smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCCN(C)C[C@@H]1CCC[N@H+](C)C1 685971962 757295551 /nfs/dbraw/zinc/29/55/51/757295551.db2.gz DYWPMMVIWSMKGK-LBPRGKRZSA-N 1 3 194.322 1.283 20 30 ADEDHO C#CCCN(C)C[C@@H]1CCC[N@@H+](C)C1 685971962 757295577 /nfs/dbraw/zinc/29/55/77/757295577.db2.gz DYWPMMVIWSMKGK-LBPRGKRZSA-N 1 3 194.322 1.283 20 30 ADEDHO C#CCCN(C)C[C@H]1CCC[N@H+](C)C1 685971961 757297916 /nfs/dbraw/zinc/29/79/16/757297916.db2.gz DYWPMMVIWSMKGK-GFCCVEGCSA-N 1 3 194.322 1.283 20 30 ADEDHO C#CCCN(C)C[C@H]1CCC[N@@H+](C)C1 685971961 757297933 /nfs/dbraw/zinc/29/79/33/757297933.db2.gz DYWPMMVIWSMKGK-GFCCVEGCSA-N 1 3 194.322 1.283 20 30 ADEDHO C=CCN(CCC[NH3+])C(C)C 131633660 573900238 /nfs/dbraw/zinc/90/02/38/573900238.db2.gz QRJPXQCHEGPMNU-UHFFFAOYSA-N 1 3 156.273 1.232 20 30 ADEDHO C=CC[N@H+](CC(C)(C)N)C(C)C 131633034 573900505 /nfs/dbraw/zinc/90/05/05/573900505.db2.gz JZCLABJJYIXUSN-UHFFFAOYSA-N 1 3 170.300 1.620 20 30 ADEDHO C=CC[N@@H+](CC(C)(C)N)C(C)C 131633034 573900509 /nfs/dbraw/zinc/90/05/09/573900509.db2.gz JZCLABJJYIXUSN-UHFFFAOYSA-N 1 3 170.300 1.620 20 30 ADEDHO C#CCN(CC1CC1)CC(C)(C)C[NH3+] 130241963 1169182458 /nfs/dbraw/zinc/18/24/58/1169182458.db2.gz WRAGIQRCPZSJNP-UHFFFAOYSA-N 1 3 194.322 1.317 20 30 ADEDHO C=C[C@@H](C)NC1C[C@@H]2CC[C@H](C1)[N@@H+]2C 229319780 673971693 /nfs/dbraw/zinc/97/16/93/673971693.db2.gz NENCSTSJJSNVAT-WAAKLRNESA-N 1 3 194.322 1.776 20 30 ADEDHO C=C[C@@H](C)NC1C[C@@H]2CC[C@H](C1)[N@H+]2C 229319780 673971695 /nfs/dbraw/zinc/97/16/95/673971695.db2.gz NENCSTSJJSNVAT-WAAKLRNESA-N 1 3 194.322 1.776 20 30 ADEDHO C=C(Cl)CN1CC[C@@H](CC[NH3+])C1 710536923 673993909 /nfs/dbraw/zinc/99/39/09/673993909.db2.gz AZPKYXPCRJSGIE-SECBINFHSA-N 1 3 188.702 1.410 20 30 ADEDHO C=C(Cl)CN1CC[C@H](CC[NH3+])C1 710536927 673993995 /nfs/dbraw/zinc/99/39/95/673993995.db2.gz AZPKYXPCRJSGIE-VIFPVBQESA-N 1 3 188.702 1.410 20 30 ADEDHO C=CC(C)(C)CN[C@@H]1CCC[NH2+]C1 385021239 1169611968 /nfs/dbraw/zinc/61/19/68/1169611968.db2.gz ZWBIQWIKPIOGBA-SNVBAGLBSA-N 1 3 182.311 1.540 20 30 ADEDHO C=CC(C)(C)CN[C@H]1CCC[NH2+]C1 385021237 1169612058 /nfs/dbraw/zinc/61/20/58/1169612058.db2.gz ZWBIQWIKPIOGBA-JTQLQIEISA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCCCCN[C@@H]1C[NH2+]C[C@@H](C)C1 401643450 1169678211 /nfs/dbraw/zinc/67/82/11/1169678211.db2.gz JREHWTASJMJOTJ-RYUDHWBXSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCCCCN[C@@H]1C[NH2+]C[C@H](C)C1 401643446 1169678389 /nfs/dbraw/zinc/67/83/89/1169678389.db2.gz JREHWTASJMJOTJ-NEPJUHHUSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCCCCN[C@H]1C[NH2+]C[C@H](C)C1 401643451 1169679047 /nfs/dbraw/zinc/67/90/47/1169679047.db2.gz JREHWTASJMJOTJ-VXGBXAGGSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCCCCN[C@H]1C[NH2+]C[C@@H](C)C1 401643448 1169680540 /nfs/dbraw/zinc/68/05/40/1169680540.db2.gz JREHWTASJMJOTJ-NWDGAFQWSA-N 1 3 196.338 1.930 20 30 ADEDHO CC#CCN1CCC[C@H](C)[C@H]1CC[NH3+] 404412498 1169682822 /nfs/dbraw/zinc/68/28/22/1169682822.db2.gz YWCKRJAIARFZIT-NWDGAFQWSA-N 1 3 194.322 1.459 20 30 ADEDHO CC#CCN1CCC[C@H](C)[C@@H]1CC[NH3+] 404412499 1169682957 /nfs/dbraw/zinc/68/29/57/1169682957.db2.gz YWCKRJAIARFZIT-RYUDHWBXSA-N 1 3 194.322 1.459 20 30 ADEDHO CC#CCN1CCC[C@@H](C)[C@H]1CC[NH3+] 404412500 1169683219 /nfs/dbraw/zinc/68/32/19/1169683219.db2.gz YWCKRJAIARFZIT-VXGBXAGGSA-N 1 3 194.322 1.459 20 30 ADEDHO CC#CCN1CCC[C@@H](C)[C@@H]1CC[NH3+] 404412497 1169683828 /nfs/dbraw/zinc/68/38/28/1169683828.db2.gz YWCKRJAIARFZIT-NEPJUHHUSA-N 1 3 194.322 1.459 20 30 ADEDHO C#CCCCCCC[NH2+][C@H]1C[C@@H](N)C1 1574546027 1170681897 /nfs/dbraw/zinc/68/18/97/1170681897.db2.gz XUUZQBDMWRXTBB-TXEJJXNPSA-N 1 3 194.322 1.649 20 30 ADEDHO C=CC[C@H]1CC[C@@H]([NH2+][C@H]2C[C@@H](N)C2)C1 1574900297 1170684543 /nfs/dbraw/zinc/68/45/43/1170684543.db2.gz UMQRKZONGTWMBU-NNYUYHANSA-N 1 3 194.322 1.811 20 30 ADEDHO C[C@@H](C#N)CN(C)C[C@H]1CC[C@@H]([NH3+])C1 1575045876 1170684820 /nfs/dbraw/zinc/68/48/20/1170684820.db2.gz RPDQLOMUKVGPJT-GARJFASQSA-N 1 3 195.310 1.205 20 30 ADEDHO C=CC[C@H]1CC[C@H]([NH2+][C@H]2C[C@@H](N)C2)C1 1574900291 1170685648 /nfs/dbraw/zinc/68/56/48/1170685648.db2.gz UMQRKZONGTWMBU-FIQHERPVSA-N 1 3 194.322 1.811 20 30 ADEDHO C=CC[C@@H]1CC[C@H]([NH2+][C@H]2C[C@@H](N)C2)C1 1574900298 1170685745 /nfs/dbraw/zinc/68/57/45/1170685745.db2.gz UMQRKZONGTWMBU-WYUUTHIRSA-N 1 3 194.322 1.811 20 30 ADEDHO C[C@H](C#N)CN(C)C[C@H]1CC[C@@H]([NH3+])C1 1575045877 1170685973 /nfs/dbraw/zinc/68/59/73/1170685973.db2.gz RPDQLOMUKVGPJT-OUAUKWLOSA-N 1 3 195.310 1.205 20 30 ADEDHO C=CC[C@@H]1CC[C@@H]([NH2+][C@H]2C[C@@H](N)C2)C1 1574900295 1170685991 /nfs/dbraw/zinc/68/59/91/1170685991.db2.gz UMQRKZONGTWMBU-KKOKHZNYSA-N 1 3 194.322 1.811 20 30 ADEDHO CC(C)(CN)C[NH2+][C@@H]1CC[C@H](C#N)C1 1575314929 1170687408 /nfs/dbraw/zinc/68/74/08/1170687408.db2.gz DJQAQTMCBVJWPT-VHSXEESVSA-N 1 3 195.310 1.253 20 30 ADEDHO CC(C)(C[NH3+])CN[C@@H]1CC[C@H](C#N)C1 1575314929 1170687412 /nfs/dbraw/zinc/68/74/12/1170687412.db2.gz DJQAQTMCBVJWPT-VHSXEESVSA-N 1 3 195.310 1.253 20 30 ADEDHO CC(C)(C#N)CNC1CC2(C1)C[C@H]2[NH3+] 1575101149 1170688722 /nfs/dbraw/zinc/68/87/22/1170688722.db2.gz UHOBDNRSUCBXTQ-INWMGODYSA-N 1 3 193.294 1.006 20 30 ADEDHO CC(C)(CCC#N)C[NH2+][C@H]1C[C@H](N)C1 1575299034 1170689032 /nfs/dbraw/zinc/68/90/32/1170689032.db2.gz VQAAMSNDGSEBBI-MGCOHNPYSA-N 1 3 195.310 1.396 20 30 ADEDHO CC(C)(C#N)CNC1CC2(C1)C[C@@H]2[NH3+] 1575101154 1170689245 /nfs/dbraw/zinc/68/92/45/1170689245.db2.gz UHOBDNRSUCBXTQ-YUCVTWSNSA-N 1 3 193.294 1.006 20 30 ADEDHO C[C@H](CC#N)N[C@@H]1CC[C@@H](C[NH3+])C1 1575914943 1170689993 /nfs/dbraw/zinc/68/99/93/1170689993.db2.gz NGWVSNAWZMZPFL-OPRDCNLKSA-N 1 3 181.283 1.006 20 30 ADEDHO C[C@@H](CCC#N)C[NH2+][C@H]1C[C@H](N)C1 1575940990 1170690382 /nfs/dbraw/zinc/69/03/82/1170690382.db2.gz GHOBCYVAKPMTDR-GUBZILKMSA-N 1 3 181.283 1.006 20 30 ADEDHO C[C@H](CC#N)N[C@@H]1CC[C@H](C[NH3+])C1 1575914942 1170690557 /nfs/dbraw/zinc/69/05/57/1170690557.db2.gz NGWVSNAWZMZPFL-KXUCPTDWSA-N 1 3 181.283 1.006 20 30 ADEDHO C[C@@H](CCC#N)C[NH2+][C@H]1C[C@@H](N)C1 1575940991 1170690615 /nfs/dbraw/zinc/69/06/15/1170690615.db2.gz GHOBCYVAKPMTDR-LPEHRKFASA-N 1 3 181.283 1.006 20 30 ADEDHO C[C@@H](CC#N)NC1CCC([NH3+])CC1 1575914123 1170690627 /nfs/dbraw/zinc/69/06/27/1170690627.db2.gz IRGNNOOMDHZSRH-IDKOKCKLSA-N 1 3 181.283 1.148 20 30 ADEDHO C[C@H](CC#N)NC[C@H]1CC[C@@H]([NH3+])C1 1575916497 1170690692 /nfs/dbraw/zinc/69/06/92/1170690692.db2.gz ZDBZBYANKCMNDA-KXUCPTDWSA-N 1 3 181.283 1.006 20 30 ADEDHO C[C@H](CC#N)N(C)C[C@H]1CC[C@@H]([NH3+])C1 1575912118 1170690830 /nfs/dbraw/zinc/69/08/30/1170690830.db2.gz MCVDLDBFWBGQQQ-OUAUKWLOSA-N 1 3 195.310 1.348 20 30 ADEDHO C[C@@H](CC#N)NC[C@H]1CC[C@@H]([NH3+])C1 1575916498 1170690931 /nfs/dbraw/zinc/69/09/31/1170690931.db2.gz ZDBZBYANKCMNDA-LPEHRKFASA-N 1 3 181.283 1.006 20 30 ADEDHO C[C@@H](CC#N)NC1CCC(C[NH3+])CC1 1575916488 1170690974 /nfs/dbraw/zinc/69/09/74/1170690974.db2.gz YYSKCJWPCLSJJQ-WHXUTIOJSA-N 1 3 195.310 1.396 20 30 ADEDHO C[C@@H](CC#N)N(C)C[C@H]1CC[C@@H]([NH3+])C1 1575912102 1170691060 /nfs/dbraw/zinc/69/10/60/1170691060.db2.gz MCVDLDBFWBGQQQ-GARJFASQSA-N 1 3 195.310 1.348 20 30 ADEDHO C[C@H](CCC#N)C[NH2+][C@H]1C[C@H](N)C1 1575940992 1170691471 /nfs/dbraw/zinc/69/14/71/1170691471.db2.gz GHOBCYVAKPMTDR-OPRDCNLKSA-N 1 3 181.283 1.006 20 30 ADEDHO C[C@H](CC#N)N[C@H]1CC[C@H](C[NH3+])C1 1575914944 1170691761 /nfs/dbraw/zinc/69/17/61/1170691761.db2.gz NGWVSNAWZMZPFL-UTLUCORTSA-N 1 3 181.283 1.006 20 30 ADEDHO C[C@H](CC#N)N[C@H]1CC[C@@H](C[NH3+])C1 1575914941 1170691890 /nfs/dbraw/zinc/69/18/90/1170691890.db2.gz NGWVSNAWZMZPFL-BBBLOLIVSA-N 1 3 181.283 1.006 20 30 ADEDHO C[C@H](CCC#N)C[NH2+][C@H]1C[C@@H](N)C1 1575940989 1170691906 /nfs/dbraw/zinc/69/19/06/1170691906.db2.gz GHOBCYVAKPMTDR-BBBLOLIVSA-N 1 3 181.283 1.006 20 30 ADEDHO C[C@H](CCC#N)C[NH2+][C@H]1CCN[C@@H]1C 1575941076 1170692012 /nfs/dbraw/zinc/69/20/12/1170692012.db2.gz IMUCHAOOAOQUCB-MXWKQRLJSA-N 1 3 195.310 1.266 20 30 ADEDHO C[C@@H](CCC#N)C[NH2+][C@H]1CCN[C@@H]1C 1575941075 1170692263 /nfs/dbraw/zinc/69/22/63/1170692263.db2.gz IMUCHAOOAOQUCB-AXFHLTTASA-N 1 3 195.310 1.266 20 30 ADEDHO C[C@H](CC#N)NC1CCC(C[NH3+])CC1 1575916487 1170692304 /nfs/dbraw/zinc/69/23/04/1170692304.db2.gz YYSKCJWPCLSJJQ-KPPDAEKUSA-N 1 3 195.310 1.396 20 30 ADEDHO C[C@H](CC#N)NC1CCC([NH3+])CC1 1575914130 1170692443 /nfs/dbraw/zinc/69/24/43/1170692443.db2.gz IRGNNOOMDHZSRH-XNWIYYODSA-N 1 3 181.283 1.148 20 30 ADEDHO CC[C@@H](CC#N)NC1CC2(C1)C[C@H]2[NH3+] 1577040384 1170711882 /nfs/dbraw/zinc/71/18/82/1170711882.db2.gz AZSRRTIYPJOQCH-QPBDYMMBSA-N 1 3 193.294 1.148 20 30 ADEDHO CC[C@@H](CC#N)NC1CC2(C1)C[C@@H]2[NH3+] 1577040386 1170713197 /nfs/dbraw/zinc/71/31/97/1170713197.db2.gz AZSRRTIYPJOQCH-XEAZBWPWSA-N 1 3 193.294 1.148 20 30 ADEDHO CC[C@H](CC#N)NC1CC2(C1)C[C@H]2[NH3+] 1577040383 1170714363 /nfs/dbraw/zinc/71/43/63/1170714363.db2.gz AZSRRTIYPJOQCH-BZCXBAJXSA-N 1 3 193.294 1.148 20 30 ADEDHO CC[C@H](CC#N)NC1CC2(C1)C[C@@H]2[NH3+] 1577040385 1170714382 /nfs/dbraw/zinc/71/43/82/1170714382.db2.gz AZSRRTIYPJOQCH-VKAADOFISA-N 1 3 193.294 1.148 20 30 ADEDHO N#CC1CCC([NH2+][C@H]2C[C@@H](N)C2)CC1 1580040752 1170744112 /nfs/dbraw/zinc/74/41/12/1170744112.db2.gz OVOJSPLRFSAMGY-WHTULNAYSA-N 1 3 193.294 1.148 20 30 ADEDHO N#CC1CCC([NH2+][C@H]2C[C@H](N)C2)CC1 1580040751 1170746096 /nfs/dbraw/zinc/74/60/96/1170746096.db2.gz OVOJSPLRFSAMGY-FVDFVZEOSA-N 1 3 193.294 1.148 20 30 ADEDHO C=CCCC[N@H+]1CCC[C@@H](CN)C1 70593242 571673701 /nfs/dbraw/zinc/67/37/01/571673701.db2.gz SNQZVZJSOBRDHQ-NSHDSACASA-N 1 3 182.311 1.623 20 30 ADEDHO C=CCCC[N@@H+]1CCC[C@@H](CN)C1 70593242 571673703 /nfs/dbraw/zinc/67/37/03/571673703.db2.gz SNQZVZJSOBRDHQ-NSHDSACASA-N 1 3 182.311 1.623 20 30 ADEDHO C=CCCCN1CCC[C@@H](C[NH3+])C1 70593242 571673704 /nfs/dbraw/zinc/67/37/04/571673704.db2.gz SNQZVZJSOBRDHQ-NSHDSACASA-N 1 3 182.311 1.623 20 30 ADEDHO C=CCCC[N@H+]1CCC[C@H](CN)C1 70593241 571674366 /nfs/dbraw/zinc/67/43/66/571674366.db2.gz SNQZVZJSOBRDHQ-LLVKDONJSA-N 1 3 182.311 1.623 20 30 ADEDHO C=CCCC[N@@H+]1CCC[C@H](CN)C1 70593241 571674368 /nfs/dbraw/zinc/67/43/68/571674368.db2.gz SNQZVZJSOBRDHQ-LLVKDONJSA-N 1 3 182.311 1.623 20 30 ADEDHO C=CCCCN1CCC[C@H](C[NH3+])C1 70593241 571674369 /nfs/dbraw/zinc/67/43/69/571674369.db2.gz SNQZVZJSOBRDHQ-LLVKDONJSA-N 1 3 182.311 1.623 20 30 ADEDHO C=C(C)CCN1C[C@@H]2C[NH2+]C[C@@H]2C1 168018334 572206952 /nfs/dbraw/zinc/20/69/52/572206952.db2.gz LDWLQXFMBMNCEY-PHIMTYICSA-N 1 3 180.295 1.104 20 30 ADEDHO C=C(C)CCN1C[C@H]2C[NH2+]C[C@@H]2C1 168018435 572208042 /nfs/dbraw/zinc/20/80/42/572208042.db2.gz LDWLQXFMBMNCEY-GHMZBOCLSA-N 1 3 180.295 1.104 20 30 ADEDHO C=CCN1C[C@H]2CC[N@@H+](C)C[C@H]2C1 306973892 572829069 /nfs/dbraw/zinc/82/90/69/572829069.db2.gz XRLHSWPPNMACEE-MNOVXSKESA-N 1 3 180.295 1.056 20 30 ADEDHO C=CCN1C[C@H]2CC[N@H+](C)C[C@H]2C1 306973892 572829071 /nfs/dbraw/zinc/82/90/71/572829071.db2.gz XRLHSWPPNMACEE-MNOVXSKESA-N 1 3 180.295 1.056 20 30 ADEDHO C=CCN(C[C@@H]1CCC[NH2+]C1)C(C)C 128672433 573085134 /nfs/dbraw/zinc/08/51/34/573085134.db2.gz YVMYEXAOWXADLV-GFCCVEGCSA-N 1 3 196.338 1.882 20 30 ADEDHO C=CC[N@H+](C[C@@H]1CCCNC1)C(C)C 128672433 573085140 /nfs/dbraw/zinc/08/51/40/573085140.db2.gz YVMYEXAOWXADLV-GFCCVEGCSA-N 1 3 196.338 1.882 20 30 ADEDHO C=CC[N@@H+](C[C@@H]1CCCNC1)C(C)C 128672433 573085147 /nfs/dbraw/zinc/08/51/47/573085147.db2.gz YVMYEXAOWXADLV-GFCCVEGCSA-N 1 3 196.338 1.882 20 30 ADEDHO C=CCN(C[C@H]1CCC[NH2+]C1)C(C)C 128672668 573088495 /nfs/dbraw/zinc/08/84/95/573088495.db2.gz YVMYEXAOWXADLV-LBPRGKRZSA-N 1 3 196.338 1.882 20 30 ADEDHO C=CC[N@H+](C[C@H]1CCCNC1)C(C)C 128672668 573088501 /nfs/dbraw/zinc/08/85/01/573088501.db2.gz YVMYEXAOWXADLV-LBPRGKRZSA-N 1 3 196.338 1.882 20 30 ADEDHO C=CC[N@@H+](C[C@H]1CCCNC1)C(C)C 128672668 573088509 /nfs/dbraw/zinc/08/85/09/573088509.db2.gz YVMYEXAOWXADLV-LBPRGKRZSA-N 1 3 196.338 1.882 20 30 ADEDHO C=CCN1CC[C@H]([NH3+])[C@H](CC)C1 122313974 573723288 /nfs/dbraw/zinc/72/32/88/573723288.db2.gz VKINUIPYATVLOO-ZJUUUORDSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCN[C@H](C[NH3+])C1CCCCC1 83759260 486841010 /nfs/dbraw/zinc/84/10/10/486841010.db2.gz JOYVTOKKJFOKIO-LLVKDONJSA-N 1 3 182.311 1.670 20 30 ADEDHO C=CCN[C@@](C)(C[NH3+])C(C)C 83759381 486841148 /nfs/dbraw/zinc/84/11/48/486841148.db2.gz UUXJURGWGFZEPD-VIFPVBQESA-N 1 3 156.273 1.135 20 30 ADEDHO C=CCN[C@](C)(C[NH3+])C(C)C 83759379 486841188 /nfs/dbraw/zinc/84/11/88/486841188.db2.gz UUXJURGWGFZEPD-SECBINFHSA-N 1 3 156.273 1.135 20 30 ADEDHO C=CCN[C@@H](C[NH3+])C1CCCCC1 83759258 486841331 /nfs/dbraw/zinc/84/13/31/486841331.db2.gz JOYVTOKKJFOKIO-NSHDSACASA-N 1 3 182.311 1.670 20 30 ADEDHO C=CCCCN(C)CC(C)(C)C[NH3+] 86638312 486883180 /nfs/dbraw/zinc/88/31/80/486883180.db2.gz HNRKOXCMTKXGSR-UHFFFAOYSA-N 1 3 184.327 1.869 20 30 ADEDHO C=CCCN(C)CC(C)(C)C[NH3+] 86638271 486883355 /nfs/dbraw/zinc/88/33/55/486883355.db2.gz MQWGWIJGHCVFAF-UHFFFAOYSA-N 1 3 170.300 1.479 20 30 ADEDHO C=CCN1CCC(OCCC[NH3+])CC1 86723838 486884598 /nfs/dbraw/zinc/88/45/98/486884598.db2.gz UKATUFRYKWGWDB-UHFFFAOYSA-N 1 3 198.310 1.002 20 30 ADEDHO C=CCCCN1CC[C@H]([NH3+])[C@H](C)C1 86886929 486889396 /nfs/dbraw/zinc/88/93/96/486889396.db2.gz STJHUOXUMHOGLK-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@H](N)[C@@H](C)C1 86886933 486889408 /nfs/dbraw/zinc/88/94/08/486889408.db2.gz STJHUOXUMHOGLK-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@H+]1CC[C@H](N)[C@@H](C)C1 86886933 486889413 /nfs/dbraw/zinc/88/94/13/486889413.db2.gz STJHUOXUMHOGLK-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCCN1CC[C@H]([NH3+])[C@@H](C)C1 86886933 486889416 /nfs/dbraw/zinc/88/94/16/486889416.db2.gz STJHUOXUMHOGLK-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@H](N)[C@H](C)C1 86886929 486889385 /nfs/dbraw/zinc/88/93/85/486889385.db2.gz STJHUOXUMHOGLK-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@H+]1CC[C@H](N)[C@H](C)C1 86886929 486889389 /nfs/dbraw/zinc/88/93/89/486889389.db2.gz STJHUOXUMHOGLK-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN(C)CCC[NH2+]C 87472576 486896076 /nfs/dbraw/zinc/89/60/76/486896076.db2.gz UJWJGUMWUVDSRZ-UHFFFAOYSA-N 1 3 156.273 1.104 20 30 ADEDHO C=CCC[N@@H+](C)CCCNC 87472576 486896082 /nfs/dbraw/zinc/89/60/82/486896082.db2.gz UJWJGUMWUVDSRZ-UHFFFAOYSA-N 1 3 156.273 1.104 20 30 ADEDHO C=CCC[N@H+](C)CCCNC 87472576 486896084 /nfs/dbraw/zinc/89/60/84/486896084.db2.gz UJWJGUMWUVDSRZ-UHFFFAOYSA-N 1 3 156.273 1.104 20 30 ADEDHO C=CCCC[N@H+]1C[C@@H](CN)C[C@@H]1C 122348008 486932125 /nfs/dbraw/zinc/93/21/25/486932125.db2.gz LFTMESYIBYGVFH-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@@H+]1C[C@@H](CN)C[C@@H]1C 122348008 486932130 /nfs/dbraw/zinc/93/21/30/486932130.db2.gz LFTMESYIBYGVFH-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@H+]1C[C@H](CN)C[C@H]1C 122348224 486932766 /nfs/dbraw/zinc/93/27/66/486932766.db2.gz LFTMESYIBYGVFH-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@@H+]1C[C@H](CN)C[C@H]1C 122348224 486932769 /nfs/dbraw/zinc/93/27/69/486932769.db2.gz LFTMESYIBYGVFH-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@H+]1C[C@@H](CN)C[C@H]1C 122347834 486932928 /nfs/dbraw/zinc/93/29/28/486932928.db2.gz LFTMESYIBYGVFH-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@@H+]1C[C@@H](CN)C[C@H]1C 122347834 486932929 /nfs/dbraw/zinc/93/29/29/486932929.db2.gz LFTMESYIBYGVFH-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@H+]1C[C@H](CN)C[C@@H]1C 122348424 486932960 /nfs/dbraw/zinc/93/29/60/486932960.db2.gz LFTMESYIBYGVFH-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@@H+]1C[C@H](CN)C[C@@H]1C 122348424 486932962 /nfs/dbraw/zinc/93/29/62/486932962.db2.gz LFTMESYIBYGVFH-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=C(C)C[N@H+](C)CCCN1CCCC1 679217838 486954773 /nfs/dbraw/zinc/95/47/73/486954773.db2.gz IWUVIHJOOSPJIX-UHFFFAOYSA-N 1 3 196.338 1.980 20 30 ADEDHO C=C(C)C[N@@H+](C)CCCN1CCCC1 679217838 486954779 /nfs/dbraw/zinc/95/47/79/486954779.db2.gz IWUVIHJOOSPJIX-UHFFFAOYSA-N 1 3 196.338 1.980 20 30 ADEDHO C=CCC[NH2+][C@H]1CCCC[C@@H]1CN 168500037 487001983 /nfs/dbraw/zinc/00/19/83/487001983.db2.gz HEROVHAPASLWSB-MNOVXSKESA-N 1 3 182.311 1.670 20 30 ADEDHO C=CCC[NH2+][C@H]1CCCC[C@H]1CN 168500244 487002011 /nfs/dbraw/zinc/00/20/11/487002011.db2.gz HEROVHAPASLWSB-QWRGUYRKSA-N 1 3 182.311 1.670 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCC[C@@H](N)C1 168500962 487002103 /nfs/dbraw/zinc/00/21/03/487002103.db2.gz OFOMRSHYAAWXSW-NXEZZACHSA-N 1 3 168.284 1.422 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCC[C@H](N)C1 168500779 487002132 /nfs/dbraw/zinc/00/21/32/487002132.db2.gz OFOMRSHYAAWXSW-VHSXEESVSA-N 1 3 168.284 1.422 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCCC[C@@H]1CN 168499948 487002182 /nfs/dbraw/zinc/00/21/82/487002182.db2.gz HEROVHAPASLWSB-GHMZBOCLSA-N 1 3 182.311 1.670 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCCC[C@H]1CN 168500168 487002215 /nfs/dbraw/zinc/00/22/15/487002215.db2.gz HEROVHAPASLWSB-WDEREUQCSA-N 1 3 182.311 1.670 20 30 ADEDHO C=CCC[NH2+][C@H]1CCC[C@@H](N)C1 168501050 487002406 /nfs/dbraw/zinc/00/24/06/487002406.db2.gz OFOMRSHYAAWXSW-ZJUUUORDSA-N 1 3 168.284 1.422 20 30 ADEDHO C=CCC[NH2+][C@H]1CCC[C@H](N)C1 168500883 487002417 /nfs/dbraw/zinc/00/24/17/487002417.db2.gz OFOMRSHYAAWXSW-UWVGGRQHSA-N 1 3 168.284 1.422 20 30 ADEDHO C=CCC[NH2+][C@H]1CCC[C@@H]1CN 168513955 487002766 /nfs/dbraw/zinc/00/27/66/487002766.db2.gz WKRMTVHQSPOQKJ-ZJUUUORDSA-N 1 3 168.284 1.280 20 30 ADEDHO C=CCC[NH2+][C@H]1CCC[C@H]1CN 168514142 487003059 /nfs/dbraw/zinc/00/30/59/487003059.db2.gz WKRMTVHQSPOQKJ-UWVGGRQHSA-N 1 3 168.284 1.280 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCC[C@H]1CN 168514057 487003180 /nfs/dbraw/zinc/00/31/80/487003180.db2.gz WKRMTVHQSPOQKJ-VHSXEESVSA-N 1 3 168.284 1.280 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCC[C@@H]1CN 168513856 487003295 /nfs/dbraw/zinc/00/32/95/487003295.db2.gz WKRMTVHQSPOQKJ-NXEZZACHSA-N 1 3 168.284 1.280 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@H]1CCC[C@H](N)C1 169110335 487008238 /nfs/dbraw/zinc/00/82/38/487008238.db2.gz KMGMDXBMWWGSEK-DCAQKATOSA-N 1 3 182.311 1.811 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@@H]1CCC[C@H](N)C1 169110168 487008287 /nfs/dbraw/zinc/00/82/87/487008287.db2.gz KMGMDXBMWWGSEK-GARJFASQSA-N 1 3 182.311 1.811 20 30 ADEDHO C=CC[N@H+](C)CCCN1CCCCC1 682031645 487041569 /nfs/dbraw/zinc/04/15/69/487041569.db2.gz OQZDTJJZEIZCTF-UHFFFAOYSA-N 1 3 196.338 1.980 20 30 ADEDHO C=CC[N@@H+](C)CCCN1CCCCC1 682031645 487041571 /nfs/dbraw/zinc/04/15/71/487041571.db2.gz OQZDTJJZEIZCTF-UHFFFAOYSA-N 1 3 196.338 1.980 20 30 ADEDHO C=CCC[N@@H+]1CC[C@@H](N)[C@@H](CC)C1 226033590 487045677 /nfs/dbraw/zinc/04/56/77/487045677.db2.gz AFALQUFTWCNZFP-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCC[N@H+]1CC[C@@H](N)[C@@H](CC)C1 226033590 487045679 /nfs/dbraw/zinc/04/56/79/487045679.db2.gz AFALQUFTWCNZFP-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN1CC[C@@H]([NH3+])[C@@H](CC)C1 226033590 487045682 /nfs/dbraw/zinc/04/56/82/487045682.db2.gz AFALQUFTWCNZFP-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@@H](N)[C@@H](C)C1 227074627 487053554 /nfs/dbraw/zinc/05/35/54/487053554.db2.gz STJHUOXUMHOGLK-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@H+]1CC[C@@H](N)[C@@H](C)C1 227074627 487053556 /nfs/dbraw/zinc/05/35/56/487053556.db2.gz STJHUOXUMHOGLK-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCCN1CC[C@@H]([NH3+])[C@@H](C)C1 227074627 487053559 /nfs/dbraw/zinc/05/35/59/487053559.db2.gz STJHUOXUMHOGLK-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN(C)CCC[NH+]1CCCC1 682435238 487058668 /nfs/dbraw/zinc/05/86/68/487058668.db2.gz OKVDHYNZXUBSND-UHFFFAOYSA-N 1 3 196.338 1.980 20 30 ADEDHO C=CCCN(C)CC[C@@H]1CCC[N@@H+]1C 682435551 487059365 /nfs/dbraw/zinc/05/93/65/487059365.db2.gz XVROVMYROJXVTF-LBPRGKRZSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CCCN(C)CC[C@@H]1CCC[N@H+]1C 682435551 487059370 /nfs/dbraw/zinc/05/93/70/487059370.db2.gz XVROVMYROJXVTF-LBPRGKRZSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CCCN(C)CC[C@H]1CCC[N@@H+]1C 682435550 487060087 /nfs/dbraw/zinc/06/00/87/487060087.db2.gz XVROVMYROJXVTF-GFCCVEGCSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CCCN(C)CC[C@H]1CCC[N@H+]1C 682435550 487060094 /nfs/dbraw/zinc/06/00/94/487060094.db2.gz XVROVMYROJXVTF-GFCCVEGCSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@@H]1CCC[C@@H](N)C1 228902053 487062978 /nfs/dbraw/zinc/06/29/78/487062978.db2.gz KMGMDXBMWWGSEK-HBNTYKKESA-N 1 3 182.311 1.811 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@H]1CCC[C@@H](N)C1 228902067 487063289 /nfs/dbraw/zinc/06/32/89/487063289.db2.gz KMGMDXBMWWGSEK-AXFHLTTASA-N 1 3 182.311 1.811 20 30 ADEDHO C=CCC[N@H+]1CCC[C@H](N(C)C)CC1 683228185 487087038 /nfs/dbraw/zinc/08/70/38/487087038.db2.gz ZEEOGKQOPDZRKX-LBPRGKRZSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CCC[N@@H+]1CCC[C@H](N(C)C)CC1 683228185 487087041 /nfs/dbraw/zinc/08/70/41/487087041.db2.gz ZEEOGKQOPDZRKX-LBPRGKRZSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CCCN1CCC[C@H]([NH+](C)C)CC1 683228185 487087044 /nfs/dbraw/zinc/08/70/44/487087044.db2.gz ZEEOGKQOPDZRKX-LBPRGKRZSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CCC[N@H+]1CCC[C@@H](N(C)C)CC1 683228184 487087368 /nfs/dbraw/zinc/08/73/68/487087368.db2.gz ZEEOGKQOPDZRKX-GFCCVEGCSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CCC[N@@H+]1CCC[C@@H](N(C)C)CC1 683228184 487087371 /nfs/dbraw/zinc/08/73/71/487087371.db2.gz ZEEOGKQOPDZRKX-GFCCVEGCSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CCCN1CCC[C@@H]([NH+](C)C)CC1 683228184 487087375 /nfs/dbraw/zinc/08/73/75/487087375.db2.gz ZEEOGKQOPDZRKX-GFCCVEGCSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CCCN[C@H]1CC[N@@H+]2CCC[C@H]2C1 250524019 487113496 /nfs/dbraw/zinc/11/34/96/487113496.db2.gz OACSMODWRHUQQI-RYUDHWBXSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCCN[C@H]1CC[N@H+]2CCC[C@H]2C1 250524019 487113500 /nfs/dbraw/zinc/11/35/00/487113500.db2.gz OACSMODWRHUQQI-RYUDHWBXSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCC[NH2+][C@H]1CCN2CCC[C@H]2C1 250524019 487113503 /nfs/dbraw/zinc/11/35/03/487113503.db2.gz OACSMODWRHUQQI-RYUDHWBXSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCCN[C@@H]1CC[N@@H+]2CCC[C@H]2C1 250524017 487113615 /nfs/dbraw/zinc/11/36/15/487113615.db2.gz OACSMODWRHUQQI-NEPJUHHUSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCCN[C@@H]1CC[N@H+]2CCC[C@H]2C1 250524017 487113618 /nfs/dbraw/zinc/11/36/18/487113618.db2.gz OACSMODWRHUQQI-NEPJUHHUSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCN2CCC[C@H]2C1 250524017 487113621 /nfs/dbraw/zinc/11/36/21/487113621.db2.gz OACSMODWRHUQQI-NEPJUHHUSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCC[N@@H+]1CC[C@@H](N)[C@H](CC)C1 251527258 487118364 /nfs/dbraw/zinc/11/83/64/487118364.db2.gz AFALQUFTWCNZFP-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCC[N@H+]1CC[C@@H](N)[C@H](CC)C1 251527258 487118369 /nfs/dbraw/zinc/11/83/69/487118369.db2.gz AFALQUFTWCNZFP-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN1CC[C@@H]([NH3+])[C@H](CC)C1 251527258 487118375 /nfs/dbraw/zinc/11/83/75/487118375.db2.gz AFALQUFTWCNZFP-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@@H](N)[C@H](C)C1 251864432 487120308 /nfs/dbraw/zinc/12/03/08/487120308.db2.gz STJHUOXUMHOGLK-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@H+]1CC[C@@H](N)[C@H](C)C1 251864432 487120311 /nfs/dbraw/zinc/12/03/11/487120311.db2.gz STJHUOXUMHOGLK-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCCN1CC[C@@H]([NH3+])[C@H](C)C1 251864432 487120314 /nfs/dbraw/zinc/12/03/14/487120314.db2.gz STJHUOXUMHOGLK-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@H]1CCC[C@H]1CN 252971293 487130060 /nfs/dbraw/zinc/13/00/60/487130060.db2.gz XWMBSUZQQPUURC-DCAQKATOSA-N 1 3 182.311 1.668 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@@H]1CCC[C@H]1CN 252971294 487130657 /nfs/dbraw/zinc/13/06/57/487130657.db2.gz XWMBSUZQQPUURC-GARJFASQSA-N 1 3 182.311 1.668 20 30 ADEDHO C=CCC[N@H+]1CC[C@@H](C)[C@H](CN)C1 253190628 487131350 /nfs/dbraw/zinc/13/13/50/487131350.db2.gz LIMKYQXPMPNPEQ-GHMZBOCLSA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCC[N@@H+]1CC[C@@H](C)[C@H](CN)C1 253190628 487131351 /nfs/dbraw/zinc/13/13/51/487131351.db2.gz LIMKYQXPMPNPEQ-GHMZBOCLSA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCCN1CC[C@@H](C)[C@H](C[NH3+])C1 253190628 487131354 /nfs/dbraw/zinc/13/13/54/487131354.db2.gz LIMKYQXPMPNPEQ-GHMZBOCLSA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCC[N@H+]1CC[C@H](C)[C@H](CN)C1 253190629 487132083 /nfs/dbraw/zinc/13/20/83/487132083.db2.gz LIMKYQXPMPNPEQ-WDEREUQCSA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCC[N@@H+]1CC[C@H](C)[C@H](CN)C1 253190629 487132086 /nfs/dbraw/zinc/13/20/86/487132086.db2.gz LIMKYQXPMPNPEQ-WDEREUQCSA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCCN1CC[C@H](C)[C@H](C[NH3+])C1 253190629 487132090 /nfs/dbraw/zinc/13/20/90/487132090.db2.gz LIMKYQXPMPNPEQ-WDEREUQCSA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCCC[N@H+]1CC[C@@H](C)[C@H](CN)C1 253201561 487132323 /nfs/dbraw/zinc/13/23/23/487132323.db2.gz YBNMFSCNFFZREX-VXGBXAGGSA-N 1 3 196.338 1.869 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@@H](C)[C@H](CN)C1 253201561 487132327 /nfs/dbraw/zinc/13/23/27/487132327.db2.gz YBNMFSCNFFZREX-VXGBXAGGSA-N 1 3 196.338 1.869 20 30 ADEDHO C=CCCC[N@H+]1CC[C@H](C)[C@H](CN)C1 253201558 487132472 /nfs/dbraw/zinc/13/24/72/487132472.db2.gz YBNMFSCNFFZREX-NWDGAFQWSA-N 1 3 196.338 1.869 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@H](C)[C@H](CN)C1 253201558 487132477 /nfs/dbraw/zinc/13/24/77/487132477.db2.gz YBNMFSCNFFZREX-NWDGAFQWSA-N 1 3 196.338 1.869 20 30 ADEDHO C=CCCCN1C[C@@H]([NH3+])[C@H](C)C1 300048245 487141646 /nfs/dbraw/zinc/14/16/46/487141646.db2.gz INJKTLLTBPLRLX-NXEZZACHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCOCCN[C@H]1CCC[C@@H]([NH3+])C1 308508585 487202416 /nfs/dbraw/zinc/20/24/16/487202416.db2.gz AYYZMWHSVBPNJT-MNOVXSKESA-N 1 3 198.310 1.049 20 30 ADEDHO C=CCOCCN[C@@H]1CCC[C@H]([NH3+])C1 308508587 487202567 /nfs/dbraw/zinc/20/25/67/487202567.db2.gz AYYZMWHSVBPNJT-WDEREUQCSA-N 1 3 198.310 1.049 20 30 ADEDHO C=CCOCCN[C@@H]1CCC[C@@H]([NH3+])C1 308508584 487202748 /nfs/dbraw/zinc/20/27/48/487202748.db2.gz AYYZMWHSVBPNJT-GHMZBOCLSA-N 1 3 198.310 1.049 20 30 ADEDHO C=CCOCCN[C@H]1CCC[C@H]([NH3+])C1 308508586 487202804 /nfs/dbraw/zinc/20/28/04/487202804.db2.gz AYYZMWHSVBPNJT-QWRGUYRKSA-N 1 3 198.310 1.049 20 30 ADEDHO C=CCCN[C@H](C)[C@@H]1CCCC[NH2+]1 386525254 487256420 /nfs/dbraw/zinc/25/64/20/487256420.db2.gz ZMEXFTGMSGLEBN-MNOVXSKESA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCCN[C@H](C)[C@H]1CCCC[NH2+]1 386525252 487256465 /nfs/dbraw/zinc/25/64/65/487256465.db2.gz ZMEXFTGMSGLEBN-GHMZBOCLSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCCN[C@@H](C)[C@@H]1CCCC[NH2+]1 386525256 487256486 /nfs/dbraw/zinc/25/64/86/487256486.db2.gz ZMEXFTGMSGLEBN-QWRGUYRKSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCCN[C@@H](C)[C@H]1CCCC[NH2+]1 386525259 487256593 /nfs/dbraw/zinc/25/65/93/487256593.db2.gz ZMEXFTGMSGLEBN-WDEREUQCSA-N 1 3 182.311 1.683 20 30 ADEDHO C=C(C)CC[NH2+][C@H]1CCC[C@H](N)C1 386860645 487257108 /nfs/dbraw/zinc/25/71/08/487257108.db2.gz JLEIPNHEYHVMHF-QWRGUYRKSA-N 1 3 182.311 1.812 20 30 ADEDHO C=C(C)CC[NH2+][C@H]1CCC[C@@H](N)C1 386860642 487257240 /nfs/dbraw/zinc/25/72/40/487257240.db2.gz JLEIPNHEYHVMHF-MNOVXSKESA-N 1 3 182.311 1.812 20 30 ADEDHO C=C(C)CC[NH2+][C@@H]1CCC[C@H](N)C1 386860652 487257364 /nfs/dbraw/zinc/25/73/64/487257364.db2.gz JLEIPNHEYHVMHF-WDEREUQCSA-N 1 3 182.311 1.812 20 30 ADEDHO C=C(C)CC[NH2+][C@@H]1CCC[C@@H](N)C1 386860640 487257386 /nfs/dbraw/zinc/25/73/86/487257386.db2.gz JLEIPNHEYHVMHF-GHMZBOCLSA-N 1 3 182.311 1.812 20 30 ADEDHO C=CCCC[NH2+][C@H]1CCC[C@H](N)C1 388644305 487260349 /nfs/dbraw/zinc/26/03/49/487260349.db2.gz PTVOIFBWKMVKQH-QWRGUYRKSA-N 1 3 182.311 1.812 20 30 ADEDHO C=CCCC[NH2+][C@@H]1CCC[C@H](N)C1 388644306 487260453 /nfs/dbraw/zinc/26/04/53/487260453.db2.gz PTVOIFBWKMVKQH-WDEREUQCSA-N 1 3 182.311 1.812 20 30 ADEDHO C=CCCC[NH2+][C@H]1CCC[C@@H](N)C1 388644303 487260695 /nfs/dbraw/zinc/26/06/95/487260695.db2.gz PTVOIFBWKMVKQH-MNOVXSKESA-N 1 3 182.311 1.812 20 30 ADEDHO C=CCCC[NH2+][C@@H]1CCC[C@@H](N)C1 388644302 487260854 /nfs/dbraw/zinc/26/08/54/487260854.db2.gz PTVOIFBWKMVKQH-GHMZBOCLSA-N 1 3 182.311 1.812 20 30 ADEDHO C=CC1CC[NH+](CCCN)CC1 666640339 487330838 /nfs/dbraw/zinc/33/08/38/487330838.db2.gz ZMCQJGWLYFSCQF-UHFFFAOYSA-N 1 3 168.284 1.233 20 30 ADEDHO C=CC1CCN(CCC[NH3+])CC1 666640339 487330842 /nfs/dbraw/zinc/33/08/42/487330842.db2.gz ZMCQJGWLYFSCQF-UHFFFAOYSA-N 1 3 168.284 1.233 20 30 ADEDHO C=C[C@@H]1CCCCN1CCC[NH3+] 666704806 487332492 /nfs/dbraw/zinc/33/24/92/487332492.db2.gz OPVCHJFIXTXBFE-SNVBAGLBSA-N 1 3 168.284 1.376 20 30 ADEDHO C=C[C@H]1CCCCN1CCC[NH3+] 666704804 487332569 /nfs/dbraw/zinc/33/25/69/487332569.db2.gz OPVCHJFIXTXBFE-JTQLQIEISA-N 1 3 168.284 1.376 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]C1CCNCC1 666736546 487333510 /nfs/dbraw/zinc/33/35/10/487333510.db2.gz OLIMYHKYTYUUQB-SNVBAGLBSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@H](C)[NH2+]C1CCNCC1 666736545 487333609 /nfs/dbraw/zinc/33/36/09/487333609.db2.gz OLIMYHKYTYUUQB-JTQLQIEISA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@H](C)[NH2+]C[C@@H]1CCCNC1 666765801 487335043 /nfs/dbraw/zinc/33/50/43/487335043.db2.gz ZOUSYSAHTJMCOF-NWDGAFQWSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]C[C@H]1CCCNC1 666765800 487335170 /nfs/dbraw/zinc/33/51/70/487335170.db2.gz ZOUSYSAHTJMCOF-NEPJUHHUSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]C[C@@H]1CCCNC1 666765803 487335659 /nfs/dbraw/zinc/33/56/59/487335659.db2.gz ZOUSYSAHTJMCOF-VXGBXAGGSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCC[C@H](C)[NH2+]C[C@H]1CCCNC1 666765802 487336374 /nfs/dbraw/zinc/33/63/74/487336374.db2.gz ZOUSYSAHTJMCOF-RYUDHWBXSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCC[C@H](C)NCC[NH2+]C 666779023 487336922 /nfs/dbraw/zinc/33/69/22/487336922.db2.gz YIMKCIKWUIMPFL-VIFPVBQESA-N 1 3 156.273 1.150 20 30 ADEDHO C=CCC[C@@H](C)NCC[NH2+]C 666779022 487337032 /nfs/dbraw/zinc/33/70/32/487337032.db2.gz YIMKCIKWUIMPFL-SECBINFHSA-N 1 3 156.273 1.150 20 30 ADEDHO C=CCC[C@H](C)NCC[NH2+]CC 666782305 487337884 /nfs/dbraw/zinc/33/78/84/487337884.db2.gz IKYIRBWUSANGJL-JTQLQIEISA-N 1 3 170.300 1.540 20 30 ADEDHO C=CCC[C@@H](C)NCC[NH2+]CC 666782306 487338096 /nfs/dbraw/zinc/33/80/96/487338096.db2.gz IKYIRBWUSANGJL-SNVBAGLBSA-N 1 3 170.300 1.540 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]C[C@H]1CCCN1 666783919 487339309 /nfs/dbraw/zinc/33/93/09/487339309.db2.gz OZKRWCDONGICSO-GHMZBOCLSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]C[C@@H]1CCCN1 666783920 487338854 /nfs/dbraw/zinc/33/88/54/487338854.db2.gz OZKRWCDONGICSO-MNOVXSKESA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@H](C)[NH2+]C[C@@H]1CCCN1 666783921 487338975 /nfs/dbraw/zinc/33/89/75/487338975.db2.gz OZKRWCDONGICSO-QWRGUYRKSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@H](C)[NH2+]C[C@H]1CCCN1 666783922 487339306 /nfs/dbraw/zinc/33/93/06/487339306.db2.gz OZKRWCDONGICSO-WDEREUQCSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@@H](C)N[C@H]1CCC[NH2+]C1 666814490 487339549 /nfs/dbraw/zinc/33/95/49/487339549.db2.gz AACXMGLSEWEGIU-MNOVXSKESA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]CCCNC 666808054 487339596 /nfs/dbraw/zinc/33/95/96/487339596.db2.gz CKYFUGQFVSVLTQ-SNVBAGLBSA-N 1 3 170.300 1.540 20 30 ADEDHO C=CCC[C@H](C)N[C@@H]1CCC[NH2+]C1 666814494 487339850 /nfs/dbraw/zinc/33/98/50/487339850.db2.gz AACXMGLSEWEGIU-WDEREUQCSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@@H](C)N[C@@H]1CCC[NH2+]C1 666814486 487339925 /nfs/dbraw/zinc/33/99/25/487339925.db2.gz AACXMGLSEWEGIU-GHMZBOCLSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@H](C)N[C@H]1CCC[NH2+]C1 666814493 487339950 /nfs/dbraw/zinc/33/99/50/487339950.db2.gz AACXMGLSEWEGIU-QWRGUYRKSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@H](C)[NH2+]CCCNC 666808053 487340022 /nfs/dbraw/zinc/34/00/22/487340022.db2.gz CKYFUGQFVSVLTQ-JTQLQIEISA-N 1 3 170.300 1.540 20 30 ADEDHO C=CCC[C@H](C)[NH2+]C[C@@H](C)CN 666826653 487340537 /nfs/dbraw/zinc/34/05/37/487340537.db2.gz IDPRJTJMBKVMDO-UWVGGRQHSA-N 1 3 170.300 1.526 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]C[C@H](C)CN 666826652 487340662 /nfs/dbraw/zinc/34/06/62/487340662.db2.gz IDPRJTJMBKVMDO-NXEZZACHSA-N 1 3 170.300 1.526 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]C[C@@H](C)CN 666826654 487340691 /nfs/dbraw/zinc/34/06/91/487340691.db2.gz IDPRJTJMBKVMDO-VHSXEESVSA-N 1 3 170.300 1.526 20 30 ADEDHO C=CCC[C@H](C)[NH2+]C[C@H](C)CN 666826655 487340911 /nfs/dbraw/zinc/34/09/11/487340911.db2.gz IDPRJTJMBKVMDO-ZJUUUORDSA-N 1 3 170.300 1.526 20 30 ADEDHO C=CCC[C@H](C)NC[C@@H](C)[NH2+]CC 666877381 487344908 /nfs/dbraw/zinc/34/49/08/487344908.db2.gz DOMKPRCCLCAOET-WDEREUQCSA-N 1 3 184.327 1.929 20 30 ADEDHO C=CCC[C@@H](C)NC[C@@H](C)[NH2+]CC 666877380 487345367 /nfs/dbraw/zinc/34/53/67/487345367.db2.gz DOMKPRCCLCAOET-GHMZBOCLSA-N 1 3 184.327 1.929 20 30 ADEDHO C=CCC[C@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666940467 487350114 /nfs/dbraw/zinc/35/01/14/487350114.db2.gz WDEJRCIRQRHSTE-UKKRHICBSA-N 1 3 180.295 1.149 20 30 ADEDHO C=CCC[C@@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666940468 487350271 /nfs/dbraw/zinc/35/02/71/487350271.db2.gz WDEJRCIRQRHSTE-ZNSHCXBVSA-N 1 3 180.295 1.149 20 30 ADEDHO C#CC[N@@H+](C)C1CCN(C(C)C)CC1 725799090 582483864 /nfs/dbraw/zinc/48/38/64/582483864.db2.gz QWTQGWPXOGTODU-UHFFFAOYSA-N 1 3 194.322 1.424 20 30 ADEDHO C#CC[N@H+](C)C1CCN(C(C)C)CC1 725799090 582483867 /nfs/dbraw/zinc/48/38/67/582483867.db2.gz QWTQGWPXOGTODU-UHFFFAOYSA-N 1 3 194.322 1.424 20 30 ADEDHO C#C[C@H](C)[N@H+](C)CC1CCN(C)CC1 894060516 582509647 /nfs/dbraw/zinc/50/96/47/582509647.db2.gz UFLUQYURJHAARI-NSHDSACASA-N 1 3 194.322 1.282 20 30 ADEDHO C#C[C@H](C)[N@@H+](C)CC1CCN(C)CC1 894060516 582509649 /nfs/dbraw/zinc/50/96/49/582509649.db2.gz UFLUQYURJHAARI-NSHDSACASA-N 1 3 194.322 1.282 20 30 ADEDHO C#C[C@@H](C)[N@H+](C)CC1CCN(C)CC1 894060515 582509985 /nfs/dbraw/zinc/50/99/85/582509985.db2.gz UFLUQYURJHAARI-LLVKDONJSA-N 1 3 194.322 1.282 20 30 ADEDHO C#C[C@@H](C)[N@@H+](C)CC1CCN(C)CC1 894060515 582509986 /nfs/dbraw/zinc/50/99/86/582509986.db2.gz UFLUQYURJHAARI-LLVKDONJSA-N 1 3 194.322 1.282 20 30 ADEDHO C=CCC[NH2+][C@H]1CCN2CCC[C@@H]2C1 157986732 582572454 /nfs/dbraw/zinc/57/24/54/582572454.db2.gz OACSMODWRHUQQI-NWDGAFQWSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCCN[C@H]1CC[N@@H+]2CCC[C@@H]2C1 157986732 582572452 /nfs/dbraw/zinc/57/24/52/582572452.db2.gz OACSMODWRHUQQI-NWDGAFQWSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCCN[C@H]1CC[N@H+]2CCC[C@@H]2C1 157986732 582572453 /nfs/dbraw/zinc/57/24/53/582572453.db2.gz OACSMODWRHUQQI-NWDGAFQWSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCCC[NH2+][C@H]1CCNC12CCC2 903467391 582625556 /nfs/dbraw/zinc/62/55/56/582625556.db2.gz AVIJQZZUMYAUIN-NSHDSACASA-N 1 3 194.322 1.827 20 30 ADEDHO C=CCCC[NH2+][C@@H]1CCNC12CCC2 903467390 582625507 /nfs/dbraw/zinc/62/55/07/582625507.db2.gz AVIJQZZUMYAUIN-LLVKDONJSA-N 1 3 194.322 1.827 20 30 ADEDHO C=CCCC[N@H+](CC)CCCN 903850303 582628969 /nfs/dbraw/zinc/62/89/69/582628969.db2.gz OENPWGLVELNSDH-UHFFFAOYSA-N 1 3 170.300 1.623 20 30 ADEDHO C=CCCC[N@@H+](CC)CCCN 903850303 582628970 /nfs/dbraw/zinc/62/89/70/582628970.db2.gz OENPWGLVELNSDH-UHFFFAOYSA-N 1 3 170.300 1.623 20 30 ADEDHO C=CCCCN(CC)CCC[NH3+] 903850303 582628971 /nfs/dbraw/zinc/62/89/71/582628971.db2.gz OENPWGLVELNSDH-UHFFFAOYSA-N 1 3 170.300 1.623 20 30 ADEDHO C=CCCN[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 157986564 582663360 /nfs/dbraw/zinc/66/33/60/582663360.db2.gz OACSMODWRHUQQI-VXGBXAGGSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCCN[C@@H]1CC[N@H+]2CCC[C@@H]2C1 157986564 582663361 /nfs/dbraw/zinc/66/33/61/582663361.db2.gz OACSMODWRHUQQI-VXGBXAGGSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCN2CCC[C@@H]2C1 157986564 582663362 /nfs/dbraw/zinc/66/33/62/582663362.db2.gz OACSMODWRHUQQI-VXGBXAGGSA-N 1 3 194.322 1.779 20 30 ADEDHO C#CC[N@@H+](C)C1CCN(CCC)CC1 732203845 582675292 /nfs/dbraw/zinc/67/52/92/582675292.db2.gz JRHXETQNIFIDHW-UHFFFAOYSA-N 1 3 194.322 1.426 20 30 ADEDHO C#CC[N@H+](C)C1CCN(CCC)CC1 732203845 582675293 /nfs/dbraw/zinc/67/52/93/582675293.db2.gz JRHXETQNIFIDHW-UHFFFAOYSA-N 1 3 194.322 1.426 20 30 ADEDHO C=C(C)CCN1C[C@@H]2C[NH2+]C[C@H]2C1 168018543 582706667 /nfs/dbraw/zinc/70/66/67/582706667.db2.gz LDWLQXFMBMNCEY-QWRGUYRKSA-N 1 3 180.295 1.104 20 30 ADEDHO C#CC[N@@H+](C)[C@H]1CCN(CC)[C@H](C)C1 740886220 582730268 /nfs/dbraw/zinc/73/02/68/582730268.db2.gz KDVXNMJMGLWJAA-NEPJUHHUSA-N 1 3 194.322 1.424 20 30 ADEDHO C#CC[N@H+](C)[C@H]1CCN(CC)[C@H](C)C1 740886220 582730271 /nfs/dbraw/zinc/73/02/71/582730271.db2.gz KDVXNMJMGLWJAA-NEPJUHHUSA-N 1 3 194.322 1.424 20 30 ADEDHO C#CC[N@@H+](C)[C@@H]1CCN(CC)[C@H](C)C1 740886227 582730375 /nfs/dbraw/zinc/73/03/75/582730375.db2.gz KDVXNMJMGLWJAA-VXGBXAGGSA-N 1 3 194.322 1.424 20 30 ADEDHO C#CC[N@H+](C)[C@@H]1CCN(CC)[C@H](C)C1 740886227 582730377 /nfs/dbraw/zinc/73/03/77/582730377.db2.gz KDVXNMJMGLWJAA-VXGBXAGGSA-N 1 3 194.322 1.424 20 30 ADEDHO C#CC[N@@H+](C)[C@@H]1CCN(CC)[C@@H](C)C1 740886225 582730399 /nfs/dbraw/zinc/73/03/99/582730399.db2.gz KDVXNMJMGLWJAA-NWDGAFQWSA-N 1 3 194.322 1.424 20 30 ADEDHO C#CC[N@H+](C)[C@@H]1CCN(CC)[C@@H](C)C1 740886225 582730400 /nfs/dbraw/zinc/73/04/00/582730400.db2.gz KDVXNMJMGLWJAA-NWDGAFQWSA-N 1 3 194.322 1.424 20 30 ADEDHO C#CC[N@@H+](C)[C@H]1CCN(CC)[C@@H](C)C1 740886226 582730961 /nfs/dbraw/zinc/73/09/61/582730961.db2.gz KDVXNMJMGLWJAA-RYUDHWBXSA-N 1 3 194.322 1.424 20 30 ADEDHO C#CC[N@H+](C)[C@H]1CCN(CC)[C@@H](C)C1 740886226 582730963 /nfs/dbraw/zinc/73/09/63/582730963.db2.gz KDVXNMJMGLWJAA-RYUDHWBXSA-N 1 3 194.322 1.424 20 30 ADEDHO CC#CCN(C)CC1CC[NH+](C)CC1 741785760 582733520 /nfs/dbraw/zinc/73/35/20/582733520.db2.gz ZUAWVJJXZAYMQC-UHFFFAOYSA-N 1 3 194.322 1.283 20 30 ADEDHO CC#CC[N@H+](C)CC1CCN(C)CC1 741785760 582733522 /nfs/dbraw/zinc/73/35/22/582733522.db2.gz ZUAWVJJXZAYMQC-UHFFFAOYSA-N 1 3 194.322 1.283 20 30 ADEDHO CC#CC[N@@H+](C)CC1CCN(C)CC1 741785760 582733524 /nfs/dbraw/zinc/73/35/24/582733524.db2.gz ZUAWVJJXZAYMQC-UHFFFAOYSA-N 1 3 194.322 1.283 20 30 ADEDHO C#CCC[N@H+]1CCC[C@@H](N(C)C)CC1 759977340 582806002 /nfs/dbraw/zinc/80/60/02/582806002.db2.gz PBFZZTVTBZYUFR-GFCCVEGCSA-N 1 3 194.322 1.426 20 30 ADEDHO C#CCC[N@@H+]1CCC[C@@H](N(C)C)CC1 759977340 582806003 /nfs/dbraw/zinc/80/60/03/582806003.db2.gz PBFZZTVTBZYUFR-GFCCVEGCSA-N 1 3 194.322 1.426 20 30 ADEDHO C#CCC[N@H+]1CCC[C@H](N(C)C)CC1 759977342 582806205 /nfs/dbraw/zinc/80/62/05/582806205.db2.gz PBFZZTVTBZYUFR-LBPRGKRZSA-N 1 3 194.322 1.426 20 30 ADEDHO C#CCC[N@@H+]1CCC[C@H](N(C)C)CC1 759977342 582806207 /nfs/dbraw/zinc/80/62/07/582806207.db2.gz PBFZZTVTBZYUFR-LBPRGKRZSA-N 1 3 194.322 1.426 20 30 ADEDHO C=CCC[N@H+]1C[C@H](CN)C[C@@H]1C 122320810 490027947 /nfs/dbraw/zinc/02/79/47/490027947.db2.gz NOSJUIOOIUBSTF-UWVGGRQHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@@H+]1C[C@H](CN)C[C@@H]1C 122320810 490027948 /nfs/dbraw/zinc/02/79/48/490027948.db2.gz NOSJUIOOIUBSTF-UWVGGRQHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@H+]1C[C@H](CN)C[C@H]1C 122320580 490028014 /nfs/dbraw/zinc/02/80/14/490028014.db2.gz NOSJUIOOIUBSTF-ZJUUUORDSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@@H+]1C[C@H](CN)C[C@H]1C 122320580 490028017 /nfs/dbraw/zinc/02/80/17/490028017.db2.gz NOSJUIOOIUBSTF-ZJUUUORDSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@H+]1C[C@@H](CN)C[C@@H]1C 122320364 490028029 /nfs/dbraw/zinc/02/80/29/490028029.db2.gz NOSJUIOOIUBSTF-VHSXEESVSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@@H+]1C[C@@H](CN)C[C@@H]1C 122320364 490028033 /nfs/dbraw/zinc/02/80/33/490028033.db2.gz NOSJUIOOIUBSTF-VHSXEESVSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@H+]1C[C@@H](CN)C[C@H]1C 122320111 490028065 /nfs/dbraw/zinc/02/80/65/490028065.db2.gz NOSJUIOOIUBSTF-NXEZZACHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@@H+]1C[C@@H](CN)C[C@H]1C 122320111 490028066 /nfs/dbraw/zinc/02/80/66/490028066.db2.gz NOSJUIOOIUBSTF-NXEZZACHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=C(CC)CN1C[C@H]2C[NH2+]C[C@@H]2C1 85283497 491027478 /nfs/dbraw/zinc/02/74/78/491027478.db2.gz JTTLPBNOSHWDKC-GHMZBOCLSA-N 1 3 180.295 1.104 20 30 ADEDHO C=C(CC)CN1C[C@@H]2C[NH2+]C[C@H]2C1 85283500 491027518 /nfs/dbraw/zinc/02/75/18/491027518.db2.gz JTTLPBNOSHWDKC-QWRGUYRKSA-N 1 3 180.295 1.104 20 30 ADEDHO C=C(CC)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 85283496 491027622 /nfs/dbraw/zinc/02/76/22/491027622.db2.gz JTTLPBNOSHWDKC-PHIMTYICSA-N 1 3 180.295 1.104 20 30 ADEDHO C=C[C@H](C)NC1C[C@@H]2CC[C@H](C1)[N@@H+]2C 229319788 697700426 /nfs/dbraw/zinc/70/04/26/697700426.db2.gz NENCSTSJJSNVAT-YEJSDXFRSA-N 1 3 194.322 1.776 20 30 ADEDHO C=C[C@H](C)NC1C[C@@H]2CC[C@H](C1)[N@H+]2C 229319788 697700433 /nfs/dbraw/zinc/70/04/33/697700433.db2.gz NENCSTSJJSNVAT-YEJSDXFRSA-N 1 3 194.322 1.776 20 30 ADEDHO C=C(C)CCN[C@H]1CCC[NH2+][C@@H]1C 396690401 698037248 /nfs/dbraw/zinc/03/72/48/698037248.db2.gz BXUDVMZKHMPAHN-MNOVXSKESA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCCN[C@H]1CCC[NH2+][C@@H]1C 396734168 698037344 /nfs/dbraw/zinc/03/73/44/698037344.db2.gz ZKTYRBRLXZAVEP-ZJUUUORDSA-N 1 3 168.284 1.293 20 30 ADEDHO C=C(C)CCN[C@@H]1CCC[NH2+][C@H]1C 396690404 698037404 /nfs/dbraw/zinc/03/74/04/698037404.db2.gz BXUDVMZKHMPAHN-WDEREUQCSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCCN[C@@H]1CCC[NH2+][C@H]1C 396734167 698037461 /nfs/dbraw/zinc/03/74/61/698037461.db2.gz ZKTYRBRLXZAVEP-VHSXEESVSA-N 1 3 168.284 1.293 20 30 ADEDHO C=C(C)CCN[C@@H]1CCC[NH2+][C@@H]1C 396690400 698037626 /nfs/dbraw/zinc/03/76/26/698037626.db2.gz BXUDVMZKHMPAHN-GHMZBOCLSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCCN[C@@H]1CCC[NH2+][C@@H]1C 396734165 698037640 /nfs/dbraw/zinc/03/76/40/698037640.db2.gz ZKTYRBRLXZAVEP-NXEZZACHSA-N 1 3 168.284 1.293 20 30 ADEDHO C=CCCN[C@H]1CCC[NH2+][C@H]1C 396734166 698037939 /nfs/dbraw/zinc/03/79/39/698037939.db2.gz ZKTYRBRLXZAVEP-UWVGGRQHSA-N 1 3 168.284 1.293 20 30 ADEDHO C=C(C)CCN[C@H]1CCC[NH2+][C@H]1C 396690402 698037966 /nfs/dbraw/zinc/03/79/66/698037966.db2.gz BXUDVMZKHMPAHN-QWRGUYRKSA-N 1 3 182.311 1.683 20 30 ADEDHO C#CCC[N@H+](C)CCCN1CCCC1 799174960 698099567 /nfs/dbraw/zinc/09/95/67/698099567.db2.gz PKPKYOYVUNWZCM-UHFFFAOYSA-N 1 3 194.322 1.427 20 30 ADEDHO C#CCC[N@@H+](C)CCCN1CCCC1 799174960 698099571 /nfs/dbraw/zinc/09/95/71/698099571.db2.gz PKPKYOYVUNWZCM-UHFFFAOYSA-N 1 3 194.322 1.427 20 30 ADEDHO C=CC[NH2+][C@@H]1CCNCC1(C)C 300742409 133426170 /nfs/dbraw/zinc/42/61/70/133426170.db2.gz BFTMHJXRFOXZEX-SECBINFHSA-N 1 3 168.284 1.150 20 30 ADEDHO C=C(C)CN[C@H]1CC[N@@H+]2CCC[C@@H]2C1 157899897 166123151 /nfs/dbraw/zinc/12/31/51/166123151.db2.gz YYSJZSJTHLQPNU-NWDGAFQWSA-N 1 3 194.322 1.779 20 30 ADEDHO C=C(C)CN[C@H]1CC[N@H+]2CCC[C@@H]2C1 157899897 166123154 /nfs/dbraw/zinc/12/31/54/166123154.db2.gz YYSJZSJTHLQPNU-NWDGAFQWSA-N 1 3 194.322 1.779 20 30 ADEDHO C=C(C)CN[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 157899763 166123199 /nfs/dbraw/zinc/12/31/99/166123199.db2.gz YYSJZSJTHLQPNU-VXGBXAGGSA-N 1 3 194.322 1.779 20 30 ADEDHO C=C(C)CN[C@@H]1CC[N@H+]2CCC[C@@H]2C1 157899763 166123205 /nfs/dbraw/zinc/12/32/05/166123205.db2.gz YYSJZSJTHLQPNU-VXGBXAGGSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCCN1CC[C@@H]([NH3+])[C@@H](C)C1 227070513 166167962 /nfs/dbraw/zinc/16/79/62/166167962.db2.gz UBVZHTMKIGOXCJ-VHSXEESVSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@@H+]1CC[C@@H](N)[C@@H](C)C1 227070513 166167965 /nfs/dbraw/zinc/16/79/65/166167965.db2.gz UBVZHTMKIGOXCJ-VHSXEESVSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@H+]1CC[C@@H](N)[C@@H](C)C1 227070513 166167968 /nfs/dbraw/zinc/16/79/68/166167968.db2.gz UBVZHTMKIGOXCJ-VHSXEESVSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CC[N@H+]1CC[C@]2(CCCN(C)C2)C1 334461275 166180301 /nfs/dbraw/zinc/18/03/01/166180301.db2.gz VSKVIHCZHGLNAG-LBPRGKRZSA-N 1 3 194.322 1.590 20 30 ADEDHO C=CC[N@@H+]1CC[C@]2(CCCN(C)C2)C1 334461275 166180304 /nfs/dbraw/zinc/18/03/04/166180304.db2.gz VSKVIHCZHGLNAG-LBPRGKRZSA-N 1 3 194.322 1.590 20 30 ADEDHO C=CC[N@H+]1CC[C@@]2(CCCN(C)C2)C1 334461274 166180448 /nfs/dbraw/zinc/18/04/48/166180448.db2.gz VSKVIHCZHGLNAG-GFCCVEGCSA-N 1 3 194.322 1.590 20 30 ADEDHO C=CC[N@@H+]1CC[C@@]2(CCCN(C)C2)C1 334461274 166180450 /nfs/dbraw/zinc/18/04/50/166180450.db2.gz VSKVIHCZHGLNAG-GFCCVEGCSA-N 1 3 194.322 1.590 20 30 ADEDHO CC[NH+]1CCC(CNCCC#N)CC1 44518692 167199301 /nfs/dbraw/zinc/19/93/01/167199301.db2.gz CLZFHUVTGQQXBB-UHFFFAOYSA-N 1 3 195.310 1.222 20 30 ADEDHO C[C@@H](C#N)CNCC1CC[NH+](C)CC1 44518177 168320044 /nfs/dbraw/zinc/32/00/44/168320044.db2.gz KIEIXOBUTGKBAP-JTQLQIEISA-N 1 3 195.310 1.077 20 30 ADEDHO C[C@@H](NCCC#N)C1CC[NH+](C)CC1 37221660 168381835 /nfs/dbraw/zinc/38/18/35/168381835.db2.gz RBEHONCMVKHNFC-SNVBAGLBSA-N 1 3 195.310 1.220 20 30 ADEDHO C=CCN1C[C@H]2[C@H]([NH3+])CCC[C@H]2C1 228473311 344562497 /nfs/dbraw/zinc/56/24/97/344562497.db2.gz GHNUJZUPTFSPGU-HBNTYKKESA-N 1 3 180.295 1.232 20 30 ADEDHO C=C(C)CN(C)C1CC[NH+](CC)CC1 607150636 346988613 /nfs/dbraw/zinc/98/86/13/346988613.db2.gz KXPVLCYILCRJMG-UHFFFAOYSA-N 1 3 196.338 1.979 20 30 ADEDHO C=CCCC[NH2+][C@H](C)C[C@H](C)N 643486390 352962763 /nfs/dbraw/zinc/96/27/63/352962763.db2.gz LFVDIAOSEJJKLU-VHSXEESVSA-N 1 3 170.300 1.668 20 30 ADEDHO C=CCCC[NH2+][C@@H]1CCNCC[C@@H]1C 643486416 352962765 /nfs/dbraw/zinc/96/27/65/352962765.db2.gz PRFFYLLHTCTTEI-NWDGAFQWSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CC[C@@H](C)[C@@H](C)[NH2+]C1CCNCC1 643496180 352970038 /nfs/dbraw/zinc/97/00/38/352970038.db2.gz LDFJXTCYGFCJJK-GHMZBOCLSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@@H](C)[C@H](C)[NH2+]C1CCNCC1 643496181 352970098 /nfs/dbraw/zinc/97/00/98/352970098.db2.gz LDFJXTCYGFCJJK-MNOVXSKESA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@H](C)[C@H](C)[NH2+]C[C@@H](C)CN 643514616 352985164 /nfs/dbraw/zinc/98/51/64/352985164.db2.gz DAYCCNOCGFSIDC-DCAQKATOSA-N 1 3 184.327 1.772 20 30 ADEDHO C=CCCC[C@H](C)[NH2+][C@@H](C)C1CNC1 643478422 352961736 /nfs/dbraw/zinc/96/17/36/352961736.db2.gz UUPQQKJPVKPQNK-QWRGUYRKSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CCCC[NH2+][C@@H](C)C1CNC1 643486397 352962676 /nfs/dbraw/zinc/96/26/76/352962676.db2.gz MPHCZPMQYOASRJ-VIFPVBQESA-N 1 3 168.284 1.150 20 30 ADEDHO C=CCCC[N@@H+]1CCC[C@@H](CNC)C1 70593224 409430659 /nfs/dbraw/zinc/43/06/59/409430659.db2.gz RRFQUBMWUJNQCA-LBPRGKRZSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@@H](CNC)C1 70593303 409430732 /nfs/dbraw/zinc/43/07/32/409430732.db2.gz NRNQFIBJNQUVCR-NSHDSACASA-N 1 3 182.311 1.494 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@@H](CN)C1 70593254 409430779 /nfs/dbraw/zinc/43/07/79/409430779.db2.gz XBQBHOAIMVTFHY-JTQLQIEISA-N 1 3 168.284 1.233 20 30 ADEDHO C=CCCN1CCC[C@@H](C[NH2+]C)C1 70593226 409431103 /nfs/dbraw/zinc/43/11/03/409431103.db2.gz KZPKDWLYAUDBAW-NSHDSACASA-N 1 3 182.311 1.494 20 30 ADEDHO C=CCC[N@H+]1CCC[C@H]([C@H](C)N)C1 70593375 409431431 /nfs/dbraw/zinc/43/14/31/409431431.db2.gz BVSMVRQKXSHSDH-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCCN1CC[C@@H]([NH3+])C[C@@H]1C 133620480 409498525 /nfs/dbraw/zinc/49/85/25/409498525.db2.gz TZXVLGOYZRJRMM-WDEREUQCSA-N 1 3 182.311 1.764 20 30 ADEDHO C[C@H](NCCC#N)C1CC[NH+](C)CC1 37221659 343162902 /nfs/dbraw/zinc/16/29/02/343162902.db2.gz RBEHONCMVKHNFC-JTQLQIEISA-N 1 3 195.310 1.220 20 30 ADEDHO C=CCCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 79618511 343589849 /nfs/dbraw/zinc/58/98/49/343589849.db2.gz JCLSYXBOFPHXRP-PHIMTYICSA-N 1 3 180.295 1.104 20 30 ADEDHO C=CCCCN1C[C@H]2C[NH2+]C[C@@H]2C1 79618516 343590027 /nfs/dbraw/zinc/59/00/27/343590027.db2.gz JCLSYXBOFPHXRP-GHMZBOCLSA-N 1 3 180.295 1.104 20 30 ADEDHO C=CCCCN1C[C@@H]2C[NH2+]C[C@H]2C1 79618521 343590041 /nfs/dbraw/zinc/59/00/41/343590041.db2.gz JCLSYXBOFPHXRP-QWRGUYRKSA-N 1 3 180.295 1.104 20 30 ADEDHO C[NH+]1CCC(CCNCCC#N)CC1 125161167 343789568 /nfs/dbraw/zinc/78/95/68/343789568.db2.gz GWKOKKZKCMTHKT-UHFFFAOYSA-N 1 3 195.310 1.222 20 30 ADEDHO C[C@@H]1C[C@@H](NCCCC#N)CC[N@@H+]1C 158109613 344118596 /nfs/dbraw/zinc/11/85/96/344118596.db2.gz PJUNFGSNRYQYMP-MNOVXSKESA-N 1 3 195.310 1.362 20 30 ADEDHO C[C@@H]1C[C@@H](NCCCC#N)CC[N@H+]1C 158109613 344118597 /nfs/dbraw/zinc/11/85/97/344118597.db2.gz PJUNFGSNRYQYMP-MNOVXSKESA-N 1 3 195.310 1.362 20 30 ADEDHO C[C@H]1C[C@H](NCCCC#N)CC[N@@H+]1C 158109465 344118703 /nfs/dbraw/zinc/11/87/03/344118703.db2.gz PJUNFGSNRYQYMP-WDEREUQCSA-N 1 3 195.310 1.362 20 30 ADEDHO C[C@H]1C[C@H](NCCCC#N)CC[N@H+]1C 158109465 344118705 /nfs/dbraw/zinc/11/87/05/344118705.db2.gz PJUNFGSNRYQYMP-WDEREUQCSA-N 1 3 195.310 1.362 20 30 ADEDHO C[C@H]1C[C@@H](NCCCC#N)CC[N@@H+]1C 158109755 344118819 /nfs/dbraw/zinc/11/88/19/344118819.db2.gz PJUNFGSNRYQYMP-QWRGUYRKSA-N 1 3 195.310 1.362 20 30 ADEDHO C[C@H]1C[C@@H](NCCCC#N)CC[N@H+]1C 158109755 344118821 /nfs/dbraw/zinc/11/88/21/344118821.db2.gz PJUNFGSNRYQYMP-QWRGUYRKSA-N 1 3 195.310 1.362 20 30 ADEDHO C[C@@H]1C[C@H](NCCCC#N)CC[N@@H+]1C 158109329 344118856 /nfs/dbraw/zinc/11/88/56/344118856.db2.gz PJUNFGSNRYQYMP-GHMZBOCLSA-N 1 3 195.310 1.362 20 30 ADEDHO C[C@@H]1C[C@H](NCCCC#N)CC[N@H+]1C 158109329 344118858 /nfs/dbraw/zinc/11/88/58/344118858.db2.gz PJUNFGSNRYQYMP-GHMZBOCLSA-N 1 3 195.310 1.362 20 30 ADEDHO C=CC[N@H+]1CC[C@@H](CN(C)C)C1 169281495 344350475 /nfs/dbraw/zinc/35/04/75/344350475.db2.gz LSISPLPJSCCYTG-JTQLQIEISA-N 1 3 168.284 1.056 20 30 ADEDHO C=CC[N@@H+]1CC[C@@H](CN(C)C)C1 169281495 344350478 /nfs/dbraw/zinc/35/04/78/344350478.db2.gz LSISPLPJSCCYTG-JTQLQIEISA-N 1 3 168.284 1.056 20 30 ADEDHO C=CC[N@H+]1CC[C@H](CN(C)C)C1 169281561 344350607 /nfs/dbraw/zinc/35/06/07/344350607.db2.gz LSISPLPJSCCYTG-SNVBAGLBSA-N 1 3 168.284 1.056 20 30 ADEDHO C=CC[N@@H+]1CC[C@H](CN(C)C)C1 169281561 344350610 /nfs/dbraw/zinc/35/06/10/344350610.db2.gz LSISPLPJSCCYTG-SNVBAGLBSA-N 1 3 168.284 1.056 20 30 ADEDHO C=CCN1CC[C@@H]([NH3+])[C@@H](CC)C1 226028350 344490853 /nfs/dbraw/zinc/49/08/53/344490853.db2.gz VKINUIPYATVLOO-VHSXEESVSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCN1CC[C@@H]([NH3+])[C@H](CC)C1 251883417 344878646 /nfs/dbraw/zinc/87/86/46/344878646.db2.gz VKINUIPYATVLOO-NXEZZACHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCN1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 252847980 344916044 /nfs/dbraw/zinc/91/60/44/344916044.db2.gz GHNUJZUPTFSPGU-DCAQKATOSA-N 1 3 180.295 1.232 20 30 ADEDHO C=CCN1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 252847981 344916245 /nfs/dbraw/zinc/91/62/45/344916245.db2.gz GHNUJZUPTFSPGU-GARJFASQSA-N 1 3 180.295 1.232 20 30 ADEDHO C[N@@H+]1CCC[C@H](CCNCCC#N)C1 258994717 344946747 /nfs/dbraw/zinc/94/67/47/344946747.db2.gz YCFUJIXLLKFZBI-LLVKDONJSA-N 1 3 195.310 1.222 20 30 ADEDHO C[N@H+]1CCC[C@H](CCNCCC#N)C1 258994717 344946748 /nfs/dbraw/zinc/94/67/48/344946748.db2.gz YCFUJIXLLKFZBI-LLVKDONJSA-N 1 3 195.310 1.222 20 30 ADEDHO C[N@@H+]1CCC[C@@H](CCNCCC#N)C1 258994718 344947106 /nfs/dbraw/zinc/94/71/06/344947106.db2.gz YCFUJIXLLKFZBI-NSHDSACASA-N 1 3 195.310 1.222 20 30 ADEDHO C[N@H+]1CCC[C@@H](CCNCCC#N)C1 258994718 344947109 /nfs/dbraw/zinc/94/71/09/344947109.db2.gz YCFUJIXLLKFZBI-NSHDSACASA-N 1 3 195.310 1.222 20 30 ADEDHO C=CCN1C[C@H](C[NH3+])[C@@H](C)C[C@H]1C 306582436 345459274 /nfs/dbraw/zinc/45/92/74/345459274.db2.gz QKUHFLKBGNGXRK-AXFHLTTASA-N 1 3 182.311 1.478 20 30 ADEDHO C=CCN1C[C@H](C[NH3+])[C@H](C)C[C@@H]1C 306582860 345459829 /nfs/dbraw/zinc/45/98/29/345459829.db2.gz QKUHFLKBGNGXRK-VWYCJHECSA-N 1 3 182.311 1.478 20 30 ADEDHO C=CCN1C[C@H](C[NH3+])[C@@H](C)C[C@@H]1C 306582856 345459869 /nfs/dbraw/zinc/45/98/69/345459869.db2.gz QKUHFLKBGNGXRK-DCAQKATOSA-N 1 3 182.311 1.478 20 30 ADEDHO C=CCN1C[C@H](C[NH3+])[C@H](C)C[C@H]1C 306582858 345460055 /nfs/dbraw/zinc/46/00/55/345460055.db2.gz QKUHFLKBGNGXRK-MXWKQRLJSA-N 1 3 182.311 1.478 20 30 ADEDHO C=CCN1CCC(C[NH+](C)C)CC1 308416332 346300206 /nfs/dbraw/zinc/30/02/06/346300206.db2.gz NGPNOKWQVIFDCU-UHFFFAOYSA-N 1 3 182.311 1.446 20 30 ADEDHO C[NH+](C)CCCN[C@H]1CC[C@@H](C#N)C1 308574748 346312847 /nfs/dbraw/zinc/31/28/47/346312847.db2.gz DCERWWMJUQFWBQ-MNOVXSKESA-N 1 3 195.310 1.220 20 30 ADEDHO C[NH+](C)CCCN[C@@H]1CC[C@H](C#N)C1 308574752 346313046 /nfs/dbraw/zinc/31/30/46/346313046.db2.gz DCERWWMJUQFWBQ-WDEREUQCSA-N 1 3 195.310 1.220 20 30 ADEDHO C[NH+](C)CCCN[C@H]1CC[C@H](C#N)C1 308574750 346313060 /nfs/dbraw/zinc/31/30/60/346313060.db2.gz DCERWWMJUQFWBQ-QWRGUYRKSA-N 1 3 195.310 1.220 20 30 ADEDHO C[NH+](C)CCCN[C@@H]1CC[C@@H](C#N)C1 308574746 346313139 /nfs/dbraw/zinc/31/31/39/346313139.db2.gz DCERWWMJUQFWBQ-GHMZBOCLSA-N 1 3 195.310 1.220 20 30 ADEDHO CC[NH+]1CCC(NCCCC#N)CC1 389285972 346571587 /nfs/dbraw/zinc/57/15/87/346571587.db2.gz VNRLQMHCKJLPGZ-UHFFFAOYSA-N 1 3 195.310 1.364 20 30 ADEDHO C[NH2+]CCCN[C@@H]1CCC[C@@H](C#N)C1 591576924 346817005 /nfs/dbraw/zinc/81/70/05/346817005.db2.gz SBNRUXKTHRXIRR-GHMZBOCLSA-N 1 3 195.310 1.268 20 30 ADEDHO C[NH2+]CCCN[C@@H]1CCC[C@H](C#N)C1 591576927 346817171 /nfs/dbraw/zinc/81/71/71/346817171.db2.gz SBNRUXKTHRXIRR-WDEREUQCSA-N 1 3 195.310 1.268 20 30 ADEDHO C[NH2+]CCCN[C@H]1CCC[C@@H](C#N)C1 591576925 346817557 /nfs/dbraw/zinc/81/75/57/346817557.db2.gz SBNRUXKTHRXIRR-MNOVXSKESA-N 1 3 195.310 1.268 20 30 ADEDHO C[NH2+]CCCN[C@H]1CCC[C@H](C#N)C1 591576926 346817710 /nfs/dbraw/zinc/81/77/10/346817710.db2.gz SBNRUXKTHRXIRR-QWRGUYRKSA-N 1 3 195.310 1.268 20 30 ADEDHO C[C@H]([NH3+])C[C@H](C)N[C@@H]1CC[C@H](C#N)C1 591687912 346818828 /nfs/dbraw/zinc/81/88/28/346818828.db2.gz DFZQALGKGTWHLU-XWLWVQCSSA-N 1 3 195.310 1.394 20 30 ADEDHO C[C@@H]([NH3+])C[C@@H](C)N[C@@H]1CC[C@H](C#N)C1 591687910 346818849 /nfs/dbraw/zinc/81/88/49/346818849.db2.gz DFZQALGKGTWHLU-CHWFTXMASA-N 1 3 195.310 1.394 20 30 ADEDHO C[C@@H](C[C@@H](C)[NH3+])N[C@@H]1CC[C@H](C#N)C1 591687911 346819107 /nfs/dbraw/zinc/81/91/07/346819107.db2.gz DFZQALGKGTWHLU-VPOLOUISSA-N 1 3 195.310 1.394 20 30 ADEDHO C[C@H]([NH3+])C[C@@H](C)N[C@@H]1CC[C@H](C#N)C1 591687913 346819166 /nfs/dbraw/zinc/81/91/66/346819166.db2.gz DFZQALGKGTWHLU-ZRUFSTJUSA-N 1 3 195.310 1.394 20 30 ADEDHO C[N@H+](CCCCNCCC#N)C1CC1 591771265 346822616 /nfs/dbraw/zinc/82/26/16/346822616.db2.gz YYLLGTHZUNERCO-UHFFFAOYSA-N 1 3 195.310 1.364 20 30 ADEDHO C[N@@H+](CCCCNCCC#N)C1CC1 591771265 346822619 /nfs/dbraw/zinc/82/26/19/346822619.db2.gz YYLLGTHZUNERCO-UHFFFAOYSA-N 1 3 195.310 1.364 20 30 ADEDHO C[NH+](C)C1CCC(NCCC#N)CC1 591771859 346822759 /nfs/dbraw/zinc/82/27/59/346822759.db2.gz ZFTVBARMOLOOAG-UHFFFAOYSA-N 1 3 195.310 1.362 20 30 ADEDHO C[C@H]([NH3+])CCN[C@H]1CCC[C@@H](C#N)C1 598736098 346900400 /nfs/dbraw/zinc/90/04/00/346900400.db2.gz ZQMWDRYTTKNABZ-AXFHLTTASA-N 1 3 195.310 1.396 20 30 ADEDHO C[C@H]([NH3+])CCN[C@@H]1CCC[C@H](C#N)C1 598736100 346900492 /nfs/dbraw/zinc/90/04/92/346900492.db2.gz ZQMWDRYTTKNABZ-GARJFASQSA-N 1 3 195.310 1.396 20 30 ADEDHO C[C@H]([NH3+])CCN[C@H]1CCC[C@H](C#N)C1 598736099 346900548 /nfs/dbraw/zinc/90/05/48/346900548.db2.gz ZQMWDRYTTKNABZ-DCAQKATOSA-N 1 3 195.310 1.396 20 30 ADEDHO C[C@H]([NH3+])CCN[C@@H]1CCC[C@@H](C#N)C1 598736101 346900659 /nfs/dbraw/zinc/90/06/59/346900659.db2.gz ZQMWDRYTTKNABZ-HBNTYKKESA-N 1 3 195.310 1.396 20 30 ADEDHO C=C(C)CN(C)C[C@@H]1CCC[N@H+](C)C1 605421277 346969831 /nfs/dbraw/zinc/96/98/31/346969831.db2.gz IWPQKHNLBWZVHV-GFCCVEGCSA-N 1 3 196.338 1.836 20 30 ADEDHO C=C(C)CN(C)C[C@@H]1CCC[N@@H+](C)C1 605421277 346969832 /nfs/dbraw/zinc/96/98/32/346969832.db2.gz IWPQKHNLBWZVHV-GFCCVEGCSA-N 1 3 196.338 1.836 20 30 ADEDHO C=C(C)CN(C)C[C@H]1CCC[N@H+](C)C1 605421278 346969894 /nfs/dbraw/zinc/96/98/94/346969894.db2.gz IWPQKHNLBWZVHV-LBPRGKRZSA-N 1 3 196.338 1.836 20 30 ADEDHO C=C(C)CN(C)C[C@H]1CCC[N@@H+](C)C1 605421278 346969895 /nfs/dbraw/zinc/96/98/95/346969895.db2.gz IWPQKHNLBWZVHV-LBPRGKRZSA-N 1 3 196.338 1.836 20 30 ADEDHO CC#CCN1CCC(C[NH+](C)C)CC1 607729143 346993562 /nfs/dbraw/zinc/99/35/62/346993562.db2.gz PXKOKDJKZALPNG-UHFFFAOYSA-N 1 3 194.322 1.283 20 30 ADEDHO CC#CC[N@H+](C)C[C@H]1CCCN(C)C1 607734661 346994462 /nfs/dbraw/zinc/99/44/62/346994462.db2.gz KMPNPIOVZDPTNX-GFCCVEGCSA-N 1 3 194.322 1.283 20 30 ADEDHO CC#CC[N@@H+](C)C[C@H]1CCCN(C)C1 607734661 346994463 /nfs/dbraw/zinc/99/44/63/346994463.db2.gz KMPNPIOVZDPTNX-GFCCVEGCSA-N 1 3 194.322 1.283 20 30 ADEDHO CC#CC[N@H+](C)C[C@@H]1CCCN(C)C1 607734662 346994537 /nfs/dbraw/zinc/99/45/37/346994537.db2.gz KMPNPIOVZDPTNX-LBPRGKRZSA-N 1 3 194.322 1.283 20 30 ADEDHO CC#CC[N@@H+](C)C[C@@H]1CCCN(C)C1 607734662 346994540 /nfs/dbraw/zinc/99/45/40/346994540.db2.gz KMPNPIOVZDPTNX-LBPRGKRZSA-N 1 3 194.322 1.283 20 30 ADEDHO C=CCC[N@H+]1CC[C@@H](CN(C)CC)C1 608577945 347011728 /nfs/dbraw/zinc/01/17/28/347011728.db2.gz VSPPRNBDHWTLRM-LBPRGKRZSA-N 1 3 196.338 1.836 20 30 ADEDHO C=CCC[N@@H+]1CC[C@@H](CN(C)CC)C1 608577945 347011729 /nfs/dbraw/zinc/01/17/29/347011729.db2.gz VSPPRNBDHWTLRM-LBPRGKRZSA-N 1 3 196.338 1.836 20 30 ADEDHO C=CCC[N@@H+]1CC[C@H](CN(C)CC)C1 608577944 347011104 /nfs/dbraw/zinc/01/11/04/347011104.db2.gz VSPPRNBDHWTLRM-GFCCVEGCSA-N 1 3 196.338 1.836 20 30 ADEDHO C=CCC[N@H+]1CC[C@H](CN(C)CC)C1 608577944 347011101 /nfs/dbraw/zinc/01/11/01/347011101.db2.gz VSPPRNBDHWTLRM-GFCCVEGCSA-N 1 3 196.338 1.836 20 30 ADEDHO C=CCCN1CC[C@H](C[N@@H+](C)CC)C1 608577944 347011108 /nfs/dbraw/zinc/01/11/08/347011108.db2.gz VSPPRNBDHWTLRM-GFCCVEGCSA-N 1 3 196.338 1.836 20 30 ADEDHO C=CCCN1CC[C@H](C[N@H+](C)CC)C1 608577944 347011110 /nfs/dbraw/zinc/01/11/10/347011110.db2.gz VSPPRNBDHWTLRM-GFCCVEGCSA-N 1 3 196.338 1.836 20 30 ADEDHO C=CCCN1CC[C@@H](C[N@@H+](C)CC)C1 608577945 347011731 /nfs/dbraw/zinc/01/17/31/347011731.db2.gz VSPPRNBDHWTLRM-LBPRGKRZSA-N 1 3 196.338 1.836 20 30 ADEDHO C=CCCN1CC[C@@H](C[N@H+](C)CC)C1 608577945 347011733 /nfs/dbraw/zinc/01/17/33/347011733.db2.gz VSPPRNBDHWTLRM-LBPRGKRZSA-N 1 3 196.338 1.836 20 30 ADEDHO C=CCCN1C[C@@H]2CCC[C@]2([NH3+])C1 621779637 347232947 /nfs/dbraw/zinc/23/29/47/347232947.db2.gz HLPOYTFRMNQOGS-QWRGUYRKSA-N 1 3 180.295 1.376 20 30 ADEDHO C=CCCCN1C[C@@H]2CCC[C@]2([NH3+])C1 621780810 347232985 /nfs/dbraw/zinc/23/29/85/347232985.db2.gz VVYCOEWESIMQJX-RYUDHWBXSA-N 1 3 194.322 1.766 20 30 ADEDHO C=CCCCN1C[C@H]2CCC[C@@]2([NH3+])C1 621780811 347233462 /nfs/dbraw/zinc/23/34/62/347233462.db2.gz VVYCOEWESIMQJX-VXGBXAGGSA-N 1 3 194.322 1.766 20 30 ADEDHO C=CCCN1C[C@H]2CCC[C@@]2([NH3+])C1 621779635 347233556 /nfs/dbraw/zinc/23/35/56/347233556.db2.gz HLPOYTFRMNQOGS-GHMZBOCLSA-N 1 3 180.295 1.376 20 30 ADEDHO C=CCCN1C[C@@H]2CCC[C@@]2([NH3+])C1 621779638 347233601 /nfs/dbraw/zinc/23/36/01/347233601.db2.gz HLPOYTFRMNQOGS-WDEREUQCSA-N 1 3 180.295 1.376 20 30 ADEDHO C=CCCCN1C[C@H]2CCC[C@]2([NH3+])C1 621780808 347233763 /nfs/dbraw/zinc/23/37/63/347233763.db2.gz VVYCOEWESIMQJX-NEPJUHHUSA-N 1 3 194.322 1.766 20 30 ADEDHO C=CCCN1C[C@H]2CCC[C@]2([NH3+])C1 621779636 347233820 /nfs/dbraw/zinc/23/38/20/347233820.db2.gz HLPOYTFRMNQOGS-MNOVXSKESA-N 1 3 180.295 1.376 20 30 ADEDHO C=CCCCN1C[C@@H]2CCC[C@@]2([NH3+])C1 621780809 347233869 /nfs/dbraw/zinc/23/38/69/347233869.db2.gz VVYCOEWESIMQJX-NWDGAFQWSA-N 1 3 194.322 1.766 20 30 ADEDHO C=CC[C@H](C)[C@H](C)[NH2+]CC[C@H](C)N 622045568 347238484 /nfs/dbraw/zinc/23/84/84/347238484.db2.gz AYRGMGPJKBNGSU-DCAQKATOSA-N 1 3 184.327 1.914 20 30 ADEDHO C=CCC[C@H](C)[NH2+]CC[C@H](C)N 622045271 347238584 /nfs/dbraw/zinc/23/85/84/347238584.db2.gz KRDDVGZSWGAXIC-UWVGGRQHSA-N 1 3 170.300 1.668 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]CC[C@H](C)N 622045272 347238605 /nfs/dbraw/zinc/23/86/05/347238605.db2.gz KRDDVGZSWGAXIC-VHSXEESVSA-N 1 3 170.300 1.668 20 30 ADEDHO C=CC[C@@H](C)[C@@H](C)[NH2+]CC[C@H](C)N 622045570 347238678 /nfs/dbraw/zinc/23/86/78/347238678.db2.gz AYRGMGPJKBNGSU-OUAUKWLOSA-N 1 3 184.327 1.914 20 30 ADEDHO C=CC[C@@H](C)[C@H](C)[NH2+]CC[C@H](C)N 622045571 347238798 /nfs/dbraw/zinc/23/87/98/347238798.db2.gz AYRGMGPJKBNGSU-VWYCJHECSA-N 1 3 184.327 1.914 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)[NH2+]CC[C@H](C)N 622045569 347238836 /nfs/dbraw/zinc/23/88/36/347238836.db2.gz AYRGMGPJKBNGSU-GARJFASQSA-N 1 3 184.327 1.914 20 30 ADEDHO C=CCC[C@H](C)[NH2+][C@@H]1CCNC1 629408199 347343590 /nfs/dbraw/zinc/34/35/90/347343590.db2.gz JWBIFUZAQGNAFQ-VHSXEESVSA-N 1 3 168.284 1.293 20 30 ADEDHO C=CCC[C@@H](C)[NH2+][C@@H]1CCNC1 629408195 347342974 /nfs/dbraw/zinc/34/29/74/347342974.db2.gz JWBIFUZAQGNAFQ-NXEZZACHSA-N 1 3 168.284 1.293 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)[NH2+][C@@H]1CCNC1 629409663 347344034 /nfs/dbraw/zinc/34/40/34/347344034.db2.gz MZQYDZWPCNNVJW-HBNTYKKESA-N 1 3 182.311 1.539 20 30 ADEDHO C=CC[C@@H](C)[C@H](C)[NH2+][C@@H]1CCNC1 629409664 347344089 /nfs/dbraw/zinc/34/40/89/347344089.db2.gz MZQYDZWPCNNVJW-OUAUKWLOSA-N 1 3 182.311 1.539 20 30 ADEDHO C=CCC[C@H](CC)[NH2+][C@@H]1CCNC1 629409905 347344120 /nfs/dbraw/zinc/34/41/20/347344120.db2.gz XLHUTVYQPKBZMN-WDEREUQCSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CC[C@H](C)[C@H](C)[NH2+][C@@H]1CCNC1 629409661 347344334 /nfs/dbraw/zinc/34/43/34/347344334.db2.gz MZQYDZWPCNNVJW-GARJFASQSA-N 1 3 182.311 1.539 20 30 ADEDHO C=CCC[C@@H](CC)[NH2+][C@@H]1CCNC1 629409904 347344373 /nfs/dbraw/zinc/34/43/73/347344373.db2.gz XLHUTVYQPKBZMN-GHMZBOCLSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CC[C@@H](C)[C@@H](C)[NH2+][C@@H]1CCNC1 629409662 347344396 /nfs/dbraw/zinc/34/43/96/347344396.db2.gz MZQYDZWPCNNVJW-GMTAPVOTSA-N 1 3 182.311 1.539 20 30 ADEDHO C=CCC[C@@H]([NH2+][C@@H]1CCNC1)C1CC1 629553220 347349098 /nfs/dbraw/zinc/34/90/98/347349098.db2.gz BOVAKASAXKKVPM-VXGBXAGGSA-N 1 3 194.322 1.683 20 30 ADEDHO C=CCC[C@H]([NH2+][C@@H]1CCNC1)C1CC1 629553218 347349167 /nfs/dbraw/zinc/34/91/67/347349167.db2.gz BOVAKASAXKKVPM-NEPJUHHUSA-N 1 3 194.322 1.683 20 30 ADEDHO C=CCC[N@H+]1C[C@@H](C)[C@H](CN)C1 631842387 347390014 /nfs/dbraw/zinc/39/00/14/347390014.db2.gz ZSYJRORJGZEZKN-NXEZZACHSA-N 1 3 168.284 1.089 20 30 ADEDHO C=CCC[N@@H+]1C[C@@H](C)[C@H](CN)C1 631842387 347390016 /nfs/dbraw/zinc/39/00/16/347390016.db2.gz ZSYJRORJGZEZKN-NXEZZACHSA-N 1 3 168.284 1.089 20 30 ADEDHO C=CCCCN1C[C@@H]([NH3+])C[C@H]1C 631858843 347391784 /nfs/dbraw/zinc/39/17/84/347391784.db2.gz FBIRTMSVBQJMHX-ZJUUUORDSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CCCCN1C[C@@H]([NH3+])C[C@@H]1C 631858841 347391871 /nfs/dbraw/zinc/39/18/71/347391871.db2.gz FBIRTMSVBQJMHX-UWVGGRQHSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CCCCN1C[C@H]([NH3+])C[C@H]1C 631858840 347391896 /nfs/dbraw/zinc/39/18/96/347391896.db2.gz FBIRTMSVBQJMHX-NXEZZACHSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CCCCN1C[C@H]([NH3+])C[C@@H]1C 631858842 347392027 /nfs/dbraw/zinc/39/20/27/347392027.db2.gz FBIRTMSVBQJMHX-VHSXEESVSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CCCC[NH2+][C@]12CCC[C@@H]1CNC2 631868745 347393636 /nfs/dbraw/zinc/39/36/36/347393636.db2.gz OFEVGTUFIFYMQQ-NEPJUHHUSA-N 1 3 194.322 1.684 20 30 ADEDHO C=CCCN1CC[C@H]([NH3+])[C@@H](C)C1 86886503 351657434 /nfs/dbraw/zinc/65/74/34/351657434.db2.gz UBVZHTMKIGOXCJ-UWVGGRQHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@@H+]1CC[C@H](N)[C@@H](C)C1 86886503 351657439 /nfs/dbraw/zinc/65/74/39/351657439.db2.gz UBVZHTMKIGOXCJ-UWVGGRQHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@H+]1CC[C@H](N)[C@@H](C)C1 86886503 351657442 /nfs/dbraw/zinc/65/74/42/351657442.db2.gz UBVZHTMKIGOXCJ-UWVGGRQHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCCN1CC[C@H]([NH3+])[C@H](C)C1 86886500 351657845 /nfs/dbraw/zinc/65/78/45/351657845.db2.gz UBVZHTMKIGOXCJ-ZJUUUORDSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@@H+]1CC[C@H](N)[C@H](C)C1 86886500 351657849 /nfs/dbraw/zinc/65/78/49/351657849.db2.gz UBVZHTMKIGOXCJ-ZJUUUORDSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@H+]1CC[C@H](N)[C@H](C)C1 86886500 351657854 /nfs/dbraw/zinc/65/78/54/351657854.db2.gz UBVZHTMKIGOXCJ-ZJUUUORDSA-N 1 3 168.284 1.232 20 30 ADEDHO C=C[C@H](C)N[C@@H]1CCC[NH2+]CC1 229323074 351807349 /nfs/dbraw/zinc/80/73/49/351807349.db2.gz LUKULSOLKLOONJ-VHSXEESVSA-N 1 3 168.284 1.293 20 30 ADEDHO C=C[C@H](C)N[C@H]1CCC[NH2+]CC1 229323097 351807372 /nfs/dbraw/zinc/80/73/72/351807372.db2.gz LUKULSOLKLOONJ-UWVGGRQHSA-N 1 3 168.284 1.293 20 30 ADEDHO C=C[C@@H](C)N[C@@H]1CCC[NH2+]CC1 229323065 351807391 /nfs/dbraw/zinc/80/73/91/351807391.db2.gz LUKULSOLKLOONJ-NXEZZACHSA-N 1 3 168.284 1.293 20 30 ADEDHO C=C[C@@H](C)N[C@H]1CCC[NH2+]CC1 229323085 351807440 /nfs/dbraw/zinc/80/74/40/351807440.db2.gz LUKULSOLKLOONJ-ZJUUUORDSA-N 1 3 168.284 1.293 20 30 ADEDHO C=C(C)CN[C@H]1CC[N@@H+]2CCC[C@H]2C1 250536509 351832700 /nfs/dbraw/zinc/83/27/00/351832700.db2.gz YYSJZSJTHLQPNU-RYUDHWBXSA-N 1 3 194.322 1.779 20 30 ADEDHO C=C(C)CN[C@H]1CC[N@H+]2CCC[C@H]2C1 250536509 351832702 /nfs/dbraw/zinc/83/27/02/351832702.db2.gz YYSJZSJTHLQPNU-RYUDHWBXSA-N 1 3 194.322 1.779 20 30 ADEDHO C=C(C)CN[C@@H]1CC[N@@H+]2CCC[C@H]2C1 250536507 351832721 /nfs/dbraw/zinc/83/27/21/351832721.db2.gz YYSJZSJTHLQPNU-NEPJUHHUSA-N 1 3 194.322 1.779 20 30 ADEDHO C=C(C)CN[C@@H]1CC[N@H+]2CCC[C@H]2C1 250536507 351832723 /nfs/dbraw/zinc/83/27/23/351832723.db2.gz YYSJZSJTHLQPNU-NEPJUHHUSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCCN1CC[C@@H]([NH3+])[C@H](C)C1 251871627 351837535 /nfs/dbraw/zinc/83/75/35/351837535.db2.gz UBVZHTMKIGOXCJ-NXEZZACHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@@H+]1CC[C@@H](N)[C@H](C)C1 251871627 351837537 /nfs/dbraw/zinc/83/75/37/351837537.db2.gz UBVZHTMKIGOXCJ-NXEZZACHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCC[N@H+]1CC[C@@H](N)[C@H](C)C1 251871627 351837539 /nfs/dbraw/zinc/83/75/39/351837539.db2.gz UBVZHTMKIGOXCJ-NXEZZACHSA-N 1 3 168.284 1.232 20 30 ADEDHO C=CCN1CCC([C@H]2CC[NH2+]C2)CC1 259377353 351873398 /nfs/dbraw/zinc/87/33/98/351873398.db2.gz VTCYPYOEMXMKSF-LBPRGKRZSA-N 1 3 194.322 1.494 20 30 ADEDHO C=CCN1CCC([C@@H]2CC[NH2+]C2)CC1 259377350 351873432 /nfs/dbraw/zinc/87/34/32/351873432.db2.gz VTCYPYOEMXMKSF-GFCCVEGCSA-N 1 3 194.322 1.494 20 30 ADEDHO C=CC[NH2+][C@H]1CCNCC1(C)C 300742411 351896717 /nfs/dbraw/zinc/89/67/17/351896717.db2.gz BFTMHJXRFOXZEX-VIFPVBQESA-N 1 3 168.284 1.150 20 30 ADEDHO C=CCCN1CC[C@@]2(CC[NH2+]C2)C1 306514060 351940881 /nfs/dbraw/zinc/94/08/81/351940881.db2.gz TYRVDQOLKKOSDM-LLVKDONJSA-N 1 3 180.295 1.248 20 30 ADEDHO C=CCCN1CC[C@]2(CC[NH2+]C2)C1 306514061 351941077 /nfs/dbraw/zinc/94/10/77/351941077.db2.gz TYRVDQOLKKOSDM-NSHDSACASA-N 1 3 180.295 1.248 20 30 ADEDHO C=CCCC[NH2+][C@H]1CCNCC1(C)C 308521967 352052746 /nfs/dbraw/zinc/05/27/46/352052746.db2.gz IBIUKTHTBMCTAL-NSHDSACASA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCCCN1CCCO[C@H](C[NH3+])C1 313383950 352054945 /nfs/dbraw/zinc/05/49/45/352054945.db2.gz JUWPDSFMNBKKFG-LLVKDONJSA-N 1 3 198.310 1.002 20 30 ADEDHO C=CCCCN1CCCO[C@@H](C[NH3+])C1 313383952 352055153 /nfs/dbraw/zinc/05/51/53/352055153.db2.gz JUWPDSFMNBKKFG-NSHDSACASA-N 1 3 198.310 1.002 20 30 ADEDHO CC(C)(N)C[NH2+][C@@H]1CC[C@H](C#N)C1 334616607 352076284 /nfs/dbraw/zinc/07/62/84/352076284.db2.gz TUQLMUAPHQKYFG-DTWKUNHWSA-N 1 3 181.283 1.006 20 30 ADEDHO N#C[C@@H]1CC[C@H]([NH2+]C2CCNCC2)C1 334614807 352076625 /nfs/dbraw/zinc/07/66/25/352076625.db2.gz FVKKZJMISFIQLU-KOLCDFICSA-N 1 3 193.294 1.020 20 30 ADEDHO C=CC1([NH+]2CCCC2)CCNCC1 536952931 352191428 /nfs/dbraw/zinc/19/14/28/352191428.db2.gz FQVSRBDOAKVUIH-UHFFFAOYSA-N 1 3 180.295 1.390 20 30 ADEDHO C=CC1(N2CCCC2)CC[NH2+]CC1 536952931 352191430 /nfs/dbraw/zinc/19/14/30/352191430.db2.gz FQVSRBDOAKVUIH-UHFFFAOYSA-N 1 3 180.295 1.390 20 30 ADEDHO C=CC1(N(C)C(C)C)CC[NH2+]CC1 536953689 352192094 /nfs/dbraw/zinc/19/20/94/352192094.db2.gz IMKZAPGIZSTPIP-UHFFFAOYSA-N 1 3 182.311 1.635 20 30 ADEDHO C=CC1(N(CC)CC)CC[NH2+]CC1 536955314 352192724 /nfs/dbraw/zinc/19/27/24/352192724.db2.gz ROEKSKXHUQEDOZ-UHFFFAOYSA-N 1 3 182.311 1.636 20 30 ADEDHO C=CC1([NH+]2CCCCC2)CCNCC1 536955528 352193337 /nfs/dbraw/zinc/19/33/37/352193337.db2.gz USJBTZDCROAEFH-UHFFFAOYSA-N 1 3 194.322 1.781 20 30 ADEDHO C=CC1(N2CCCCC2)CC[NH2+]CC1 536955528 352193340 /nfs/dbraw/zinc/19/33/40/352193340.db2.gz USJBTZDCROAEFH-UHFFFAOYSA-N 1 3 194.322 1.781 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@H]1CCNCC[C@@H]1C 643470555 352958719 /nfs/dbraw/zinc/95/87/19/352958719.db2.gz MCRSOPMHLXSUTO-SRVKXCTJSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@@H]1CCNCC[C@H]1C 643470553 352958795 /nfs/dbraw/zinc/95/87/95/352958795.db2.gz MCRSOPMHLXSUTO-GRYCIOLGSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@H]1CCNCC[C@H]1C 643470556 352958820 /nfs/dbraw/zinc/95/88/20/352958820.db2.gz MCRSOPMHLXSUTO-WOPDTQHZSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@H](C)C[C@@H](C)N 643470576 352959129 /nfs/dbraw/zinc/95/91/29/352959129.db2.gz VKGXNBJRRWAMLV-KXUCPTDWSA-N 1 3 170.300 1.666 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@H](C)C[C@H](C)N 643470577 352959159 /nfs/dbraw/zinc/95/91/59/352959159.db2.gz VKGXNBJRRWAMLV-LPEHRKFASA-N 1 3 170.300 1.666 20 30 ADEDHO C=CC[C@H](C)NC1C[C@@H]2CC[C@H](C1)[NH2+]2 643470508 352959173 /nfs/dbraw/zinc/95/91/73/352959173.db2.gz AEVDEGGOIWJNER-WSMDXJOWSA-N 1 3 194.322 1.824 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@@H](C)C[C@@H](C)N 643470578 352959183 /nfs/dbraw/zinc/95/91/83/352959183.db2.gz VKGXNBJRRWAMLV-UTLUCORTSA-N 1 3 170.300 1.666 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@@H](C)C[C@H](C)N 643470575 352959188 /nfs/dbraw/zinc/95/91/88/352959188.db2.gz VKGXNBJRRWAMLV-GUBZILKMSA-N 1 3 170.300 1.666 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@@H]1CCNCC[C@@H]1C 643470554 352959245 /nfs/dbraw/zinc/95/92/45/352959245.db2.gz MCRSOPMHLXSUTO-SDDRHHMPSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@@H](C)NC1C[C@@H]2CC[C@H](C1)[NH2+]2 643470509 352959259 /nfs/dbraw/zinc/95/92/59/352959259.db2.gz AEVDEGGOIWJNER-YIBTVLSRSA-N 1 3 194.322 1.824 20 30 ADEDHO C=CCCCC[NH2+][C@@H](C)C1CNC1 643481959 352961556 /nfs/dbraw/zinc/96/15/56/352961556.db2.gz PWCYPMUPILTBON-JTQLQIEISA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCCC[C@@H](C)[NH2+][C@H](C)C1CNC1 643478419 352961657 /nfs/dbraw/zinc/96/16/57/352961657.db2.gz UUPQQKJPVKPQNK-GHMZBOCLSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CCCC[C@H](C)[NH2+][C@H](C)C1CNC1 643478423 352961811 /nfs/dbraw/zinc/96/18/11/352961811.db2.gz UUPQQKJPVKPQNK-WDEREUQCSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CCCCC[NH2+][C@H](C)C1CNC1 643481960 352961851 /nfs/dbraw/zinc/96/18/51/352961851.db2.gz PWCYPMUPILTBON-SNVBAGLBSA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCCC[C@@H](C)[NH2+][C@@H](C)C1CNC1 643478421 352961863 /nfs/dbraw/zinc/96/18/63/352961863.db2.gz UUPQQKJPVKPQNK-MNOVXSKESA-N 1 3 196.338 1.929 20 30 ADEDHO C=CCCC[NH2+][C@H]1CCNCC[C@@H]1C 643486417 352962527 /nfs/dbraw/zinc/96/25/27/352962527.db2.gz PRFFYLLHTCTTEI-RYUDHWBXSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCCC[NH2+][C@@H](C)C[C@@H](C)N 643486391 352962554 /nfs/dbraw/zinc/96/25/54/352962554.db2.gz LFVDIAOSEJJKLU-ZJUUUORDSA-N 1 3 170.300 1.668 20 30 ADEDHO C=CCCCNC1C[C@@H]2CC[C@H](C1)[NH2+]2 643486377 352962560 /nfs/dbraw/zinc/96/25/60/352962560.db2.gz INUMOIXSBWPVEQ-FOSCPWQOSA-N 1 3 194.322 1.825 20 30 ADEDHO C=CCCC[NH2+][C@H]1CCNCC[C@H]1C 643486415 352962746 /nfs/dbraw/zinc/96/27/46/352962746.db2.gz PRFFYLLHTCTTEI-NEPJUHHUSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCCC[NH2+][C@@H](C)C[C@H](C)N 643486389 352962847 /nfs/dbraw/zinc/96/28/47/352962847.db2.gz LFVDIAOSEJJKLU-UWVGGRQHSA-N 1 3 170.300 1.668 20 30 ADEDHO C=CCCC[NH2+][C@@H]1CCNCC[C@H]1C 643486418 352962885 /nfs/dbraw/zinc/96/28/85/352962885.db2.gz PRFFYLLHTCTTEI-VXGBXAGGSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCCC[NH2+][C@H](C)C[C@@H](C)N 643486388 352962924 /nfs/dbraw/zinc/96/29/24/352962924.db2.gz LFVDIAOSEJJKLU-NXEZZACHSA-N 1 3 170.300 1.668 20 30 ADEDHO C=CCCC[NH2+][C@H](C)C1CNC1 643486396 352962935 /nfs/dbraw/zinc/96/29/35/352962935.db2.gz MPHCZPMQYOASRJ-SECBINFHSA-N 1 3 168.284 1.150 20 30 ADEDHO C=CC[C@@H](CC)[NH2+][C@H](C)C1CNC1 643487725 352963632 /nfs/dbraw/zinc/96/36/32/352963632.db2.gz VNOYPBXWQHLSPA-MWLCHTKSSA-N 1 3 182.311 1.539 20 30 ADEDHO C=CC[C@@H](CC)[NH2+][C@@H](C)C1CNC1 643487723 352963643 /nfs/dbraw/zinc/96/36/43/352963643.db2.gz VNOYPBXWQHLSPA-GXSJLCMTSA-N 1 3 182.311 1.539 20 30 ADEDHO C=CC[C@H](CC)[NH2+][C@@H](C)C1CNC1 643487726 352963709 /nfs/dbraw/zinc/96/37/09/352963709.db2.gz VNOYPBXWQHLSPA-ONGXEEELSA-N 1 3 182.311 1.539 20 30 ADEDHO C=CC[C@H](CC)[NH2+][C@H](C)C1CNC1 643487724 352963719 /nfs/dbraw/zinc/96/37/19/352963719.db2.gz VNOYPBXWQHLSPA-KOLCDFICSA-N 1 3 182.311 1.539 20 30 ADEDHO C=CCC(C)(C)C[NH2+][C@H](C)C1CNC1 643490826 352964126 /nfs/dbraw/zinc/96/41/26/352964126.db2.gz JTNVYSVHEPXHOG-SNVBAGLBSA-N 1 3 196.338 1.786 20 30 ADEDHO C=CCC(C)(C)C[NH2+][C@@H](C)C1CNC1 643490825 352964515 /nfs/dbraw/zinc/96/45/15/352964515.db2.gz JTNVYSVHEPXHOG-JTQLQIEISA-N 1 3 196.338 1.786 20 30 ADEDHO C=C(C)CCN[C@H]1C[NH2+]CC[C@H]1C 643492625 352966470 /nfs/dbraw/zinc/96/64/70/352966470.db2.gz VPUWUBVRCLDZGT-MNOVXSKESA-N 1 3 182.311 1.540 20 30 ADEDHO C=C(C)CCN[C@H]1C[NH2+]CC[C@@H]1C 643492626 352966069 /nfs/dbraw/zinc/96/60/69/352966069.db2.gz VPUWUBVRCLDZGT-QWRGUYRKSA-N 1 3 182.311 1.540 20 30 ADEDHO C=C(C)CC[NH2+][C@H]1CCNCC[C@@H]1C 643492499 352966194 /nfs/dbraw/zinc/96/61/94/352966194.db2.gz GFPWEYGGRBAAFL-RYUDHWBXSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C(C)CC[NH2+][C@H](C)C[C@H](C)N 643492571 352966223 /nfs/dbraw/zinc/96/62/23/352966223.db2.gz PRBYKOGRXUOLQU-VHSXEESVSA-N 1 3 170.300 1.668 20 30 ADEDHO C=C(C)CCNC1C[C@@H]2CC[C@H](C1)[NH2+]2 643492581 352966271 /nfs/dbraw/zinc/96/62/71/352966271.db2.gz QUZKSTILFNDCIW-FOSCPWQOSA-N 1 3 194.322 1.825 20 30 ADEDHO C=C(C)CC[NH2+][C@@H](C)C[C@@H](C)N 643492572 352966318 /nfs/dbraw/zinc/96/63/18/352966318.db2.gz PRBYKOGRXUOLQU-ZJUUUORDSA-N 1 3 170.300 1.668 20 30 ADEDHO C=C(C)CC[NH2+][C@H](C)C[C@@H](C)N 643492569 352966327 /nfs/dbraw/zinc/96/63/27/352966327.db2.gz PRBYKOGRXUOLQU-NXEZZACHSA-N 1 3 170.300 1.668 20 30 ADEDHO C=C(C)CCN[C@@H]1C[NH2+]CC[C@H]1C 643492624 352966342 /nfs/dbraw/zinc/96/63/42/352966342.db2.gz VPUWUBVRCLDZGT-GHMZBOCLSA-N 1 3 182.311 1.540 20 30 ADEDHO C=C(C)CCN[C@@H]1C[NH2+]CC[C@@H]1C 643492627 352966421 /nfs/dbraw/zinc/96/64/21/352966421.db2.gz VPUWUBVRCLDZGT-WDEREUQCSA-N 1 3 182.311 1.540 20 30 ADEDHO C=C(C)CC[NH2+][C@@H](C)C[C@H](C)N 643492570 352966428 /nfs/dbraw/zinc/96/64/28/352966428.db2.gz PRBYKOGRXUOLQU-UWVGGRQHSA-N 1 3 170.300 1.668 20 30 ADEDHO C=C(C)CC[NH2+][C@@H]1CCNCC[C@H]1C 643492500 352966530 /nfs/dbraw/zinc/96/65/30/352966530.db2.gz GFPWEYGGRBAAFL-VXGBXAGGSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C(C)CC[NH2+][C@H]1CCNCC[C@H]1C 643492497 352966559 /nfs/dbraw/zinc/96/65/59/352966559.db2.gz GFPWEYGGRBAAFL-NEPJUHHUSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C(C)CC[NH2+][C@@H]1CCNCC[C@@H]1C 643492498 352966653 /nfs/dbraw/zinc/96/66/53/352966653.db2.gz GFPWEYGGRBAAFL-NWDGAFQWSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C[C@@H]1OCC[C@H]1N[C@@H](C)C[C@@H](C)[NH3+] 643492973 352966940 /nfs/dbraw/zinc/96/69/40/352966940.db2.gz ICFXIJVDUDAVQE-YTWAJWBKSA-N 1 3 198.310 1.045 20 30 ADEDHO C=CC(C)(C)C[NH2+][C@@H](C)C[C@H](C)N 643492841 352966963 /nfs/dbraw/zinc/96/69/63/352966963.db2.gz OHKDVMVKHZCJBQ-UWVGGRQHSA-N 1 3 184.327 1.914 20 30 ADEDHO C=C(CC)CN[C@H](C)C[C@@H](C)[NH3+] 643493479 352966985 /nfs/dbraw/zinc/96/69/85/352966985.db2.gz ISJUIZQZMJBTOE-NXEZZACHSA-N 1 3 170.300 1.668 20 30 ADEDHO C=C(CC)CN[C@@H]1CC[NH2+]CC[C@H]1C 643493468 352967024 /nfs/dbraw/zinc/96/70/24/352967024.db2.gz HLJAMSSBDTYJNE-VXGBXAGGSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C(CC)C[NH2+][C@@H]1CCNCC[C@H]1C 643493468 352967028 /nfs/dbraw/zinc/96/70/28/352967028.db2.gz HLJAMSSBDTYJNE-VXGBXAGGSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C[C@@H]1OCC[C@H]1N[C@H](C)C[C@H](C)[NH3+] 643492974 352967050 /nfs/dbraw/zinc/96/70/50/352967050.db2.gz ICFXIJVDUDAVQE-ZDCRXTMVSA-N 1 3 198.310 1.045 20 30 ADEDHO C=C(CC)CN[C@@H](C)C[C@@H](C)[NH3+] 643493482 352967072 /nfs/dbraw/zinc/96/70/72/352967072.db2.gz ISJUIZQZMJBTOE-ZJUUUORDSA-N 1 3 170.300 1.668 20 30 ADEDHO C=C(CC)CN[C@H](C)C[C@H](C)[NH3+] 643493481 352967103 /nfs/dbraw/zinc/96/71/03/352967103.db2.gz ISJUIZQZMJBTOE-VHSXEESVSA-N 1 3 170.300 1.668 20 30 ADEDHO C=CC(C)(C)C[NH2+][C@@H](C)C1CNC1 643492849 352967120 /nfs/dbraw/zinc/96/71/20/352967120.db2.gz PZYKFWBVPWALPV-VIFPVBQESA-N 1 3 182.311 1.396 20 30 ADEDHO C=CC(C)(C)C[NH2+][C@H](C)C1CNC1 643492848 352967126 /nfs/dbraw/zinc/96/71/26/352967126.db2.gz PZYKFWBVPWALPV-SECBINFHSA-N 1 3 182.311 1.396 20 30 ADEDHO C=CC(C)(C)C[NH2+][C@H](C)C[C@H](C)N 643492842 352967139 /nfs/dbraw/zinc/96/71/39/352967139.db2.gz OHKDVMVKHZCJBQ-VHSXEESVSA-N 1 3 184.327 1.914 20 30 ADEDHO C=C(CC)CN[C@@H](C)C1C[NH2+]C1 643493543 352967230 /nfs/dbraw/zinc/96/72/30/352967230.db2.gz XAYPVLOBRJLKCB-VIFPVBQESA-N 1 3 168.284 1.150 20 30 ADEDHO C=C(CC)C[NH2+][C@@H](C)C1CNC1 643493543 352967234 /nfs/dbraw/zinc/96/72/34/352967234.db2.gz XAYPVLOBRJLKCB-VIFPVBQESA-N 1 3 168.284 1.150 20 30 ADEDHO C=CC(C)(C)C[NH2+][C@@H](C)C[C@@H](C)N 643492843 352967245 /nfs/dbraw/zinc/96/72/45/352967245.db2.gz OHKDVMVKHZCJBQ-ZJUUUORDSA-N 1 3 184.327 1.914 20 30 ADEDHO C=C(CC)CN[C@H]1CC[NH2+]CC[C@H]1C 643493465 352967351 /nfs/dbraw/zinc/96/73/51/352967351.db2.gz HLJAMSSBDTYJNE-NEPJUHHUSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C(CC)C[NH2+][C@H]1CCNCC[C@H]1C 643493465 352967353 /nfs/dbraw/zinc/96/73/53/352967353.db2.gz HLJAMSSBDTYJNE-NEPJUHHUSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C(CC)CN[C@H](C)C1C[NH2+]C1 643493542 352967368 /nfs/dbraw/zinc/96/73/68/352967368.db2.gz XAYPVLOBRJLKCB-SECBINFHSA-N 1 3 168.284 1.150 20 30 ADEDHO C=C(CC)C[NH2+][C@H](C)C1CNC1 643493542 352967371 /nfs/dbraw/zinc/96/73/71/352967371.db2.gz XAYPVLOBRJLKCB-SECBINFHSA-N 1 3 168.284 1.150 20 30 ADEDHO C=C(CC)CN[C@@H](C)C[C@H](C)[NH3+] 643493480 352967376 /nfs/dbraw/zinc/96/73/76/352967376.db2.gz ISJUIZQZMJBTOE-UWVGGRQHSA-N 1 3 170.300 1.668 20 30 ADEDHO C=C(CC)CN[C@H]1CC[NH2+]CC[C@@H]1C 643493467 352967418 /nfs/dbraw/zinc/96/74/18/352967418.db2.gz HLJAMSSBDTYJNE-RYUDHWBXSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C(CC)C[NH2+][C@H]1CCNCC[C@@H]1C 643493467 352967422 /nfs/dbraw/zinc/96/74/22/352967422.db2.gz HLJAMSSBDTYJNE-RYUDHWBXSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C[C@@H]1OCC[C@H]1N[C@@H](C)C[C@H](C)[NH3+] 643492972 352967449 /nfs/dbraw/zinc/96/74/49/352967449.db2.gz ICFXIJVDUDAVQE-MMWGEVLESA-N 1 3 198.310 1.045 20 30 ADEDHO C=CC(C)(C)C[NH2+][C@H](C)C[C@@H](C)N 643492840 352967485 /nfs/dbraw/zinc/96/74/85/352967485.db2.gz OHKDVMVKHZCJBQ-NXEZZACHSA-N 1 3 184.327 1.914 20 30 ADEDHO C=C(CC)CN[C@@H]1CC[NH2+]CC[C@@H]1C 643493466 352967502 /nfs/dbraw/zinc/96/75/02/352967502.db2.gz HLJAMSSBDTYJNE-NWDGAFQWSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C(CC)C[NH2+][C@@H]1CCNCC[C@@H]1C 643493466 352967506 /nfs/dbraw/zinc/96/75/06/352967506.db2.gz HLJAMSSBDTYJNE-NWDGAFQWSA-N 1 3 196.338 1.930 20 30 ADEDHO C=C(CC)CNC1C[C@@H]2CC[C@H](C1)[NH2+]2 643493487 352967575 /nfs/dbraw/zinc/96/75/75/352967575.db2.gz JIEJGDRSNFHKAN-FOSCPWQOSA-N 1 3 194.322 1.825 20 30 ADEDHO C=C[C@@H]1OCC[C@H]1N[C@H](C)C[C@@H](C)[NH3+] 643492971 352967587 /nfs/dbraw/zinc/96/75/87/352967587.db2.gz ICFXIJVDUDAVQE-DBIOUOCHSA-N 1 3 198.310 1.045 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)[NH2+]C1CCNCC1 643496183 352970131 /nfs/dbraw/zinc/97/01/31/352970131.db2.gz LDFJXTCYGFCJJK-WDEREUQCSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@H](C)[C@H](C)[NH2+]C1CCNCC1 643496182 352970279 /nfs/dbraw/zinc/97/02/79/352970279.db2.gz LDFJXTCYGFCJJK-QWRGUYRKSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CCC[C@H](CC)[NH2+]CCCNC 643498367 352971059 /nfs/dbraw/zinc/97/10/59/352971059.db2.gz JTQJFLWJSYDQQB-NSHDSACASA-N 1 3 184.327 1.930 20 30 ADEDHO C=CC[C@@H](C)[C@@H](C)[NH2+]CCCNC 643498372 352971296 /nfs/dbraw/zinc/97/12/96/352971296.db2.gz KTAYPEUTQPBUOO-GHMZBOCLSA-N 1 3 184.327 1.786 20 30 ADEDHO C=CC[C@@H](C)[C@H](C)[NH2+]CCCNC 643498373 352971460 /nfs/dbraw/zinc/97/14/60/352971460.db2.gz KTAYPEUTQPBUOO-MNOVXSKESA-N 1 3 184.327 1.786 20 30 ADEDHO C=CCC[C@@H](CC)[NH2+]CCCNC 643498366 352971512 /nfs/dbraw/zinc/97/15/12/352971512.db2.gz JTQJFLWJSYDQQB-LLVKDONJSA-N 1 3 184.327 1.930 20 30 ADEDHO C=CCC[C@@H]([NH2+]CCCNC)C1CC1 643498399 352971909 /nfs/dbraw/zinc/97/19/09/352971909.db2.gz VTKMVVNTCXIJNI-GFCCVEGCSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCC[C@H]([NH2+]CCCNC)C1CC1 643498400 352971991 /nfs/dbraw/zinc/97/19/91/352971991.db2.gz VTKMVVNTCXIJNI-LBPRGKRZSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CC[C@H](C)[C@H](C)[NH2+]CCCNC 643498374 352971995 /nfs/dbraw/zinc/97/19/95/352971995.db2.gz KTAYPEUTQPBUOO-QWRGUYRKSA-N 1 3 184.327 1.786 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)[NH2+]CCCNC 643498375 352972247 /nfs/dbraw/zinc/97/22/47/352972247.db2.gz KTAYPEUTQPBUOO-WDEREUQCSA-N 1 3 184.327 1.786 20 30 ADEDHO C=CCC[C@H](C)[NH2+]CCCNCC 643498977 352972880 /nfs/dbraw/zinc/97/28/80/352972880.db2.gz HEOFAPMZOGOARS-NSHDSACASA-N 1 3 184.327 1.930 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]CCCNCC 643498976 352973100 /nfs/dbraw/zinc/97/31/00/352973100.db2.gz HEOFAPMZOGOARS-LLVKDONJSA-N 1 3 184.327 1.930 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)[NH2+][C@H]1CCNC1 643499786 352973811 /nfs/dbraw/zinc/97/38/11/352973811.db2.gz MZQYDZWPCNNVJW-AXFHLTTASA-N 1 3 182.311 1.539 20 30 ADEDHO C=CCC[C@@H]([NH2+][C@H]1CCNC1)C1CC1 643499690 352973864 /nfs/dbraw/zinc/97/38/64/352973864.db2.gz BOVAKASAXKKVPM-NWDGAFQWSA-N 1 3 194.322 1.683 20 30 ADEDHO C=CCC[C@@H](CC)[NH2+][C@H]1CCNC1 643499862 352973873 /nfs/dbraw/zinc/97/38/73/352973873.db2.gz XLHUTVYQPKBZMN-MNOVXSKESA-N 1 3 182.311 1.683 20 30 ADEDHO C=CCC[C@H]([NH2+][C@H]1CCNC1)C1CC1 643499692 352974098 /nfs/dbraw/zinc/97/40/98/352974098.db2.gz BOVAKASAXKKVPM-RYUDHWBXSA-N 1 3 194.322 1.683 20 30 ADEDHO C=CCC[C@H](CC)[NH2+][C@H]1CCNC1 643499863 352974124 /nfs/dbraw/zinc/97/41/24/352974124.db2.gz XLHUTVYQPKBZMN-QWRGUYRKSA-N 1 3 182.311 1.683 20 30 ADEDHO C=CC[C@H](C)[C@H](C)[NH2+][C@H]1CCNC1 643499787 352974229 /nfs/dbraw/zinc/97/42/29/352974229.db2.gz MZQYDZWPCNNVJW-DCAQKATOSA-N 1 3 182.311 1.539 20 30 ADEDHO C=CC[C@H](C)[C@H](C)NCC[NH2+]C 643504488 352975690 /nfs/dbraw/zinc/97/56/90/352975690.db2.gz XIAHZYLKBJXSAT-UWVGGRQHSA-N 1 3 170.300 1.396 20 30 ADEDHO C=CCC[C@H](CC)NCC[NH2+]C 643504459 352975778 /nfs/dbraw/zinc/97/57/78/352975778.db2.gz SIEJVECJRHRJGG-JTQLQIEISA-N 1 3 170.300 1.540 20 30 ADEDHO C=CC[C@@H](C)[C@H](C)NCC[NH2+]C 643504490 352975908 /nfs/dbraw/zinc/97/59/08/352975908.db2.gz XIAHZYLKBJXSAT-ZJUUUORDSA-N 1 3 170.300 1.396 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)NCC[NH2+]C 643504489 352976018 /nfs/dbraw/zinc/97/60/18/352976018.db2.gz XIAHZYLKBJXSAT-VHSXEESVSA-N 1 3 170.300 1.396 20 30 ADEDHO C=CC[C@@H](C)[C@@H](C)NCC[NH2+]C 643504487 352976026 /nfs/dbraw/zinc/97/60/26/352976026.db2.gz XIAHZYLKBJXSAT-NXEZZACHSA-N 1 3 170.300 1.396 20 30 ADEDHO C=CCC[C@@H](CCC)NCC[NH2+]C 643504455 352976110 /nfs/dbraw/zinc/97/61/10/352976110.db2.gz QULSKTQUASMKFA-LLVKDONJSA-N 1 3 184.327 1.930 20 30 ADEDHO C=CCC[C@@H](CC)NCC[NH2+]C 643504460 352976203 /nfs/dbraw/zinc/97/62/03/352976203.db2.gz SIEJVECJRHRJGG-SNVBAGLBSA-N 1 3 170.300 1.540 20 30 ADEDHO C=CCC[C@H](CCC)NCC[NH2+]C 643504456 352976215 /nfs/dbraw/zinc/97/62/15/352976215.db2.gz QULSKTQUASMKFA-NSHDSACASA-N 1 3 184.327 1.930 20 30 ADEDHO C=CCC[C@@H](NCC[NH2+]C)C1CC1 643504859 352977069 /nfs/dbraw/zinc/97/70/69/352977069.db2.gz YMWGCSILDUQOQS-LLVKDONJSA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCC[C@H](NCC[NH2+]C)C1CC1 643504860 352977187 /nfs/dbraw/zinc/97/71/87/352977187.db2.gz YMWGCSILDUQOQS-NSHDSACASA-N 1 3 182.311 1.540 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)NCC[NH2+]CC 643505287 352977611 /nfs/dbraw/zinc/97/76/11/352977611.db2.gz BVBSTCPALUBTDQ-WDEREUQCSA-N 1 3 184.327 1.786 20 30 ADEDHO C=CCC[C@H](NCC[NH2+]CC)C1CC1 643505258 352977793 /nfs/dbraw/zinc/97/77/93/352977793.db2.gz VWGQAKFLHLMCQF-LBPRGKRZSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCC[C@@H](NCC[NH2+]CC)C1CC1 643505257 352977814 /nfs/dbraw/zinc/97/78/14/352977814.db2.gz VWGQAKFLHLMCQF-GFCCVEGCSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCC[C@H](CC)NCC[NH2+]CC 643505397 352977877 /nfs/dbraw/zinc/97/78/77/352977877.db2.gz XPSJNNKCZCTTMH-NSHDSACASA-N 1 3 184.327 1.930 20 30 ADEDHO C=CC[C@@H](C)[C@@H](C)NCC[NH2+]CC 643505284 352978046 /nfs/dbraw/zinc/97/80/46/352978046.db2.gz BVBSTCPALUBTDQ-GHMZBOCLSA-N 1 3 184.327 1.786 20 30 ADEDHO C=CCC[C@@H](CC)NCC[NH2+]CC 643505396 352978109 /nfs/dbraw/zinc/97/81/09/352978109.db2.gz XPSJNNKCZCTTMH-LLVKDONJSA-N 1 3 184.327 1.930 20 30 ADEDHO C=CC[C@@H](C)[C@H](C)NCC[NH2+]CC 643505285 352978177 /nfs/dbraw/zinc/97/81/77/352978177.db2.gz BVBSTCPALUBTDQ-MNOVXSKESA-N 1 3 184.327 1.786 20 30 ADEDHO C=CC[C@H](C)[C@H](C)NCC[NH2+]CC 643505286 352978226 /nfs/dbraw/zinc/97/82/26/352978226.db2.gz BVBSTCPALUBTDQ-QWRGUYRKSA-N 1 3 184.327 1.786 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)[NH2+]C[C@H]1CCCN1 643505560 352978596 /nfs/dbraw/zinc/97/85/96/352978596.db2.gz CUEDZFAKNBNRJA-QJPTWQEYSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@H](C)[C@H](C)[NH2+]C[C@H]1CCCN1 643505561 352978893 /nfs/dbraw/zinc/97/88/93/352978893.db2.gz CUEDZFAKNBNRJA-SDDRHHMPSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@H](C)[C@H](C)[NH2+]C[C@@H]1CCCN1 643505562 352978941 /nfs/dbraw/zinc/97/89/41/352978941.db2.gz CUEDZFAKNBNRJA-SRVKXCTJSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)[NH2+]C[C@@H]1CCCN1 643505563 352979201 /nfs/dbraw/zinc/97/92/01/352979201.db2.gz CUEDZFAKNBNRJA-TUAOUCFPSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CCC[C@H](CC)[NH2+]C[C@@H](C)CN 643514638 352985261 /nfs/dbraw/zinc/98/52/61/352985261.db2.gz GYJPGHACQBAQKK-QWRGUYRKSA-N 1 3 184.327 1.916 20 30 ADEDHO C=CCC[C@@H]([NH2+]C[C@@H](C)CN)C1CC1 643514865 352985268 /nfs/dbraw/zinc/98/52/68/352985268.db2.gz XBIVRSBPVFIYJL-CMPLNLGQSA-N 1 3 196.338 1.916 20 30 ADEDHO C=CCC[C@@H]([NH2+]C[C@H](C)CN)C1CC1 643514868 352985439 /nfs/dbraw/zinc/98/54/39/352985439.db2.gz XBIVRSBPVFIYJL-ZYHUDNBSSA-N 1 3 196.338 1.916 20 30 ADEDHO C=CCC[C@@H](CC)[NH2+]C[C@H](C)CN 643514636 352985465 /nfs/dbraw/zinc/98/54/65/352985465.db2.gz GYJPGHACQBAQKK-GHMZBOCLSA-N 1 3 184.327 1.916 20 30 ADEDHO C=CC[C@H](C)[C@H](C)[NH2+]C[C@H](C)CN 643514619 352985657 /nfs/dbraw/zinc/98/56/57/352985657.db2.gz DAYCCNOCGFSIDC-VWYCJHECSA-N 1 3 184.327 1.772 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)[NH2+]C[C@H](C)CN 643514618 352985685 /nfs/dbraw/zinc/98/56/85/352985685.db2.gz DAYCCNOCGFSIDC-OUAUKWLOSA-N 1 3 184.327 1.772 20 30 ADEDHO C=CCC[C@@H](CC)[NH2+]C[C@@H](C)CN 643514639 352985712 /nfs/dbraw/zinc/98/57/12/352985712.db2.gz GYJPGHACQBAQKK-WDEREUQCSA-N 1 3 184.327 1.916 20 30 ADEDHO C=CCC[C@H](CC)[NH2+]C[C@H](C)CN 643514637 352985803 /nfs/dbraw/zinc/98/58/03/352985803.db2.gz GYJPGHACQBAQKK-MNOVXSKESA-N 1 3 184.327 1.916 20 30 ADEDHO C=CCC[C@H]([NH2+]C[C@@H](C)CN)C1CC1 643514866 352985839 /nfs/dbraw/zinc/98/58/39/352985839.db2.gz XBIVRSBPVFIYJL-JQWIXIFHSA-N 1 3 196.338 1.916 20 30 ADEDHO C=CCC[C@H]([NH2+]C[C@H](C)CN)C1CC1 643514867 352985856 /nfs/dbraw/zinc/98/58/56/352985856.db2.gz XBIVRSBPVFIYJL-PWSUYJOCSA-N 1 3 196.338 1.916 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)[NH2+]C[C@@H](C)CN 643514617 352985877 /nfs/dbraw/zinc/98/58/77/352985877.db2.gz DAYCCNOCGFSIDC-GARJFASQSA-N 1 3 184.327 1.772 20 30 ADEDHO C=CC[C@H](C)[C@H](C)[NH2+]CC1CNC1 643516042 352987252 /nfs/dbraw/zinc/98/72/52/352987252.db2.gz RMNJZSMYCHSCNV-UWVGGRQHSA-N 1 3 182.311 1.396 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)[NH2+]CC1CNC1 643516043 352987438 /nfs/dbraw/zinc/98/74/38/352987438.db2.gz RMNJZSMYCHSCNV-VHSXEESVSA-N 1 3 182.311 1.396 20 30 ADEDHO C=CCC[C@H](CC)[NH2+]CC1CNC1 643516040 352987500 /nfs/dbraw/zinc/98/75/00/352987500.db2.gz RJCMUYIANVSELK-NSHDSACASA-N 1 3 182.311 1.540 20 30 ADEDHO C=CC[C@@H](C)[C@H](C)[NH2+]CC1CNC1 643516044 352987564 /nfs/dbraw/zinc/98/75/64/352987564.db2.gz RMNJZSMYCHSCNV-ZJUUUORDSA-N 1 3 182.311 1.396 20 30 ADEDHO C=CC[C@@H](C)[C@@H](C)[NH2+]CC1CNC1 643516041 352987751 /nfs/dbraw/zinc/98/77/51/352987751.db2.gz RMNJZSMYCHSCNV-NXEZZACHSA-N 1 3 182.311 1.396 20 30 ADEDHO C=CCC[C@@H](CC)[NH2+]CC1CNC1 643516039 352987832 /nfs/dbraw/zinc/98/78/32/352987832.db2.gz RJCMUYIANVSELK-LLVKDONJSA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCCCC[C@@H](C)[NH2+]CC1CNC1 643516601 352988274 /nfs/dbraw/zinc/98/82/74/352988274.db2.gz YOWFGLLIPOCTNM-LLVKDONJSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCCCC[C@H](C)[NH2+]CC1CNC1 643516602 352988420 /nfs/dbraw/zinc/98/84/20/352988420.db2.gz YOWFGLLIPOCTNM-NSHDSACASA-N 1 3 196.338 1.930 20 30 ADEDHO C=CCC[C@H](C)[NH2+]CC1CNC1 643516177 352988499 /nfs/dbraw/zinc/98/84/99/352988499.db2.gz WTKHECVIAGGIDJ-VIFPVBQESA-N 1 3 168.284 1.150 20 30 ADEDHO C=CCC[C@@H](C)[NH2+]CC1CNC1 643516176 352988532 /nfs/dbraw/zinc/98/85/32/352988532.db2.gz WTKHECVIAGGIDJ-SECBINFHSA-N 1 3 168.284 1.150 20 30 ADEDHO C=CCC[C@H](CC)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643533382 353000085 /nfs/dbraw/zinc/00/00/85/353000085.db2.gz PIUJMCVOBSBJMO-NNYUYHANSA-N 1 3 194.322 1.539 20 30 ADEDHO C=CC[C@H](C)[C@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643533411 353000171 /nfs/dbraw/zinc/00/01/71/353000171.db2.gz SAIDKTOPEVBPSW-KKJSVHSVSA-N 1 3 194.322 1.395 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643533413 353000189 /nfs/dbraw/zinc/00/01/89/353000189.db2.gz SAIDKTOPEVBPSW-RNWYCLNJSA-N 1 3 194.322 1.395 20 30 ADEDHO C=CCC[C@@H](CC)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643533383 353000354 /nfs/dbraw/zinc/00/03/54/353000354.db2.gz PIUJMCVOBSBJMO-WYUUTHIRSA-N 1 3 194.322 1.539 20 30 ADEDHO C=CC[C@@H](C)[C@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643538928 353000744 /nfs/dbraw/zinc/00/07/44/353000744.db2.gz SAIDKTOPEVBPSW-LVEVGFFFSA-N 1 3 194.322 1.395 20 30 ADEDHO C=CC[C@@H](C)[C@@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643538927 353000799 /nfs/dbraw/zinc/00/07/99/353000799.db2.gz SAIDKTOPEVBPSW-JCIQBVFBSA-N 1 3 194.322 1.395 20 30 ADEDHO C=CCCC[N@H+]1CC[C@@H](C)[C@@H](CN)C1 167669394 371682872 /nfs/dbraw/zinc/68/28/72/371682872.db2.gz YBNMFSCNFFZREX-NEPJUHHUSA-N 1 3 196.338 1.869 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@@H](C)[C@@H](CN)C1 167669394 371682877 /nfs/dbraw/zinc/68/28/77/371682877.db2.gz YBNMFSCNFFZREX-NEPJUHHUSA-N 1 3 196.338 1.869 20 30 ADEDHO C=CCC[N@H+]1CC[C@H](C)[C@@H](CN)C1 167675847 371683528 /nfs/dbraw/zinc/68/35/28/371683528.db2.gz LIMKYQXPMPNPEQ-QWRGUYRKSA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCC[N@@H+]1CC[C@H](C)[C@@H](CN)C1 167675847 371683533 /nfs/dbraw/zinc/68/35/33/371683533.db2.gz LIMKYQXPMPNPEQ-QWRGUYRKSA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCCN1CC[C@H](C)[C@@H](C[NH3+])C1 167675847 371683536 /nfs/dbraw/zinc/68/35/36/371683536.db2.gz LIMKYQXPMPNPEQ-QWRGUYRKSA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCCC[N@H+]1CC[C@H](C)[C@@H](CN)C1 167669506 371683812 /nfs/dbraw/zinc/68/38/12/371683812.db2.gz YBNMFSCNFFZREX-RYUDHWBXSA-N 1 3 196.338 1.869 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@H](C)[C@@H](CN)C1 167669506 371683817 /nfs/dbraw/zinc/68/38/17/371683817.db2.gz YBNMFSCNFFZREX-RYUDHWBXSA-N 1 3 196.338 1.869 20 30 ADEDHO C=CCC[N@H+]1CC[C@@H](C)[C@@H](CN)C1 167675743 371683950 /nfs/dbraw/zinc/68/39/50/371683950.db2.gz LIMKYQXPMPNPEQ-MNOVXSKESA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCC[N@@H+]1CC[C@@H](C)[C@@H](CN)C1 167675743 371683951 /nfs/dbraw/zinc/68/39/51/371683951.db2.gz LIMKYQXPMPNPEQ-MNOVXSKESA-N 1 3 182.311 1.479 20 30 ADEDHO C=CCCN1CC[C@@H](C)[C@@H](C[NH3+])C1 167675743 371683957 /nfs/dbraw/zinc/68/39/57/371683957.db2.gz LIMKYQXPMPNPEQ-MNOVXSKESA-N 1 3 182.311 1.479 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@H]1CCC[C@@H]1CN 169117784 371685400 /nfs/dbraw/zinc/68/54/00/371685400.db2.gz XWMBSUZQQPUURC-AXFHLTTASA-N 1 3 182.311 1.668 20 30 ADEDHO C=CC[C@H](C)[NH2+][C@@H]1CCC[C@@H]1CN 169117618 371684867 /nfs/dbraw/zinc/68/48/67/371684867.db2.gz XWMBSUZQQPUURC-HBNTYKKESA-N 1 3 182.311 1.668 20 30 ADEDHO C=CC[N@H+]1CCCC[C@H]1[C@@H](C)N 63194511 375315046 /nfs/dbraw/zinc/31/50/46/375315046.db2.gz ZICDXUZJKTVCKE-ZJUUUORDSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CC[N@@H+]1CCCC[C@H]1[C@@H](C)N 63194511 375315051 /nfs/dbraw/zinc/31/50/51/375315051.db2.gz ZICDXUZJKTVCKE-ZJUUUORDSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CC[N@H+]1CCCC[C@@H]1[C@H](C)N 63194512 375315343 /nfs/dbraw/zinc/31/53/43/375315343.db2.gz ZICDXUZJKTVCKE-VHSXEESVSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CC[N@@H+]1CCCC[C@@H]1[C@H](C)N 63194512 375315347 /nfs/dbraw/zinc/31/53/47/375315347.db2.gz ZICDXUZJKTVCKE-VHSXEESVSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CCN1CCC([C@H]2CCC[NH2+]2)CC1 63199775 375315388 /nfs/dbraw/zinc/31/53/88/375315388.db2.gz XUHWQMDVJHZRGJ-GFCCVEGCSA-N 1 3 194.322 1.636 20 30 ADEDHO C=CCN1CCC([C@@H]2CCC[NH2+]2)CC1 63199773 375315421 /nfs/dbraw/zinc/31/54/21/375315421.db2.gz XUHWQMDVJHZRGJ-LBPRGKRZSA-N 1 3 194.322 1.636 20 30 ADEDHO C=CC[N@H+]1CCCC[C@H]1[C@H](C)N 63194510 375315459 /nfs/dbraw/zinc/31/54/59/375315459.db2.gz ZICDXUZJKTVCKE-UWVGGRQHSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CC[N@@H+]1CCCC[C@H]1[C@H](C)N 63194510 375315464 /nfs/dbraw/zinc/31/54/64/375315464.db2.gz ZICDXUZJKTVCKE-UWVGGRQHSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CC[N@H+]1CCCC[C@@H]1[C@@H](C)N 63194513 375315606 /nfs/dbraw/zinc/31/56/06/375315606.db2.gz ZICDXUZJKTVCKE-NXEZZACHSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CC[N@@H+]1CCCC[C@@H]1[C@@H](C)N 63194513 375315610 /nfs/dbraw/zinc/31/56/10/375315610.db2.gz ZICDXUZJKTVCKE-NXEZZACHSA-N 1 3 168.284 1.374 20 30 ADEDHO C=CCCC[NH2+][C@@H]1CCNCC1(C)C 308521966 375477813 /nfs/dbraw/zinc/47/78/13/375477813.db2.gz IBIUKTHTBMCTAL-LLVKDONJSA-N 1 3 196.338 1.930 20 30 ADEDHO C=CC[N@@H+](CCC)C1CCNCC1 37653851 409331607 /nfs/dbraw/zinc/33/16/07/409331607.db2.gz IZMLBZZEVLTKFS-UHFFFAOYSA-N 1 3 182.311 1.636 20 30 ADEDHO C=CC[N@H+](CCC)C1CCNCC1 37653851 409331609 /nfs/dbraw/zinc/33/16/09/409331609.db2.gz IZMLBZZEVLTKFS-UHFFFAOYSA-N 1 3 182.311 1.636 20 30 ADEDHO C=CCN(CCC)C1CC[NH2+]CC1 37653851 409331611 /nfs/dbraw/zinc/33/16/11/409331611.db2.gz IZMLBZZEVLTKFS-UHFFFAOYSA-N 1 3 182.311 1.636 20 30 ADEDHO C=CCC[N@H+]1CCCC[C@@H]1CCN 70593355 409429826 /nfs/dbraw/zinc/42/98/26/409429826.db2.gz UNULSOIUQRNYIB-LLVKDONJSA-N 1 3 182.311 1.766 20 30 ADEDHO C=CCC[N@@H+]1CCCC[C@@H]1CCN 70593355 409429832 /nfs/dbraw/zinc/42/98/32/409429832.db2.gz UNULSOIUQRNYIB-LLVKDONJSA-N 1 3 182.311 1.766 20 30 ADEDHO C=CCC[N@H+]1CCC[C@@H]([C@@H](C)N)C1 70593374 409430127 /nfs/dbraw/zinc/43/01/27/409430127.db2.gz BVSMVRQKXSHSDH-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCC[N@@H+]1CCC[C@@H]([C@@H](C)N)C1 70593374 409430133 /nfs/dbraw/zinc/43/01/33/409430133.db2.gz BVSMVRQKXSHSDH-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN1CCC[C@@H]([C@@H](C)[NH3+])C1 70593374 409430137 /nfs/dbraw/zinc/43/01/37/409430137.db2.gz BVSMVRQKXSHSDH-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCCN1CCC[C@H](C[NH2+]C)C1 70593225 409430234 /nfs/dbraw/zinc/43/02/34/409430234.db2.gz RRFQUBMWUJNQCA-GFCCVEGCSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CCCC[N@H+]1CCC[C@H](CNC)C1 70593225 409430237 /nfs/dbraw/zinc/43/02/37/409430237.db2.gz RRFQUBMWUJNQCA-GFCCVEGCSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CCCC[N@@H+]1CCC[C@H](CNC)C1 70593225 409430239 /nfs/dbraw/zinc/43/02/39/409430239.db2.gz RRFQUBMWUJNQCA-GFCCVEGCSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CCCCN1CC[C@H](C[NH2+]C)C1 70593304 409430250 /nfs/dbraw/zinc/43/02/50/409430250.db2.gz NRNQFIBJNQUVCR-LLVKDONJSA-N 1 3 182.311 1.494 20 30 ADEDHO C=CCCC[N@H+]1CC[C@H](CNC)C1 70593304 409430252 /nfs/dbraw/zinc/43/02/52/409430252.db2.gz NRNQFIBJNQUVCR-LLVKDONJSA-N 1 3 182.311 1.494 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@H](CNC)C1 70593304 409430256 /nfs/dbraw/zinc/43/02/56/409430256.db2.gz NRNQFIBJNQUVCR-LLVKDONJSA-N 1 3 182.311 1.494 20 30 ADEDHO C=CCC[N@H+]1CCC[C@H]([C@@H](C)N)C1 70593376 409430278 /nfs/dbraw/zinc/43/02/78/409430278.db2.gz BVSMVRQKXSHSDH-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCC[N@@H+]1CCC[C@H]([C@@H](C)N)C1 70593376 409430285 /nfs/dbraw/zinc/43/02/85/409430285.db2.gz BVSMVRQKXSHSDH-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN1CCC[C@H]([C@@H](C)[NH3+])C1 70593376 409430289 /nfs/dbraw/zinc/43/02/89/409430289.db2.gz BVSMVRQKXSHSDH-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCC[N@H+]1CC[C@H](CN)C1 70593253 409430393 /nfs/dbraw/zinc/43/03/93/409430393.db2.gz XBQBHOAIMVTFHY-SNVBAGLBSA-N 1 3 168.284 1.233 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@H](CN)C1 70593253 409430396 /nfs/dbraw/zinc/43/03/96/409430396.db2.gz XBQBHOAIMVTFHY-SNVBAGLBSA-N 1 3 168.284 1.233 20 30 ADEDHO C=CCCCN(C)C1CC[NH2+]CC1 70593206 409430624 /nfs/dbraw/zinc/43/06/24/409430624.db2.gz FQNUOEACWDVGGK-UHFFFAOYSA-N 1 3 182.311 1.636 20 30 ADEDHO C=CCCCN1CCC[C@@H](C[NH2+]C)C1 70593224 409430651 /nfs/dbraw/zinc/43/06/51/409430651.db2.gz RRFQUBMWUJNQCA-LBPRGKRZSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CCCC[N@H+]1CCC[C@@H](CNC)C1 70593224 409430655 /nfs/dbraw/zinc/43/06/55/409430655.db2.gz RRFQUBMWUJNQCA-LBPRGKRZSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CCCCN1CC[C@@H](C[NH2+]C)C1 70593303 409430724 /nfs/dbraw/zinc/43/07/24/409430724.db2.gz NRNQFIBJNQUVCR-NSHDSACASA-N 1 3 182.311 1.494 20 30 ADEDHO C=CCCC[N@H+]1CC[C@@H](CNC)C1 70593303 409430728 /nfs/dbraw/zinc/43/07/28/409430728.db2.gz NRNQFIBJNQUVCR-NSHDSACASA-N 1 3 182.311 1.494 20 30 ADEDHO C=CCCC[N@H+]1CC[C@@H](CN)C1 70593254 409430773 /nfs/dbraw/zinc/43/07/73/409430773.db2.gz XBQBHOAIMVTFHY-JTQLQIEISA-N 1 3 168.284 1.233 20 30 ADEDHO C=CCC[N@H+]1CCCC[C@H]1CCN 70593356 409430909 /nfs/dbraw/zinc/43/09/09/409430909.db2.gz UNULSOIUQRNYIB-NSHDSACASA-N 1 3 182.311 1.766 20 30 ADEDHO C=CCC[N@@H+]1CCCC[C@H]1CCN 70593356 409430916 /nfs/dbraw/zinc/43/09/16/409430916.db2.gz UNULSOIUQRNYIB-NSHDSACASA-N 1 3 182.311 1.766 20 30 ADEDHO C=CCCCN1CCC([NH3+])CC1 70593204 409431029 /nfs/dbraw/zinc/43/10/29/409431029.db2.gz SJFFLCNGRVHSCT-UHFFFAOYSA-N 1 3 168.284 1.376 20 30 ADEDHO C=CCC[N@@H+]1CCC[C@H]([C@H](C)N)C1 70593375 409431435 /nfs/dbraw/zinc/43/14/35/409431435.db2.gz BVSMVRQKXSHSDH-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN1CCC[C@H]([C@H](C)[NH3+])C1 70593375 409431439 /nfs/dbraw/zinc/43/14/39/409431439.db2.gz BVSMVRQKXSHSDH-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCC[N@H+]1CCC[C@@H]([C@H](C)N)C1 70593373 409431797 /nfs/dbraw/zinc/43/17/97/409431797.db2.gz BVSMVRQKXSHSDH-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCC[N@@H+]1CCC[C@@H]([C@H](C)N)C1 70593373 409431800 /nfs/dbraw/zinc/43/18/00/409431800.db2.gz BVSMVRQKXSHSDH-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN1CCC[C@@H]([C@H](C)[NH3+])C1 70593373 409431807 /nfs/dbraw/zinc/43/18/07/409431807.db2.gz BVSMVRQKXSHSDH-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN1CCC[C@H](C[NH2+]C)C1 70593227 409432025 /nfs/dbraw/zinc/43/20/25/409432025.db2.gz KZPKDWLYAUDBAW-LLVKDONJSA-N 1 3 182.311 1.494 20 30 ADEDHO C=CCC[C@@H](C)[NH2+][C@H]1CCNC1 656788024 409449742 /nfs/dbraw/zinc/44/97/42/409449742.db2.gz JWBIFUZAQGNAFQ-ZJUUUORDSA-N 1 3 168.284 1.293 20 30 ADEDHO C=CC[C@@H]1CCC[N@@H+](CCCN)C1 656787786 409450044 /nfs/dbraw/zinc/45/00/44/409450044.db2.gz VIKZPPISDXNEEC-LLVKDONJSA-N 1 3 182.311 1.623 20 30 ADEDHO C=CC[C@@H]1CCC[N@H+](CCCN)C1 656787786 409450049 /nfs/dbraw/zinc/45/00/49/409450049.db2.gz VIKZPPISDXNEEC-LLVKDONJSA-N 1 3 182.311 1.623 20 30 ADEDHO C=CC[C@@H]1CCCN(CCC[NH3+])C1 656787786 409450051 /nfs/dbraw/zinc/45/00/51/409450051.db2.gz VIKZPPISDXNEEC-LLVKDONJSA-N 1 3 182.311 1.623 20 30 ADEDHO C=CC[C@H]1CCC[N@@H+](CCCN)C1 656787787 409450221 /nfs/dbraw/zinc/45/02/21/409450221.db2.gz VIKZPPISDXNEEC-NSHDSACASA-N 1 3 182.311 1.623 20 30 ADEDHO C=CC[C@H]1CCC[N@H+](CCCN)C1 656787787 409450223 /nfs/dbraw/zinc/45/02/23/409450223.db2.gz VIKZPPISDXNEEC-NSHDSACASA-N 1 3 182.311 1.623 20 30 ADEDHO C=CC[C@H]1CCCN(CCC[NH3+])C1 656787787 409450227 /nfs/dbraw/zinc/45/02/27/409450227.db2.gz VIKZPPISDXNEEC-NSHDSACASA-N 1 3 182.311 1.623 20 30 ADEDHO C=CCC[C@H](C)[NH2+][C@H]1CCNC1 656788023 409450823 /nfs/dbraw/zinc/45/08/23/409450823.db2.gz JWBIFUZAQGNAFQ-UWVGGRQHSA-N 1 3 168.284 1.293 20 30 ADEDHO C=CCC1([NH2+]CCCN)CCCC1 656792675 409452198 /nfs/dbraw/zinc/45/21/98/409452198.db2.gz VOQJWQYASSXRLA-UHFFFAOYSA-N 1 3 182.311 1.814 20 30 ADEDHO C=CCC[N@@H+]1CC[C@H](N)[C@@H](CC)C1 122848421 409467846 /nfs/dbraw/zinc/46/78/46/409467846.db2.gz AFALQUFTWCNZFP-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCC[N@H+]1CC[C@H](N)[C@@H](CC)C1 122848421 409467849 /nfs/dbraw/zinc/46/78/49/409467849.db2.gz AFALQUFTWCNZFP-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN1CC[C@H]([NH3+])[C@@H](CC)C1 122848421 409467854 /nfs/dbraw/zinc/46/78/54/409467854.db2.gz AFALQUFTWCNZFP-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCN1CC[C@H]([NH3+])[C@H](CC)C1 122848233 409468345 /nfs/dbraw/zinc/46/83/45/409468345.db2.gz AFALQUFTWCNZFP-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCC[N@@H+]1CC[C@H](N)[C@H](CC)C1 122848233 409468337 /nfs/dbraw/zinc/46/83/37/409468337.db2.gz AFALQUFTWCNZFP-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCC[N@H+]1CC[C@H](N)[C@H](CC)C1 122848233 409468343 /nfs/dbraw/zinc/46/83/43/409468343.db2.gz AFALQUFTWCNZFP-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCN1C[C@H]2[C@@H]([NH3+])CCC[C@H]2C1 125316102 409471656 /nfs/dbraw/zinc/47/16/56/409471656.db2.gz GHNUJZUPTFSPGU-AXFHLTTASA-N 1 3 180.295 1.232 20 30 ADEDHO C=CCCN(C)CC[C@H]([NH3+])C(C)C 133305910 409494058 /nfs/dbraw/zinc/49/40/58/409494058.db2.gz XLVXURNXSPUTNY-NSHDSACASA-N 1 3 184.327 1.868 20 30 ADEDHO C=CCCN(C)CC[C@@H]([NH3+])C(C)C 133305704 409494829 /nfs/dbraw/zinc/49/48/29/409494829.db2.gz XLVXURNXSPUTNY-LLVKDONJSA-N 1 3 184.327 1.868 20 30 ADEDHO C=CCCC[N@H+]1CC[C@@H](N)C[C@@H]1C 133620480 409498520 /nfs/dbraw/zinc/49/85/20/409498520.db2.gz TZXVLGOYZRJRMM-WDEREUQCSA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@@H](N)C[C@@H]1C 133620480 409498522 /nfs/dbraw/zinc/49/85/22/409498522.db2.gz TZXVLGOYZRJRMM-WDEREUQCSA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCCC[N@H+]1CC[C@H](N)C[C@@H]1C 133620890 409498583 /nfs/dbraw/zinc/49/85/83/409498583.db2.gz TZXVLGOYZRJRMM-QWRGUYRKSA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@H](N)C[C@@H]1C 133620890 409498586 /nfs/dbraw/zinc/49/85/86/409498586.db2.gz TZXVLGOYZRJRMM-QWRGUYRKSA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCCCN1CC[C@H]([NH3+])C[C@@H]1C 133620890 409498588 /nfs/dbraw/zinc/49/85/88/409498588.db2.gz TZXVLGOYZRJRMM-QWRGUYRKSA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCCC[N@H+]1CC[C@@H](N)C[C@H]1C 133620253 409498716 /nfs/dbraw/zinc/49/87/16/409498716.db2.gz TZXVLGOYZRJRMM-GHMZBOCLSA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@@H](N)C[C@H]1C 133620253 409498717 /nfs/dbraw/zinc/49/87/17/409498717.db2.gz TZXVLGOYZRJRMM-GHMZBOCLSA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCCCN1CC[C@@H]([NH3+])C[C@H]1C 133620253 409498718 /nfs/dbraw/zinc/49/87/18/409498718.db2.gz TZXVLGOYZRJRMM-GHMZBOCLSA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCCC[N@H+]1CC[C@H](N)C[C@H]1C 133620682 409498734 /nfs/dbraw/zinc/49/87/34/409498734.db2.gz TZXVLGOYZRJRMM-MNOVXSKESA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCCC[N@@H+]1CC[C@H](N)C[C@H]1C 133620682 409498735 /nfs/dbraw/zinc/49/87/35/409498735.db2.gz TZXVLGOYZRJRMM-MNOVXSKESA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCCCN1CC[C@H]([NH3+])C[C@H]1C 133620682 409498737 /nfs/dbraw/zinc/49/87/37/409498737.db2.gz TZXVLGOYZRJRMM-MNOVXSKESA-N 1 3 182.311 1.764 20 30 ADEDHO C=CCC[NH2+][C@H]1CCNCC1(C)C 300793785 409535720 /nfs/dbraw/zinc/53/57/20/409535720.db2.gz DJMREPSVEYECQL-JTQLQIEISA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCNCC1(C)C 300793787 409536383 /nfs/dbraw/zinc/53/63/83/409536383.db2.gz DJMREPSVEYECQL-SNVBAGLBSA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCN1C[C@@H]2CCC[C@]2(C[NH3+])C1 306354650 409561735 /nfs/dbraw/zinc/56/17/35/409561735.db2.gz RFEFBRAJEPPIFF-QWRGUYRKSA-N 1 3 180.295 1.233 20 30 ADEDHO C=CC[N@H+]1C[C@@H]2CCC[C@]2(CN)C1 306354650 409561744 /nfs/dbraw/zinc/56/17/44/409561744.db2.gz RFEFBRAJEPPIFF-QWRGUYRKSA-N 1 3 180.295 1.233 20 30 ADEDHO C=CC[N@@H+]1C[C@@H]2CCC[C@]2(CN)C1 306354650 409561747 /nfs/dbraw/zinc/56/17/47/409561747.db2.gz RFEFBRAJEPPIFF-QWRGUYRKSA-N 1 3 180.295 1.233 20 30 ADEDHO C=CCCN1CCC(C)([NH3+])CC1 306763005 409591401 /nfs/dbraw/zinc/59/14/01/409591401.db2.gz YFJUAGFLPYVBAJ-UHFFFAOYSA-N 1 3 168.284 1.376 20 30 ADEDHO C=CC[N@H+]1CCC[C@]2(CCN(C)C2)C1 660652380 409611829 /nfs/dbraw/zinc/61/18/29/409611829.db2.gz JADMFCRGCJZFSW-GFCCVEGCSA-N 1 3 194.322 1.590 20 30 ADEDHO C=CC[N@@H+]1CCC[C@]2(CCN(C)C2)C1 660652380 409611838 /nfs/dbraw/zinc/61/18/38/409611838.db2.gz JADMFCRGCJZFSW-GFCCVEGCSA-N 1 3 194.322 1.590 20 30 ADEDHO C=CC[N@H+]1CCC[C@@]2(CCN(C)C2)C1 660652438 409612123 /nfs/dbraw/zinc/61/21/23/409612123.db2.gz JADMFCRGCJZFSW-LBPRGKRZSA-N 1 3 194.322 1.590 20 30 ADEDHO C=CC[N@@H+]1CCC[C@@]2(CCN(C)C2)C1 660652438 409612127 /nfs/dbraw/zinc/61/21/27/409612127.db2.gz JADMFCRGCJZFSW-LBPRGKRZSA-N 1 3 194.322 1.590 20 30 ADEDHO C=CC1CCN(C[C@H]2CC[NH2+]C2)CC1 307208987 409627027 /nfs/dbraw/zinc/62/70/27/409627027.db2.gz KAZTWVKQXBTFRC-LBPRGKRZSA-N 1 3 194.322 1.494 20 30 ADEDHO C=CC1CCN(C[C@@H]2CC[NH2+]C2)CC1 307208986 409627145 /nfs/dbraw/zinc/62/71/45/409627145.db2.gz KAZTWVKQXBTFRC-GFCCVEGCSA-N 1 3 194.322 1.494 20 30 ADEDHO C=CC[C@H]1CCC[N@@H+](CCCNC)C1 662299723 409711134 /nfs/dbraw/zinc/71/11/34/409711134.db2.gz WAWJXGMECJECCV-LBPRGKRZSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CC[C@H]1CCC[N@H+](CCCNC)C1 662299723 409711145 /nfs/dbraw/zinc/71/11/45/409711145.db2.gz WAWJXGMECJECCV-LBPRGKRZSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CC[C@H]1CCCN(CCC[NH2+]C)C1 662299723 409711153 /nfs/dbraw/zinc/71/11/53/409711153.db2.gz WAWJXGMECJECCV-LBPRGKRZSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CC[C@@H]1CCC[N@@H+](CCCNC)C1 662299721 409712475 /nfs/dbraw/zinc/71/24/75/409712475.db2.gz WAWJXGMECJECCV-GFCCVEGCSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CC[C@@H]1CCC[N@H+](CCCNC)C1 662299721 409712479 /nfs/dbraw/zinc/71/24/79/409712479.db2.gz WAWJXGMECJECCV-GFCCVEGCSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CC[C@@H]1CCCN(CCC[NH2+]C)C1 662299721 409712482 /nfs/dbraw/zinc/71/24/82/409712482.db2.gz WAWJXGMECJECCV-GFCCVEGCSA-N 1 3 196.338 1.884 20 30 ADEDHO C=CCC[N@H+]1C[C@@H]2CCC[C@]2(CN)C1 308578851 409735592 /nfs/dbraw/zinc/73/55/92/409735592.db2.gz OCBIYTHJBLEUCO-RYUDHWBXSA-N 1 3 194.322 1.623 20 30 ADEDHO C=CCC[N@@H+]1C[C@@H]2CCC[C@]2(CN)C1 308578851 409735601 /nfs/dbraw/zinc/73/56/01/409735601.db2.gz OCBIYTHJBLEUCO-RYUDHWBXSA-N 1 3 194.322 1.623 20 30 ADEDHO C=CCCCN1CCC(C)([NH3+])CC1 308591943 409741315 /nfs/dbraw/zinc/74/13/15/409741315.db2.gz VYBHVMBQHMIXPG-UHFFFAOYSA-N 1 3 182.311 1.766 20 30 ADEDHO C=C(CC)CN[C@H]1CCC[C@@H]([NH3+])C1 313496853 409777110 /nfs/dbraw/zinc/77/71/10/409777110.db2.gz JOKXDZXHWRYLHE-MNOVXSKESA-N 1 3 182.311 1.812 20 30 ADEDHO C=C(CC)CN[C@@H]1CCC[C@@H]([NH3+])C1 313496851 409778033 /nfs/dbraw/zinc/77/80/33/409778033.db2.gz JOKXDZXHWRYLHE-GHMZBOCLSA-N 1 3 182.311 1.812 20 30 ADEDHO C=C(CC)C[NH2+][C@@H]1CCC[C@@H]1CN 313491849 409778508 /nfs/dbraw/zinc/77/85/08/409778508.db2.gz BCZHISGMNOVOFX-GHMZBOCLSA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(CC)CN[C@@H]1CCC[C@@H]1C[NH3+] 313491849 409778512 /nfs/dbraw/zinc/77/85/12/409778512.db2.gz BCZHISGMNOVOFX-GHMZBOCLSA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(CC)C[NH2+][C@@H]1CCC[C@H]1CN 313491852 409778619 /nfs/dbraw/zinc/77/86/19/409778619.db2.gz BCZHISGMNOVOFX-WDEREUQCSA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(CC)CN[C@@H]1CCC[C@H]1C[NH3+] 313491852 409778624 /nfs/dbraw/zinc/77/86/24/409778624.db2.gz BCZHISGMNOVOFX-WDEREUQCSA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(CC)C[NH2+][C@H]1CCC[C@@H]1CN 313491850 409778997 /nfs/dbraw/zinc/77/89/97/409778997.db2.gz BCZHISGMNOVOFX-MNOVXSKESA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(CC)CN[C@H]1CCC[C@@H]1C[NH3+] 313491850 409779002 /nfs/dbraw/zinc/77/90/02/409779002.db2.gz BCZHISGMNOVOFX-MNOVXSKESA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(CC)C[NH2+][C@H]1CCC[C@H]1CN 313491851 409779039 /nfs/dbraw/zinc/77/90/39/409779039.db2.gz BCZHISGMNOVOFX-QWRGUYRKSA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(CC)CN[C@H]1CCC[C@H]1C[NH3+] 313491851 409779044 /nfs/dbraw/zinc/77/90/44/409779044.db2.gz BCZHISGMNOVOFX-QWRGUYRKSA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(CC)CN[C@@H]1CCC[C@H]([NH3+])C1 313496855 409780570 /nfs/dbraw/zinc/78/05/70/409780570.db2.gz JOKXDZXHWRYLHE-WDEREUQCSA-N 1 3 182.311 1.812 20 30 ADEDHO C=C(CC)CN[C@H]1CCC[C@H]([NH3+])C1 313496854 409782379 /nfs/dbraw/zinc/78/23/79/409782379.db2.gz JOKXDZXHWRYLHE-QWRGUYRKSA-N 1 3 182.311 1.812 20 30 ADEDHO C=CCC[C@@H](C)N[C@H](C)C[NH2+]C 663512026 409788139 /nfs/dbraw/zinc/78/81/39/409788139.db2.gz DUUICAIKGVBFBD-NXEZZACHSA-N 1 3 170.300 1.539 20 30 ADEDHO C=CCC[C@H](C)N[C@@H](C)C[NH2+]C 663512027 409788433 /nfs/dbraw/zinc/78/84/33/409788433.db2.gz DUUICAIKGVBFBD-UWVGGRQHSA-N 1 3 170.300 1.539 20 30 ADEDHO C=CCC[C@H](C)N[C@H](C)C[NH2+]C 663512029 409790242 /nfs/dbraw/zinc/79/02/42/409790242.db2.gz DUUICAIKGVBFBD-VHSXEESVSA-N 1 3 170.300 1.539 20 30 ADEDHO C=CCCC(C)(C)[NH2+]CCCN 663507085 409790651 /nfs/dbraw/zinc/79/06/51/409790651.db2.gz JVDDRJDWKOKYCI-UHFFFAOYSA-N 1 3 170.300 1.670 20 30 ADEDHO C=CCC[C@@H](C)N[C@@H](C)C[NH2+]C 663512032 409791123 /nfs/dbraw/zinc/79/11/23/409791123.db2.gz DUUICAIKGVBFBD-ZJUUUORDSA-N 1 3 170.300 1.539 20 30 ADEDHO C=CCCN[C@H]1C[NH2+]CC[C@H]1C 665237807 409851680 /nfs/dbraw/zinc/85/16/80/409851680.db2.gz KDHQYKOSNDEHLA-ZJUUUORDSA-N 1 3 168.284 1.150 20 30 ADEDHO C=CCC[NH2+][C@H]1CCNCC[C@H]1C 665237896 409852156 /nfs/dbraw/zinc/85/21/56/409852156.db2.gz LWVRHFBNUWJFSO-MNOVXSKESA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCC[NH2+][C@H](C)C[C@H](C)N 665237842 409852473 /nfs/dbraw/zinc/85/24/73/409852473.db2.gz LABLTKZNFGCULT-DTWKUNHWSA-N 1 3 156.273 1.278 20 30 ADEDHO C=CCCNC1C[C@@H]2CC[C@H](C1)[NH2+]2 665237756 409852596 /nfs/dbraw/zinc/85/25/96/409852596.db2.gz JELVXOPXQGJFAM-ZACCUICWSA-N 1 3 180.295 1.435 20 30 ADEDHO C=CCC[NH2+][C@@H](C)C[C@H](C)N 665237843 409852661 /nfs/dbraw/zinc/85/26/61/409852661.db2.gz LABLTKZNFGCULT-IUCAKERBSA-N 1 3 156.273 1.278 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCNCC[C@@H]1C 665237898 409852916 /nfs/dbraw/zinc/85/29/16/409852916.db2.gz LWVRHFBNUWJFSO-WDEREUQCSA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCC[NH2+][C@@H](C)C[C@@H](C)N 665237841 409852945 /nfs/dbraw/zinc/85/29/45/409852945.db2.gz LABLTKZNFGCULT-BDAKNGLRSA-N 1 3 156.273 1.278 20 30 ADEDHO C=CCCN[C@@H]1C[NH2+]CC[C@@H]1C 665237806 409853304 /nfs/dbraw/zinc/85/33/04/409853304.db2.gz KDHQYKOSNDEHLA-VHSXEESVSA-N 1 3 168.284 1.150 20 30 ADEDHO C=CCC[NH2+][C@@H]1CCNCC[C@H]1C 665237895 409853717 /nfs/dbraw/zinc/85/37/17/409853717.db2.gz LWVRHFBNUWJFSO-GHMZBOCLSA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCC[NH2+][C@H]1CCNCC[C@@H]1C 665237897 409853761 /nfs/dbraw/zinc/85/37/61/409853761.db2.gz LWVRHFBNUWJFSO-QWRGUYRKSA-N 1 3 182.311 1.540 20 30 ADEDHO C=CCC[NH2+][C@H](C)C[C@@H](C)N 665237844 409853954 /nfs/dbraw/zinc/85/39/54/409853954.db2.gz LABLTKZNFGCULT-RKDXNWHRSA-N 1 3 156.273 1.278 20 30 ADEDHO C=CCCN[C@H]1C[NH2+]CC[C@@H]1C 665237805 409854199 /nfs/dbraw/zinc/85/41/99/409854199.db2.gz KDHQYKOSNDEHLA-UWVGGRQHSA-N 1 3 168.284 1.150 20 30 ADEDHO C=CCCN[C@@H]1C[NH2+]CC[C@H]1C 665237804 409854401 /nfs/dbraw/zinc/85/44/01/409854401.db2.gz KDHQYKOSNDEHLA-NXEZZACHSA-N 1 3 168.284 1.150 20 30 ADEDHO C=CC1CCN(CCC[NH2+]C)CC1 379619095 409856729 /nfs/dbraw/zinc/85/67/29/409856729.db2.gz CFJCGPSNJZIDET-UHFFFAOYSA-N 1 3 182.311 1.494 20 30 ADEDHO C=CC1CC[NH+](CCCNC)CC1 379619095 409856734 /nfs/dbraw/zinc/85/67/34/409856734.db2.gz CFJCGPSNJZIDET-UHFFFAOYSA-N 1 3 182.311 1.494 20 30 ADEDHO C=CC[C@@H](C)[C@@H](C)[NH2+][C@H]1CCNC1 665243573 409862009 /nfs/dbraw/zinc/86/20/09/409862009.db2.gz MZQYDZWPCNNVJW-MXWKQRLJSA-N 1 3 182.311 1.539 20 30 ADEDHO C=CC[C@@H](C)[C@H](C)[NH2+][C@H]1CCNC1 665243575 409862501 /nfs/dbraw/zinc/86/25/01/409862501.db2.gz MZQYDZWPCNNVJW-VWYCJHECSA-N 1 3 182.311 1.539 20 30 ADEDHO C=CCC[C@@H](CC)N[C@H](C)C[NH2+]C 665296108 409871792 /nfs/dbraw/zinc/87/17/92/409871792.db2.gz MVAFAFAABWSRJS-GHMZBOCLSA-N 1 3 184.327 1.929 20 30 ADEDHO C=CCC[C@H](CC)N[C@@H](C)C[NH2+]C 665296110 409872536 /nfs/dbraw/zinc/87/25/36/409872536.db2.gz MVAFAFAABWSRJS-QWRGUYRKSA-N 1 3 184.327 1.929 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)N[C@@H](C)C[NH2+]C 665296094 409872550 /nfs/dbraw/zinc/87/25/50/409872550.db2.gz MSGKDFBFJMCQOZ-GARJFASQSA-N 1 3 184.327 1.785 20 30 ADEDHO C=CCC[C@@H](N[C@H](C)C[NH2+]C)C1CC1 665296477 409872655 /nfs/dbraw/zinc/87/26/55/409872655.db2.gz SYOVFLCXCYERNP-ZYHUDNBSSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CCC[C@H](CC)N[C@H](C)C[NH2+]C 665296109 409872949 /nfs/dbraw/zinc/87/29/49/409872949.db2.gz MVAFAFAABWSRJS-MNOVXSKESA-N 1 3 184.327 1.929 20 30 ADEDHO C=CCC[C@@H](CC)N[C@@H](C)C[NH2+]C 665296111 409872997 /nfs/dbraw/zinc/87/29/97/409872997.db2.gz MVAFAFAABWSRJS-WDEREUQCSA-N 1 3 184.327 1.929 20 30 ADEDHO C=CCC[C@H](N[C@@H](C)C[NH2+]C)C1CC1 665296475 409873055 /nfs/dbraw/zinc/87/30/55/409873055.db2.gz SYOVFLCXCYERNP-JQWIXIFHSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CCC[C@H](N[C@H](C)C[NH2+]C)C1CC1 665296476 409874298 /nfs/dbraw/zinc/87/42/98/409874298.db2.gz SYOVFLCXCYERNP-PWSUYJOCSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CCC[C@@H](N[C@@H](C)C[NH2+]C)C1CC1 665296474 409873516 /nfs/dbraw/zinc/87/35/16/409873516.db2.gz SYOVFLCXCYERNP-CMPLNLGQSA-N 1 3 196.338 1.929 20 30 ADEDHO C=CC[C@H](C)[C@H](C)N[C@H](C)C[NH2+]C 665296092 409873536 /nfs/dbraw/zinc/87/35/36/409873536.db2.gz MSGKDFBFJMCQOZ-AXFHLTTASA-N 1 3 184.327 1.785 20 30 ADEDHO C=CC[C@H](C)[C@@H](C)N[C@H](C)C[NH2+]C 665296095 409873850 /nfs/dbraw/zinc/87/38/50/409873850.db2.gz MSGKDFBFJMCQOZ-HBNTYKKESA-N 1 3 184.327 1.785 20 30 ADEDHO C=CC[C@H](C)[C@H](C)N[C@@H](C)C[NH2+]C 665296093 409874455 /nfs/dbraw/zinc/87/44/55/409874455.db2.gz MSGKDFBFJMCQOZ-DCAQKATOSA-N 1 3 184.327 1.785 20 30 ADEDHO C=CC(C)(C)C[NH2+][C@H]1CCC[C@H]1CN 385068434 409924382 /nfs/dbraw/zinc/92/43/82/409924382.db2.gz VWCMRBVLGMRISF-QWRGUYRKSA-N 1 3 196.338 1.916 20 30 ADEDHO C=CC(C)(C)C[NH2+][C@@H]1CCC[C@@H]1CN 385068430 409924590 /nfs/dbraw/zinc/92/45/90/409924590.db2.gz VWCMRBVLGMRISF-GHMZBOCLSA-N 1 3 196.338 1.916 20 30 ADEDHO C=CC(C)(C)C[NH2+][C@@H]1CCC[C@H]1CN 385068435 409924761 /nfs/dbraw/zinc/92/47/61/409924761.db2.gz VWCMRBVLGMRISF-WDEREUQCSA-N 1 3 196.338 1.916 20 30 ADEDHO C=CC(C)(C)C[NH2+][C@H]1CCC[C@@H]1CN 385068432 409925826 /nfs/dbraw/zinc/92/58/26/409925826.db2.gz VWCMRBVLGMRISF-MNOVXSKESA-N 1 3 196.338 1.916 20 30 ADEDHO C=C(C)CC[NH2+][C@@H]1CCC[C@H]1CN 386963440 409940119 /nfs/dbraw/zinc/94/01/19/409940119.db2.gz ZPCQJBVTWACKSN-WDEREUQCSA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(C)CC[NH2+][C@H]1CCC[C@@H]1CN 386963437 409940296 /nfs/dbraw/zinc/94/02/96/409940296.db2.gz ZPCQJBVTWACKSN-MNOVXSKESA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(C)CC[NH2+][C@@H]1CCC[C@@H]1CN 386963435 409941431 /nfs/dbraw/zinc/94/14/31/409941431.db2.gz ZPCQJBVTWACKSN-GHMZBOCLSA-N 1 3 182.311 1.670 20 30 ADEDHO C=C(C)CC[NH2+][C@H]1CCC[C@H]1CN 386963438 409941446 /nfs/dbraw/zinc/94/14/46/409941446.db2.gz ZPCQJBVTWACKSN-QWRGUYRKSA-N 1 3 182.311 1.670 20 30 ADEDHO C=CCCC[NH2+][C@H]1CCC[C@H]1CN 388654518 409960380 /nfs/dbraw/zinc/96/03/80/409960380.db2.gz STPFULMQMHLNCV-QWRGUYRKSA-N 1 3 182.311 1.670 20 30 ADEDHO C=CCCC[NH2+][C@H]1CCC[C@@H]1CN 388654487 409960729 /nfs/dbraw/zinc/96/07/29/409960729.db2.gz STPFULMQMHLNCV-MNOVXSKESA-N 1 3 182.311 1.670 20 30 ADEDHO C=CCCC[NH2+][C@@H]1CCC[C@@H]1CN 388654484 409960825 /nfs/dbraw/zinc/96/08/25/409960825.db2.gz STPFULMQMHLNCV-GHMZBOCLSA-N 1 3 182.311 1.670 20 30 ADEDHO C=CCCC[NH2+][C@@H]1CCC[C@H]1CN 388654522 409961147 /nfs/dbraw/zinc/96/11/47/409961147.db2.gz STPFULMQMHLNCV-WDEREUQCSA-N 1 3 182.311 1.670 20 30 ADEDHO C=CC[N@@H+](C1CCNCC1)C1CC1 388818179 409963449 /nfs/dbraw/zinc/96/34/49/409963449.db2.gz HXAVMYRDCJMHFX-UHFFFAOYSA-N 1 3 180.295 1.389 20 30 ADEDHO C=CC[N@H+](C1CCNCC1)C1CC1 388818179 409963454 /nfs/dbraw/zinc/96/34/54/409963454.db2.gz HXAVMYRDCJMHFX-UHFFFAOYSA-N 1 3 180.295 1.389 20 30 ADEDHO C=CCCCN1CC[C@@]2(CC[NH2+]C2)C1 388933904 409965225 /nfs/dbraw/zinc/96/52/25/409965225.db2.gz VAOPKJBNOASHOX-GFCCVEGCSA-N 1 3 194.322 1.638 20 30 ADEDHO C=CCCCN1CC[C@]2(CC[NH2+]C2)C1 388933906 409966723 /nfs/dbraw/zinc/96/67/23/409966723.db2.gz VAOPKJBNOASHOX-LBPRGKRZSA-N 1 3 194.322 1.638 20 30 ADEDHO C=CCCN(C1CC[NH2+]CC1)C1CC1 389890489 409974383 /nfs/dbraw/zinc/97/43/83/409974383.db2.gz VPXPRXPUBNTLGW-UHFFFAOYSA-N 1 3 194.322 1.779 20 30 ADEDHO C=CCC[N@@H+]1C[C@H](CN)[C@H](C)C[C@@H]1C 397309512 410013548 /nfs/dbraw/zinc/01/35/48/410013548.db2.gz ODOUOYLZFKPSDT-WOPDTQHZSA-N 1 3 196.338 1.868 20 30 ADEDHO C=CCC[N@H+]1C[C@H](CN)[C@H](C)C[C@@H]1C 397309512 410013553 /nfs/dbraw/zinc/01/35/53/410013553.db2.gz ODOUOYLZFKPSDT-WOPDTQHZSA-N 1 3 196.338 1.868 20 30 ADEDHO C=CCC[N@@H+]1C[C@H](CN)[C@@H](C)C[C@@H]1C 397309506 410013680 /nfs/dbraw/zinc/01/36/80/410013680.db2.gz ODOUOYLZFKPSDT-SRVKXCTJSA-N 1 3 196.338 1.868 20 30 ADEDHO C=CCC[N@H+]1C[C@H](CN)[C@@H](C)C[C@@H]1C 397309506 410013686 /nfs/dbraw/zinc/01/36/86/410013686.db2.gz ODOUOYLZFKPSDT-SRVKXCTJSA-N 1 3 196.338 1.868 20 30 ADEDHO C=CCC[N@@H+]1C[C@H](CN)[C@H](C)C[C@H]1C 397309510 410013738 /nfs/dbraw/zinc/01/37/38/410013738.db2.gz ODOUOYLZFKPSDT-UTUOFQBUSA-N 1 3 196.338 1.868 20 30 ADEDHO C=CCC[N@H+]1C[C@H](CN)[C@H](C)C[C@H]1C 397309510 410013741 /nfs/dbraw/zinc/01/37/41/410013741.db2.gz ODOUOYLZFKPSDT-UTUOFQBUSA-N 1 3 196.338 1.868 20 30 ADEDHO C=CCC[N@@H+]1C[C@H](CN)[C@@H](C)C[C@H]1C 397309508 410013797 /nfs/dbraw/zinc/01/37/97/410013797.db2.gz ODOUOYLZFKPSDT-TUAOUCFPSA-N 1 3 196.338 1.868 20 30 ADEDHO C=CCC[N@H+]1C[C@H](CN)[C@@H](C)C[C@H]1C 397309508 410013806 /nfs/dbraw/zinc/01/38/06/410013806.db2.gz ODOUOYLZFKPSDT-TUAOUCFPSA-N 1 3 196.338 1.868 20 30 ADEDHO C=CCN1CCC[C@@H](C)[C@H]1CC[NH3+] 404397012 410041888 /nfs/dbraw/zinc/04/18/88/410041888.db2.gz PEJIJVVWVCUMMW-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CC[N@H+]1CCC[C@@H](C)[C@H]1CCN 404397012 410041892 /nfs/dbraw/zinc/04/18/92/410041892.db2.gz PEJIJVVWVCUMMW-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CC[N@@H+]1CCC[C@@H](C)[C@H]1CCN 404397012 410041897 /nfs/dbraw/zinc/04/18/97/410041897.db2.gz PEJIJVVWVCUMMW-GHMZBOCLSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCN1CCC[C@@H](C)[C@@H]1CC[NH3+] 404397014 410042185 /nfs/dbraw/zinc/04/21/85/410042185.db2.gz PEJIJVVWVCUMMW-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CC[N@H+]1CCC[C@@H](C)[C@@H]1CCN 404397014 410042188 /nfs/dbraw/zinc/04/21/88/410042188.db2.gz PEJIJVVWVCUMMW-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CC[N@@H+]1CCC[C@@H](C)[C@@H]1CCN 404397014 410042190 /nfs/dbraw/zinc/04/21/90/410042190.db2.gz PEJIJVVWVCUMMW-MNOVXSKESA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCN1CCC[C@H](C)[C@@H]1CC[NH3+] 404397375 410042289 /nfs/dbraw/zinc/04/22/89/410042289.db2.gz PEJIJVVWVCUMMW-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CC[N@H+]1CCC[C@H](C)[C@@H]1CCN 404397375 410042295 /nfs/dbraw/zinc/04/22/95/410042295.db2.gz PEJIJVVWVCUMMW-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CC[N@@H+]1CCC[C@H](C)[C@@H]1CCN 404397375 410042299 /nfs/dbraw/zinc/04/22/99/410042299.db2.gz PEJIJVVWVCUMMW-QWRGUYRKSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCN1CCC[C@H](C)[C@H]1CC[NH3+] 404397376 410042589 /nfs/dbraw/zinc/04/25/89/410042589.db2.gz PEJIJVVWVCUMMW-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CC[N@H+]1CCC[C@H](C)[C@H]1CCN 404397376 410042595 /nfs/dbraw/zinc/04/25/95/410042595.db2.gz PEJIJVVWVCUMMW-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CC[N@@H+]1CCC[C@H](C)[C@H]1CCN 404397376 410042600 /nfs/dbraw/zinc/04/26/00/410042600.db2.gz PEJIJVVWVCUMMW-WDEREUQCSA-N 1 3 182.311 1.622 20 30 ADEDHO C=CCCCCN1C[C@H]2C[NH2+]C[C@@H]2C1 649253122 410179233 /nfs/dbraw/zinc/17/92/33/410179233.db2.gz OMYMTMSJXCISDT-VXGBXAGGSA-N 1 3 194.322 1.494 20 30 ADEDHO C=CCCCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 649253121 410180173 /nfs/dbraw/zinc/18/01/73/410180173.db2.gz OMYMTMSJXCISDT-TXEJJXNPSA-N 1 3 194.322 1.494 20 30 ADEDHO C=CCCCCN1C[C@@H]2C[NH2+]C[C@H]2C1 649253120 410181065 /nfs/dbraw/zinc/18/10/65/410181065.db2.gz OMYMTMSJXCISDT-RYUDHWBXSA-N 1 3 194.322 1.494 20 30 ADEDHO C=CCCN1C[C@H]2[C@H]([NH+](C)C)[C@H]2C1 931281183 631122150 /nfs/dbraw/zinc/12/21/50/631122150.db2.gz PVJZDINATPKKBB-URLYPYJESA-N 1 3 180.295 1.054 20 30 ADEDHO C=CC[C@H](C)N[C@@H]1CCC[NH2+][C@@H]1C 396615266 1224335510 /nfs/dbraw/zinc/33/55/10/1224335510.db2.gz GYGMDIXXFPNXQD-HBNTYKKESA-N 1 3 182.311 1.681 20 30 ADEDHO C=CC[C@H](C)N[C@@H]1CCC[NH2+][C@H]1C 396615265 1224335660 /nfs/dbraw/zinc/33/56/60/1224335660.db2.gz GYGMDIXXFPNXQD-GARJFASQSA-N 1 3 182.311 1.681 20 30 ADEDHO C=CC[C@H](C)N[C@H]1CCC[NH2+][C@@H]1C 396615263 1224336030 /nfs/dbraw/zinc/33/60/30/1224336030.db2.gz GYGMDIXXFPNXQD-AXFHLTTASA-N 1 3 182.311 1.681 20 30 ADEDHO C=CC[C@H](C)N[C@H]1CCC[NH2+][C@H]1C 396615264 1224336248 /nfs/dbraw/zinc/33/62/48/1224336248.db2.gz GYGMDIXXFPNXQD-DCAQKATOSA-N 1 3 182.311 1.681 20 30 ADEDHO CC#CCC[NH2+][C@@H]1C[C@@H](N)C12CCC2 405394776 1224344157 /nfs/dbraw/zinc/34/41/57/1224344157.db2.gz HUYUMKBUIYZPIW-GHMZBOCLSA-N 1 3 192.306 1.259 20 30 ADEDHO CC#CCCN[C@@H]1C[C@@H]([NH3+])C12CCC2 405394776 1224344167 /nfs/dbraw/zinc/34/41/67/1224344167.db2.gz HUYUMKBUIYZPIW-GHMZBOCLSA-N 1 3 192.306 1.259 20 30 ADEDHO C=C(C)CN[C@@H]1C[C@@H]([NH3+])C1(C)C 405400157 1224344257 /nfs/dbraw/zinc/34/42/57/1224344257.db2.gz PSAAWWUJBHSZNV-RKDXNWHRSA-N 1 3 168.284 1.278 20 30 ADEDHO CC#CCC[NH2+][C@H]1C[C@H](N)C12CCC2 405394778 1224344350 /nfs/dbraw/zinc/34/43/50/1224344350.db2.gz HUYUMKBUIYZPIW-QWRGUYRKSA-N 1 3 192.306 1.259 20 30 ADEDHO CC#CCCN[C@H]1C[C@H]([NH3+])C12CCC2 405394778 1224344360 /nfs/dbraw/zinc/34/43/60/1224344360.db2.gz HUYUMKBUIYZPIW-QWRGUYRKSA-N 1 3 192.306 1.259 20 30 ADEDHO C=C(C)CN[C@H]1C[C@@H]([NH3+])C1(C)C 405400150 1224344383 /nfs/dbraw/zinc/34/43/83/1224344383.db2.gz PSAAWWUJBHSZNV-BDAKNGLRSA-N 1 3 168.284 1.278 20 30 ADEDHO C=C(C)C[NH2+][C@H]1C[C@@H](N)C1(C)C 405400150 1224344393 /nfs/dbraw/zinc/34/43/93/1224344393.db2.gz PSAAWWUJBHSZNV-BDAKNGLRSA-N 1 3 168.284 1.278 20 30 ADEDHO C=C(C)CN[C@@H]1C[C@H]([NH3+])C1(C)C 405400152 1224344408 /nfs/dbraw/zinc/34/44/08/1224344408.db2.gz PSAAWWUJBHSZNV-DTWKUNHWSA-N 1 3 168.284 1.278 20 30 ADEDHO C=C(C)C[NH2+][C@@H]1C[C@H](N)C1(C)C 405400152 1224344420 /nfs/dbraw/zinc/34/44/20/1224344420.db2.gz PSAAWWUJBHSZNV-DTWKUNHWSA-N 1 3 168.284 1.278 20 30 ADEDHO C=C(C)C[NH2+][C@@H]1C[C@@H](N)C1(C)C 405400157 1224344267 /nfs/dbraw/zinc/34/42/67/1224344267.db2.gz PSAAWWUJBHSZNV-RKDXNWHRSA-N 1 3 168.284 1.278 20 30 ADEDHO CC#CCC[NH2+][C@H]1C[C@@H](N)C12CCC2 405394777 1224344443 /nfs/dbraw/zinc/34/44/43/1224344443.db2.gz HUYUMKBUIYZPIW-MNOVXSKESA-N 1 3 192.306 1.259 20 30 ADEDHO CC#CCCN[C@H]1C[C@@H]([NH3+])C12CCC2 405394777 1224344454 /nfs/dbraw/zinc/34/44/54/1224344454.db2.gz HUYUMKBUIYZPIW-MNOVXSKESA-N 1 3 192.306 1.259 20 30 ADEDHO C=C(C)CN[C@H]1C[C@H]([NH3+])C1(C)C 405400155 1224344498 /nfs/dbraw/zinc/34/44/98/1224344498.db2.gz PSAAWWUJBHSZNV-IUCAKERBSA-N 1 3 168.284 1.278 20 30 ADEDHO C=C(C)C[NH2+][C@H]1C[C@H](N)C1(C)C 405400155 1224344509 /nfs/dbraw/zinc/34/45/09/1224344509.db2.gz PSAAWWUJBHSZNV-IUCAKERBSA-N 1 3 168.284 1.278 20 30 ADEDHO CC#CCC[NH2+][C@@H]1C[C@H](N)C12CCC2 405394779 1224344551 /nfs/dbraw/zinc/34/45/51/1224344551.db2.gz HUYUMKBUIYZPIW-WDEREUQCSA-N 1 3 192.306 1.259 20 30 ADEDHO CC#CCCN[C@@H]1C[C@H]([NH3+])C12CCC2 405394779 1224344560 /nfs/dbraw/zinc/34/45/60/1224344560.db2.gz HUYUMKBUIYZPIW-WDEREUQCSA-N 1 3 192.306 1.259 20 30 ADEDHO