[C@H](CO)CN(C(=O)Cn3ncnn3)C2)CC1 ZINC000091551770 523805866 /nfs/dbraw/zinc/80/58/66/523805866.db2.gz LYFRJJRVUMOJSB-CABCVRRESA-N 1 0 351.455 -1.232 50 0 FAAARO Cn1c(=O)[nH]cc(CC(=O)N[C@H]2C[N@H+](CCCO)C[C@@H]2C2CC2)c1=O ZINC000091574180 527020505 /nfs/dbraw/zinc/02/05/05/527020505.db2.gz ZCCXDLTVIXPDPR-KGLIPLIRSA-N 1 0 350.419 -1.175 50 0 FAAARO COCC[N@H+](C)C[C@@H]1CN(C(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)C[C@@H]1CO ZINC000091574296 523618983 /nfs/dbraw/zinc/61/89/83/523618983.db2.gz MAWUXONDMJPTFK-CHWSQXEVSA-N 1 0 368.434 -1.441 50 0 FAAARO O=C(NCCN1CC[NH2+]CC1)c1ccc(S(=O)(=O)N2CC(O)C2)cc1 ZINC000091587414 526315620 /nfs/dbraw/zinc/31/56/20/526315620.db2.gz CVQMCSNPTJMTQJ-UHFFFAOYSA-N 1 0 368.459 -1.313 50 0 FAAARO C[C@@H](O)[C@H]([NH3+])C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O ZINC000091746364 482635237 /nfs/dbraw/zinc/63/52/37/482635237.db2.gz HNYJUVQDKXMEDF-PWSUYJOCSA-N 1 0 371.463 -1.247 50 0 FAAARO C[N@@H+]1CCN(C(=O)Cn2cnnc2)C[C@@]12CCC(=O)N(CCO)CC2 ZINC000091793708 658882424 /nfs/dbraw/zinc/88/24/24/658882424.db2.gz LRTLVXXSCMAVMS-INIZCTEOSA-N 1 0 350.423 -1.204 50 0 FAAARO C[N@@H+]1CCN(C(=O)Cn2cnnc2)C[C@]12CCC(=O)N(CCO)CC2 ZINC000091793710 658882729 /nfs/dbraw/zinc/88/27/29/658882729.db2.gz LRTLVXXSCMAVMS-MRXNPFEDSA-N 1 0 350.423 -1.204 50 0 FAAARO CN1CCC[N@H+](C[C@H]2C[C@@H](CO)CN(C(=O)Cn3ncnn3)C2)CC1 ZINC000091808027 658883255 /nfs/dbraw/zinc/88/32/55/658883255.db2.gz LYFRJJRVUMOJSB-HUUCEWRRSA-N 1 0 351.455 -1.232 50 0 FAAARO CN1CC[NH+](C[C@@H]2CN(c3cc(NCCO)nc(N)n3)C[C@@H]2CO)CC1 ZINC000091846136 482635583 /nfs/dbraw/zinc/63/55/83/482635583.db2.gz CNTGKPIGNYUPNQ-ZIAGYGMSSA-N 1 0 365.482 -1.245 50 0 FAAARO Cn1cc(S(=O)(=O)N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)c(=O)n(C)c1=O ZINC000091849048 208999697 /nfs/dbraw/zinc/99/96/97/208999697.db2.gz RIBSVGPISZWCJR-HZMBPMFUSA-N 1 0 358.420 -2.181 50 0 FAAARO COCC[N@H+](C)C[C@@H]1CN(C(=O)c2cc(=O)n(C)c(=O)n2C)C[C@@H]1CO ZINC000091907349 482636362 /nfs/dbraw/zinc/63/63/62/482636362.db2.gz VIIGDJCCIAZBHU-CHWSQXEVSA-N 1 0 368.434 -1.657 50 0 FAAARO Cn1ncc(N2CCN(C(=O)[C@@H]3CCC[N@H+](CC(N)=O)C3)CC2)cc1=O ZINC000091915017 132204671 /nfs/dbraw/zinc/20/46/71/132204671.db2.gz KGWLZIQYOILIGM-CYBMUJFWSA-N 1 0 362.434 -1.374 50 0 FAAARO Cn1ncc(N2CCN(C(=O)[C@H]3CCC[N@H+](CC(N)=O)C3)CC2)cc1=O ZINC000091915018 132204793 /nfs/dbraw/zinc/20/47/93/132204793.db2.gz KGWLZIQYOILIGM-ZDUSSCGKSA-N 1 0 362.434 -1.374 50 0 FAAARO C[N@@H+]1CCN(C(=O)Cn2nccn2)C[C@@]12CCC(=O)N(CCO)CC2 ZINC000091965612 482635381 /nfs/dbraw/zinc/63/53/81/482635381.db2.gz IEUZBSVBXMCVFM-INIZCTEOSA-N 1 0 350.423 -1.204 50 0 FAAARO C[N@@H+]1CCN(C(=O)Cn2nccn2)C[C@]12CCC(=O)N(CCO)CC2 ZINC000091965613 209007822 /nfs/dbraw/zinc/00/78/22/209007822.db2.gz IEUZBSVBXMCVFM-MRXNPFEDSA-N 1 0 350.423 -1.204 50 0 FAAARO C[N@@H+]1C[C@H](NC(=O)c2ccc(S(=O)(=O)NCCO)cc2)C[C@H]1CO ZINC000091988472 482635402 /nfs/dbraw/zinc/63/54/02/482635402.db2.gz ROEYQADBUAXPNF-OLZOCXBDSA-N 1 0 357.432 -1.248 50 0 FAAARO Cc1nonc1OCCNC(=O)[C@H]1C[NH2+]C[C@H](C(=O)N2CCOCC2)C1 ZINC000092004191 209010703 /nfs/dbraw/zinc/01/07/03/209010703.db2.gz CDPOBJWHCROSNW-CHWSQXEVSA-N 1 0 367.406 -1.042 50 0 FAAARO CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(C(=O)C[C@H](O)C[NH3+])CC2 ZINC000092037002 482637560 /nfs/dbraw/zinc/63/75/60/482637560.db2.gz LHLPVCCRSSHQCD-NSHDSACASA-N 1 0 371.463 -1.245 50 0 FAAARO CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(C(=O)C[C@@H](O)C[NH3+])CC2 ZINC000092037003 482637460 /nfs/dbraw/zinc/63/74/60/482637460.db2.gz LHLPVCCRSSHQCD-LLVKDONJSA-N 1 0 371.463 -1.245 50 0 FAAARO COCC[N@H+](C)C[C@@H]1CN(C(=O)c2cn(C)c(=O)[nH]c2=O)C[C@@H]1CO ZINC000092038560 482637569 /nfs/dbraw/zinc/63/75/69/482637569.db2.gz HAMQKNGGODDZFA-VXGBXAGGSA-N 1 0 354.407 -1.668 50 0 FAAARO CN(C)c1nc2c(c(N3CCC(O)CC3)n1)CN(C(=O)[C@@H]([NH3+])CO)CC2 ZINC000095376596 132209130 /nfs/dbraw/zinc/20/91/30/132209130.db2.gz BXEJJGLMEXLWPM-ZDUSSCGKSA-N 1 0 364.450 -1.292 50 0 FAAARO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCN1C=N[C@H]2C(=O)N=C(N)N[C@@H]21 ZINC000095616575 483715507 /nfs/dbraw/zinc/71/55/07/483715507.db2.gz WOYMKPDUYXLKCX-UKKRHICBSA-N 1 0 356.383 -2.669 50 0 FAAARO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCN1C=N[C@@H]2C(=O)N=C(N)N[C@@H]21 ZINC000095616577 483715659 /nfs/dbraw/zinc/71/56/59/483715659.db2.gz WOYMKPDUYXLKCX-XWLWVQCSSA-N 1 0 356.383 -2.669 50 0 FAAARO Cn1cnnc1CCNC(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCOCC2)C1 ZINC000096130926 222036482 /nfs/dbraw/zinc/03/64/82/222036482.db2.gz JRAMQFFIKDNIIQ-OLZOCXBDSA-N 1 0 350.423 -1.442 50 0 FAAARO O=C(NCc1c[nH]c(=O)[nH]c1=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCOCC2)C1 ZINC000096149298 482647804 /nfs/dbraw/zinc/64/78/04/482647804.db2.gz OAMRSZAUZWQPNB-MNOVXSKESA-N 1 0 365.390 -2.236 50 0 FAAARO Nc1nnc(CCNC(=O)[C@H]2C[NH2+]C[C@H](C(=O)N3CCOCC3)C2)s1 ZINC000096180264 482648467 /nfs/dbraw/zinc/64/84/67/482648467.db2.gz UMIUZSOJVDNIQY-GHMZBOCLSA-N 1 0 368.463 -1.137 50 0 FAAARO O=C([C@H]1[C@@H]2C[NH2+]C[C@@H]21)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101931641 132234532 /nfs/dbraw/zinc/23/45/32/132234532.db2.gz RWGDBUHZUMESIW-MEBFFEOJSA-N 1 0 363.443 -1.244 50 0 FAAARO CN(C)CC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000102579963 209237085 /nfs/dbraw/zinc/23/70/85/209237085.db2.gz BRJPEYZVWNBAKC-JYKNGBAOSA-N 1 0 370.475 -2.150 50 0 FAAARO CN(C)C(=O)CN1CCN(C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000102671603 222304224 /nfs/dbraw/zinc/30/42/24/222304224.db2.gz CLNCJUZVBPDDRG-JYKNGBAOSA-N 1 0 370.475 -2.150 50 0 FAAARO Nc1nc2c(nc(N3CC[NH2+]CC3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000103168069 482768497 /nfs/dbraw/zinc/76/84/97/482768497.db2.gz RLUMDLMWJCRUQP-WOUKDFQISA-N 1 0 367.366 -3.277 50 0 FAAARO O=C(N[C@@H]1COCC[C@@H]1OCCO)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000218846198 222688923 /nfs/dbraw/zinc/68/89/23/222688923.db2.gz NSACOZGACCOZCS-CABCVRRESA-N 1 0 368.438 -1.921 50 0 FAAARO COC[C@@H]1[C@H](NC(=O)c2cn(CCN3CC[NH2+]CC3)nn2)[C@@H]2CCO[C@H]12 ZINC000219343334 482889946 /nfs/dbraw/zinc/88/99/46/482889946.db2.gz HQGWCOCVHIIYFG-XNISGKROSA-N 1 0 364.450 -1.037 50 0 FAAARO C[N@@H+]1CCN(C(=O)Cn2ncnn2)C[C@@]12CCC(=O)N(CCO)CC2 ZINC000219583956 790846391 /nfs/dbraw/zinc/84/63/91/790846391.db2.gz BZPQTMVLMFZSSY-HNNXBMFYSA-N 1 0 351.411 -1.809 50 0 FAAARO C[N@@H+]1CCN(C(=O)Cn2ncnn2)C[C@]12CCC(=O)N(CCO)CC2 ZINC000219584033 790846363 /nfs/dbraw/zinc/84/63/63/790846363.db2.gz BZPQTMVLMFZSSY-OAHLLOKOSA-N 1 0 351.411 -1.809 50 0 FAAARO Cn1c(=O)cc(C(=O)N[C@@H]2COCC[C@@H]2OCC[NH+](C)C)n(C)c1=O ZINC000223759261 482903784 /nfs/dbraw/zinc/90/37/84/482903784.db2.gz KKQQEARIMBXAMO-YPMHNXCESA-N 1 0 354.407 -1.451 50 0 FAAARO Cn1c(=O)[nH]cc(CC(=O)N[C@@H]2COCC[C@@H]2OCC[NH+](C)C)c1=O ZINC000223764663 482904553 /nfs/dbraw/zinc/90/45/53/482904553.db2.gz ZWTFFNWCCBFZSC-OLZOCXBDSA-N 1 0 354.407 -1.532 50 0 FAAARO O=c1[nH]cnc2c1nc(N1CC[NH2+]CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O ZINC000229499394 210176734 /nfs/dbraw/zinc/17/67/34/210176734.db2.gz BDPVKQAEONBPSN-OIORRXCASA-N 1 0 352.351 -2.859 50 0 FAAARO Nc1nc2c(nc(N3CC[NH2+]CC3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000238924258 210209781 /nfs/dbraw/zinc/20/97/81/210209781.db2.gz RLUMDLMWJCRUQP-IQEPQDSISA-N 1 0 367.366 -2.865 50 0 FAAARO Nc1nc2c(nc(N3CC[NH2+]CC3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000238924259 483389530 /nfs/dbraw/zinc/38/95/30/483389530.db2.gz RLUMDLMWJCRUQP-NNXMZFEESA-N 1 0 367.366 -2.865 50 0 FAAARO Cn1c(=O)cc(C(=O)N[C@@H]2CCN(Cc3ccccn3)C[C@H]2O)n(C)c1=O ZINC000244884126 482933106 /nfs/dbraw/zinc/93/31/06/482933106.db2.gz YFWBDZZZRGKQHU-UKRRQHHQSA-N 1 0 373.413 -1.156 50 0 FAAARO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCN1C=N[C@H]2C(=O)NC(=N)N[C@H]21 ZINC000252587236 483553737 /nfs/dbraw/zinc/55/37/37/483553737.db2.gz WOYMKPDUYXLKCX-MMWGEVLESA-N 1 0 356.383 -2.669 50 0 FAAARO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCN1C=N[C@@H]2C(=O)NC(=N)N[C@H]21 ZINC000252587237 483553879 /nfs/dbraw/zinc/55/38/79/483553879.db2.gz WOYMKPDUYXLKCX-NAKRPEOUSA-N 1 0 356.383 -2.669 50 0 FAAARO C[NH+](C)CC(=O)N1CCN(S(=O)(=O)CCCN2CCOCC2)CC1 ZINC000330730473 483115559 /nfs/dbraw/zinc/11/55/59/483115559.db2.gz IHHLQNKYMFLVSD-UHFFFAOYSA-N 1 0 362.496 -1.256 50 0 FAAARO Nc1nc(NCCO)cc(-c2cccc(C(=O)N[C@@H]3CC[NH2+]C[C@H]3O)c2)n1 ZINC000584892490 483781316 /nfs/dbraw/zinc/78/13/16/483781316.db2.gz YWSFVVPOBKMAID-UKRRQHHQSA-N 1 0 372.429 -0.996 50 0 FAAARO Cn1cc(S(=O)(=O)NCC[N@@H+]2CCC[C@@H](CO)C2)c(=O)n(C)c1=O ZINC000670448199 483723192 /nfs/dbraw/zinc/72/31/92/483723192.db2.gz ZADKDQFOUGMMGZ-LLVKDONJSA-N 1 0 360.436 -1.933 50 0 FAAARO Cn1cc(S(=O)(=O)NCC[N@@H+]2CCC[C@H](CO)C2)c(=O)n(C)c1=O ZINC000670448200 483723327 /nfs/dbraw/zinc/72/33/27/483723327.db2.gz ZADKDQFOUGMMGZ-NSHDSACASA-N 1 0 360.436 -1.933 50 0 FAAARO COCC[N@@H+]1CC[C@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000670466308 483724347 /nfs/dbraw/zinc/72/43/47/483724347.db2.gz LXMICWDVBXHTPM-LLVKDONJSA-N 1 0 360.436 -1.669 50 0 FAAARO COCC[N@@H+]1CC[C@@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000670466311 483724265 /nfs/dbraw/zinc/72/42/65/483724265.db2.gz LXMICWDVBXHTPM-NSHDSACASA-N 1 0 360.436 -1.669 50 0 FAAARO Cn1cc(S(=O)(=O)NCC[N@@H+]2CCCC[C@@H]2CO)c(=O)n(C)c1=O ZINC000670472389 483727717 /nfs/dbraw/zinc/72/77/17/483727717.db2.gz UCMFCRXABPWLGT-LLVKDONJSA-N 1 0 360.436 -1.791 50 0 FAAARO Cn1cc(S(=O)(=O)NCC[N@@H+]2CCCC[C@H]2CO)c(=O)n(C)c1=O ZINC000670472390 483727258 /nfs/dbraw/zinc/72/72/58/483727258.db2.gz UCMFCRXABPWLGT-NSHDSACASA-N 1 0 360.436 -1.791 50 0 FAAARO COCC[N@@H+]1CC[C@H](CN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000952964707 658866531 /nfs/dbraw/zinc/86/65/31/658866531.db2.gz PCGFSQDAROYDPI-GFCCVEGCSA-N 1 0 374.463 -1.327 50 0 FAAARO COCC[N@@H+]1CC[C@@H](CN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000952964712 658866862 /nfs/dbraw/zinc/86/68/62/658866862.db2.gz PCGFSQDAROYDPI-LBPRGKRZSA-N 1 0 374.463 -1.327 50 0 FAAARO