smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH+]1CCC(NC(=O)C(=O)N2CC[C@@H](N3CCN(C(C)C)CC3)C2)CC1 ZINC000582682737 1186607737 /nfs/dbraw/zinc/60/77/37/1186607737.db2.gz DWZAQHXTZIKKIG-LJQANCHMSA-N 1 3 391.560 0.380 20 30 GCEDHO C[NH+]=C(NCCNS(=O)(=O)c1cccnc1)N1CC[C@H](N2CCCCC2)C1 ZINC000261790101 1193941390 /nfs/dbraw/zinc/94/13/90/1193941390.db2.gz KWYQQGGVUQNECX-INIZCTEOSA-N 1 3 394.545 0.496 20 30 GCEDHO C[C@@H](NC(=O)C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1)[C@H]1CCC[NH2+]C1 ZINC000419867768 1194126878 /nfs/dbraw/zinc/12/68/78/1194126878.db2.gz BAOZBHWZCRYVNC-APWZRJJASA-N 1 3 385.512 0.953 20 30 GCEDHO C#CC(C)(C)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001182639113 1205877769 /nfs/dbraw/zinc/87/77/69/1205877769.db2.gz YDQLUDMSILLAAX-DNCCFGNJSA-N 1 3 383.533 0.941 20 30 GCEDHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2C[C@@H]2C#N)[C@@H](O)OC(C)(C)C)C1 ZINC001186985503 1205952437 /nfs/dbraw/zinc/95/24/37/1205952437.db2.gz NKOVMNHJTLPEOR-QTMLKOJVSA-N 1 3 382.505 0.442 20 30 GCEDHO C=CC[NH+]1CCC(NC(=O)C(=O)N2CC[C@H](N3CCN(C(C)C)CC3)C2)CC1 ZINC000582682731 1186607990 /nfs/dbraw/zinc/60/79/90/1186607990.db2.gz DWZAQHXTZIKKIG-IBGZPJMESA-N 1 3 391.560 0.380 20 30 GCEDHO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CC[C@@H](N2CCCCC2)C1 ZINC000261719342 1193781919 /nfs/dbraw/zinc/78/19/19/1193781919.db2.gz WLNUYKUQCYROTN-QGZVFWFLSA-N 1 3 385.578 0.794 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1C[C@@H]2CC[NH2+]C[C@@H]2C1 ZINC000423076075 1194727704 /nfs/dbraw/zinc/72/77/04/1194727704.db2.gz QCVHVCHEMFOUQY-RBUKOAKNSA-N 1 3 383.496 0.516 20 30 GCEDHO C[C@H]1CCN(C(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)C[C@@H]1C[NH3+] ZINC000423075568 1194727869 /nfs/dbraw/zinc/72/78/69/1194727869.db2.gz OSWPBRQZMWPWFA-LPHOPBHVSA-N 1 3 385.512 0.892 20 30 GCEDHO CS(=O)(=O)N1CC[C@H](CNC(=[NH2+])NC2CCN(Cc3ccccc3)CC2)C1 ZINC000261913500 1194835301 /nfs/dbraw/zinc/83/53/01/1194835301.db2.gz UAERVQOOXPEYNN-QGZVFWFLSA-N 1 3 393.557 0.837 20 30 GCEDHO COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000330151235 1196256026 /nfs/dbraw/zinc/25/60/26/1196256026.db2.gz LHYDNIBUAMVZFB-SJORKVTESA-N 1 3 381.521 0.250 20 30 GCEDHO COCC[N@H+]1CCC[C@@H]1CNC(=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000330151235 1196256028 /nfs/dbraw/zinc/25/60/28/1196256028.db2.gz LHYDNIBUAMVZFB-SJORKVTESA-N 1 3 381.521 0.250 20 30 GCEDHO C[C@H](CNC1=[NH+]C[C@@H]2CN(C(=O)OC(C)(C)C)CCN12)CN1CCN(C)CC1 ZINC000133894333 1197384484 /nfs/dbraw/zinc/38/44/84/1197384484.db2.gz LIOSSUVNBSZWNO-IAGOWNOFSA-N 1 3 394.564 0.750 20 30 GCEDHO C=CCOCCN[C@@H]1CN(C(=O)[C@H]2CC[N@H+](C)[C@@H]2CC)C[C@@H]1n1ccnn1 ZINC001129850202 1205520952 /nfs/dbraw/zinc/52/09/52/1205520952.db2.gz RIYNONGBHZMLIJ-MLHJIOFPSA-N 1 3 376.505 0.553 20 30 GCEDHO C=CCOCCN[C@@H]1CN(C(=O)[C@H]2CC[N@@H+](C)[C@@H]2CC)C[C@@H]1n1ccnn1 ZINC001129850202 1205520953 /nfs/dbraw/zinc/52/09/53/1205520953.db2.gz RIYNONGBHZMLIJ-MLHJIOFPSA-N 1 3 376.505 0.553 20 30 GCEDHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C(C)(C)C#N)[C@H](O)OC(C)(C)C)C1 ZINC001143405145 1185975427 /nfs/dbraw/zinc/97/54/27/1185975427.db2.gz UFJKEZPBBHSIRM-WNZSCWOMSA-N 1 3 384.521 0.832 20 30 GCEDHO C[C@@H](NC(=O)C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1)[C@@H]1CCC[NH2+]C1 ZINC000419867782 1194126920 /nfs/dbraw/zinc/12/69/20/1194126920.db2.gz BAOZBHWZCRYVNC-VQIMIIECSA-N 1 3 385.512 0.953 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCC[C@H]1CCC[NH2+]C1 ZINC000419980820 1194151918 /nfs/dbraw/zinc/15/19/18/1194151918.db2.gz RKMHYEWZYUMDKM-GOSISDBHSA-N 1 3 385.512 0.954 20 30 GCEDHO CS(=O)(=O)N1CC[C@@H](CNC(=[NH2+])NC2CCN(Cc3ccccc3)CC2)C1 ZINC000261913498 1194835147 /nfs/dbraw/zinc/83/51/47/1194835147.db2.gz UAERVQOOXPEYNN-KRWDZBQOSA-N 1 3 393.557 0.837 20 30 GCEDHO N#Cc1ccsc1N1CC[C@H]([NH2+]CCCCN2CCN(CCO)CC2)C1=O ZINC000434874578 1194874581 /nfs/dbraw/zinc/87/45/81/1194874581.db2.gz QCIQEVSZGHFNNM-KRWDZBQOSA-N 1 3 391.541 0.705 20 30 GCEDHO C=CCN1CCC(NC(=O)C(=O)NC2CC[NH+]([C@H]3CCCC[C@H]3O)CC2)CC1 ZINC000563906280 1196450538 /nfs/dbraw/zinc/45/05/38/1196450538.db2.gz RTSWDPDHAUBCTB-RBUKOAKNSA-N 1 3 392.544 0.637 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@@]2(CCC[NH2+]2)C1 ZINC000423078917 1199463567 /nfs/dbraw/zinc/46/35/67/1199463567.db2.gz WVSBEYINIZRXHW-NRFANRHFSA-N 1 3 383.496 0.803 20 30 GCEDHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2C[C@@H]2C#N)[C@H](O)OC(C)(C)C)C1 ZINC001186985495 1205952677 /nfs/dbraw/zinc/95/26/77/1205952677.db2.gz NKOVMNHJTLPEOR-IPWKSRHNSA-N 1 3 382.505 0.442 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCC1(C)CC[NH2+]CC1 ZINC000420098983 1194177459 /nfs/dbraw/zinc/17/74/59/1194177459.db2.gz DRJUAYDTHKJIJD-UHFFFAOYSA-N 1 3 385.512 0.954 20 30 GCEDHO C=CCN(CCOC)C(=O)C(=O)NCC1(N)CC[NH+](Cc2ccccc2)CC1 ZINC000420205090 1194204692 /nfs/dbraw/zinc/20/46/92/1194204692.db2.gz NIJAUKLILNYMDA-UHFFFAOYSA-N 1 3 388.512 0.757 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CCCO[C@H](C[NH3+])C1 ZINC000423071641 1194724362 /nfs/dbraw/zinc/72/43/62/1194724362.db2.gz GAFSCNLDWQNRIS-GOSISDBHSA-N 1 3 387.484 0.025 20 30 GCEDHO C[C@@H]1CCN(C(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)C[C@@H]1C[NH3+] ZINC000423075567 1194727778 /nfs/dbraw/zinc/72/77/78/1194727778.db2.gz OSWPBRQZMWPWFA-APWZRJJASA-N 1 3 385.512 0.892 20 30 GCEDHO C=C(C)C[NH2+]C[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@H]2CN(C)C[C@@H](C)O2)n1 ZINC001130221071 1205537904 /nfs/dbraw/zinc/53/79/04/1205537904.db2.gz SHTVCEMYFYETKE-FXUDXRNXSA-N 1 3 392.504 0.178 20 30 GCEDHO C=C(C)C[NH2+]C[C@@H]1OCC[C@@H]1c1nnc(CNC(=O)[C@H]2CN(C)C[C@@H](C)O2)[nH]1 ZINC001130221071 1205537906 /nfs/dbraw/zinc/53/79/06/1205537906.db2.gz SHTVCEMYFYETKE-FXUDXRNXSA-N 1 3 392.504 0.178 20 30 GCEDHO CCN1CCC[C@H]1CNC(=[NH2+])NCC1CCN(S(=O)(=O)C(F)F)CC1 ZINC000178576373 638612841 /nfs/dbraw/zinc/61/28/41/638612841.db2.gz SCTITRGQGXMTQQ-ZDUSSCGKSA-N 1 3 381.493 0.639 20 30 GCEDHO C=C(C)C[NH+]1CCC(NC(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)CC1 ZINC000139058775 1184230403 /nfs/dbraw/zinc/23/04/03/1184230403.db2.gz AYHOLINMHSQBQK-SFHVURJKSA-N 1 3 377.533 0.975 20 30 GCEDHO Cc1nc2n(n1)C[C@H](NC(=O)NC1CC[NH+](C3CCN(C)CC3)CC1)CC2 ZINC000328852986 1185975535 /nfs/dbraw/zinc/97/55/35/1185975535.db2.gz JBDGPYSJEQYRCW-MRXNPFEDSA-N 1 3 375.521 0.964 20 30 GCEDHO CC[N@@H+]1CCC[C@@H]1CN(CCN(C)C)C(=O)C(=O)Nc1ccn(CCC#N)n1 ZINC000124665429 1186800171 /nfs/dbraw/zinc/80/01/71/1186800171.db2.gz BQZQHAXKAODGKB-MRXNPFEDSA-N 1 3 389.504 0.610 20 30 GCEDHO CC[N@H+]1CCC[C@@H]1CN(CCN(C)C)C(=O)C(=O)Nc1ccn(CCC#N)n1 ZINC000124665429 1186800172 /nfs/dbraw/zinc/80/01/72/1186800172.db2.gz BQZQHAXKAODGKB-MRXNPFEDSA-N 1 3 389.504 0.610 20 30 GCEDHO C#CCN1CCC(C(=O)NCC(C)CNC(=O)C2CC[NH+](CC#C)CC2)CC1 ZINC000294157192 1188029483 /nfs/dbraw/zinc/02/94/83/1188029483.db2.gz MVLHILCCHBAGLS-UHFFFAOYSA-N 1 3 386.540 0.545 20 30 GCEDHO C[NH+]=C(NCC1(N(C)C)CCCCC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261768098 1193885767 /nfs/dbraw/zinc/88/57/67/1193885767.db2.gz OYFIHOPMOQTHRG-UHFFFAOYSA-N 1 3 375.521 0.909 20 30 GCEDHO C[C@@H]1CCN(C(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)C[C@H]1C[NH3+] ZINC000423075570 1194727609 /nfs/dbraw/zinc/72/76/09/1194727609.db2.gz OSWPBRQZMWPWFA-VQIMIIECSA-N 1 3 385.512 0.892 20 30 GCEDHO COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000330151234 1196256215 /nfs/dbraw/zinc/25/62/15/1196256215.db2.gz LHYDNIBUAMVZFB-IAGOWNOFSA-N 1 3 381.521 0.250 20 30 GCEDHO COCC[N@H+]1CCC[C@@H]1CNC(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000330151234 1196256218 /nfs/dbraw/zinc/25/62/18/1196256218.db2.gz LHYDNIBUAMVZFB-IAGOWNOFSA-N 1 3 381.521 0.250 20 30 GCEDHO CC#CC[NH2+]C[C@@H]1CC[C@H](c2n[n-]c(CNC(=O)[C@H]3CC[N@H+](C)[C@@H]3CC)n2)O1 ZINC001130782961 1205569940 /nfs/dbraw/zinc/56/99/40/1205569940.db2.gz HKBUMWQDLZXRQY-MWDXBVQZSA-N 1 3 388.516 0.984 20 30 GCEDHO CC#CC[NH2+]C[C@@H]1CC[C@H](c2n[n-]c(CNC(=O)[C@H]3CC[N@@H+](C)[C@@H]3CC)n2)O1 ZINC001130782961 1205569943 /nfs/dbraw/zinc/56/99/43/1205569943.db2.gz HKBUMWQDLZXRQY-MWDXBVQZSA-N 1 3 388.516 0.984 20 30 GCEDHO CN(C)CCN1c2ccccc2C(=NNC(=S)NCCC[NH+](C)C)C1=O ZINC000807971877 1205594832 /nfs/dbraw/zinc/59/48/32/1205594832.db2.gz DPDPUVPZBRTWHG-UHFFFAOYSA-N 1 3 376.530 0.715 20 30 GCEDHO N#CCC1(CNC(=O)C(=O)NCC2(N)CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000418829831 1192659005 /nfs/dbraw/zinc/65/90/05/1192659005.db2.gz NTMGVERUTWUMTC-UHFFFAOYSA-N 1 3 383.496 0.906 20 30 GCEDHO C[C@H](NC(=O)C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1)[C@H]1CCC[NH2+]C1 ZINC000419867775 1194126945 /nfs/dbraw/zinc/12/69/45/1194126945.db2.gz BAOZBHWZCRYVNC-LPHOPBHVSA-N 1 3 385.512 0.953 20 30 GCEDHO C=CCN1CCC(NC(=O)NCC2(N3CCOCC3)CC[NH+](C)CC2)CC1 ZINC000515001113 1194936563 /nfs/dbraw/zinc/93/65/63/1194936563.db2.gz FBOYADSNOPAZNV-UHFFFAOYSA-N 1 3 379.549 0.733 20 30 GCEDHO CCOc1ccc(C#N)cc1NC(=O)C(=O)N(CCN(C)C)CC[NH+](C)C ZINC000525882740 1196720829 /nfs/dbraw/zinc/72/08/29/1196720829.db2.gz BEVMIFDYZRFMLZ-UHFFFAOYSA-N 1 3 375.473 0.847 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@]2(CCC[NH2+]2)C1 ZINC000423078919 1199465284 /nfs/dbraw/zinc/46/52/84/1199465284.db2.gz WVSBEYINIZRXHW-OAQYLSRUSA-N 1 3 383.496 0.803 20 30 GCEDHO N#Cc1ccccc1OC[C@H](O)CN1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000923327297 1200951793 /nfs/dbraw/zinc/95/17/93/1200951793.db2.gz CMLCNABHIMLBAY-QRQLOZEOSA-N 1 3 386.496 0.878 20 30 GCEDHO C=CCNC(=O)CN[C@@H]1CCO[C@H]1C1CCN(C(=O)[C@@H]2CC[N@H+](C)[C@@H]2C)CC1 ZINC001131500332 1205613470 /nfs/dbraw/zinc/61/34/70/1205613470.db2.gz SDCJTKGSUHXJDQ-UIXUWTQFSA-N 1 3 392.544 0.615 20 30 GCEDHO C=CCNC(=O)CN[C@@H]1CCO[C@H]1C1CCN(C(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)CC1 ZINC001131500332 1205613472 /nfs/dbraw/zinc/61/34/72/1205613472.db2.gz SDCJTKGSUHXJDQ-UIXUWTQFSA-N 1 3 392.544 0.615 20 30 GCEDHO C#CC(C)(C)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001182639114 1205877826 /nfs/dbraw/zinc/87/78/26/1205877826.db2.gz YDQLUDMSILLAAX-FDPKGLCPSA-N 1 3 383.533 0.941 20 30 GCEDHO CCN1CCC[C@H]1CNC(=[NH2+])NCc1nn(C)cc1I ZINC000263074461 639144337 /nfs/dbraw/zinc/14/43/37/639144337.db2.gz HAYOGEJXQYZAGF-JTQLQIEISA-N 1 3 390.273 0.913 20 30 GCEDHO C=C(C)CN1CCC(NC(NCC2CCN(S(C)(=O)=O)CC2)=[NH+]C)CC1 ZINC000261690478 1192881226 /nfs/dbraw/zinc/88/12/26/1192881226.db2.gz RUHHVHNYYBVMTN-UHFFFAOYSA-N 1 3 385.578 0.864 20 30 GCEDHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C(C)(C)C#N)[C@@H](O)OC(C)(C)C)C1 ZINC001143405132 1185977189 /nfs/dbraw/zinc/97/71/89/1185977189.db2.gz UFJKEZPBBHSIRM-BWJWTDLKSA-N 1 3 384.521 0.832 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N[C@@H]1CC[C@H]2C[NH2+]C[C@H]2C1 ZINC000420221346 1194209582 /nfs/dbraw/zinc/20/95/82/1194209582.db2.gz ZDOYXRGHNWSOSB-XUVXKRRUSA-N 1 3 397.523 0.953 20 30 GCEDHO C[NH+]=C(NC[C@]1(N(C)C)CCC[C@@H](C)C1)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261858053 1194452458 /nfs/dbraw/zinc/45/24/58/1194452458.db2.gz YAEKCAWLFRUIJQ-UZLBHIALSA-N 1 3 380.581 0.954 20 30 GCEDHO C[NH2+]CC1CCN(C(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)CC1 ZINC000423073306 1194724356 /nfs/dbraw/zinc/72/43/56/1194724356.db2.gz INOFEPNSWIZVCR-UHFFFAOYSA-N 1 3 385.512 0.906 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@@H]2[NH2+]CC[C@@H]2C1 ZINC000423077312 1194725328 /nfs/dbraw/zinc/72/53/28/1194725328.db2.gz SXNLFTPLDFRMND-MOPGFXCFSA-N 1 3 383.496 0.659 20 30 GCEDHO C#CCNc1nc(N2CCN(CC)C[C@H]2C)nc(N2CC[N@H+](CC)C[C@H]2C)n1 ZINC000804793951 1205525897 /nfs/dbraw/zinc/52/58/97/1205525897.db2.gz ADXTYPIQNLGVKO-IAGOWNOFSA-N 1 3 386.548 0.399 20 30 GCEDHO C#CCNc1nc(N2CCN(CC)C[C@H]2C)nc(N2CC[N@@H+](CC)C[C@H]2C)n1 ZINC000804793951 1205525898 /nfs/dbraw/zinc/52/58/98/1205525898.db2.gz ADXTYPIQNLGVKO-IAGOWNOFSA-N 1 3 386.548 0.399 20 30 GCEDHO C#CCNC(=O)CN[C@@H]1CCO[C@H]1C1CCN(C(=O)[C@@H]2CC[N@H+](C)[C@@H]2C)CC1 ZINC001131499962 1205613523 /nfs/dbraw/zinc/61/35/23/1205613523.db2.gz BMYQFAPNVNZEFG-UIXUWTQFSA-N 1 3 390.528 0.062 20 30 GCEDHO C#CCNC(=O)CN[C@@H]1CCO[C@H]1C1CCN(C(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)CC1 ZINC001131499962 1205613524 /nfs/dbraw/zinc/61/35/24/1205613524.db2.gz BMYQFAPNVNZEFG-UIXUWTQFSA-N 1 3 390.528 0.062 20 30 GCEDHO C#CC(C)(C)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001182639116 1205877615 /nfs/dbraw/zinc/87/76/15/1205877615.db2.gz YDQLUDMSILLAAX-YXISZKLHSA-N 1 3 383.533 0.941 20 30 GCEDHO CC[NH+]=C(NCC1(N(C)C)CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261699405 1192899243 /nfs/dbraw/zinc/89/92/43/1192899243.db2.gz JCFNRNKEKAMHNS-UHFFFAOYSA-N 1 3 375.521 0.909 20 30 GCEDHO Cc1nc2n(n1)C[C@@H](NC(=O)NC1CC[NH+](C3CCN(C)CC3)CC1)CC2 ZINC000328852984 1185975839 /nfs/dbraw/zinc/97/58/39/1185975839.db2.gz JBDGPYSJEQYRCW-INIZCTEOSA-N 1 3 375.521 0.964 20 30 GCEDHO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CC[C@@H]2[C@H](CCCN2C2CC2)C1 ZINC000262266853 1186813293 /nfs/dbraw/zinc/81/32/93/1186813293.db2.gz GBMLRRWICBWVJP-NVXWUHKLSA-N 1 3 392.548 0.057 20 30 GCEDHO C[NH+]=C(NCC1(N(C)C)CCCC1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261733934 1193828720 /nfs/dbraw/zinc/82/87/20/1193828720.db2.gz JUTZDVLYLOSRLA-SFHVURJKSA-N 1 3 378.521 0.746 20 30 GCEDHO C[NH+]=C(NCCN(C)C1CCCC1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261778297 1193890817 /nfs/dbraw/zinc/89/08/17/1193890817.db2.gz OYNWBTGQSQLZFP-LJQANCHMSA-N 1 3 378.521 0.746 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@@H]2C[NH2+]C[C@@H]2C1 ZINC000423080726 1194725899 /nfs/dbraw/zinc/72/58/99/1194725899.db2.gz ZZHHBHSVWRJELT-RTBURBONSA-N 1 3 383.496 0.516 20 30 GCEDHO C=CCC[NH2+]C[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@H]2CN(C)C[C@@H](C)O2)n1 ZINC001130220583 1205537177 /nfs/dbraw/zinc/53/71/77/1205537177.db2.gz FOVWPRBYCQHCNW-FXUDXRNXSA-N 1 3 392.504 0.178 20 30 GCEDHO C=CCC[NH2+]C[C@@H]1OCC[C@@H]1c1nnc(CNC(=O)[C@H]2CN(C)C[C@@H](C)O2)[nH]1 ZINC001130220583 1205537180 /nfs/dbraw/zinc/53/71/80/1205537180.db2.gz FOVWPRBYCQHCNW-FXUDXRNXSA-N 1 3 392.504 0.178 20 30 GCEDHO C[NH+]=C(NC[C@H](C)N1CCCC[C@H]1C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261656318 1185338182 /nfs/dbraw/zinc/33/81/82/1185338182.db2.gz FMBGWAUDSZYLAN-CVEARBPZSA-N 1 3 375.521 0.907 20 30 GCEDHO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CC[C@H](N2CCCCC2)C1 ZINC000261719341 1185384849 /nfs/dbraw/zinc/38/48/49/1185384849.db2.gz WLNUYKUQCYROTN-KRWDZBQOSA-N 1 3 385.578 0.794 20 30 GCEDHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C(C)(C)C#N)[C@@H](O)OC(C)(C)C)C1 ZINC001143405137 1185977296 /nfs/dbraw/zinc/97/72/96/1185977296.db2.gz UFJKEZPBBHSIRM-JGFGOLAASA-N 1 3 384.521 0.832 20 30 GCEDHO C#CCNc1nc(N2CCN(CC)C[C@@H]2C)nc(N2CC[N@H+](CC)C[C@@H]2C)n1 ZINC000804793952 1205525946 /nfs/dbraw/zinc/52/59/46/1205525946.db2.gz ADXTYPIQNLGVKO-IRXDYDNUSA-N 1 3 386.548 0.399 20 30 GCEDHO C#CCNc1nc(N2CCN(CC)C[C@@H]2C)nc(N2CC[N@@H+](CC)C[C@@H]2C)n1 ZINC000804793952 1205525947 /nfs/dbraw/zinc/52/59/47/1205525947.db2.gz ADXTYPIQNLGVKO-IRXDYDNUSA-N 1 3 386.548 0.399 20 30 GCEDHO C#CCC[NH2+]C[C@@H]1OCC[C@@H]1c1nnc(CNC(=O)[C@@H]2C[C@H]2c2c[nH]cn2)[nH]1 ZINC001130220566 1205537433 /nfs/dbraw/zinc/53/74/33/1205537433.db2.gz DXTYUZKJIZCWBU-NHIYQJMISA-N 1 3 383.456 0.433 20 30 GCEDHO C#CCNC(=O)C1CCN(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)CC1 ZINC000747990204 1205697431 /nfs/dbraw/zinc/69/74/31/1205697431.db2.gz FETAAEJKNOYHJB-UHFFFAOYSA-N 1 3 389.544 0.716 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCC[C@@H]1CCC[NH2+]C1 ZINC000419980821 1194151792 /nfs/dbraw/zinc/15/17/92/1194151792.db2.gz RKMHYEWZYUMDKM-SFHVURJKSA-N 1 3 385.512 0.954 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCCC1=CC[NH2+]CC1 ZINC000420161601 1194191239 /nfs/dbraw/zinc/19/12/39/1194191239.db2.gz GVPOLFKXDSOUEU-UHFFFAOYSA-N 1 3 383.496 0.874 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@H]2C[NH2+]C[C@H]2C1 ZINC000423080724 1194725789 /nfs/dbraw/zinc/72/57/89/1194725789.db2.gz ZZHHBHSVWRJELT-OALUTQOASA-N 1 3 383.496 0.516 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@H]2[NH2+]CC[C@@H]2C1 ZINC000423077315 1194727670 /nfs/dbraw/zinc/72/76/70/1194727670.db2.gz SXNLFTPLDFRMND-RTBURBONSA-N 1 3 383.496 0.659 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@@H]2[NH2+]CC[C@H]2C1 ZINC000423077313 1194727842 /nfs/dbraw/zinc/72/78/42/1194727842.db2.gz SXNLFTPLDFRMND-OALUTQOASA-N 1 3 383.496 0.659 20 30 GCEDHO CS(=O)(=O)N1CC(CNC(=[NH2+])NC2CCN(Cc3ccccc3)CC2)C1 ZINC000262433015 1196384340 /nfs/dbraw/zinc/38/43/40/1196384340.db2.gz KMYFOPAHXJMWIG-UHFFFAOYSA-N 1 3 379.530 0.447 20 30 GCEDHO C=C(C)C[NH+]1CCC(NC(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)CC1 ZINC000139058891 1197394136 /nfs/dbraw/zinc/39/41/36/1197394136.db2.gz AYHOLINMHSQBQK-GOSISDBHSA-N 1 3 377.533 0.975 20 30 GCEDHO C=CCC[NH2+]C[C@@H]1OCC[C@@H]1c1nnc(CNC(=O)[C@@H]2C[C@H]2c2c[nH]cn2)[nH]1 ZINC001130220694 1205537858 /nfs/dbraw/zinc/53/78/58/1205537858.db2.gz JGGSCQJYZINIEV-NHIYQJMISA-N 1 3 385.472 0.986 20 30 GCEDHO C[NH+]=C(NC[C@H](C)N1CCCC[C@@H]1C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261656322 1192647646 /nfs/dbraw/zinc/64/76/46/1192647646.db2.gz FMBGWAUDSZYLAN-HOTGVXAUSA-N 1 3 375.521 0.907 20 30 GCEDHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C(C)(C)C#N)[C@H](O)OC(C)(C)C)C1 ZINC001143405143 1185975112 /nfs/dbraw/zinc/97/51/12/1185975112.db2.gz UFJKEZPBBHSIRM-NBFUAULTSA-N 1 3 384.521 0.832 20 30 GCEDHO C[NH+]=C(NCC1(N(C)C)CCCC1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261733933 1193828614 /nfs/dbraw/zinc/82/86/14/1193828614.db2.gz JUTZDVLYLOSRLA-GOSISDBHSA-N 1 3 378.521 0.746 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N[C@@H]1CC[C@@H]2C[NH2+]C[C@H]2C1 ZINC000420221344 1194209450 /nfs/dbraw/zinc/20/94/50/1194209450.db2.gz ZDOYXRGHNWSOSB-VAMGGRTRSA-N 1 3 397.523 0.953 20 30 GCEDHO C[C@H]1CCN(C(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)C[C@H]1C[NH3+] ZINC000423075569 1194727683 /nfs/dbraw/zinc/72/76/83/1194727683.db2.gz OSWPBRQZMWPWFA-QFBILLFUSA-N 1 3 385.512 0.892 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1C[C@H]2C[NH2+]CC[C@@H]2C1 ZINC000423076076 1194727762 /nfs/dbraw/zinc/72/77/62/1194727762.db2.gz QCVHVCHEMFOUQY-RTBURBONSA-N 1 3 383.496 0.516 20 30 GCEDHO N#Cc1ccccc1OC[C@H](O)CN1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000923327299 1200951638 /nfs/dbraw/zinc/95/16/38/1200951638.db2.gz CMLCNABHIMLBAY-UHOSZYNNSA-N 1 3 386.496 0.878 20 30 GCEDHO C#CCNc1nc(N2CCN(CCC)CC2)nc(N2CC[NH+](CCC)CC2)n1 ZINC000804324466 1201947930 /nfs/dbraw/zinc/94/79/30/1201947930.db2.gz SRRIBPLPFUGVTH-UHFFFAOYSA-N 1 3 386.548 0.403 20 30 GCEDHO C#CCNC(=O)C1CCN(C/C=C/C[NH+]2CCC(C(=O)NCC#C)CC2)CC1 ZINC000747816700 1205668389 /nfs/dbraw/zinc/66/83/89/1205668389.db2.gz QXRZXUOLUXIMDB-AATRIKPKSA-N 1 3 384.524 0.465 20 30 GCEDHO C#CCNC(=O)C1CCN(C/C=C\C[NH+]2CCC(C(=O)NCC#C)CC2)CC1 ZINC000747816701 1205668504 /nfs/dbraw/zinc/66/85/04/1205668504.db2.gz QXRZXUOLUXIMDB-WAYWQWQTSA-N 1 3 384.524 0.465 20 30 GCEDHO C[NH+]=C(NCCNS(=O)(=O)c1cccnc1)N1CC[C@@H](N2CCCCC2)C1 ZINC000261790103 1185459546 /nfs/dbraw/zinc/45/95/46/1185459546.db2.gz KWYQQGGVUQNECX-MRXNPFEDSA-N 1 3 394.545 0.496 20 30 GCEDHO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CC[C@@H]2[C@@H](CCCN2C2CC2)C1 ZINC000262266849 1186813513 /nfs/dbraw/zinc/81/35/13/1186813513.db2.gz GBMLRRWICBWVJP-DOTOQJQBSA-N 1 3 392.548 0.057 20 30 GCEDHO C[NH+]=C(NCCN(C)C1CCCC1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261778296 1193890454 /nfs/dbraw/zinc/89/04/54/1193890454.db2.gz OYNWBTGQSQLZFP-IBGZPJMESA-N 1 3 378.521 0.746 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NC[C@@]1(C)CCC[NH2+]C1 ZINC000420089308 1194175410 /nfs/dbraw/zinc/17/54/10/1194175410.db2.gz CWOOESPYJXNNAX-NRFANRHFSA-N 1 3 385.512 0.954 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N[C@@H]1CC[C@H]2C[NH2+]C[C@@H]2C1 ZINC000420221341 1194209603 /nfs/dbraw/zinc/20/96/03/1194209603.db2.gz ZDOYXRGHNWSOSB-SLFFLAALSA-N 1 3 397.523 0.953 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@]2(CC[NH2+]C2)C1 ZINC000423074631 1194724622 /nfs/dbraw/zinc/72/46/22/1194724622.db2.gz MJZGFDYXHWJTBJ-NRFANRHFSA-N 1 3 383.496 0.660 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@@]2(CC[NH2+]C2)C1 ZINC000423074632 1194724721 /nfs/dbraw/zinc/72/47/21/1194724721.db2.gz MJZGFDYXHWJTBJ-OAQYLSRUSA-N 1 3 383.496 0.660 20 30 GCEDHO C[NH2+]C[C@H]1CCCN(C(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)C1 ZINC000423078347 1194725756 /nfs/dbraw/zinc/72/57/56/1194725756.db2.gz VTJDIMNCHILKCL-LJQANCHMSA-N 1 3 385.512 0.906 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1C[C@H]2CC[NH2+]C[C@H]2C1 ZINC000423076073 1194727863 /nfs/dbraw/zinc/72/78/63/1194727863.db2.gz QCVHVCHEMFOUQY-MOPGFXCFSA-N 1 3 383.496 0.516 20 30 GCEDHO C=CCN1CC[C@@H](N(C)CCOCC[N@H+](C)[C@H]2CCN(CC=C)C2=O)C1=O ZINC000281321461 1196289323 /nfs/dbraw/zinc/28/93/23/1196289323.db2.gz LEWHEVXQAZTOJB-HDICACEKSA-N 1 3 378.517 0.440 20 30 GCEDHO C=CCN1CC[C@@H](N(C)CCOCC[N@@H+](C)[C@H]2CCN(CC=C)C2=O)C1=O ZINC000281321461 1196289326 /nfs/dbraw/zinc/28/93/26/1196289326.db2.gz LEWHEVXQAZTOJB-HDICACEKSA-N 1 3 378.517 0.440 20 30 GCEDHO C=CCN1CC[C@@H]([N@@H+](C)CCOCCN(C)[C@H]2CCN(CC=C)C2=O)C1=O ZINC000281321461 1196289329 /nfs/dbraw/zinc/28/93/29/1196289329.db2.gz LEWHEVXQAZTOJB-HDICACEKSA-N 1 3 378.517 0.440 20 30 GCEDHO C=CCN1CC[C@@H]([N@H+](C)CCOCCN(C)[C@H]2CCN(CC=C)C2=O)C1=O ZINC000281321461 1196289333 /nfs/dbraw/zinc/28/93/33/1196289333.db2.gz LEWHEVXQAZTOJB-HDICACEKSA-N 1 3 378.517 0.440 20 30 GCEDHO C[C@H](CNC1=[NH+]C[C@H]2CN(C(=O)OC(C)(C)C)CCN12)CN1CCN(C)CC1 ZINC000133893930 1197384492 /nfs/dbraw/zinc/38/44/92/1197384492.db2.gz LIOSSUVNBSZWNO-SJORKVTESA-N 1 3 394.564 0.750 20 30 GCEDHO N#Cc1ccccc1OC[C@H](O)CN1CCC[C@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000923327296 1200952093 /nfs/dbraw/zinc/95/20/93/1200952093.db2.gz CMLCNABHIMLBAY-BHIYHBOVSA-N 1 3 386.496 0.878 20 30 GCEDHO C#CC(C)(C)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001182639115 1205877672 /nfs/dbraw/zinc/87/76/72/1205877672.db2.gz YDQLUDMSILLAAX-IQWQSGHPSA-N 1 3 383.533 0.941 20 30 GCEDHO CCN1CCC[C@@H]1CNC(=[NH2+])NCc1nn(C)cc1I ZINC000263074462 639144453 /nfs/dbraw/zinc/14/44/53/639144453.db2.gz HAYOGEJXQYZAGF-SNVBAGLBSA-N 1 3 390.273 0.913 20 30 GCEDHO C[NH+]1CCC(N2CCC(NCCS(=O)(=O)c3ccc(C#N)cn3)CC2)CC1 ZINC000573676853 1192911948 /nfs/dbraw/zinc/91/19/48/1192911948.db2.gz SBOGAUZDLRAVAI-UHFFFAOYSA-N 1 3 391.541 0.875 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NC[C@]1(C)CCC[NH2+]C1 ZINC000420089309 1194175682 /nfs/dbraw/zinc/17/56/82/1194175682.db2.gz CWOOESPYJXNNAX-OAQYLSRUSA-N 1 3 385.512 0.954 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@H]2C[NH2+]C[C@@H]2C1 ZINC000423080725 1194725988 /nfs/dbraw/zinc/72/59/88/1194725988.db2.gz ZZHHBHSVWRJELT-RBUKOAKNSA-N 1 3 383.496 0.516 20 30 GCEDHO C[NH+]1CCC(N2CCC(NC(=O)NCC3(CS(C)(=O)=O)CC3)CC2)CC1 ZINC000330055489 1196249123 /nfs/dbraw/zinc/24/91/23/1196249123.db2.gz UMRWBUKKJWHCRY-UHFFFAOYSA-N 1 3 386.562 0.873 20 30 GCEDHO C[NH+]1CCC(N2CCC(NC(=O)CNC(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC000171118391 1200187565 /nfs/dbraw/zinc/18/75/65/1200187565.db2.gz UYAKJXYLYAPPQC-UHFFFAOYSA-N 1 3 383.496 0.963 20 30 GCEDHO N#Cc1ccccc1OC[C@H](O)CN1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000923327298 1200951941 /nfs/dbraw/zinc/95/19/41/1200951941.db2.gz CMLCNABHIMLBAY-QXAKKESOSA-N 1 3 386.496 0.878 20 30 GCEDHO COc1ccc(CNC(=O)C(=O)N(CCN(C)C)CC[NH+](C)C)cc1C#N ZINC000809502939 1205626512 /nfs/dbraw/zinc/62/65/12/1205626512.db2.gz SBRWLLOGZJHUNR-UHFFFAOYSA-N 1 3 375.473 0.135 20 30 GCEDHO CCN1CCC[C@@H]1CNC(=[NH2+])NCC1CCN(S(=O)(=O)C(F)F)CC1 ZINC000178576361 638612940 /nfs/dbraw/zinc/61/29/40/638612940.db2.gz SCTITRGQGXMTQQ-CYBMUJFWSA-N 1 3 381.493 0.639 20 30 GCEDHO CC[N@@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)C(=O)Nc1ccn(CCC#N)n1 ZINC000124665642 1186799923 /nfs/dbraw/zinc/79/99/23/1186799923.db2.gz BQZQHAXKAODGKB-INIZCTEOSA-N 1 3 389.504 0.610 20 30 GCEDHO CC[N@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)C(=O)Nc1ccn(CCC#N)n1 ZINC000124665642 1186799925 /nfs/dbraw/zinc/79/99/25/1186799925.db2.gz BQZQHAXKAODGKB-INIZCTEOSA-N 1 3 389.504 0.610 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N[C@@H]1CC[C@@H]2C[NH2+]C[C@@H]2C1 ZINC000420221339 1194209443 /nfs/dbraw/zinc/20/94/43/1194209443.db2.gz ZDOYXRGHNWSOSB-HSALFYBXSA-N 1 3 397.523 0.953 20 30 GCEDHO C[NH+]=C(NC[C@]1(N(C)C)CCC[C@H](C)C1)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261858046 1194452605 /nfs/dbraw/zinc/45/26/05/1194452605.db2.gz YAEKCAWLFRUIJQ-JXFKEZNVSA-N 1 3 380.581 0.954 20 30 GCEDHO C[NH2+]C[C@@H]1CCCN(C(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)C1 ZINC000423078346 1194725866 /nfs/dbraw/zinc/72/58/66/1194725866.db2.gz VTJDIMNCHILKCL-IBGZPJMESA-N 1 3 385.512 0.906 20 30 GCEDHO CCOC(=O)N1CCC(NC(=[NH2+])NCCCN2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC000303977490 1196472499 /nfs/dbraw/zinc/47/24/99/1196472499.db2.gz LEWNCUPDLMVMBL-MRXNPFEDSA-N 1 3 396.536 0.454 20 30 GCEDHO C#CCN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@@H]2CC[N@H+](C)[C@@H]2C)CC1 ZINC001003364730 1199506406 /nfs/dbraw/zinc/50/64/06/1199506406.db2.gz BUPRHWROVLBILE-RUGGUXRKSA-N 1 3 386.540 0.920 20 30 GCEDHO C#CCN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)CC1 ZINC001003364730 1199506411 /nfs/dbraw/zinc/50/64/11/1199506411.db2.gz BUPRHWROVLBILE-RUGGUXRKSA-N 1 3 386.540 0.920 20 30 GCEDHO C#CCN1CCN(C(=O)CN2CCC(CCC[N@@H+](C)CCOC)CC2)CC1 ZINC000766972725 1201963558 /nfs/dbraw/zinc/96/35/58/1201963558.db2.gz IQCXCHFHENZRCT-UHFFFAOYSA-N 1 3 378.561 0.834 20 30 GCEDHO C#CCN1CCN(C(=O)CN2CCC(CCC[N@H+](C)CCOC)CC2)CC1 ZINC000766972725 1201963560 /nfs/dbraw/zinc/96/35/60/1201963560.db2.gz IQCXCHFHENZRCT-UHFFFAOYSA-N 1 3 378.561 0.834 20 30 GCEDHO C#CCNc1nc(N2C[C@H](C)N(C)C[C@@H]2C)nc(N2C[C@H](C)[N@H+](C)C[C@@H]2C)n1 ZINC000804588734 1205518492 /nfs/dbraw/zinc/51/84/92/1205518492.db2.gz PRIDGQFKAPRVKL-QAETUUGQSA-N 1 3 386.548 0.396 20 30 GCEDHO C#CCNc1nc(N2C[C@H](C)N(C)C[C@@H]2C)nc(N2C[C@H](C)[N@@H+](C)C[C@@H]2C)n1 ZINC000804588734 1205518493 /nfs/dbraw/zinc/51/84/93/1205518493.db2.gz PRIDGQFKAPRVKL-QAETUUGQSA-N 1 3 386.548 0.396 20 30 GCEDHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2C[C@@H]2C#N)[C@H](O)OC(C)(C)C)C1 ZINC001186985499 1205952555 /nfs/dbraw/zinc/95/25/55/1205952555.db2.gz NKOVMNHJTLPEOR-KDLTZKQDSA-N 1 3 382.505 0.442 20 30 GCEDHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2C[C@@H]2C#N)[C@@H](O)OC(C)(C)C)C1 ZINC001186985501 1205952682 /nfs/dbraw/zinc/95/26/82/1205952682.db2.gz NKOVMNHJTLPEOR-NVRAYYNESA-N 1 3 382.505 0.442 20 30 GCEDHO CN(CC(=O)N1CCOCC1)C(=O)NC1CCN(C2CC[NH+](C)CC2)CC1 ZINC000329430007 1186937932 /nfs/dbraw/zinc/93/79/32/1186937932.db2.gz IAFVCUQSMXEZNB-UHFFFAOYSA-N 1 3 381.521 0.250 20 30 GCEDHO C[C@H](NC(=O)C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1)[C@@H]1CCC[NH2+]C1 ZINC000419867777 1194126608 /nfs/dbraw/zinc/12/66/08/1194126608.db2.gz BAOZBHWZCRYVNC-QFBILLFUSA-N 1 3 385.512 0.953 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CCCO[C@@H](C[NH3+])C1 ZINC000423071642 1194724244 /nfs/dbraw/zinc/72/42/44/1194724244.db2.gz GAFSCNLDWQNRIS-SFHVURJKSA-N 1 3 387.484 0.025 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@@H]2C[NH2+]C[C@H]2C1 ZINC000423080723 1194725817 /nfs/dbraw/zinc/72/58/17/1194725817.db2.gz ZZHHBHSVWRJELT-MOPGFXCFSA-N 1 3 383.496 0.516 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1C[C@@H]2CC[NH2+]C[C@H]2C1 ZINC000423076074 1194727817 /nfs/dbraw/zinc/72/78/17/1194727817.db2.gz QCVHVCHEMFOUQY-OALUTQOASA-N 1 3 383.496 0.516 20 30 GCEDHO N#Cc1ccsc1N1CC[C@@H]([NH2+]CCCCN2CCN(CCO)CC2)C1=O ZINC000434874580 1194874775 /nfs/dbraw/zinc/87/47/75/1194874775.db2.gz QCIQEVSZGHFNNM-QGZVFWFLSA-N 1 3 391.541 0.705 20 30 GCEDHO C=C(C)C[NH+]1CCC(NC(=O)NCCCCN2CCN(CCO)CC2)CC1 ZINC000114596606 1196106379 /nfs/dbraw/zinc/10/63/79/1196106379.db2.gz XHJRUSRCSYTNPE-UHFFFAOYSA-N 1 3 381.565 0.716 20 30 GCEDHO CS(=O)(=O)N1CCC[C@@H]1CNC(=[NH2+])NC1CCN(Cc2ccccc2)CC1 ZINC000261755820 1193873841 /nfs/dbraw/zinc/87/38/41/1193873841.db2.gz FMDLIHFYXVWPFK-GOSISDBHSA-N 1 3 393.557 0.979 20 30 GCEDHO C=C(C)COCCNC(=O)C(=O)NCC1(N)CC[NH+](Cc2ccccc2)CC1 ZINC000419397063 1194018478 /nfs/dbraw/zinc/01/84/78/1194018478.db2.gz DQVSTDAUVKRWSW-UHFFFAOYSA-N 1 3 388.512 0.805 20 30 GCEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)N1CC[C@H]2[NH2+]CC[C@H]2C1 ZINC000423077314 1194727851 /nfs/dbraw/zinc/72/78/51/1194727851.db2.gz SXNLFTPLDFRMND-RBUKOAKNSA-N 1 3 383.496 0.659 20 30 GCEDHO N#C[C@H]1CC[C@@H](NC(=O)C(=O)NCC2(N)CC[NH+](Cc3ccccc3)CC2)C1 ZINC000424536904 1194820115 /nfs/dbraw/zinc/82/01/15/1194820115.db2.gz BWSHQQQCEPELCE-ZWKOTPCHSA-N 1 3 383.496 0.905 20 30 GCEDHO