smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH+]1CCN(c2[nH]cc[nH+]2)CC1 150284540 538012473 /nfs/dbraw/zinc/01/24/73/538012473.db2.gz FRPSCPBZFICCLK-UHFFFAOYSA-N 2 2 192.266 0.718 20 30 ACEDLP C#CCC[NH2+][C@@H]1C[NH+]2CCC1CC2 69625421 573117819 /nfs/dbraw/zinc/11/78/19/573117819.db2.gz GJYQIJPTBYKVJQ-LLVKDONJSA-N 2 2 178.279 0.694 20 30 ACEDLP CCCCCCCNC(C[NH3+])C[NH3+] 308674717 573692239 /nfs/dbraw/zinc/69/22/39/573692239.db2.gz VVSDCUQBJBVETD-UHFFFAOYSA-N 2 2 187.331 0.832 20 30 ACEDLP CCCCCCC[NH2+]C(CN)C[NH3+] 308674717 573692242 /nfs/dbraw/zinc/69/22/42/573692242.db2.gz VVSDCUQBJBVETD-UHFFFAOYSA-N 2 2 187.331 0.832 20 30 ACEDLP C[C@@H]1C[N@@H+]([C@@H]2CC[C@H](C#N)C2)C[C@H]1[NH3+] 1246563281 765294156 /nfs/dbraw/zinc/29/41/56/765294156.db2.gz PVATWEHSYLHWRU-LMLFDSFASA-N 2 2 193.294 0.958 20 30 ACEDLP C[C@@H]1C[N@H+]([C@@H]2CC[C@H](C#N)C2)C[C@H]1[NH3+] 1246563281 765294164 /nfs/dbraw/zinc/29/41/64/765294164.db2.gz PVATWEHSYLHWRU-LMLFDSFASA-N 2 2 193.294 0.958 20 30 ACEDLP C[C@@H]1C[N@@H+]([C@@H]2CC[C@@H](C#N)C2)C[C@H]1[NH3+] 1246563280 765296557 /nfs/dbraw/zinc/29/65/57/765296557.db2.gz PVATWEHSYLHWRU-GWOFURMSSA-N 2 2 193.294 0.958 20 30 ACEDLP C[C@@H]1C[N@H+]([C@@H]2CC[C@@H](C#N)C2)C[C@H]1[NH3+] 1246563280 765296563 /nfs/dbraw/zinc/29/65/63/765296563.db2.gz PVATWEHSYLHWRU-GWOFURMSSA-N 2 2 193.294 0.958 20 30 ACEDLP C[C@@H]1C[N@@H+]([C@H]2CC[C@H](C#N)C2)C[C@H]1[NH3+] 1246563321 765297852 /nfs/dbraw/zinc/29/78/52/765297852.db2.gz PVATWEHSYLHWRU-VPOLOUISSA-N 2 2 193.294 0.958 20 30 ACEDLP C[C@@H]1C[N@H+]([C@H]2CC[C@H](C#N)C2)C[C@H]1[NH3+] 1246563321 765297863 /nfs/dbraw/zinc/29/78/63/765297863.db2.gz PVATWEHSYLHWRU-VPOLOUISSA-N 2 2 193.294 0.958 20 30 ACEDLP C[C@@H]1C[N@@H+]([C@H]2CC[C@@H](C#N)C2)C[C@H]1[NH3+] 1246563274 765298837 /nfs/dbraw/zinc/29/88/37/765298837.db2.gz PVATWEHSYLHWRU-CHWFTXMASA-N 2 2 193.294 0.958 20 30 ACEDLP C[C@@H]1C[N@H+]([C@H]2CC[C@@H](C#N)C2)C[C@H]1[NH3+] 1246563274 765298845 /nfs/dbraw/zinc/29/88/45/765298845.db2.gz PVATWEHSYLHWRU-CHWFTXMASA-N 2 2 193.294 0.958 20 30 ACEDLP CCNC(NC[C@@H]1CC[N@@H+]1C)=[NH+]CC 712331882 674006364 /nfs/dbraw/zinc/00/63/64/674006364.db2.gz AWXSTRWKSOEHHP-VIFPVBQESA-N 2 2 198.314 0.266 20 30 ACEDLP CCNC(NC[C@@H]1CC[N@H+]1C)=[NH+]CC 712331882 674006365 /nfs/dbraw/zinc/00/63/65/674006365.db2.gz AWXSTRWKSOEHHP-VIFPVBQESA-N 2 2 198.314 0.266 20 30 ACEDLP CCNC(NC[C@H]1CC[N@@H+]1C)=[NH+]CC 712331879 674006410 /nfs/dbraw/zinc/00/64/10/674006410.db2.gz AWXSTRWKSOEHHP-SECBINFHSA-N 2 2 198.314 0.266 20 30 ACEDLP CCNC(NC[C@H]1CC[N@H+]1C)=[NH+]CC 712331879 674006411 /nfs/dbraw/zinc/00/64/11/674006411.db2.gz AWXSTRWKSOEHHP-SECBINFHSA-N 2 2 198.314 0.266 20 30 ACEDLP C#CC[NH+]1[C@H]2CC[C@@H]1C[N@H+](C)CC2 717459615 674047775 /nfs/dbraw/zinc/04/77/75/674047775.db2.gz SNJXODNJZGYXOX-WDEREUQCSA-N 2 2 178.279 0.788 20 30 ACEDLP C#CC[NH+]1[C@H]2CC[C@@H]1C[N@@H+](C)CC2 717459615 674047778 /nfs/dbraw/zinc/04/77/78/674047778.db2.gz SNJXODNJZGYXOX-WDEREUQCSA-N 2 2 178.279 0.788 20 30 ACEDLP C#CC[N@@H+]1[C@H]2CC[C@@H]1C[NH+](C)CC2 717459615 674047780 /nfs/dbraw/zinc/04/77/80/674047780.db2.gz SNJXODNJZGYXOX-WDEREUQCSA-N 2 2 178.279 0.788 20 30 ACEDLP C#CC[N@H+]1[C@H]2CC[C@@H]1C[NH+](C)CC2 717459615 674047782 /nfs/dbraw/zinc/04/77/82/674047782.db2.gz SNJXODNJZGYXOX-WDEREUQCSA-N 2 2 178.279 0.788 20 30 ACEDLP C#C[C@@H](C)[NH2+]C[C@H](O)C[NH+]1CCCC1 166685554 1169277793 /nfs/dbraw/zinc/27/77/93/1169277793.db2.gz QFLSLDSGCUFPIX-MNOVXSKESA-N 2 2 196.294 0.054 20 30 ACEDLP C#C[C@@H](C)[NH2+]C[C@@H](O)C[NH+]1CCCC1 166685771 1169278639 /nfs/dbraw/zinc/27/86/39/1169278639.db2.gz QFLSLDSGCUFPIX-GHMZBOCLSA-N 2 2 196.294 0.054 20 30 ACEDLP C#C[C@H](C)[NH2+]C[C@H](O)C[NH+]1CCCC1 166685444 1169278788 /nfs/dbraw/zinc/27/87/88/1169278788.db2.gz QFLSLDSGCUFPIX-QWRGUYRKSA-N 2 2 196.294 0.054 20 30 ACEDLP C#C[C@H](C)[NH2+]C[C@@H](O)C[NH+]1CCCC1 166685667 1169279758 /nfs/dbraw/zinc/27/97/58/1169279758.db2.gz QFLSLDSGCUFPIX-WDEREUQCSA-N 2 2 196.294 0.054 20 30 ACEDLP CC#CC[NH2+]C[C@@H](O)C[NH+]1CCCC1 167822258 1169285411 /nfs/dbraw/zinc/28/54/11/1169285411.db2.gz NJJMWHFVUMIWGI-LLVKDONJSA-N 2 2 196.294 0.056 20 30 ACEDLP CC#CC[NH2+]C[C@H](O)C[NH+]1CCCC1 167822159 1169286428 /nfs/dbraw/zinc/28/64/28/1169286428.db2.gz NJJMWHFVUMIWGI-NSHDSACASA-N 2 2 196.294 0.056 20 30 ACEDLP C=C[C@@H](COC)[NH2+]C1CC[NH+](C)CC1 379592550 1169590640 /nfs/dbraw/zinc/59/06/40/1169590640.db2.gz ZBCKOPBRTNEWKK-JTQLQIEISA-N 2 2 198.310 0.871 20 30 ACEDLP C=C[C@H](COC)[NH2+]C1CC[NH+](C)CC1 379592551 1169590968 /nfs/dbraw/zinc/59/09/68/1169590968.db2.gz ZBCKOPBRTNEWKK-SNVBAGLBSA-N 2 2 198.310 0.871 20 30 ACEDLP CC#CC[NH2+]C[C@H](O)C[N@H+](C)C1CC1 389312459 1169638296 /nfs/dbraw/zinc/63/82/96/1169638296.db2.gz PERXUCCRXFQZAQ-NSHDSACASA-N 2 2 196.294 0.054 20 30 ACEDLP CC#CC[NH2+]C[C@H](O)C[N@@H+](C)C1CC1 389312459 1169638297 /nfs/dbraw/zinc/63/82/97/1169638297.db2.gz PERXUCCRXFQZAQ-NSHDSACASA-N 2 2 196.294 0.054 20 30 ACEDLP CC#CC[NH2+]C[C@@H](O)C[N@H+](C)C1CC1 389312451 1169639992 /nfs/dbraw/zinc/63/99/92/1169639992.db2.gz PERXUCCRXFQZAQ-LLVKDONJSA-N 2 2 196.294 0.054 20 30 ACEDLP CC#CC[NH2+]C[C@@H](O)C[N@@H+](C)C1CC1 389312451 1169639994 /nfs/dbraw/zinc/63/99/94/1169639994.db2.gz PERXUCCRXFQZAQ-LLVKDONJSA-N 2 2 196.294 0.054 20 30 ACEDLP C=C(C)[C@@H](CO)[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 1574830211 1170685091 /nfs/dbraw/zinc/68/50/91/1170685091.db2.gz DJWVISXGWYRRLR-OPRDCNLKSA-N 2 2 184.283 0.202 20 30 ACEDLP C=C(C)[C@@H](CO)[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 1574830211 1170685096 /nfs/dbraw/zinc/68/50/96/1170685096.db2.gz DJWVISXGWYRRLR-OPRDCNLKSA-N 2 2 184.283 0.202 20 30 ACEDLP C=C(C)[C@H](CO)[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 1574830207 1170685617 /nfs/dbraw/zinc/68/56/17/1170685617.db2.gz DJWVISXGWYRRLR-BBBLOLIVSA-N 2 2 184.283 0.202 20 30 ACEDLP C=C(C)[C@H](CO)[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 1574830207 1170685620 /nfs/dbraw/zinc/68/56/20/1170685620.db2.gz DJWVISXGWYRRLR-BBBLOLIVSA-N 2 2 184.283 0.202 20 30 ACEDLP C[C@@H](CC#N)[NH2+]C[C@@H]1C[NH2+]C[C@H]1C 1575915496 1170690882 /nfs/dbraw/zinc/69/08/82/1170690882.db2.gz RKCWYISGJXNRFC-UTLUCORTSA-N 2 2 181.283 0.734 20 30 ACEDLP C[C@@H]1C[NH2+]C[C@H]1C[NH2+][C@H](C)CC#N 1575915494 1170691199 /nfs/dbraw/zinc/69/11/99/1170691199.db2.gz RKCWYISGJXNRFC-BBBLOLIVSA-N 2 2 181.283 0.734 20 30 ACEDLP C[C@@H]1C[NH2+]C[C@H]1[NH2+][C@H]1CC[C@H](C#N)C1 1579467437 1170736787 /nfs/dbraw/zinc/73/67/87/1170736787.db2.gz FHZPFKHGRGAVRV-VPOLOUISSA-N 2 2 193.294 0.876 20 30 ACEDLP C[C@@H]1C[NH2+]C[C@H]1[NH2+][C@@H]1CC[C@H](C#N)C1 1579467436 1170737102 /nfs/dbraw/zinc/73/71/02/1170737102.db2.gz FHZPFKHGRGAVRV-LMLFDSFASA-N 2 2 193.294 0.876 20 30 ACEDLP C[C@@H]1C[NH2+]C[C@H]1[NH2+][C@H]1CC[C@@H](C#N)C1 1579467434 1170737137 /nfs/dbraw/zinc/73/71/37/1170737137.db2.gz FHZPFKHGRGAVRV-CHWFTXMASA-N 2 2 193.294 0.876 20 30 ACEDLP C[C@@H]1C[NH2+]C[C@H]1[NH2+][C@@H]1CC[C@@H](C#N)C1 1579467435 1170737426 /nfs/dbraw/zinc/73/74/26/1170737426.db2.gz FHZPFKHGRGAVRV-GWOFURMSSA-N 2 2 193.294 0.876 20 30 ACEDLP C[C@@H](C#N)C[NH2+]C[C@@H]1CCC[NH2+]C1 87647119 572645934 /nfs/dbraw/zinc/64/59/34/572645934.db2.gz LSSIIYVIROJEOM-VHSXEESVSA-N 2 2 181.283 0.735 20 30 ACEDLP C[C@H](C#N)C[NH2+]C[C@@H]1CCC[NH2+]C1 87647117 572646021 /nfs/dbraw/zinc/64/60/21/572646021.db2.gz LSSIIYVIROJEOM-NXEZZACHSA-N 2 2 181.283 0.735 20 30 ACEDLP C=CC[C@@H](CO)C[NH2+]Cc1c[nH+]c[nH]1 308513907 573187523 /nfs/dbraw/zinc/18/75/23/573187523.db2.gz LWRBUOYJELRXLA-SECBINFHSA-N 2 2 195.266 0.684 20 30 ACEDLP C=CC[C@H](CO)C[NH2+]Cc1c[nH+]c[nH]1 308513908 573189609 /nfs/dbraw/zinc/18/96/09/573189609.db2.gz LWRBUOYJELRXLA-VIFPVBQESA-N 2 2 195.266 0.684 20 30 ACEDLP C[C@H](C#N)OCC[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 308561345 573358020 /nfs/dbraw/zinc/35/80/20/573358020.db2.gz WDAYEDJZAHTVHR-OPRDCNLKSA-N 2 2 197.282 0.194 20 30 ACEDLP C[C@H](C#N)OCC[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 308561345 573358021 /nfs/dbraw/zinc/35/80/21/573358021.db2.gz WDAYEDJZAHTVHR-OPRDCNLKSA-N 2 2 197.282 0.194 20 30 ACEDLP C#C[C@@H](C)[NH2+]C[C@@H](O)C[N@H+](C)C1CC1 308711554 573766769 /nfs/dbraw/zinc/76/67/69/573766769.db2.gz YZWPACFQZSCKBS-MWLCHTKSSA-N 2 2 196.294 0.053 20 30 ACEDLP C#C[C@@H](C)[NH2+]C[C@@H](O)C[N@@H+](C)C1CC1 308711554 573766773 /nfs/dbraw/zinc/76/67/73/573766773.db2.gz YZWPACFQZSCKBS-MWLCHTKSSA-N 2 2 196.294 0.053 20 30 ACEDLP C=CC[NH2+]Cc1c[nH+]c(N(C)C)n1C 69717944 486776004 /nfs/dbraw/zinc/77/60/04/486776004.db2.gz SROVHKRVZARXIE-UHFFFAOYSA-N 2 2 194.282 0.762 20 30 ACEDLP C=CC[N@@H+](C)CC(C)(C)[NH3+] 84426363 486861560 /nfs/dbraw/zinc/86/15/60/486861560.db2.gz VEFRXCBDBALKRA-UHFFFAOYSA-N 2 2 142.246 0.842 20 30 ACEDLP C=CC[N@H+](C)CC(C)(C)[NH3+] 84426363 486861563 /nfs/dbraw/zinc/86/15/63/486861563.db2.gz VEFRXCBDBALKRA-UHFFFAOYSA-N 2 2 142.246 0.842 20 30 ACEDLP C=CCC[N@@H+]1CCO[C@@H](C[NH3+])C1 159507609 486973599 /nfs/dbraw/zinc/97/35/99/486973599.db2.gz MSVNZEAEGDBJBN-VIFPVBQESA-N 2 2 170.256 0.222 20 30 ACEDLP C=CCC[N@H+]1CCO[C@@H](C[NH3+])C1 159507609 486973604 /nfs/dbraw/zinc/97/36/04/486973604.db2.gz MSVNZEAEGDBJBN-VIFPVBQESA-N 2 2 170.256 0.222 20 30 ACEDLP C=CCC[N@@H+]1CCO[C@H](C[NH3+])C1 159507463 486973989 /nfs/dbraw/zinc/97/39/89/486973989.db2.gz MSVNZEAEGDBJBN-SECBINFHSA-N 2 2 170.256 0.222 20 30 ACEDLP C=CCC[N@H+]1CCO[C@H](C[NH3+])C1 159507463 486973995 /nfs/dbraw/zinc/97/39/95/486973995.db2.gz MSVNZEAEGDBJBN-SECBINFHSA-N 2 2 170.256 0.222 20 30 ACEDLP C=CCC[NH2+][C@@H](C)C[C@@H]1COCC[NH2+]1 168565313 487002748 /nfs/dbraw/zinc/00/27/48/487002748.db2.gz IFWCRJKRDWWEOO-WDEREUQCSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCC[NH2+][C@@H](C)C[C@H]1COCC[NH2+]1 168565505 487002826 /nfs/dbraw/zinc/00/28/26/487002826.db2.gz IFWCRJKRDWWEOO-QWRGUYRKSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCC[NH2+][C@H](C)C[C@@H]1COCC[NH2+]1 168565411 487003136 /nfs/dbraw/zinc/00/31/36/487003136.db2.gz IFWCRJKRDWWEOO-GHMZBOCLSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCC[NH2+][C@H](C)C[C@H]1COCC[NH2+]1 168565592 487003275 /nfs/dbraw/zinc/00/32/75/487003275.db2.gz IFWCRJKRDWWEOO-MNOVXSKESA-N 2 2 198.310 0.919 20 30 ACEDLP C=CC[NH+](C)CC(O)C[N@H+](C)CC=C 683670117 487093509 /nfs/dbraw/zinc/09/35/09/487093509.db2.gz LHZSUCVHQXWESZ-UHFFFAOYSA-N 2 2 198.310 0.583 20 30 ACEDLP C=CC[NH+](C)CC(O)C[N@@H+](C)CC=C 683670117 487093515 /nfs/dbraw/zinc/09/35/15/487093515.db2.gz LHZSUCVHQXWESZ-UHFFFAOYSA-N 2 2 198.310 0.583 20 30 ACEDLP C=CC[N@@H+](CCOC)CC(C)(C)[NH3+] 234680651 487098743 /nfs/dbraw/zinc/09/87/43/487098743.db2.gz GRDVNXMZEQFNKK-UHFFFAOYSA-N 2 2 186.299 0.858 20 30 ACEDLP C=CC[N@H+](CCOC)CC(C)(C)[NH3+] 234680651 487098749 /nfs/dbraw/zinc/09/87/49/487098749.db2.gz GRDVNXMZEQFNKK-UHFFFAOYSA-N 2 2 186.299 0.858 20 30 ACEDLP C=CC[N@@H+](C)C[C@@H](O)C[NH+](C)C1CC1 685574028 487147493 /nfs/dbraw/zinc/14/74/93/487147493.db2.gz IRYYLIXMPXILDR-LLVKDONJSA-N 2 2 198.310 0.559 20 30 ACEDLP C=CC[N@H+](C)C[C@@H](O)C[NH+](C)C1CC1 685574028 487147496 /nfs/dbraw/zinc/14/74/96/487147496.db2.gz IRYYLIXMPXILDR-LLVKDONJSA-N 2 2 198.310 0.559 20 30 ACEDLP C=CC[NH+](C)C[C@@H](O)C[N@H+](C)C1CC1 685574028 487147501 /nfs/dbraw/zinc/14/75/01/487147501.db2.gz IRYYLIXMPXILDR-LLVKDONJSA-N 2 2 198.310 0.559 20 30 ACEDLP C=CC[NH+](C)C[C@@H](O)C[N@@H+](C)C1CC1 685574028 487147505 /nfs/dbraw/zinc/14/75/05/487147505.db2.gz IRYYLIXMPXILDR-LLVKDONJSA-N 2 2 198.310 0.559 20 30 ACEDLP C=CC[N@@H+](C)C[C@H](O)C[NH+](C)C1CC1 685574029 487147632 /nfs/dbraw/zinc/14/76/32/487147632.db2.gz IRYYLIXMPXILDR-NSHDSACASA-N 2 2 198.310 0.559 20 30 ACEDLP C=CC[N@H+](C)C[C@H](O)C[NH+](C)C1CC1 685574029 487147634 /nfs/dbraw/zinc/14/76/34/487147634.db2.gz IRYYLIXMPXILDR-NSHDSACASA-N 2 2 198.310 0.559 20 30 ACEDLP C=CC[NH+](C)C[C@H](O)C[N@H+](C)C1CC1 685574029 487147635 /nfs/dbraw/zinc/14/76/35/487147635.db2.gz IRYYLIXMPXILDR-NSHDSACASA-N 2 2 198.310 0.559 20 30 ACEDLP C=CC[NH+](C)C[C@H](O)C[N@@H+](C)C1CC1 685574029 487147637 /nfs/dbraw/zinc/14/76/37/487147637.db2.gz IRYYLIXMPXILDR-NSHDSACASA-N 2 2 198.310 0.559 20 30 ACEDLP C=C[C@H](CO)[NH2+]C1CC[NH+](C)CC1 308262962 487198126 /nfs/dbraw/zinc/19/81/26/487198126.db2.gz NRJROTSDNJGVPQ-SECBINFHSA-N 2 2 184.283 0.217 20 30 ACEDLP C=C[C@H](CO)[NH2+]C1CC[NH+](CC)CC1 308602817 487204391 /nfs/dbraw/zinc/20/43/91/487204391.db2.gz OTKOAFTYOHGABJ-SNVBAGLBSA-N 2 2 198.310 0.607 20 30 ACEDLP C=C[C@H](CO)[NH2+][C@H]1CC[N@H+](C)[C@@H](C)C1 389287681 487263488 /nfs/dbraw/zinc/26/34/88/487263488.db2.gz WXFYPUBTXZBFEN-AXFHLTTASA-N 2 2 198.310 0.606 20 30 ACEDLP C=C[C@H](CO)[NH2+][C@H]1CC[N@@H+](C)[C@@H](C)C1 389287681 487263492 /nfs/dbraw/zinc/26/34/92/487263492.db2.gz WXFYPUBTXZBFEN-AXFHLTTASA-N 2 2 198.310 0.606 20 30 ACEDLP C=C[C@H](CO)[NH2+][C@H]1CC[N@H+](C)[C@H](C)C1 389287684 487263530 /nfs/dbraw/zinc/26/35/30/487263530.db2.gz WXFYPUBTXZBFEN-MXWKQRLJSA-N 2 2 198.310 0.606 20 30 ACEDLP C=C[C@H](CO)[NH2+][C@H]1CC[N@@H+](C)[C@H](C)C1 389287684 487263533 /nfs/dbraw/zinc/26/35/33/487263533.db2.gz WXFYPUBTXZBFEN-MXWKQRLJSA-N 2 2 198.310 0.606 20 30 ACEDLP C=C[C@H](CO)[NH2+][C@@H]1CC[N@H+](C)[C@H](C)C1 389287682 487263580 /nfs/dbraw/zinc/26/35/80/487263580.db2.gz WXFYPUBTXZBFEN-GMTAPVOTSA-N 2 2 198.310 0.606 20 30 ACEDLP C=C[C@H](CO)[NH2+][C@@H]1CC[N@@H+](C)[C@H](C)C1 389287682 487263584 /nfs/dbraw/zinc/26/35/84/487263584.db2.gz WXFYPUBTXZBFEN-GMTAPVOTSA-N 2 2 198.310 0.606 20 30 ACEDLP C=C[C@H](CO)[NH2+][C@@H]1CC[N@H+](C)[C@@H](C)C1 389287683 487263681 /nfs/dbraw/zinc/26/36/81/487263681.db2.gz WXFYPUBTXZBFEN-HBNTYKKESA-N 2 2 198.310 0.606 20 30 ACEDLP C=C[C@H](CO)[NH2+][C@@H]1CC[N@@H+](C)[C@@H](C)C1 389287683 487263683 /nfs/dbraw/zinc/26/36/83/487263683.db2.gz WXFYPUBTXZBFEN-HBNTYKKESA-N 2 2 198.310 0.606 20 30 ACEDLP C=CCC[C@@H](C)[NH2+]C[C@@H]1C[NH2+]CCO1 667037261 487353469 /nfs/dbraw/zinc/35/34/69/487353469.db2.gz KVUMAOWLEFIFSD-MNOVXSKESA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCC[C@@H](C)[NH2+]C[C@H]1C[NH2+]CCO1 667037260 487353506 /nfs/dbraw/zinc/35/35/06/487353506.db2.gz KVUMAOWLEFIFSD-GHMZBOCLSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCC[C@H](C)[NH2+]C[C@@H]1C[NH2+]CCO1 667037262 487353512 /nfs/dbraw/zinc/35/35/12/487353512.db2.gz KVUMAOWLEFIFSD-QWRGUYRKSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCC[C@H](C)[NH2+]C[C@H]1C[NH2+]CCO1 667037263 487353520 /nfs/dbraw/zinc/35/35/20/487353520.db2.gz KVUMAOWLEFIFSD-WDEREUQCSA-N 2 2 198.310 0.919 20 30 ACEDLP N#C[C@H]1CCC[N@H+](C[C@H]2CC[NH2+]C2)C1 903563894 582626229 /nfs/dbraw/zinc/62/62/29/582626229.db2.gz LVERZKPVFYKNIB-MNOVXSKESA-N 2 2 193.294 0.831 20 30 ACEDLP N#C[C@H]1CCC[N@@H+](C[C@H]2CC[NH2+]C2)C1 903563894 582626231 /nfs/dbraw/zinc/62/62/31/582626231.db2.gz LVERZKPVFYKNIB-MNOVXSKESA-N 2 2 193.294 0.831 20 30 ACEDLP N#C[C@H]1CCC[N@@H+](CCOCC[NH3+])C1 903563486 582626276 /nfs/dbraw/zinc/62/62/76/582626276.db2.gz FDCMUQXUSNQWKT-SNVBAGLBSA-N 2 2 197.282 0.197 20 30 ACEDLP N#C[C@H]1CCC[N@H+](CCOCC[NH3+])C1 903563486 582626279 /nfs/dbraw/zinc/62/62/79/582626279.db2.gz FDCMUQXUSNQWKT-SNVBAGLBSA-N 2 2 197.282 0.197 20 30 ACEDLP N#C[C@@H]1CCC[N@H+](C[C@H]2CC[NH2+]C2)C1 903563896 582626432 /nfs/dbraw/zinc/62/64/32/582626432.db2.gz LVERZKPVFYKNIB-QWRGUYRKSA-N 2 2 193.294 0.831 20 30 ACEDLP N#C[C@@H]1CCC[N@@H+](C[C@H]2CC[NH2+]C2)C1 903563896 582626433 /nfs/dbraw/zinc/62/64/33/582626433.db2.gz LVERZKPVFYKNIB-QWRGUYRKSA-N 2 2 193.294 0.831 20 30 ACEDLP N#C[C@@H]1CCC[N@H+](C[C@@H]2CC[NH2+]C2)C1 903563897 582626514 /nfs/dbraw/zinc/62/65/14/582626514.db2.gz LVERZKPVFYKNIB-WDEREUQCSA-N 2 2 193.294 0.831 20 30 ACEDLP N#C[C@@H]1CCC[N@@H+](C[C@@H]2CC[NH2+]C2)C1 903563897 582626516 /nfs/dbraw/zinc/62/65/16/582626516.db2.gz LVERZKPVFYKNIB-WDEREUQCSA-N 2 2 193.294 0.831 20 30 ACEDLP N#C[C@@H]1CCC[N@@H+](CCOCC[NH3+])C1 903563485 582626619 /nfs/dbraw/zinc/62/66/19/582626619.db2.gz FDCMUQXUSNQWKT-JTQLQIEISA-N 2 2 197.282 0.197 20 30 ACEDLP N#C[C@@H]1CCC[N@H+](CCOCC[NH3+])C1 903563485 582626622 /nfs/dbraw/zinc/62/66/22/582626622.db2.gz FDCMUQXUSNQWKT-JTQLQIEISA-N 2 2 197.282 0.197 20 30 ACEDLP N#C[C@H]1CCC[N@H+](C[C@@H]2CC[NH2+]C2)C1 903563869 582626745 /nfs/dbraw/zinc/62/67/45/582626745.db2.gz LVERZKPVFYKNIB-GHMZBOCLSA-N 2 2 193.294 0.831 20 30 ACEDLP N#C[C@H]1CCC[N@@H+](C[C@@H]2CC[NH2+]C2)C1 903563869 582626747 /nfs/dbraw/zinc/62/67/47/582626747.db2.gz LVERZKPVFYKNIB-GHMZBOCLSA-N 2 2 193.294 0.831 20 30 ACEDLP N#Cc1ccc(C[NH2+]CC2([NH3+])CC2)o1 904442061 582638464 /nfs/dbraw/zinc/63/84/64/582638464.db2.gz CNONEFYYALAZKX-UHFFFAOYSA-N 2 2 191.234 0.732 20 30 ACEDLP N#Cc1ccc(C[NH2+][C@H]2C[C@H]([NH3+])C2)o1 906518450 582655582 /nfs/dbraw/zinc/65/55/82/582655582.db2.gz NXENDBSRZPEZJF-ZKCHVHJHSA-N 2 2 191.234 0.731 20 30 ACEDLP C#C[C@@H](C)[N@H+](C)CCc1c[nH+]cn1C 838972396 582723234 /nfs/dbraw/zinc/72/32/34/582723234.db2.gz VLCATUJCSCGMCN-SNVBAGLBSA-N 2 2 191.278 0.916 20 30 ACEDLP C#C[C@@H](C)[N@@H+](C)CCc1c[nH+]cn1C 838972396 582723236 /nfs/dbraw/zinc/72/32/36/582723236.db2.gz VLCATUJCSCGMCN-SNVBAGLBSA-N 2 2 191.278 0.916 20 30 ACEDLP C#C[C@H](C)[N@H+](C)CCc1c[nH+]cn1C 838972395 582723632 /nfs/dbraw/zinc/72/36/32/582723632.db2.gz VLCATUJCSCGMCN-JTQLQIEISA-N 2 2 191.278 0.916 20 30 ACEDLP C#C[C@H](C)[N@@H+](C)CCc1c[nH+]cn1C 838972395 582723635 /nfs/dbraw/zinc/72/36/35/582723635.db2.gz VLCATUJCSCGMCN-JTQLQIEISA-N 2 2 191.278 0.916 20 30 ACEDLP C#CC[N@@H+]1CC[C@H](c2[nH+]ccn2C)C1 757642882 582797493 /nfs/dbraw/zinc/79/74/93/582797493.db2.gz OPGUXXAQKCIGKH-JTQLQIEISA-N 2 2 189.262 0.843 20 30 ACEDLP C#CC[N@@H+]1CC[C@@H](c2[nH+]ccn2C)C1 757642883 582797584 /nfs/dbraw/zinc/79/75/84/582797584.db2.gz OPGUXXAQKCIGKH-SNVBAGLBSA-N 2 2 189.262 0.843 20 30 ACEDLP C#CC[N@H+](CCn1cc[nH+]c1)C1CC1 763956447 582821246 /nfs/dbraw/zinc/82/12/46/582821246.db2.gz ODMYLAHGRFOQRS-UHFFFAOYSA-N 2 2 189.262 0.981 20 30 ACEDLP C#CC[N@@H+](CCn1cc[nH+]c1)C1CC1 763956447 582821249 /nfs/dbraw/zinc/82/12/49/582821249.db2.gz ODMYLAHGRFOQRS-UHFFFAOYSA-N 2 2 189.262 0.981 20 30 ACEDLP C#CC[N@H+](CC)CCn1cc[nH+]c1 766251535 582827909 /nfs/dbraw/zinc/82/79/09/582827909.db2.gz USAPWKHQFQMAFP-UHFFFAOYSA-N 2 2 177.251 0.838 20 30 ACEDLP C#CC[N@@H+](CC)CCn1cc[nH+]c1 766251535 582827912 /nfs/dbraw/zinc/82/79/12/582827912.db2.gz USAPWKHQFQMAFP-UHFFFAOYSA-N 2 2 177.251 0.838 20 30 ACEDLP C=CC[N@@H+](C)C[C@H](O)C[NH+]1CCCC1 778167933 582868605 /nfs/dbraw/zinc/86/86/05/582868605.db2.gz VCSKSJWDDXARQK-NSHDSACASA-N 2 2 198.310 0.561 20 30 ACEDLP C=CC[N@H+](C)C[C@H](O)C[NH+]1CCCC1 778167933 582868606 /nfs/dbraw/zinc/86/86/06/582868606.db2.gz VCSKSJWDDXARQK-NSHDSACASA-N 2 2 198.310 0.561 20 30 ACEDLP C=CC[N@@H+](C)C[C@@H](O)C[NH+]1CCCC1 778167932 582868932 /nfs/dbraw/zinc/86/89/32/582868932.db2.gz VCSKSJWDDXARQK-LLVKDONJSA-N 2 2 198.310 0.561 20 30 ACEDLP C=CC[N@H+](C)C[C@@H](O)C[NH+]1CCCC1 778167932 582868933 /nfs/dbraw/zinc/86/89/33/582868933.db2.gz VCSKSJWDDXARQK-LLVKDONJSA-N 2 2 198.310 0.561 20 30 ACEDLP C#CC[NH+]1CCN(c2[nH]cc[nH+]2)CC1 788005261 582902008 /nfs/dbraw/zinc/90/20/08/582902008.db2.gz VNIPSYOIIDKYHK-UHFFFAOYSA-N 2 2 190.250 0.165 20 30 ACEDLP C#CC[N@@H+](C)C[C@@H](O)C[NH+]1CCCC1 792305645 582916404 /nfs/dbraw/zinc/91/64/04/582916404.db2.gz MMNBRUHVPDYEEC-LLVKDONJSA-N 2 2 196.294 0.008 20 30 ACEDLP C#CC[N@H+](C)C[C@@H](O)C[NH+]1CCCC1 792305645 582916409 /nfs/dbraw/zinc/91/64/09/582916409.db2.gz MMNBRUHVPDYEEC-LLVKDONJSA-N 2 2 196.294 0.008 20 30 ACEDLP C#CC[N@@H+](C)C[C@H](O)C[NH+]1CCCC1 792305647 582917004 /nfs/dbraw/zinc/91/70/04/582917004.db2.gz MMNBRUHVPDYEEC-NSHDSACASA-N 2 2 196.294 0.008 20 30 ACEDLP C#CC[N@H+](C)C[C@H](O)C[NH+]1CCCC1 792305647 582917006 /nfs/dbraw/zinc/91/70/06/582917006.db2.gz MMNBRUHVPDYEEC-NSHDSACASA-N 2 2 196.294 0.008 20 30 ACEDLP C#CC[N@@H+](C)C[C@@H](O)C[NH+](C)C1CC1 809987189 582964122 /nfs/dbraw/zinc/96/41/22/582964122.db2.gz VSLQKORTMXDXTQ-LLVKDONJSA-N 2 2 196.294 0.007 20 30 ACEDLP C#CC[N@H+](C)C[C@@H](O)C[NH+](C)C1CC1 809987189 582964127 /nfs/dbraw/zinc/96/41/27/582964127.db2.gz VSLQKORTMXDXTQ-LLVKDONJSA-N 2 2 196.294 0.007 20 30 ACEDLP C#CC[NH+](C)C[C@@H](O)C[N@H+](C)C1CC1 809987189 582964129 /nfs/dbraw/zinc/96/41/29/582964129.db2.gz VSLQKORTMXDXTQ-LLVKDONJSA-N 2 2 196.294 0.007 20 30 ACEDLP C#CC[NH+](C)C[C@@H](O)C[N@@H+](C)C1CC1 809987189 582964132 /nfs/dbraw/zinc/96/41/32/582964132.db2.gz VSLQKORTMXDXTQ-LLVKDONJSA-N 2 2 196.294 0.007 20 30 ACEDLP C#CC[N@@H+](C)C[C@H](O)C[NH+](C)C1CC1 809987190 582964295 /nfs/dbraw/zinc/96/42/95/582964295.db2.gz VSLQKORTMXDXTQ-NSHDSACASA-N 2 2 196.294 0.007 20 30 ACEDLP C#CC[N@H+](C)C[C@H](O)C[NH+](C)C1CC1 809987190 582964298 /nfs/dbraw/zinc/96/42/98/582964298.db2.gz VSLQKORTMXDXTQ-NSHDSACASA-N 2 2 196.294 0.007 20 30 ACEDLP C#CC[NH+](C)C[C@H](O)C[N@H+](C)C1CC1 809987190 582964301 /nfs/dbraw/zinc/96/43/01/582964301.db2.gz VSLQKORTMXDXTQ-NSHDSACASA-N 2 2 196.294 0.007 20 30 ACEDLP C#CC[NH+](C)C[C@H](O)C[N@@H+](C)C1CC1 809987190 582964305 /nfs/dbraw/zinc/96/43/05/582964305.db2.gz VSLQKORTMXDXTQ-NSHDSACASA-N 2 2 196.294 0.007 20 30 ACEDLP C#CC[NH+](CC)C[C@H](O)C[N@@H+](C)CC 821387968 583028998 /nfs/dbraw/zinc/02/89/98/583028998.db2.gz ZTQYHTIRWLKVNP-LLVKDONJSA-N 2 2 198.310 0.254 20 30 ACEDLP C#CC[NH+](CC)C[C@H](O)C[N@H+](C)CC 821387968 583029000 /nfs/dbraw/zinc/02/90/00/583029000.db2.gz ZTQYHTIRWLKVNP-LLVKDONJSA-N 2 2 198.310 0.254 20 30 ACEDLP C#CC[N@@H+](CC)C[C@H](O)C[NH+](C)CC 821387968 583029002 /nfs/dbraw/zinc/02/90/02/583029002.db2.gz ZTQYHTIRWLKVNP-LLVKDONJSA-N 2 2 198.310 0.254 20 30 ACEDLP C#CC[N@H+](CC)C[C@H](O)C[NH+](C)CC 821387968 583029004 /nfs/dbraw/zinc/02/90/04/583029004.db2.gz ZTQYHTIRWLKVNP-LLVKDONJSA-N 2 2 198.310 0.254 20 30 ACEDLP C#CC[NH+](CC)C[C@@H](O)C[N@@H+](C)CC 821387969 583029042 /nfs/dbraw/zinc/02/90/42/583029042.db2.gz ZTQYHTIRWLKVNP-NSHDSACASA-N 2 2 198.310 0.254 20 30 ACEDLP C#CC[NH+](CC)C[C@@H](O)C[N@H+](C)CC 821387969 583029046 /nfs/dbraw/zinc/02/90/46/583029046.db2.gz ZTQYHTIRWLKVNP-NSHDSACASA-N 2 2 198.310 0.254 20 30 ACEDLP C#CC[N@@H+](CC)C[C@@H](O)C[NH+](C)CC 821387969 583029051 /nfs/dbraw/zinc/02/90/51/583029051.db2.gz ZTQYHTIRWLKVNP-NSHDSACASA-N 2 2 198.310 0.254 20 30 ACEDLP C#CC[N@H+](CC)C[C@@H](O)C[NH+](C)CC 821387969 583029052 /nfs/dbraw/zinc/02/90/52/583029052.db2.gz ZTQYHTIRWLKVNP-NSHDSACASA-N 2 2 198.310 0.254 20 30 ACEDLP C=CCNC(=[NH2+])NCCn1cc[nH+]c1 848981450 583171481 /nfs/dbraw/zinc/17/14/81/583171481.db2.gz ZHFHTBHAMAKWOV-UHFFFAOYSA-N 2 2 193.254 0.183 20 30 ACEDLP C=CCNC(=[NH2+])NCc1c[nH+]cn1C 849029519 583176970 /nfs/dbraw/zinc/17/69/70/583176970.db2.gz ZEDFPEKELKXJLL-UHFFFAOYSA-N 2 2 193.254 0.220 20 30 ACEDLP C#CCC[N@@H+]1CCc2[nH+]c[nH]c2C1 859306043 583278375 /nfs/dbraw/zinc/27/83/75/583278375.db2.gz QITZPAWZIVSMGB-UHFFFAOYSA-N 2 2 175.235 0.791 20 30 ACEDLP C#CCC[N@H+]1CCc2[nH+]c[nH]c2C1 859306043 583278377 /nfs/dbraw/zinc/27/83/77/583278377.db2.gz QITZPAWZIVSMGB-UHFFFAOYSA-N 2 2 175.235 0.791 20 30 ACEDLP C[C@@H](C[NH3+])[NH2+]Cc1ccc(C#N)o1 863642126 583311730 /nfs/dbraw/zinc/31/17/30/583311730.db2.gz RJTFMBWRZYSFGV-ZETCQYMHSA-N 2 2 179.223 0.588 20 30 ACEDLP C[NH+]1CCC(C=[NH+]n2ccnn2)CC1 872379703 583365919 /nfs/dbraw/zinc/36/59/19/583365919.db2.gz IWFPHFPGWGGFBP-UHFFFAOYSA-N 2 2 193.254 0.454 20 30 ACEDLP C=C[C@@H]1OCC[C@H]1[NH2+]Cc1c[nH+]c[nH]1 878676081 583413503 /nfs/dbraw/zinc/41/35/03/583413503.db2.gz NZMMQUCIALDIRX-ZJUUUORDSA-N 2 2 193.250 0.843 20 30 ACEDLP C[C@@H](C[NH3+])[NH2+]Cc1cccc(C#N)c1 235138643 697706915 /nfs/dbraw/zinc/70/69/15/697706915.db2.gz DUOXZLOYQONOTE-VIFPVBQESA-N 2 2 189.262 0.995 20 30 ACEDLP C=CCCC[N@H+](CC[NH3+])CCO 379357803 697839094 /nfs/dbraw/zinc/83/90/94/697839094.db2.gz SSBVTUNGHVFFGI-UHFFFAOYSA-N 2 2 172.272 0.206 20 30 ACEDLP C=CCCC[N@@H+](CC[NH3+])CCO 379357803 697839097 /nfs/dbraw/zinc/83/90/97/697839097.db2.gz SSBVTUNGHVFFGI-UHFFFAOYSA-N 2 2 172.272 0.206 20 30 ACEDLP C#CC[N@H+](C)CCCn1cc[nH+]c1 379388176 697863702 /nfs/dbraw/zinc/86/37/02/697863702.db2.gz JAAAZZVNOKKHEK-UHFFFAOYSA-N 2 2 177.251 0.838 20 30 ACEDLP C#CC[N@@H+](C)CCCn1cc[nH+]c1 379388176 697863705 /nfs/dbraw/zinc/86/37/05/697863705.db2.gz JAAAZZVNOKKHEK-UHFFFAOYSA-N 2 2 177.251 0.838 20 30 ACEDLP CNC(NCCCn1cc[nH+]c1)=[NH+]C 386551019 697936020 /nfs/dbraw/zinc/93/60/20/697936020.db2.gz GXSKZGGVZSTWQF-UHFFFAOYSA-N 2 2 195.270 0.068 20 30 ACEDLP C[NH+](C)[C@H]1[C@@H]2C[N@@H+](CCCC#N)C[C@@H]21 394971437 698032548 /nfs/dbraw/zinc/03/25/48/698032548.db2.gz SAOQXVUSRGKTEF-URLYPYJESA-N 2 2 193.294 0.782 20 30 ACEDLP C[NH+](C)[C@H]1[C@@H]2C[N@H+](CCCC#N)C[C@@H]21 394971437 698032551 /nfs/dbraw/zinc/03/25/51/698032551.db2.gz SAOQXVUSRGKTEF-URLYPYJESA-N 2 2 193.294 0.782 20 30 ACEDLP C=CCOCC[NH2+][C@@H]1CCC[NH2+][C@@H]1C 396722518 698037130 /nfs/dbraw/zinc/03/71/30/698037130.db2.gz WSYWTIGUKGZFEA-GHMZBOCLSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCOCC[NH2+][C@H]1CCC[NH2+][C@@H]1C 396722519 698037678 /nfs/dbraw/zinc/03/76/78/698037678.db2.gz WSYWTIGUKGZFEA-MNOVXSKESA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCOCC[NH2+][C@H]1CCC[NH2+][C@H]1C 396722520 698037741 /nfs/dbraw/zinc/03/77/41/698037741.db2.gz WSYWTIGUKGZFEA-QWRGUYRKSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCOCC[NH2+][C@@H]1CCC[NH2+][C@H]1C 396722521 698037815 /nfs/dbraw/zinc/03/78/15/698037815.db2.gz WSYWTIGUKGZFEA-WDEREUQCSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCC[NH2+][C@@H]1C[NH2+]CCOC1 925705019 698175137 /nfs/dbraw/zinc/17/51/37/698175137.db2.gz IKYZADHQVOVXBU-SECBINFHSA-N 2 2 170.256 0.141 20 30 ACEDLP C=CCC[NH2+][C@H]1C[NH2+]CCOC1 925705020 698175352 /nfs/dbraw/zinc/17/53/52/698175352.db2.gz IKYZADHQVOVXBU-VIFPVBQESA-N 2 2 170.256 0.141 20 30 ACEDLP C[NH+](C)CCC/C(N)=[NH+]/O 19483683 343056035 /nfs/dbraw/zinc/05/60/35/343056035.db2.gz IRHUQUBXVJCDJH-UHFFFAOYSA-N 2 2 145.206 0.075 20 30 in-vitro ACEDLP C#CC[NH2+]C1CC[NH+](CC)CC1 19875378 166022175 /nfs/dbraw/zinc/02/21/75/166022175.db2.gz YVHSBXQHWNNILW-UHFFFAOYSA-N 2 2 166.268 0.694 20 30 ACEDLP C=CC[N@@H+](C)[C@H]1CC[NH2+]C1 71310662 166172304 /nfs/dbraw/zinc/17/23/04/166172304.db2.gz RQDREWUDNPHKMV-QMMMGPOBSA-N 2 2 140.230 0.466 20 30 ACEDLP C=CC[N@H+](C)[C@H]1CC[NH2+]C1 71310662 166172306 /nfs/dbraw/zinc/17/23/06/166172306.db2.gz RQDREWUDNPHKMV-QMMMGPOBSA-N 2 2 140.230 0.466 20 30 ACEDLP C=CC[N@@H+](C)[C@@H]1CC[NH2+]C1 71310661 166173016 /nfs/dbraw/zinc/17/30/16/166173016.db2.gz RQDREWUDNPHKMV-MRVPVSSYSA-N 2 2 140.230 0.466 20 30 ACEDLP C=CC[N@H+](C)[C@@H]1CC[NH2+]C1 71310661 166173018 /nfs/dbraw/zinc/17/30/18/166173018.db2.gz RQDREWUDNPHKMV-MRVPVSSYSA-N 2 2 140.230 0.466 20 30 ACEDLP C=CC[N@H+]1CCC[C@@H]1C[NH2+]C 52144899 166174924 /nfs/dbraw/zinc/17/49/24/166174924.db2.gz YAGGKOCHRIZNOA-SECBINFHSA-N 2 2 154.257 0.856 20 30 ACEDLP C=CC[N@@H+]1CCC[C@@H]1C[NH2+]C 52144899 166174927 /nfs/dbraw/zinc/17/49/27/166174927.db2.gz YAGGKOCHRIZNOA-SECBINFHSA-N 2 2 154.257 0.856 20 30 ACEDLP C=CC[N@H+]1CCC[C@@H]([NH2+]C)C1 53203243 166178009 /nfs/dbraw/zinc/17/80/09/166178009.db2.gz OOWCOASYMKWDTQ-SECBINFHSA-N 2 2 154.257 0.856 20 30 ACEDLP C=CC[N@@H+]1CCC[C@@H]([NH2+]C)C1 53203243 166178013 /nfs/dbraw/zinc/17/80/13/166178013.db2.gz OOWCOASYMKWDTQ-SECBINFHSA-N 2 2 154.257 0.856 20 30 ACEDLP C=CC[N@H+]1CCC[C@H]1C[NH2+]C 52144896 166178289 /nfs/dbraw/zinc/17/82/89/166178289.db2.gz YAGGKOCHRIZNOA-VIFPVBQESA-N 2 2 154.257 0.856 20 30 ACEDLP C=CC[N@@H+]1CCC[C@H]1C[NH2+]C 52144896 166178290 /nfs/dbraw/zinc/17/82/90/166178290.db2.gz YAGGKOCHRIZNOA-VIFPVBQESA-N 2 2 154.257 0.856 20 30 ACEDLP C=CC[N@H+]1CCC[C@H]([NH2+]C)C1 53203244 166178577 /nfs/dbraw/zinc/17/85/77/166178577.db2.gz OOWCOASYMKWDTQ-VIFPVBQESA-N 2 2 154.257 0.856 20 30 ACEDLP C=CC[N@@H+]1CCC[C@H]([NH2+]C)C1 53203244 166178578 /nfs/dbraw/zinc/17/85/78/166178578.db2.gz OOWCOASYMKWDTQ-VIFPVBQESA-N 2 2 154.257 0.856 20 30 ACEDLP C=CC[N@H+]1CC[C@H]([NH2+]C)C1 37483681 166180565 /nfs/dbraw/zinc/18/05/65/166180565.db2.gz JLXSRXZHAPNDPS-QMMMGPOBSA-N 2 2 140.230 0.466 20 30 ACEDLP C=CC[N@@H+]1CC[C@H]([NH2+]C)C1 37483681 166180566 /nfs/dbraw/zinc/18/05/66/166180566.db2.gz JLXSRXZHAPNDPS-QMMMGPOBSA-N 2 2 140.230 0.466 20 30 ACEDLP C=CC[N@H+]1CC[C@@H]([NH2+]C)C1 37483680 166180576 /nfs/dbraw/zinc/18/05/76/166180576.db2.gz JLXSRXZHAPNDPS-MRVPVSSYSA-N 2 2 140.230 0.466 20 30 ACEDLP C=CC[N@@H+]1CC[C@@H]([NH2+]C)C1 37483680 166180577 /nfs/dbraw/zinc/18/05/77/166180577.db2.gz JLXSRXZHAPNDPS-MRVPVSSYSA-N 2 2 140.230 0.466 20 30 ACEDLP CC[NH+]1CCC([NH2+]CCC#N)CC1 20199411 167203213 /nfs/dbraw/zinc/20/32/13/167203213.db2.gz OGFIZIGMEQMQCF-UHFFFAOYSA-N 2 2 181.283 0.974 20 30 ACEDLP C#C[C@H](C)[NH2+]C1CC[NH+](C)CC1 135165917 343956274 /nfs/dbraw/zinc/95/62/74/343956274.db2.gz NOBOGXCUSNUAGL-VIFPVBQESA-N 2 2 166.268 0.692 20 30 ACEDLP C[C@@H](C#N)C[NH2+]C1CC[NH+](C)CC1 37267336 168320048 /nfs/dbraw/zinc/32/00/48/168320048.db2.gz AGVLOGUDODEOHS-VIFPVBQESA-N 2 2 181.283 0.830 20 30 ACEDLP C[C@@H](CC#N)[NH2+]CCn1cc[nH+]c1 42541385 168333630 /nfs/dbraw/zinc/33/36/30/168333630.db2.gz HCKILWXIBUAVCJ-VIFPVBQESA-N 2 2 178.239 0.775 20 30 ACEDLP C[C@H](C#N)C[NH2+]C1CC[NH+](C)CC1 37267334 168509728 /nfs/dbraw/zinc/50/97/28/168509728.db2.gz AGVLOGUDODEOHS-SECBINFHSA-N 2 2 181.283 0.830 20 30 ACEDLP C[NH+]1CCC([NH2+]CCC#N)CC1 20199403 171037732 /nfs/dbraw/zinc/03/77/32/171037732.db2.gz XDTMCIMZXWQKAF-UHFFFAOYSA-N 2 2 167.256 0.584 20 30 ACEDLP CC1(/C(N)=[NH+]/O)CC[NH2+]CC1 226336705 344499847 /nfs/dbraw/zinc/49/98/47/344499847.db2.gz GNOWXNYXJAEFGY-UHFFFAOYSA-N 2 2 157.217 0.123 20 30 ACEDLP C[C@@H](C#N)C[N@H+](C)CCn1cc[nH+]c1 379340680 346503757 /nfs/dbraw/zinc/50/37/57/346503757.db2.gz VPWBINZGVDENEA-JTQLQIEISA-N 2 2 192.266 0.975 20 30 ACEDLP C[C@@H](C#N)C[N@@H+](C)CCn1cc[nH+]c1 379340680 346503758 /nfs/dbraw/zinc/50/37/58/346503758.db2.gz VPWBINZGVDENEA-JTQLQIEISA-N 2 2 192.266 0.975 20 30 ACEDLP C[C@H](C#N)C[N@H+](C)CCn1cc[nH+]c1 379340681 346503736 /nfs/dbraw/zinc/50/37/36/346503736.db2.gz VPWBINZGVDENEA-SNVBAGLBSA-N 2 2 192.266 0.975 20 30 ACEDLP C[C@H](C#N)C[N@@H+](C)CCn1cc[nH+]c1 379340681 346503737 /nfs/dbraw/zinc/50/37/37/346503737.db2.gz VPWBINZGVDENEA-SNVBAGLBSA-N 2 2 192.266 0.975 20 30 ACEDLP C[NH2+]CC[NH2+]Cc1cccc(C#N)c1 592984648 346835321 /nfs/dbraw/zinc/83/53/21/346835321.db2.gz GGTSIDIPFAHXQI-UHFFFAOYSA-N 2 2 189.262 0.867 20 30 ACEDLP C=CC[NH+](CC=C)C[C@](C)(O)C[NH2+]C 652335745 409353771 /nfs/dbraw/zinc/35/37/71/409353771.db2.gz DOGPODRVJHVIKZ-LLVKDONJSA-N 2 2 198.310 0.631 20 30 ACEDLP N#CCC[NH2+]C[C@H]1CC[N@@H+](C2CC2)C1 37904960 343179766 /nfs/dbraw/zinc/17/97/66/343179766.db2.gz RIKLNFCXNWPAKV-SNVBAGLBSA-N 2 2 193.294 0.974 20 30 ACEDLP N#CCC[NH2+]C[C@H]1CC[N@H+](C2CC2)C1 37904960 343179768 /nfs/dbraw/zinc/17/97/68/343179768.db2.gz RIKLNFCXNWPAKV-SNVBAGLBSA-N 2 2 193.294 0.974 20 30 ACEDLP N#CCC[NH2+]C[C@@H]1CC[N@@H+](C2CC2)C1 37904961 343179841 /nfs/dbraw/zinc/17/98/41/343179841.db2.gz RIKLNFCXNWPAKV-JTQLQIEISA-N 2 2 193.294 0.974 20 30 ACEDLP N#CCC[NH2+]C[C@@H]1CC[N@H+](C2CC2)C1 37904961 343179844 /nfs/dbraw/zinc/17/98/44/343179844.db2.gz RIKLNFCXNWPAKV-JTQLQIEISA-N 2 2 193.294 0.974 20 30 ACEDLP C[C@H](CC#N)[NH2+]CCn1cc[nH+]c1 42541388 343245565 /nfs/dbraw/zinc/24/55/65/343245565.db2.gz HCKILWXIBUAVCJ-SECBINFHSA-N 2 2 178.239 0.775 20 30 ACEDLP Cc1[nH+]ccn1CC[NH2+]CCC#N 101224185 343723177 /nfs/dbraw/zinc/72/31/77/343723177.db2.gz MLLXXNHPVFZVTB-UHFFFAOYSA-N 2 2 178.239 0.695 20 30 ACEDLP C#C[C@@H](C)[NH2+]C1CC[NH+](C)CC1 135165934 343956253 /nfs/dbraw/zinc/95/62/53/343956253.db2.gz NOBOGXCUSNUAGL-SECBINFHSA-N 2 2 166.268 0.692 20 30 ACEDLP C[C@H]1C[C@@H]([NH2+]CCC#N)CC[N@@H+]1C 155824571 344079990 /nfs/dbraw/zinc/07/99/90/344079990.db2.gz WFRSPWZUJMBAPX-UWVGGRQHSA-N 2 2 181.283 0.972 20 30 ACEDLP C[C@H]1C[C@@H]([NH2+]CCC#N)CC[N@H+]1C 155824571 344079993 /nfs/dbraw/zinc/07/99/93/344079993.db2.gz WFRSPWZUJMBAPX-UWVGGRQHSA-N 2 2 181.283 0.972 20 30 ACEDLP C[C@H]1C[C@H]([NH2+]CCC#N)CC[N@@H+]1C 155824346 344080112 /nfs/dbraw/zinc/08/01/12/344080112.db2.gz WFRSPWZUJMBAPX-VHSXEESVSA-N 2 2 181.283 0.972 20 30 ACEDLP C[C@H]1C[C@H]([NH2+]CCC#N)CC[N@H+]1C 155824346 344080115 /nfs/dbraw/zinc/08/01/15/344080115.db2.gz WFRSPWZUJMBAPX-VHSXEESVSA-N 2 2 181.283 0.972 20 30 ACEDLP C[C@@H]1C[C@H]([NH2+]CCC#N)CC[N@@H+]1C 155824217 344080301 /nfs/dbraw/zinc/08/03/01/344080301.db2.gz WFRSPWZUJMBAPX-NXEZZACHSA-N 2 2 181.283 0.972 20 30 ACEDLP C[C@@H]1C[C@H]([NH2+]CCC#N)CC[N@H+]1C 155824217 344080303 /nfs/dbraw/zinc/08/03/03/344080303.db2.gz WFRSPWZUJMBAPX-NXEZZACHSA-N 2 2 181.283 0.972 20 30 ACEDLP C[C@@H]1C[C@@H]([NH2+]CCC#N)CC[N@@H+]1C 155824460 344080355 /nfs/dbraw/zinc/08/03/55/344080355.db2.gz WFRSPWZUJMBAPX-ZJUUUORDSA-N 2 2 181.283 0.972 20 30 ACEDLP C[C@@H]1C[C@@H]([NH2+]CCC#N)CC[N@H+]1C 155824460 344080357 /nfs/dbraw/zinc/08/03/57/344080357.db2.gz WFRSPWZUJMBAPX-ZJUUUORDSA-N 2 2 181.283 0.972 20 30 ACEDLP C=CCSCC[NH2+][C@H]1CC[NH2+]C1 231931196 344665021 /nfs/dbraw/zinc/66/50/21/344665021.db2.gz JAHSVLRFMQIUMK-VIFPVBQESA-N 2 2 186.324 0.857 20 30 ACEDLP C=CCSCC[NH2+][C@@H]1CC[NH2+]C1 231931193 344665045 /nfs/dbraw/zinc/66/50/45/344665045.db2.gz JAHSVLRFMQIUMK-SECBINFHSA-N 2 2 186.324 0.857 20 30 ACEDLP C[C@H](C[NH3+])[NH2+]Cc1cccc(C#N)c1 235455543 344750785 /nfs/dbraw/zinc/75/07/85/344750785.db2.gz DUOXZLOYQONOTE-SECBINFHSA-N 2 2 189.262 0.995 20 30 ACEDLP C[NH+]1CCC([NH2+]CC2(C#N)CC2)CC1 258893491 344946465 /nfs/dbraw/zinc/94/64/65/344946465.db2.gz KFQBPIKDFXWQOF-UHFFFAOYSA-N 2 2 193.294 0.974 20 30 ACEDLP C[C@@H]1C[N@H+](CC2(CC#N)CC2)C[C@H]1[NH3+] 300049065 344967058 /nfs/dbraw/zinc/96/70/58/344967058.db2.gz PARDUCPMICISOO-NXEZZACHSA-N 2 2 193.294 0.959 20 30 ACEDLP C[C@@H]1C[N@@H+](CC2(CC#N)CC2)C[C@H]1[NH3+] 300049065 344967062 /nfs/dbraw/zinc/96/70/62/344967062.db2.gz PARDUCPMICISOO-NXEZZACHSA-N 2 2 193.294 0.959 20 30 ACEDLP N#CC1(C[NH+]2C[C@H]3C[NH2+]C[C@@H]3C2)CC1 306456873 345316445 /nfs/dbraw/zinc/31/64/45/345316445.db2.gz UGAVCVVZIQSRRV-NXEZZACHSA-N 2 2 191.278 0.441 20 30 ACEDLP N#CC1(C[N@@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)CC1 306456872 345316597 /nfs/dbraw/zinc/31/65/97/345316597.db2.gz UGAVCVVZIQSRRV-AOOOYVTPSA-N 2 2 191.278 0.441 20 30 ACEDLP N#CC1(C[N@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)CC1 306456872 345316599 /nfs/dbraw/zinc/31/65/99/345316599.db2.gz UGAVCVVZIQSRRV-AOOOYVTPSA-N 2 2 191.278 0.441 20 30 ACEDLP N#CC1(C[NH+]2C[C@@H]3C[NH2+]C[C@H]3C2)CC1 306456874 345316713 /nfs/dbraw/zinc/31/67/13/345316713.db2.gz UGAVCVVZIQSRRV-UWVGGRQHSA-N 2 2 191.278 0.441 20 30 ACEDLP C[N@@H+]1CC[C@@H]2C[NH+](CCC#N)C[C@@H]2C1 306604577 345480338 /nfs/dbraw/zinc/48/03/38/345480338.db2.gz ZIJBUFLLDNONAB-MNOVXSKESA-N 2 2 193.294 0.784 20 30 ACEDLP C[N@H+]1CC[C@@H]2C[NH+](CCC#N)C[C@@H]2C1 306604577 345480340 /nfs/dbraw/zinc/48/03/40/345480340.db2.gz ZIJBUFLLDNONAB-MNOVXSKESA-N 2 2 193.294 0.784 20 30 ACEDLP C[NH+]1CC[C@@H]2C[N@H+](CCC#N)C[C@@H]2C1 306604577 345480343 /nfs/dbraw/zinc/48/03/43/345480343.db2.gz ZIJBUFLLDNONAB-MNOVXSKESA-N 2 2 193.294 0.784 20 30 ACEDLP C[NH+]1CC[C@@H]2C[N@@H+](CCC#N)C[C@@H]2C1 306604577 345480347 /nfs/dbraw/zinc/48/03/47/345480347.db2.gz ZIJBUFLLDNONAB-MNOVXSKESA-N 2 2 193.294 0.784 20 30 ACEDLP C[NH+](C)CC[NH2+][C@H]1CC[C@H](C#N)C1 308422243 346300830 /nfs/dbraw/zinc/30/08/30/346300830.db2.gz PBHRBYMPIYYMIH-UWVGGRQHSA-N 2 2 181.283 0.830 20 30 ACEDLP C[NH+](C)CC[NH2+][C@@H]1CC[C@H](C#N)C1 308422247 346300994 /nfs/dbraw/zinc/30/09/94/346300994.db2.gz PBHRBYMPIYYMIH-VHSXEESVSA-N 2 2 181.283 0.830 20 30 ACEDLP C[NH+](C)CC[NH2+][C@@H]1CC[C@@H](C#N)C1 308422241 346300996 /nfs/dbraw/zinc/30/09/96/346300996.db2.gz PBHRBYMPIYYMIH-NXEZZACHSA-N 2 2 181.283 0.830 20 30 ACEDLP C[NH+](C)CC[NH2+][C@H]1CC[C@@H](C#N)C1 308422250 346301061 /nfs/dbraw/zinc/30/10/61/346301061.db2.gz PBHRBYMPIYYMIH-ZJUUUORDSA-N 2 2 181.283 0.830 20 30 ACEDLP C[C@H](CC#N)[NH2+]CCc1c[nH+]cn1C 379577771 346525520 /nfs/dbraw/zinc/52/55/20/346525520.db2.gz RPNKTKQGLGUPLI-SECBINFHSA-N 2 2 192.266 0.854 20 30 ACEDLP C[C@@H](CC#N)[NH2+]CCc1c[nH+]cn1C 379577773 346525666 /nfs/dbraw/zinc/52/56/66/346525666.db2.gz RPNKTKQGLGUPLI-VIFPVBQESA-N 2 2 192.266 0.854 20 30 ACEDLP C[C@H]1CC[NH2+]C[C@H]1[NH2+]CCCC#N 591572805 346817155 /nfs/dbraw/zinc/81/71/55/346817155.db2.gz TVIZHFUSOCYIAH-VHSXEESVSA-N 2 2 181.283 0.878 20 30 ACEDLP C[C@H]1CC[NH2+]C[C@@H]1[NH2+]CCCC#N 591572804 346817313 /nfs/dbraw/zinc/81/73/13/346817313.db2.gz TVIZHFUSOCYIAH-UWVGGRQHSA-N 2 2 181.283 0.878 20 30 ACEDLP C[C@@H]1CC[NH2+]C[C@H]1[NH2+]CCCC#N 591572803 346817448 /nfs/dbraw/zinc/81/74/48/346817448.db2.gz TVIZHFUSOCYIAH-NXEZZACHSA-N 2 2 181.283 0.878 20 30 ACEDLP C[C@@H]1CC[NH2+]C[C@@H]1[NH2+]CCCC#N 591572806 346817515 /nfs/dbraw/zinc/81/75/15/346817515.db2.gz TVIZHFUSOCYIAH-ZJUUUORDSA-N 2 2 181.283 0.878 20 30 ACEDLP N#C[C@@H]1CC[C@H]([NH2+][C@H]2CC[NH2+]C2)C1 591668409 346818693 /nfs/dbraw/zinc/81/86/93/346818693.db2.gz LMTVVZWAOIYKSF-UTLUCORTSA-N 2 2 179.267 0.630 20 30 ACEDLP N#C[C@@H]1CC[C@H]([NH2+][C@@H]2CC[NH2+]C2)C1 591668408 346819193 /nfs/dbraw/zinc/81/91/93/346819193.db2.gz LMTVVZWAOIYKSF-KXUCPTDWSA-N 2 2 179.267 0.630 20 30 ACEDLP CC[C@@H]([NH3+])C[NH2+]Cc1ccc(C#N)o1 600768172 346916379 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ACEDLP C=CCC[N@@H+]1CC[C@@H]([NH2+]C)C1 133183358 409494468 /nfs/dbraw/zinc/49/44/68/409494468.db2.gz WRNVCDWCBASYMO-SECBINFHSA-N 2 2 154.257 0.856 20 30 ACEDLP C=CC[N@@H+]1CCO[C@@H]([C@@H](C)[NH3+])C1 133324919 409495195 /nfs/dbraw/zinc/49/51/95/409495195.db2.gz KGLMLQNZJATGDE-RKDXNWHRSA-N 2 2 170.256 0.220 20 30 ACEDLP C=CC[N@H+]1CCO[C@@H]([C@@H](C)[NH3+])C1 133324919 409495200 /nfs/dbraw/zinc/49/52/00/409495200.db2.gz KGLMLQNZJATGDE-RKDXNWHRSA-N 2 2 170.256 0.220 20 30 ACEDLP C=CCC[N@H+]1CC[C@H]([NH2+]C)C1 133183571 409495236 /nfs/dbraw/zinc/49/52/36/409495236.db2.gz WRNVCDWCBASYMO-VIFPVBQESA-N 2 2 154.257 0.856 20 30 ACEDLP C=CCC[N@@H+]1CC[C@H]([NH2+]C)C1 133183571 409495238 /nfs/dbraw/zinc/49/52/38/409495238.db2.gz WRNVCDWCBASYMO-VIFPVBQESA-N 2 2 154.257 0.856 20 30 ACEDLP C=C[C@H](CO)[NH2+]Cc1c[nH+]c(C)n1C 657793211 409495815 /nfs/dbraw/zinc/49/58/15/409495815.db2.gz GXEDGVPBBHRGBG-SECBINFHSA-N 2 2 195.266 0.365 20 30 ACEDLP C=CC[N@@H+]1CCO[C@H]([C@@H](C)[NH3+])C1 133324566 409496161 /nfs/dbraw/zinc/49/61/61/409496161.db2.gz KGLMLQNZJATGDE-BDAKNGLRSA-N 2 2 170.256 0.220 20 30 ACEDLP C=CC[N@H+]1CCO[C@H]([C@@H](C)[NH3+])C1 133324566 409496163 /nfs/dbraw/zinc/49/61/63/409496163.db2.gz KGLMLQNZJATGDE-BDAKNGLRSA-N 2 2 170.256 0.220 20 30 ACEDLP C=CC[N@@H+](C)C1(C[NH3+])CCC1 307663876 409666890 /nfs/dbraw/zinc/66/68/90/409666890.db2.gz XXJCAMPHFHDWRL-UHFFFAOYSA-N 2 2 154.257 0.986 20 30 ACEDLP C=CC[N@H+](C)C1(C[NH3+])CCC1 307663876 409666891 /nfs/dbraw/zinc/66/68/91/409666891.db2.gz XXJCAMPHFHDWRL-UHFFFAOYSA-N 2 2 154.257 0.986 20 30 ACEDLP C=C[C@H](CO)[NH2+]CCCn1cc[nH+]c1 662168513 409698637 /nfs/dbraw/zinc/69/86/37/409698637.db2.gz JJGSXSRZPLKAIO-SNVBAGLBSA-N 2 2 195.266 0.410 20 30 ACEDLP C=C[C@H](CO)[NH2+]CCn1cc[nH+]c1 662168904 409698839 /nfs/dbraw/zinc/69/88/39/409698839.db2.gz YQNKJYHCNINCQO-SECBINFHSA-N 2 2 181.239 0.020 20 30 ACEDLP C=CC[N@@H+](CC[NH3+])[C@H](C)COC 662299868 409710556 /nfs/dbraw/zinc/71/05/56/409710556.db2.gz YSVXROBPWPMXIN-SECBINFHSA-N 2 2 172.272 0.468 20 30 ACEDLP C=CC[N@H+](CC[NH3+])[C@H](C)COC 662299868 409710563 /nfs/dbraw/zinc/71/05/63/409710563.db2.gz YSVXROBPWPMXIN-SECBINFHSA-N 2 2 172.272 0.468 20 30 ACEDLP C=CC[N@H+](C[C@@H](C)[NH3+])[C@H](C)COC 662299110 409711472 /nfs/dbraw/zinc/71/14/72/409711472.db2.gz KPMYAZBJTIATRU-NXEZZACHSA-N 2 2 186.299 0.857 20 30 ACEDLP C=CC[N@@H+](C[C@@H](C)[NH3+])[C@H](C)COC 662299110 409711478 /nfs/dbraw/zinc/71/14/78/409711478.db2.gz KPMYAZBJTIATRU-NXEZZACHSA-N 2 2 186.299 0.857 20 30 ACEDLP C=CC[N@@H+](CC[NH3+])[C@@H](C)COC 662299869 409711648 /nfs/dbraw/zinc/71/16/48/409711648.db2.gz YSVXROBPWPMXIN-VIFPVBQESA-N 2 2 172.272 0.468 20 30 ACEDLP C=CC[N@H+](CC[NH3+])[C@@H](C)COC 662299869 409711652 /nfs/dbraw/zinc/71/16/52/409711652.db2.gz YSVXROBPWPMXIN-VIFPVBQESA-N 2 2 172.272 0.468 20 30 ACEDLP C=CC[N@H+](C[C@@H](C)[NH3+])[C@@H](C)COC 662299114 409712297 /nfs/dbraw/zinc/71/22/97/409712297.db2.gz KPMYAZBJTIATRU-ZJUUUORDSA-N 2 2 186.299 0.857 20 30 ACEDLP C=CC[N@@H+](C[C@@H](C)[NH3+])[C@@H](C)COC 662299114 409712304 /nfs/dbraw/zinc/71/23/04/409712304.db2.gz KPMYAZBJTIATRU-ZJUUUORDSA-N 2 2 186.299 0.857 20 30 ACEDLP C=CC[N@H+](C[C@H](C)[NH3+])[C@H](C)COC 662299113 409712800 /nfs/dbraw/zinc/71/28/00/409712800.db2.gz KPMYAZBJTIATRU-VHSXEESVSA-N 2 2 186.299 0.857 20 30 ACEDLP C=CC[N@@H+](C[C@H](C)[NH3+])[C@H](C)COC 662299113 409712803 /nfs/dbraw/zinc/71/28/03/409712803.db2.gz KPMYAZBJTIATRU-VHSXEESVSA-N 2 2 186.299 0.857 20 30 ACEDLP C=CC[N@H+](C[C@H](C)[NH3+])[C@@H](C)COC 662299111 409712846 /nfs/dbraw/zinc/71/28/46/409712846.db2.gz KPMYAZBJTIATRU-UWVGGRQHSA-N 2 2 186.299 0.857 20 30 ACEDLP C=CC[N@@H+](C[C@H](C)[NH3+])[C@@H](C)COC 662299111 409712848 /nfs/dbraw/zinc/71/28/48/409712848.db2.gz KPMYAZBJTIATRU-UWVGGRQHSA-N 2 2 186.299 0.857 20 30 ACEDLP CC#CC[N@H+](C)CCn1cc[nH+]c1 378796423 409800470 /nfs/dbraw/zinc/80/04/70/409800470.db2.gz QPAQYEGOCNGNGU-UHFFFAOYSA-N 2 2 177.251 0.838 20 30 ACEDLP CC#CC[N@@H+](C)CCn1cc[nH+]c1 378796423 409800482 /nfs/dbraw/zinc/80/04/82/409800482.db2.gz QPAQYEGOCNGNGU-UHFFFAOYSA-N 2 2 177.251 0.838 20 30 ACEDLP C#CCC[NH2+]C(C)(C)C[NH+](C)C 308631461 573592387 /nfs/dbraw/zinc/59/23/87/573592387.db2.gz MKAPDRIDVNIKPR-UHFFFAOYSA-N 2 2 168.284 0.940 20 30 ACEDLP C#C[C@H](C)[NH2+]C[C@H](O)C[N@H+](C)C1CC1 308711555 573769477 /nfs/dbraw/zinc/76/94/77/573769477.db2.gz YZWPACFQZSCKBS-ONGXEEELSA-N 2 2 196.294 0.053 20 30 ACEDLP C#C[C@H](C)[NH2+]C[C@H](O)C[N@@H+](C)C1CC1 308711555 573769481 /nfs/dbraw/zinc/76/94/81/573769481.db2.gz YZWPACFQZSCKBS-ONGXEEELSA-N 2 2 196.294 0.053 20 30 ACEDLP C#C[C@H](C)[NH2+]C[C@@H](O)C[N@H+](C)C1CC1 308711552 573769749 /nfs/dbraw/zinc/76/97/49/573769749.db2.gz YZWPACFQZSCKBS-GXSJLCMTSA-N 2 2 196.294 0.053 20 30 ACEDLP C#C[C@H](C)[NH2+]C[C@@H](O)C[N@@H+](C)C1CC1 308711552 573769755 /nfs/dbraw/zinc/76/97/55/573769755.db2.gz YZWPACFQZSCKBS-GXSJLCMTSA-N 2 2 196.294 0.053 20 30 ACEDLP C#C[C@@H](C)[NH2+]C[C@H](O)C[N@H+](C)C1CC1 308711553 573769956 /nfs/dbraw/zinc/76/99/56/573769956.db2.gz YZWPACFQZSCKBS-KOLCDFICSA-N 2 2 196.294 0.053 20 30 ACEDLP C#C[C@@H](C)[NH2+]C[C@H](O)C[N@@H+](C)C1CC1 308711553 573769962 /nfs/dbraw/zinc/76/99/62/573769962.db2.gz YZWPACFQZSCKBS-KOLCDFICSA-N 2 2 196.294 0.053 20 30 ACEDLP C#CC[NH+]1CC[C@@H](C[N@@H+](C)CC)C1 308245663 629851158 /nfs/dbraw/zinc/85/11/58/629851158.db2.gz VNEOEDSDNWXUKE-NSHDSACASA-N 2 2 180.295 0.893 20 30 ACEDLP C#CC[NH+]1CC[C@@H](C[N@H+](C)CC)C1 308245663 629851162 /nfs/dbraw/zinc/85/11/62/629851162.db2.gz VNEOEDSDNWXUKE-NSHDSACASA-N 2 2 180.295 0.893 20 30 ACEDLP C#CC[N@H+]1CC[C@@H](C[NH+](C)CC)C1 308245663 629851164 /nfs/dbraw/zinc/85/11/64/629851164.db2.gz VNEOEDSDNWXUKE-NSHDSACASA-N 2 2 180.295 0.893 20 30 ACEDLP C#CC[N@@H+]1CC[C@@H](C[NH+](C)CC)C1 308245663 629851170 /nfs/dbraw/zinc/85/11/70/629851170.db2.gz VNEOEDSDNWXUKE-NSHDSACASA-N 2 2 180.295 0.893 20 30 ACEDLP C#CC[N@@H+]1CC[C@H](C[NH+](C)CC)C1 308245661 630004908 /nfs/dbraw/zinc/00/49/08/630004908.db2.gz VNEOEDSDNWXUKE-LLVKDONJSA-N 2 2 180.295 0.893 20 30 ACEDLP C#CC[NH+]1CC[C@H](C[N@@H+](C)CC)C1 308245661 630004899 /nfs/dbraw/zinc/00/48/99/630004899.db2.gz VNEOEDSDNWXUKE-LLVKDONJSA-N 2 2 180.295 0.893 20 30 ACEDLP C#CC[NH+]1CC[C@H](C[N@H+](C)CC)C1 308245661 630004900 /nfs/dbraw/zinc/00/49/00/630004900.db2.gz VNEOEDSDNWXUKE-LLVKDONJSA-N 2 2 180.295 0.893 20 30 ACEDLP C#CC[N@H+]1CC[C@H](C[NH+](C)CC)C1 308245661 630004904 /nfs/dbraw/zinc/00/49/04/630004904.db2.gz VNEOEDSDNWXUKE-LLVKDONJSA-N 2 2 180.295 0.893 20 30 ACEDLP C=CC(C)(C)C[NH2+][C@H]1C[NH2+]CCOC1 925683857 630033846 /nfs/dbraw/zinc/03/38/46/630033846.db2.gz WWBSFGGKLHOLOT-JTQLQIEISA-N 2 2 198.310 0.777 20 30 ACEDLP C=CC(C)(C)C[NH2+][C@@H]1C[NH2+]CCOC1 925683858 630034201 /nfs/dbraw/zinc/03/42/01/630034201.db2.gz WWBSFGGKLHOLOT-SNVBAGLBSA-N 2 2 198.310 0.777 20 30 ACEDLP N#Cc1ccc(C[NH2+]C2CC([NH3+])C2)o1 906510912 630753359 /nfs/dbraw/zinc/75/33/59/630753359.db2.gz NXENDBSRZPEZJF-UHFFFAOYSA-N 2 2 191.234 0.731 20 30 ACEDLP C=CCC[N@@H+](C)CC[NH2+]C 70593404 630835731 /nfs/dbraw/zinc/83/57/31/630835731.db2.gz OWVNOWFKDQTIHA-UHFFFAOYSA-N 2 2 142.246 0.714 20 30 ACEDLP C=CCC[N@H+](C)CC[NH2+]C 70593404 630835736 /nfs/dbraw/zinc/83/57/36/630835736.db2.gz OWVNOWFKDQTIHA-UHFFFAOYSA-N 2 2 142.246 0.714 20 30 ACEDLP NC(=[NH2+])NCCCNc1cccc[nH+]1 164687718 630836006 /nfs/dbraw/zinc/83/60/06/630836006.db2.gz KNPJORJWDRYUNN-UHFFFAOYSA-N 2 2 193.254 0.157 20 30 ACEDLP C=CCC[C@H](O)C[N@H+](C)[C@@H](C)C[NH3+] 923288727 630894640 /nfs/dbraw/zinc/89/46/40/630894640.db2.gz AFBSLHULEXLKDV-UWVGGRQHSA-N 2 2 186.299 0.593 20 30 ACEDLP C=CCC[C@H](O)C[N@H+]1CC[C@H]([NH3+])C1 923280884 630892413 /nfs/dbraw/zinc/89/24/13/630892413.db2.gz JRIDZUYGRZBZEH-UWVGGRQHSA-N 2 2 184.283 0.347 20 30 ACEDLP C=CCC[C@H](O)C[N@@H+]1CC[C@H]([NH3+])C1 923280884 630892416 /nfs/dbraw/zinc/89/24/16/630892416.db2.gz JRIDZUYGRZBZEH-UWVGGRQHSA-N 2 2 184.283 0.347 20 30 ACEDLP C=CCC[C@@H](O)C[N@@H+](C)[C@@H](C)C[NH3+] 923288728 630892707 /nfs/dbraw/zinc/89/27/07/630892707.db2.gz AFBSLHULEXLKDV-VHSXEESVSA-N 2 2 186.299 0.593 20 30 ACEDLP C=CCC[C@@H](O)C[N@H+](C)[C@@H](C)C[NH3+] 923288728 630892709 /nfs/dbraw/zinc/89/27/09/630892709.db2.gz AFBSLHULEXLKDV-VHSXEESVSA-N 2 2 186.299 0.593 20 30 ACEDLP C=CCC[C@H](O)C[N@H+]1CCC[C@@H]([NH3+])C1 923280828 630893109 /nfs/dbraw/zinc/89/31/09/630893109.db2.gz JRSHLNBHRLIHQA-MNOVXSKESA-N 2 2 198.310 0.737 20 30 ACEDLP C=CCC[C@H](O)C[N@@H+]1CCC[C@@H]([NH3+])C1 923280828 630893114 /nfs/dbraw/zinc/89/31/14/630893114.db2.gz JRSHLNBHRLIHQA-MNOVXSKESA-N 2 2 198.310 0.737 20 30 ACEDLP C=CCC[C@@H](O)C[N@H+]1CC[C@@H]([NH3+])C1 923274187 630893129 /nfs/dbraw/zinc/89/31/29/630893129.db2.gz JRIDZUYGRZBZEH-NXEZZACHSA-N 2 2 184.283 0.347 20 30 ACEDLP C=CCC[C@@H](O)C[N@@H+]1CC[C@@H]([NH3+])C1 923274187 630893134 /nfs/dbraw/zinc/89/31/34/630893134.db2.gz JRIDZUYGRZBZEH-NXEZZACHSA-N 2 2 184.283 0.347 20 30 ACEDLP C=CCC[C@@H](O)C[N@@H+](C)[C@H](C)C[NH3+] 923288721 630893434 /nfs/dbraw/zinc/89/34/34/630893434.db2.gz AFBSLHULEXLKDV-NXEZZACHSA-N 2 2 186.299 0.593 20 30 ACEDLP C=CCC[C@@H](O)C[N@H+](C)[C@H](C)C[NH3+] 923288721 630893436 /nfs/dbraw/zinc/89/34/36/630893436.db2.gz AFBSLHULEXLKDV-NXEZZACHSA-N 2 2 186.299 0.593 20 30 ACEDLP C=CCC[C@H](O)C[N@H+]1CCC[C@H]([NH3+])C1 923280829 630894071 /nfs/dbraw/zinc/89/40/71/630894071.db2.gz JRSHLNBHRLIHQA-QWRGUYRKSA-N 2 2 198.310 0.737 20 30 ACEDLP C=CCC[C@H](O)C[N@@H+]1CCC[C@H]([NH3+])C1 923280829 630894075 /nfs/dbraw/zinc/89/40/75/630894075.db2.gz JRSHLNBHRLIHQA-QWRGUYRKSA-N 2 2 198.310 0.737 20 30 ACEDLP C=CCC[C@@H](O)C[N@H+]1CCC[C@H]([NH3+])C1 923280830 630894286 /nfs/dbraw/zinc/89/42/86/630894286.db2.gz JRSHLNBHRLIHQA-WDEREUQCSA-N 2 2 198.310 0.737 20 30 ACEDLP C=CCC[C@@H](O)C[N@@H+]1CCC[C@H]([NH3+])C1 923280830 630894288 /nfs/dbraw/zinc/89/42/88/630894288.db2.gz JRSHLNBHRLIHQA-WDEREUQCSA-N 2 2 198.310 0.737 20 30 ACEDLP C=CCC[C@H](O)C[N@@H+](C)[C@H](C)C[NH3+] 923288729 630894566 /nfs/dbraw/zinc/89/45/66/630894566.db2.gz AFBSLHULEXLKDV-ZJUUUORDSA-N 2 2 186.299 0.593 20 30 ACEDLP C=CCC[C@H](O)C[N@H+](C)[C@H](C)C[NH3+] 923288729 630894568 /nfs/dbraw/zinc/89/45/68/630894568.db2.gz AFBSLHULEXLKDV-ZJUUUORDSA-N 2 2 186.299 0.593 20 30 ACEDLP C=CCC[C@H](O)C[N@@H+](C)[C@@H](C)C[NH3+] 923288727 630894638 /nfs/dbraw/zinc/89/46/38/630894638.db2.gz AFBSLHULEXLKDV-UWVGGRQHSA-N 2 2 186.299 0.593 20 30 ACEDLP C=CCC[C@@H](O)C[N@H+]1CC[C@H]([NH3+])C1 923280886 630895069 /nfs/dbraw/zinc/89/50/69/630895069.db2.gz JRIDZUYGRZBZEH-VHSXEESVSA-N 2 2 184.283 0.347 20 30 ACEDLP C=CCC[C@@H](O)C[N@@H+]1CC[C@H]([NH3+])C1 923280886 630895072 /nfs/dbraw/zinc/89/50/72/630895072.db2.gz JRIDZUYGRZBZEH-VHSXEESVSA-N 2 2 184.283 0.347 20 30 ACEDLP C=CCC[C@@H](O)C[N@H+]1CCC[C@@H]([NH3+])C1 923280827 630895212 /nfs/dbraw/zinc/89/52/12/630895212.db2.gz JRSHLNBHRLIHQA-GHMZBOCLSA-N 2 2 198.310 0.737 20 30 ACEDLP C=CCC[C@@H](O)C[N@@H+]1CCC[C@@H]([NH3+])C1 923280827 630895217 /nfs/dbraw/zinc/89/52/17/630895217.db2.gz JRSHLNBHRLIHQA-GHMZBOCLSA-N 2 2 198.310 0.737 20 30 ACEDLP C=CCC[C@H](O)C[N@H+]1CC[C@@H]([NH3+])C1 923274188 630895232 /nfs/dbraw/zinc/89/52/32/630895232.db2.gz JRIDZUYGRZBZEH-ZJUUUORDSA-N 2 2 184.283 0.347 20 30 ACEDLP C=CCC[C@H](O)C[N@@H+]1CC[C@@H]([NH3+])C1 923274188 630895237 /nfs/dbraw/zinc/89/52/37/630895237.db2.gz JRIDZUYGRZBZEH-ZJUUUORDSA-N 2 2 184.283 0.347 20 30 ACEDLP C=CCC[C@H](O)C[N@H+](C)CC[NH3+] 923374442 630896941 /nfs/dbraw/zinc/89/69/41/630896941.db2.gz ACQZPDOVPBTFJU-VIFPVBQESA-N 2 2 172.272 0.204 20 30 ACEDLP C=CCC[C@H](O)C[N@@H+](C)CC[NH3+] 923374442 630896946 /nfs/dbraw/zinc/89/69/46/630896946.db2.gz ACQZPDOVPBTFJU-VIFPVBQESA-N 2 2 172.272 0.204 20 30 ACEDLP C=CCC[C@@H](O)C[N@H+](C)CC[NH3+] 923374440 630897692 /nfs/dbraw/zinc/89/76/92/630897692.db2.gz ACQZPDOVPBTFJU-SECBINFHSA-N 2 2 172.272 0.204 20 30 ACEDLP C=CCC[C@@H](O)C[N@@H+](C)CC[NH3+] 923374440 630897696 /nfs/dbraw/zinc/89/76/96/630897696.db2.gz ACQZPDOVPBTFJU-SECBINFHSA-N 2 2 172.272 0.204 20 30 ACEDLP C=CCC[C@H](O)C[N@H+](CC)CC[NH3+] 923401669 630898394 /nfs/dbraw/zinc/89/83/94/630898394.db2.gz PDKKECVAPZPBMB-JTQLQIEISA-N 2 2 186.299 0.594 20 30 ACEDLP C=CCC[C@H](O)C[N@@H+](CC)CC[NH3+] 923401669 630898395 /nfs/dbraw/zinc/89/83/95/630898395.db2.gz PDKKECVAPZPBMB-JTQLQIEISA-N 2 2 186.299 0.594 20 30 ACEDLP C=CCC[C@@H](O)C[N@H+](CC)CC[NH3+] 923401670 630898499 /nfs/dbraw/zinc/89/84/99/630898499.db2.gz PDKKECVAPZPBMB-SNVBAGLBSA-N 2 2 186.299 0.594 20 30 ACEDLP C=CCC[C@@H](O)C[N@@H+](CC)CC[NH3+] 923401670 630898504 /nfs/dbraw/zinc/89/85/04/630898504.db2.gz PDKKECVAPZPBMB-SNVBAGLBSA-N 2 2 186.299 0.594 20 30 ACEDLP C[NH+]=C(NCC[NH+]1CCC1)NC1CC1 848986536 630956111 /nfs/dbraw/zinc/95/61/11/630956111.db2.gz CSVANWXVPSHJFP-UHFFFAOYSA-N 2 2 196.298 0.020 20 30 ACEDLP N#CCCCC[NH2+][C@H]1C[NH2+]CCOC1 925608799 631042785 /nfs/dbraw/zinc/04/27/85/631042785.db2.gz KAFXRLCYBRMZMN-JTQLQIEISA-N 2 2 197.282 0.258 20 30 ACEDLP C=CC[C@H](C)[NH2+][C@H]1C[NH2+]CCOC1 925602960 631043831 /nfs/dbraw/zinc/04/38/31/631043831.db2.gz ZQZGAGATSRLVHU-UWVGGRQHSA-N 2 2 184.283 0.529 20 30 ACEDLP C=CC[C@@H](C)[NH2+][C@@H]1C[NH2+]CCOC1 925602958 631043864 /nfs/dbraw/zinc/04/38/64/631043864.db2.gz ZQZGAGATSRLVHU-NXEZZACHSA-N 2 2 184.283 0.529 20 30 ACEDLP C=CC[C@@H](C)[NH2+][C@H]1C[NH2+]CCOC1 925602962 631044631 /nfs/dbraw/zinc/04/46/31/631044631.db2.gz ZQZGAGATSRLVHU-ZJUUUORDSA-N 2 2 184.283 0.529 20 30 ACEDLP N#CCCCC[NH2+][C@@H]1C[NH2+]CCOC1 925608800 631045315 /nfs/dbraw/zinc/04/53/15/631045315.db2.gz KAFXRLCYBRMZMN-SNVBAGLBSA-N 2 2 197.282 0.258 20 30 ACEDLP C=CC[C@H](C)[NH2+][C@@H]1C[NH2+]CCOC1 925602961 631045459 /nfs/dbraw/zinc/04/54/59/631045459.db2.gz ZQZGAGATSRLVHU-VHSXEESVSA-N 2 2 184.283 0.529 20 30 ACEDLP C=CCCCC[NH2+][C@@H]1C[NH2+]CCOC1 925642143 631046313 /nfs/dbraw/zinc/04/63/13/631046313.db2.gz QOWVGFKJWQJVIG-LLVKDONJSA-N 2 2 198.310 0.921 20 30 ACEDLP C=CCCCC[NH2+][C@H]1C[NH2+]CCOC1 925642144 631046351 /nfs/dbraw/zinc/04/63/51/631046351.db2.gz QOWVGFKJWQJVIG-NSHDSACASA-N 2 2 198.310 0.921 20 30 ACEDLP C=CC[C@@H](CC)[NH2+][C@H]1C[NH2+]CCOC1 925656470 631046739 /nfs/dbraw/zinc/04/67/39/631046739.db2.gz WSGDRHCVIJICAZ-MNOVXSKESA-N 2 2 198.310 0.919 20 30 ACEDLP C=CC[C@@H](CC)[NH2+][C@@H]1C[NH2+]CCOC1 925656469 631046979 /nfs/dbraw/zinc/04/69/79/631046979.db2.gz WSGDRHCVIJICAZ-GHMZBOCLSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCOCC[NH2+][C@@H]1CC[NH2+]C1(C)C 925632499 631047018 /nfs/dbraw/zinc/04/70/18/631047018.db2.gz SCQYSFZCWUCIAC-SNVBAGLBSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCCC[NH2+][C@H]1C[NH2+]CCOC1 925655857 631047210 /nfs/dbraw/zinc/04/72/10/631047210.db2.gz XEZYUCVJVAZIJQ-JTQLQIEISA-N 2 2 184.283 0.531 20 30 ACEDLP C=CCCC[NH2+][C@@H]1C[NH2+]CCOC1 925655858 631047744 /nfs/dbraw/zinc/04/77/44/631047744.db2.gz XEZYUCVJVAZIJQ-SNVBAGLBSA-N 2 2 184.283 0.531 20 30 ACEDLP C=C(C)CC[NH2+][C@H]1C[NH2+]CCOC1 925679771 631048063 /nfs/dbraw/zinc/04/80/63/631048063.db2.gz DXFOLQSGDGBMSJ-JTQLQIEISA-N 2 2 184.283 0.531 20 30 ACEDLP C=CC[C@H](CC)[NH2+][C@@H]1C[NH2+]CCOC1 925656472 631048076 /nfs/dbraw/zinc/04/80/76/631048076.db2.gz WSGDRHCVIJICAZ-WDEREUQCSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CCOCC[NH2+][C@H]1CC[NH2+]C1(C)C 925632498 631048545 /nfs/dbraw/zinc/04/85/45/631048545.db2.gz SCQYSFZCWUCIAC-JTQLQIEISA-N 2 2 198.310 0.919 20 30 ACEDLP C=C(C)CC[NH2+][C@@H]1C[NH2+]CCOC1 925679772 631048724 /nfs/dbraw/zinc/04/87/24/631048724.db2.gz DXFOLQSGDGBMSJ-SNVBAGLBSA-N 2 2 184.283 0.531 20 30 ACEDLP C=CC[C@H](CC)[NH2+][C@H]1C[NH2+]CCOC1 925656471 631048742 /nfs/dbraw/zinc/04/87/42/631048742.db2.gz WSGDRHCVIJICAZ-QWRGUYRKSA-N 2 2 198.310 0.919 20 30 ACEDLP C=CC[N@@H+]1C[C@H]2[C@H]([NH+](C)C)[C@H]2C1 931279558 631121768 /nfs/dbraw/zinc/12/17/68/631121768.db2.gz LDSCTKJEEBYUJK-MYJAWHEDSA-N 2 2 166.268 0.664 20 30 ACEDLP C=CC[N@H+]1C[C@H]2[C@H]([NH+](C)C)[C@H]2C1 931279558 631121773 /nfs/dbraw/zinc/12/17/73/631121773.db2.gz LDSCTKJEEBYUJK-MYJAWHEDSA-N 2 2 166.268 0.664 20 30 ACEDLP