smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N2CCC[C@](O)(CNC(=O)CC[NH3+])C2)c2cnccc2[nH+]1 ZINC000257338650 244567940 /nfs/dbraw/zinc/56/79/40/244567940.db2.gz YYIVRPWIFGVORP-SFHVURJKSA-N 2 2 343.431 0.735 40 0 ECABLP C[N@@H+](Cc1ccco1)C[C@@H]1Cn2cc[nH+]c2CN(S(C)(=O)=O)C1 ZINC000096188692 436520372 /nfs/dbraw/zinc/52/03/72/436520372.db2.gz IOUIEIVUILDTEE-CYBMUJFWSA-N 2 2 338.433 1.000 40 0 ECABLP C[N@H+](Cc1ccco1)C[C@@H]1Cn2cc[nH+]c2CN(S(C)(=O)=O)C1 ZINC000096188692 436520375 /nfs/dbraw/zinc/52/03/75/436520375.db2.gz IOUIEIVUILDTEE-CYBMUJFWSA-N 2 2 338.433 1.000 40 0 ECABLP C[NH+]1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CC[N@@H+]3Cc3ccccn3)O2)CC1 ZINC000096057347 436506020 /nfs/dbraw/zinc/50/60/20/436506020.db2.gz IDVCJYXCWLSQLR-KURKYZTESA-N 2 2 344.459 0.978 40 0 ECABLP C[NH+]1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CC[N@H+]3Cc3ccccn3)O2)CC1 ZINC000096057347 436506021 /nfs/dbraw/zinc/50/60/21/436506021.db2.gz IDVCJYXCWLSQLR-KURKYZTESA-N 2 2 344.459 0.978 40 0 ECABLP CC[NH+](CC)CC[C@H]1CN(S(=O)(=O)N(C)C)Cc2c[nH+]cn21 ZINC000306127034 437165267 /nfs/dbraw/zinc/16/52/67/437165267.db2.gz FLYYESWGNGADPL-ZDUSSCGKSA-N 2 2 329.470 0.778 40 0 ECABLP COC(=O)C1=C(O)NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000019818036 202022645 /nfs/dbraw/zinc/02/26/45/202022645.db2.gz ICYGTKXWRYSLGX-UONOGXRCSA-N 2 2 330.388 0.250 40 0 ECABLP CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)Cn1c(C)[nH+]c2ccccc21 ZINC000257203493 244128086 /nfs/dbraw/zinc/12/80/86/244128086.db2.gz AQIHBNADZDWPHG-OCCSQVGLSA-N 2 2 329.404 0.137 40 0 ECABLP CNC(=O)[C@@H]1C[N@@H+](C)C[C@@H]1NC(=O)Cn1c(C)[nH+]c2ccccc21 ZINC000257203493 244128097 /nfs/dbraw/zinc/12/80/97/244128097.db2.gz AQIHBNADZDWPHG-OCCSQVGLSA-N 2 2 329.404 0.137 40 0 ECABLP COc1ccc([C@@H]2C[NH2+]CCN2C(=O)CC[NH+]2CCOCC2)cc1 ZINC000257214348 244161747 /nfs/dbraw/zinc/16/17/47/244161747.db2.gz CLQWDQIFYUNHSZ-KRWDZBQOSA-N 2 2 333.432 0.890 40 0 ECABLP CN(C)C(=O)[C@H]1CN(Cc2[nH]cc[nH+]2)CC[N@@H+](C2CCOCC2)C1 ZINC000257246794 244258779 /nfs/dbraw/zinc/25/87/79/244258779.db2.gz IVWBMLALXMBTEP-AWEZNQCLSA-N 2 2 335.452 0.411 40 0 ECABLP CN(C)C(=O)[C@H]1CN(Cc2[nH]cc[nH+]2)CC[N@H+](C2CCOCC2)C1 ZINC000257246794 244258783 /nfs/dbraw/zinc/25/87/83/244258783.db2.gz IVWBMLALXMBTEP-AWEZNQCLSA-N 2 2 335.452 0.411 40 0 ECABLP O=C(CCCn1cc[nH+]c1)N1CC[C@H](O)[C@@H]([NH+]2CCOCC2)CC1 ZINC000257273736 244386824 /nfs/dbraw/zinc/38/68/24/244386824.db2.gz NHYMTCVQRFWIQK-HOTGVXAUSA-N 2 2 336.436 0.347 40 0 ECABLP O=C(C1C[NH+](C2CCCCC2)C1)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257274419 279743879 /nfs/dbraw/zinc/74/38/79/279743879.db2.gz NLAAFUVNRQMCQP-IAGOWNOFSA-N 2 2 337.464 0.155 40 0 ECABLP Cn1cccc1C(=O)NCc1c[nH+]c2n1CC[N@H+]([C@H]1CCOC1)CC2 ZINC000096197073 436521369 /nfs/dbraw/zinc/52/13/69/436521369.db2.gz XPYHYMTYVISUIY-AWEZNQCLSA-N 2 2 343.431 0.799 40 0 ECABLP Cn1cccc1C(=O)NCc1c[nH+]c2n1CC[N@@H+]([C@H]1CCOC1)CC2 ZINC000096197073 436521370 /nfs/dbraw/zinc/52/13/70/436521370.db2.gz XPYHYMTYVISUIY-AWEZNQCLSA-N 2 2 343.431 0.799 40 0 ECABLP C[NH+](C)CCNC(=O)[C@H]1Cn2nccc2C[N@H+](Cc2ccco2)C1 ZINC000096188825 436521745 /nfs/dbraw/zinc/52/17/45/436521745.db2.gz HBKOFUPUYRMNDR-CQSZACIVSA-N 2 2 331.420 0.786 40 0 ECABLP C[NH+](C)CCNC(=O)[C@H]1Cn2nccc2C[N@@H+](Cc2ccco2)C1 ZINC000096188825 436521749 /nfs/dbraw/zinc/52/17/49/436521749.db2.gz HBKOFUPUYRMNDR-CQSZACIVSA-N 2 2 331.420 0.786 40 0 ECABLP Cc1cccc(C[N@@H+]2CCO[C@@]3(C2)COCCN(CC[NH+](C)C)C3)n1 ZINC000096228919 436526229 /nfs/dbraw/zinc/52/62/29/436526229.db2.gz TUDARFIHBHWNHX-IBGZPJMESA-N 2 2 348.491 0.855 40 0 ECABLP Cc1cccc(C[N@H+]2CCO[C@@]3(C2)COCCN(CC[NH+](C)C)C3)n1 ZINC000096228919 436526233 /nfs/dbraw/zinc/52/62/33/436526233.db2.gz TUDARFIHBHWNHX-IBGZPJMESA-N 2 2 348.491 0.855 40 0 ECABLP Cc1nc(N2CCOCC2)nc2c1CC[N@H+](Cc1c[nH+]cn1C)CC2 ZINC000096254865 436527763 /nfs/dbraw/zinc/52/77/63/436527763.db2.gz FMMATTPVTFUVNY-UHFFFAOYSA-N 2 2 342.447 0.956 40 0 ECABLP Cc1nc(N2CCOCC2)nc2c1CC[N@@H+](Cc1c[nH+]cn1C)CC2 ZINC000096254865 436527768 /nfs/dbraw/zinc/52/77/68/436527768.db2.gz FMMATTPVTFUVNY-UHFFFAOYSA-N 2 2 342.447 0.956 40 0 ECABLP C[NH+]1CCN([C@H]2C[N@H+](Cc3ccc(OCCCO)cc3)C[C@@H]2O)CC1 ZINC000585269912 439636634 /nfs/dbraw/zinc/63/66/34/439636634.db2.gz PRWLMEXVNYDZIG-OALUTQOASA-N 2 2 349.475 0.240 40 0 ECABLP C[NH+]1CCN([C@H]2C[N@@H+](Cc3ccc(OCCCO)cc3)C[C@@H]2O)CC1 ZINC000585269912 439636638 /nfs/dbraw/zinc/63/66/38/439636638.db2.gz PRWLMEXVNYDZIG-OALUTQOASA-N 2 2 349.475 0.240 40 0 ECABLP [NH3+]CCCC(=O)NCC1(O)CCN(c2cc[nH+]c3ccncc32)CC1 ZINC000257240952 244240741 /nfs/dbraw/zinc/24/07/41/244240741.db2.gz HVWFOENKEJFHSD-UHFFFAOYSA-N 2 2 343.431 0.816 40 0 ECABLP CCc1[nH+]ccn1CC(=O)NC[C@@]1(O)CCCN(c2cccc[nH+]2)C1 ZINC000257270086 244374322 /nfs/dbraw/zinc/37/43/22/244374322.db2.gz MSRYILSBSJDBPN-SFHVURJKSA-N 2 2 343.431 0.988 40 0 ECABLP CC(=O)N[C@H]1CC2(CC[NH+](Cc3[nH]c[nH+]c3C)CC2)OC[C@]1(C)O ZINC000257270845 534651118 /nfs/dbraw/zinc/65/11/18/534651118.db2.gz MVWKSJWALMKQQA-HOTGVXAUSA-N 2 2 336.436 0.729 40 0 ECABLP Cn1cc(C[N@@H+]2CCn3cc(CN4CC[NH+](C)CC4)nc3C2)cn1 ZINC000096197309 436521947 /nfs/dbraw/zinc/52/19/47/436521947.db2.gz SPMHDFNBHMXYAN-UHFFFAOYSA-N 2 2 329.452 0.380 40 0 ECABLP Cn1cc(C[N@H+]2CCn3cc(CN4CC[NH+](C)CC4)nc3C2)cn1 ZINC000096197309 436521950 /nfs/dbraw/zinc/52/19/50/436521950.db2.gz SPMHDFNBHMXYAN-UHFFFAOYSA-N 2 2 329.452 0.380 40 0 ECABLP C[NH+]1CCN(C[C@@]2(O)CCN(C(=O)[C@@]3(C)CCCC[N@@H+]3C)C2)CC1 ZINC000072369446 277108043 /nfs/dbraw/zinc/10/80/43/277108043.db2.gz HOMKOLMDEUFOBL-MSOLQXFVSA-N 2 2 338.496 0.072 40 0 ECABLP C[NH+]1CCN(C[C@@]2(O)CCN(C(=O)[C@@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000072369446 277108045 /nfs/dbraw/zinc/10/80/45/277108045.db2.gz HOMKOLMDEUFOBL-MSOLQXFVSA-N 2 2 338.496 0.072 40 0 ECABLP CN1[C@H](C(=O)N2CC[NH+](C)CC2)C[C@H]2C[N@@H+](Cc3ccco3)C[C@H]21 ZINC000248115506 277215579 /nfs/dbraw/zinc/21/55/79/277215579.db2.gz IMGSVHYDFYZRGP-BHYGNILZSA-N 2 2 332.448 0.558 40 0 ECABLP CN1[C@H](C(=O)N2CC[NH+](C)CC2)C[C@H]2C[N@H+](Cc3ccco3)C[C@H]21 ZINC000248115506 277215580 /nfs/dbraw/zinc/21/55/80/277215580.db2.gz IMGSVHYDFYZRGP-BHYGNILZSA-N 2 2 332.448 0.558 40 0 ECABLP COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Cl)c1OCC(N)=O ZINC000022075766 436117504 /nfs/dbraw/zinc/11/75/04/436117504.db2.gz GTYDLVVASGVAEK-JTQLQIEISA-N 2 2 345.827 0.273 40 0 ECABLP COc1ccc([C@H]([NH3+])c2nnc(CC[NH+]3CCOCC3)[nH]2)cc1OC ZINC000095533842 436500542 /nfs/dbraw/zinc/50/05/42/436500542.db2.gz JJRWENQZNPPCLS-INIZCTEOSA-N 2 2 347.419 0.745 40 0 ECABLP CN(C)C(=O)COC[C@H]1C[N@H+](CC2CCOCC2)Cc2c[nH+]cn21 ZINC000248030366 436799655 /nfs/dbraw/zinc/79/96/55/436799655.db2.gz SVMVUPASCLYZIT-MRXNPFEDSA-N 2 2 336.436 0.771 40 0 ECABLP CN(C)C(=O)COC[C@H]1C[N@@H+](CC2CCOCC2)Cc2c[nH+]cn21 ZINC000248030366 436799657 /nfs/dbraw/zinc/79/96/57/436799657.db2.gz SVMVUPASCLYZIT-MRXNPFEDSA-N 2 2 336.436 0.771 40 0 ECABLP O=C(/C=C/C[NH+]1CCOCC1)N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000585290853 439641375 /nfs/dbraw/zinc/64/13/75/439641375.db2.gz IEAIPDVGNAYNIL-FZLWJKSKSA-N 2 2 337.464 0.369 40 0 ECABLP NC(=O)C[N@H+]1CCCC[C@H]2CN(C(=O)C=Cc3c[nH]c[nH+]3)CC[C@H]21 ZINC000585290259 439641448 /nfs/dbraw/zinc/64/14/48/439641448.db2.gz ALDAKCHEZLYZTF-GMOCUTOCSA-N 2 2 331.420 0.611 40 0 ECABLP CNc1nc([C@@H]2CCN(C(=O)C[NH+](C)C)C2)nc2c1CC[N@H+](C)C2 ZINC000072376518 203209601 /nfs/dbraw/zinc/20/96/01/203209601.db2.gz RNDDCLNWDUGNLZ-GFCCVEGCSA-N 2 2 332.452 0.384 40 0 ECABLP CNc1nc([C@@H]2CCN(C(=O)C[NH+](C)C)C2)nc2c1CC[N@@H+](C)C2 ZINC000072376518 203209604 /nfs/dbraw/zinc/20/96/04/203209604.db2.gz RNDDCLNWDUGNLZ-GFCCVEGCSA-N 2 2 332.452 0.384 40 0 ECABLP CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CC[NH3+] ZINC000257280552 289753977 /nfs/dbraw/zinc/75/39/77/289753977.db2.gz OLIUZNFOXDFJPF-GOSISDBHSA-N 2 2 343.431 0.768 40 0 ECABLP C[NH+]1CCN(C[C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)CC1 ZINC000022926946 436122795 /nfs/dbraw/zinc/12/27/95/436122795.db2.gz IGSCSJMEIQTNMZ-YESZJQIVSA-N 2 2 346.475 0.967 40 0 biogenic,in-vitro ECABLP Cn1cc(C[N@H+]2Cc3nnn(C)c3[C@H](COCC[NH+](C)C)C2)cn1 ZINC000096060660 436509168 /nfs/dbraw/zinc/50/91/68/436509168.db2.gz TZJAQIBGFFZALY-AWEZNQCLSA-N 2 2 333.440 0.226 40 0 ECABLP Cn1cc(C[N@@H+]2Cc3nnn(C)c3[C@H](COCC[NH+](C)C)C2)cn1 ZINC000096060660 436509172 /nfs/dbraw/zinc/50/91/72/436509172.db2.gz TZJAQIBGFFZALY-AWEZNQCLSA-N 2 2 333.440 0.226 40 0 ECABLP Cc1ncc(C[NH+](C)C)c([C@@H]2CCC[N@@H+]2CC(=O)N2CCOCC2)n1 ZINC000257325176 436872783 /nfs/dbraw/zinc/87/27/83/436872783.db2.gz WRUIKKCICVAHHA-INIZCTEOSA-N 2 2 347.463 0.842 40 0 ECABLP Cc1ncc(C[NH+](C)C)c([C@@H]2CCC[N@H+]2CC(=O)N2CCOCC2)n1 ZINC000257325176 436872786 /nfs/dbraw/zinc/87/27/86/436872786.db2.gz WRUIKKCICVAHHA-INIZCTEOSA-N 2 2 347.463 0.842 40 0 ECABLP OCCNc1nc(NCC[NH+]2CCOCC2)cc(-c2ccccc2)[nH+]1 ZINC000329042496 437307095 /nfs/dbraw/zinc/30/70/95/437307095.db2.gz SMYDJDAKKAKVEM-UHFFFAOYSA-N 2 2 343.431 0.136 40 0 ECABLP C[NH+](C)Cc1nccnc1C1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000257249602 536064165 /nfs/dbraw/zinc/06/41/65/536064165.db2.gz JJAVMZCERHXHDE-UHFFFAOYSA-N 2 2 347.463 0.576 40 0 ECABLP Cc1cc(N2CC[C@](O)(CN(C)C(=O)CC[NH3+])C2)c2cnccc2[nH+]1 ZINC000257216244 244165834 /nfs/dbraw/zinc/16/58/34/244165834.db2.gz CTRKGYIOJCUFNQ-SFHVURJKSA-N 2 2 343.431 0.687 40 0 ECABLP Nc1nc(N)c2c([nH+]1)OC1(C2)CCN(C(=O)CC2CC[NH2+]CC2)CC1 ZINC000257221375 295369376 /nfs/dbraw/zinc/36/93/76/295369376.db2.gz DOTVDGDEYJFAKW-UHFFFAOYSA-N 2 2 346.435 0.327 40 0 ECABLP Nc1nc2c(c(N)[nH+]1)CC1(CCN(C(=O)CC3CC[NH2+]CC3)CC1)O2 ZINC000257221375 295369379 /nfs/dbraw/zinc/36/93/79/295369379.db2.gz DOTVDGDEYJFAKW-UHFFFAOYSA-N 2 2 346.435 0.327 40 0 ECABLP Cn1cc(C(=O)NCc2c[nH+]c3n2CC[N@@H+](CC2CC2)CC3)cn1 ZINC000096197077 436520428 /nfs/dbraw/zinc/52/04/28/436520428.db2.gz JZBNAPNCFJDSAA-UHFFFAOYSA-N 2 2 328.420 0.815 40 0 ECABLP Cn1cc(C(=O)NCc2c[nH+]c3n2CC[N@H+](CC2CC2)CC3)cn1 ZINC000096197077 436520433 /nfs/dbraw/zinc/52/04/33/436520433.db2.gz JZBNAPNCFJDSAA-UHFFFAOYSA-N 2 2 328.420 0.815 40 0 ECABLP COC(=O)C1=C(O)NC(N2CC[NH+](C)CC2)=[NH+][C@H]1c1ccccc1 ZINC000054121091 436545863 /nfs/dbraw/zinc/54/58/63/436545863.db2.gz ICYGTKXWRYSLGX-KGLIPLIRSA-N 2 2 330.388 0.250 40 0 ECABLP CCc1[nH+]ccn1CCC(=O)NC[C@@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257313481 436871037 /nfs/dbraw/zinc/87/10/37/436871037.db2.gz USRINTIPOWGZPK-SFHVURJKSA-N 2 2 343.431 0.988 40 0 ECABLP CCc1[nH+]ccn1CCC(=O)NC[C@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257313480 436871105 /nfs/dbraw/zinc/87/11/05/436871105.db2.gz USRINTIPOWGZPK-GOSISDBHSA-N 2 2 343.431 0.988 40 0 ECABLP C[NH+]1CCN(c2ncc3c(ccn(CCc4c[nH+]c[nH]4)c3=O)n2)CC1 ZINC000047165054 436412382 /nfs/dbraw/zinc/41/23/82/436412382.db2.gz JZKMGCVPUBCNHQ-UHFFFAOYSA-N 2 2 339.403 0.509 40 0 ECABLP C[NH+]1CCN(c2ncc3c(ccn(CCc4c[nH]c[nH+]4)c3=O)n2)CC1 ZINC000047165054 436412385 /nfs/dbraw/zinc/41/23/85/436412385.db2.gz JZKMGCVPUBCNHQ-UHFFFAOYSA-N 2 2 339.403 0.509 40 0 ECABLP Cn1c[nH+]c2c1C[C@H](COCc1ccncc1)N(C(=O)C[NH+](C)C)C2 ZINC000585094724 439627494 /nfs/dbraw/zinc/62/74/94/439627494.db2.gz JHFLNKQNHJUFFH-OAHLLOKOSA-N 2 2 343.431 0.847 40 0 ECABLP O=C(c1ccc(-n2cc[nH+]c2)nc1)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257205839 244133890 /nfs/dbraw/zinc/13/38/90/244133890.db2.gz BAURDKQQHQPNTG-SFHVURJKSA-N 2 2 341.415 0.940 40 0 ECABLP Cn1cc(C[N@H+]2CCc3[nH+]cc(CN4CC[NH+](C)CC4)n3CC2)cn1 ZINC000096196925 436520687 /nfs/dbraw/zinc/52/06/87/436520687.db2.gz UXRLRCSVNZZAGR-UHFFFAOYSA-N 3 2 343.479 0.422 40 0 ECABLP Cn1cc(C[N@@H+]2CCc3[nH+]cc(CN4CC[NH+](C)CC4)n3CC2)cn1 ZINC000096196925 436520691 /nfs/dbraw/zinc/52/06/91/436520691.db2.gz UXRLRCSVNZZAGR-UHFFFAOYSA-N 3 2 343.479 0.422 40 0 ECABLP Cn1c[nH+]cc1C[NH+]1CCC2(CC1)C[C@@H](NS(C)(=O)=O)CCO2 ZINC000108527465 436618734 /nfs/dbraw/zinc/61/87/34/436618734.db2.gz QAQXJHHWJQSDKQ-ZDUSSCGKSA-N 2 2 342.465 0.483 40 0 ECABLP Cn1c[nH+]cc1C[N@@H+]1CCC[C@@]2(CN(c3ccc(=O)n(C)c3)C2=O)C1 ZINC000585099580 439629962 /nfs/dbraw/zinc/62/99/62/439629962.db2.gz RCIHWSAZSXJLKT-SFHVURJKSA-N 2 2 341.415 0.748 40 0 ECABLP Cn1c[nH+]cc1C[N@H+]1CCC[C@@]2(CN(c3ccc(=O)n(C)c3)C2=O)C1 ZINC000585099580 439629966 /nfs/dbraw/zinc/62/99/66/439629966.db2.gz RCIHWSAZSXJLKT-SFHVURJKSA-N 2 2 341.415 0.748 40 0 ECABLP CC(C)[N@H+](C)CC(=O)N1CCc2[nH+]cc(CN3CCOCC3)n2CC1 ZINC000585110648 439630785 /nfs/dbraw/zinc/63/07/85/439630785.db2.gz RWTRFTRBBWTJIA-UHFFFAOYSA-N 2 2 349.479 0.440 40 0 ECABLP CC(C)[N@@H+](C)CC(=O)N1CCc2[nH+]cc(CN3CCOCC3)n2CC1 ZINC000585110648 439630789 /nfs/dbraw/zinc/63/07/89/439630789.db2.gz RWTRFTRBBWTJIA-UHFFFAOYSA-N 2 2 349.479 0.440 40 0 ECABLP CN(C(=O)/C=C/C[NH+]1CCOCC1)[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000585292073 439641301 /nfs/dbraw/zinc/64/13/01/439641301.db2.gz WRJOEFHGMPICNR-AXTNZVBRSA-N 2 2 334.420 0.294 40 0 ECABLP [NH3+]CCCCC(=O)NC[C@]1(O)CCN(c2cc[nH+]c3ccncc32)C1 ZINC000257206526 244135839 /nfs/dbraw/zinc/13/58/39/244135839.db2.gz BDWFRRQTTXIWTO-GOSISDBHSA-N 2 2 343.431 0.816 40 0 ECABLP Cc1[nH+]ccn1CC(=O)N1CCO[C@H](c2ncc(C[NH+](C)C)[nH]2)C1 ZINC000257219938 244183046 /nfs/dbraw/zinc/18/30/46/244183046.db2.gz DIXPTZMYVKURPO-AWEZNQCLSA-N 2 2 332.408 0.576 40 0 ECABLP Cc1[nH+]ccn1CC(=O)N1CCO[C@H](c2nc(C[NH+](C)C)c[nH]2)C1 ZINC000257219938 244183052 /nfs/dbraw/zinc/18/30/52/244183052.db2.gz DIXPTZMYVKURPO-AWEZNQCLSA-N 2 2 332.408 0.576 40 0 ECABLP O[C@@H]1C[N@H+](Cc2cccc(F)c2)CC[C@H]1[NH2+]CCN1CCOCC1 ZINC000019293879 212012731 /nfs/dbraw/zinc/01/27/31/212012731.db2.gz FETRAVXUFBRRHA-QZTJIDSGSA-N 2 2 337.439 0.683 40 0 ECABLP O[C@@H]1C[N@@H+](Cc2cccc(F)c2)CC[C@H]1[NH2+]CCN1CCOCC1 ZINC000019293879 212012733 /nfs/dbraw/zinc/01/27/33/212012733.db2.gz FETRAVXUFBRRHA-QZTJIDSGSA-N 2 2 337.439 0.683 40 0 ECABLP COc1ccc([C@@H]([NH3+])c2nnc(CC[NH+]3CCOCC3)[nH]2)cc1OC ZINC000095533843 436500582 /nfs/dbraw/zinc/50/05/82/436500582.db2.gz JJRWENQZNPPCLS-MRXNPFEDSA-N 2 2 347.419 0.745 40 0 ECABLP CC(C)n1cc[nH+]c1CN1CC[N@@H+](C2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257302899 436866927 /nfs/dbraw/zinc/86/69/27/436866927.db2.gz SEWVUFDXFIWACS-HNNXBMFYSA-N 2 2 349.479 0.862 40 0 ECABLP CC(C)n1cc[nH+]c1CN1CC[N@H+](C2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257302899 436866931 /nfs/dbraw/zinc/86/69/31/436866931.db2.gz SEWVUFDXFIWACS-HNNXBMFYSA-N 2 2 349.479 0.862 40 0 ECABLP [NH3+]Cc1cnn(-c2ccccc2C(=O)NCC[NH+]2CCOCC2)c1 ZINC000257334212 436875239 /nfs/dbraw/zinc/87/52/39/436875239.db2.gz YFAQEHNOOPDROX-UHFFFAOYSA-N 2 2 329.404 0.393 40 0 ECABLP O=C(C[N@@H+]1CCC[C@@H]1c1cncc(-n2cc[nH+]c2)n1)N1CCOCC1 ZINC000072378725 216181647 /nfs/dbraw/zinc/18/16/47/216181647.db2.gz VPEXGBIANMCELQ-OAHLLOKOSA-N 2 2 342.403 0.658 40 0 ECABLP O=C(C[N@H+]1CCC[C@@H]1c1cncc(-n2cc[nH+]c2)n1)N1CCOCC1 ZINC000072378725 216181649 /nfs/dbraw/zinc/18/16/49/216181649.db2.gz VPEXGBIANMCELQ-OAHLLOKOSA-N 2 2 342.403 0.658 40 0 ECABLP [NH3+]CCCC(=O)NC[C@@]1(O)CCN(c2cc[nH+]c3ccncc32)C1 ZINC000257224651 244194713 /nfs/dbraw/zinc/19/47/13/244194713.db2.gz FCSVWCGCMQZJGH-KRWDZBQOSA-N 2 2 329.404 0.426 40 0 ECABLP CN(C)C(=O)[C@H]1CN(Cc2c[nH]c[nH+]2)CC[N@@H+](C2CCOCC2)C1 ZINC000257314443 436870220 /nfs/dbraw/zinc/87/02/20/436870220.db2.gz UWZHXTOUXDETOE-AWEZNQCLSA-N 2 2 335.452 0.411 40 0 ECABLP CN(C)C(=O)[C@H]1CN(Cc2c[nH]c[nH+]2)CC[N@H+](C2CCOCC2)C1 ZINC000257314443 436870227 /nfs/dbraw/zinc/87/02/27/436870227.db2.gz UWZHXTOUXDETOE-AWEZNQCLSA-N 2 2 335.452 0.411 40 0 ECABLP CN(C)C(=O)[C@H]1CN(Cc2c[nH+]c[nH]2)CC[N@@H+](C2CCOCC2)C1 ZINC000257314443 436870234 /nfs/dbraw/zinc/87/02/34/436870234.db2.gz UWZHXTOUXDETOE-AWEZNQCLSA-N 2 2 335.452 0.411 40 0 ECABLP CN(C)C(=O)[C@H]1CN(Cc2c[nH+]c[nH]2)CC[N@H+](C2CCOCC2)C1 ZINC000257314443 436870238 /nfs/dbraw/zinc/87/02/38/436870238.db2.gz UWZHXTOUXDETOE-AWEZNQCLSA-N 2 2 335.452 0.411 40 0 ECABLP CC[NH+]1CCN(C2=[NH+][C@H](C(=O)Nc3ccccc3C)CC(=O)N2)CC1 ZINC000020029554 212094249 /nfs/dbraw/zinc/09/42/49/212094249.db2.gz VOKQLQWVFTUGJF-HNNXBMFYSA-N 2 2 343.431 0.816 40 0 ECABLP CCc1[nH+]ccn1CCC(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257264496 244355725 /nfs/dbraw/zinc/35/57/25/244355725.db2.gz LUQWFLWEWBZISW-CKEIUWERSA-N 2 2 336.436 0.176 40 0 ECABLP CC(=O)N[C@]12C[NH2+]C[C@H]1C[N@H+](Cc1ccnc(N3CCCC3)n1)CC2 ZINC000019713067 436109026 /nfs/dbraw/zinc/10/90/26/436109026.db2.gz IKQSYXQVIURFBL-MAUKXSAKSA-N 2 2 344.463 0.377 40 0 ECABLP CC(=O)N[C@]12C[NH2+]C[C@H]1C[N@@H+](Cc1ccnc(N3CCCC3)n1)CC2 ZINC000019713067 436109029 /nfs/dbraw/zinc/10/90/29/436109029.db2.gz IKQSYXQVIURFBL-MAUKXSAKSA-N 2 2 344.463 0.377 40 0 ECABLP C[NH+]1CCC([NH2+][C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)CC1 ZINC000077265380 436230767 /nfs/dbraw/zinc/23/07/67/436230767.db2.gz QVLJHRLMZVOVTM-ZACQAIPSSA-N 2 2 333.432 0.229 40 0 biogenic,in-vitro ECABLP COc1ccccc1[C@H]1C[NH2+]CCN1C(=O)CC[NH+]1CCOCC1 ZINC000257260001 436861106 /nfs/dbraw/zinc/86/11/06/436861106.db2.gz LAYPPSAQYRWPDV-MRXNPFEDSA-N 2 2 333.432 0.890 40 0 ECABLP O=C(CCCn1cc[nH+]c1)N1C[C@@H](O)[C@H]([NH+]2CCC(F)(F)CC2)C1 ZINC000257304805 436866972 /nfs/dbraw/zinc/86/69/72/436866972.db2.gz SNFARAOAQCZPAW-ZIAGYGMSSA-N 2 2 342.390 0.966 40 0 ECABLP Cc1[nH+]ccn1CC(=O)N[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257331913 436872648 /nfs/dbraw/zinc/87/26/48/436872648.db2.gz XUVCGCFWIBZKAU-BFYDXBDKSA-N 2 2 336.436 0.312 40 0 ECABLP Cc1cnc(N2C[C@H]3C[C@H](C(=O)N4CC[NH+](C)CC4)[N@H+](C)[C@H]3C2)nc1 ZINC000096182590 436519062 /nfs/dbraw/zinc/51/90/62/436519062.db2.gz FGAQFFFYKVUWMB-OAGGEKHMSA-N 2 2 344.463 0.068 40 0 ECABLP Cc1cnc(N2C[C@H]3C[C@H](C(=O)N4CC[NH+](C)CC4)[N@@H+](C)[C@H]3C2)nc1 ZINC000096182590 436519067 /nfs/dbraw/zinc/51/90/67/436519067.db2.gz FGAQFFFYKVUWMB-OAGGEKHMSA-N 2 2 344.463 0.068 40 0 ECABLP C[N@@H+](Cc1ccco1)C[C@H]1Cn2cc[nH+]c2CN(S(C)(=O)=O)C1 ZINC000096188693 436521324 /nfs/dbraw/zinc/52/13/24/436521324.db2.gz IOUIEIVUILDTEE-ZDUSSCGKSA-N 2 2 338.433 1.000 40 0 ECABLP C[N@H+](Cc1ccco1)C[C@H]1Cn2cc[nH+]c2CN(S(C)(=O)=O)C1 ZINC000096188693 436521326 /nfs/dbraw/zinc/52/13/26/436521326.db2.gz IOUIEIVUILDTEE-ZDUSSCGKSA-N 2 2 338.433 1.000 40 0 ECABLP Cn1ccnc1C[NH+]1CCC2(C[C@H]([NH+]3CCN(C)CC3)CO2)CC1 ZINC000096220821 436525247 /nfs/dbraw/zinc/52/52/47/436525247.db2.gz SHQLZDXXWAETGF-INIZCTEOSA-N 2 2 333.480 0.791 40 0 ECABLP Cn1ccnc1C[NH+]1CCC2(C[C@H](N3CC[NH+](C)CC3)CO2)CC1 ZINC000096220821 436525250 /nfs/dbraw/zinc/52/52/50/436525250.db2.gz SHQLZDXXWAETGF-INIZCTEOSA-N 2 2 333.480 0.791 40 0 ECABLP CCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccnc2)[nH+]1 ZINC000328963473 437294230 /nfs/dbraw/zinc/29/42/30/437294230.db2.gz BONNZIJTIKHFDD-UHFFFAOYSA-N 2 2 341.463 0.474 40 0 ECABLP O=C(c1ccc(-n2cc[nH+]c2)nc1)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257205838 244134291 /nfs/dbraw/zinc/13/42/91/244134291.db2.gz BAURDKQQHQPNTG-GOSISDBHSA-N 2 2 341.415 0.940 40 0 ECABLP CC[NH+]1CCN(C2=[NH+][C@H](c3ccccc3)C(C(=O)OC)=C(O)N2)CC1 ZINC000054121089 214216247 /nfs/dbraw/zinc/21/62/47/214216247.db2.gz FQBNKBBVURYZHV-HUUCEWRRSA-N 2 2 344.415 0.640 40 0 ECABLP C[NH+]1CCC([NH2+][C@@H]2CO[C@H](CNC(=O)CC(C)(C)C)[C@H]2O)CC1 ZINC000077265321 436231883 /nfs/dbraw/zinc/23/18/83/436231883.db2.gz XVDRITLRVTYMRY-FMKPAKJESA-N 2 2 327.469 0.351 40 0 biogenic,in-vitro ECABLP Cn1cccc1C(=O)NCc1c[nH+]c2n1CC[N@H+]([C@@H]1CCOC1)CC2 ZINC000096197072 436521525 /nfs/dbraw/zinc/52/15/25/436521525.db2.gz XPYHYMTYVISUIY-CQSZACIVSA-N 2 2 343.431 0.799 40 0 ECABLP Cn1cccc1C(=O)NCc1c[nH+]c2n1CC[N@@H+]([C@@H]1CCOC1)CC2 ZINC000096197072 436521528 /nfs/dbraw/zinc/52/15/28/436521528.db2.gz XPYHYMTYVISUIY-CQSZACIVSA-N 2 2 343.431 0.799 40 0 ECABLP C[NH+](C)CCN1CC[N@H+](C)C2(CCN(c3cnccn3)CC2)C1=O ZINC000096230062 436527204 /nfs/dbraw/zinc/52/72/04/436527204.db2.gz CTIDTCCEBGPQOR-UHFFFAOYSA-N 2 2 332.452 0.151 40 0 ECABLP C[NH+](C)CCN1CC[N@@H+](C)C2(CCN(c3cnccn3)CC2)C1=O ZINC000096230062 436527205 /nfs/dbraw/zinc/52/72/05/436527205.db2.gz CTIDTCCEBGPQOR-UHFFFAOYSA-N 2 2 332.452 0.151 40 0 ECABLP CC(C)Nc1nc(NCC[NH+]2CCOCC2)cc(-c2ccncc2)[nH+]1 ZINC000328980043 437296561 /nfs/dbraw/zinc/29/65/61/437296561.db2.gz GLCAHAJEZHUTOF-UHFFFAOYSA-N 2 2 342.447 0.947 40 0 ECABLP CN1CC[NH+]([C@H]2CCN(C(=O)CCCn3cc[nH+]c3)CC[C@@H]2O)CC1 ZINC000257201703 244120159 /nfs/dbraw/zinc/12/01/59/244120159.db2.gz AIQVCDYUMSORMT-IRXDYDNUSA-N 2 2 349.479 0.263 40 0 ECABLP CC[NH+](CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccccc2OC)[C@@H]1O ZINC000012483640 211392464 /nfs/dbraw/zinc/39/24/64/211392464.db2.gz KCTBWWZPDORMQG-HSFUPAIVSA-N 2 2 336.432 0.980 40 0 biogenic,in-vitro ECABLP Cn1ccnc1C(=O)NCc1c[nH+]c2n1CC[N@H+]([C@@H]1CCOC1)CC2 ZINC000096197086 436521688 /nfs/dbraw/zinc/52/16/88/436521688.db2.gz UWGJDFFXFHWKLD-CYBMUJFWSA-N 2 2 344.419 0.194 40 0 ECABLP Cn1ccnc1C(=O)NCc1c[nH+]c2n1CC[N@@H+]([C@@H]1CCOC1)CC2 ZINC000096197086 436521691 /nfs/dbraw/zinc/52/16/91/436521691.db2.gz UWGJDFFXFHWKLD-CYBMUJFWSA-N 2 2 344.419 0.194 40 0 ECABLP CC(C)[C@H](CO)Nc1nc(NCC[NH+]2CCOCC2)cc(C2CC2)[nH+]1 ZINC000329040199 437308163 /nfs/dbraw/zinc/30/81/63/437308163.db2.gz SBFKFDSFQFROJD-INIZCTEOSA-N 2 2 349.479 1.527 40 0 ECABLP CC[NH+](CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccc(OC)cc2)[C@@H]1O ZINC000012483551 211392209 /nfs/dbraw/zinc/39/22/09/211392209.db2.gz AWGVZAALCGUFAS-HSFUPAIVSA-N 2 2 336.432 0.980 40 0 biogenic,in-vitro ECABLP O=C(CCn1cc[nH+]c1)NC[C@@]1(O)CCCN(c2cccc[nH+]2)C1 ZINC000257325168 436873275 /nfs/dbraw/zinc/87/32/75/436873275.db2.gz WRTDVTRMNHBFCK-KRWDZBQOSA-N 2 2 329.404 0.816 40 0 ECABLP O=C(C=Cc1c[nH]c[nH+]1)N[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585291205 439642290 /nfs/dbraw/zinc/64/22/90/439642290.db2.gz NEOUZDBFFINZAJ-SYFBOWRASA-N 2 2 334.420 0.543 40 0 ECABLP CNc1nc([C@H]2CCN(C(=O)C[NH+](C)C)C2)nc2c1CC[N@H+](C)C2 ZINC000072376519 216178743 /nfs/dbraw/zinc/17/87/43/216178743.db2.gz RNDDCLNWDUGNLZ-LBPRGKRZSA-N 2 2 332.452 0.384 40 0 ECABLP CNc1nc([C@H]2CCN(C(=O)C[NH+](C)C)C2)nc2c1CC[N@@H+](C)C2 ZINC000072376519 216178747 /nfs/dbraw/zinc/17/87/47/216178747.db2.gz RNDDCLNWDUGNLZ-LBPRGKRZSA-N 2 2 332.452 0.384 40 0 ECABLP C[NH+]1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CC[N@@H+]3Cc3ccncc3)O2)CC1 ZINC000096057348 436507166 /nfs/dbraw/zinc/50/71/66/436507166.db2.gz RWIQAMSIIZUCPV-KURKYZTESA-N 2 2 344.459 0.978 40 0 ECABLP C[NH+]1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CC[N@H+]3Cc3ccncc3)O2)CC1 ZINC000096057348 436507169 /nfs/dbraw/zinc/50/71/69/436507169.db2.gz RWIQAMSIIZUCPV-KURKYZTESA-N 2 2 344.459 0.978 40 0 ECABLP Cn1cc[nH+]c1CNC(=O)[C@H]1C[C@H]2[C@H](CC[N@@H+]2Cc2cccnc2)O1 ZINC000096063820 436508752 /nfs/dbraw/zinc/50/87/52/436508752.db2.gz ZOUWVDHCBQMFAF-HRCADAONSA-N 2 2 341.415 0.863 40 0 ECABLP Cn1cc[nH+]c1CNC(=O)[C@H]1C[C@H]2[C@H](CC[N@H+]2Cc2cccnc2)O1 ZINC000096063820 436508757 /nfs/dbraw/zinc/50/87/57/436508757.db2.gz ZOUWVDHCBQMFAF-HRCADAONSA-N 2 2 341.415 0.863 40 0 ECABLP CNC(=O)c1cccc([C@H]2C[NH2+]CCN2C(=O)CCn2cc[nH+]c2)c1 ZINC000257238880 244237378 /nfs/dbraw/zinc/23/73/78/244237378.db2.gz HMXVJRIJXYRKGG-MRXNPFEDSA-N 2 2 341.415 0.806 40 0 ECABLP Cc1nc(N2CC[N@@H+](C3CCOCC3)C[C@H](C(=O)N(C)C)C2)cc[nH+]1 ZINC000257206507 436859255 /nfs/dbraw/zinc/85/92/55/436859255.db2.gz BDUJYNNUGOJOJC-HNNXBMFYSA-N 2 2 347.463 0.790 40 0 ECABLP Cc1nc(N2CC[N@H+](C3CCOCC3)C[C@H](C(=O)N(C)C)C2)cc[nH+]1 ZINC000257206507 436859259 /nfs/dbraw/zinc/85/92/59/436859259.db2.gz BDUJYNNUGOJOJC-HNNXBMFYSA-N 2 2 347.463 0.790 40 0 ECABLP CNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccnc2)[nH+]1 ZINC000329059570 437311761 /nfs/dbraw/zinc/31/17/61/437311761.db2.gz WHSKTVHKQNVCFD-UHFFFAOYSA-N 2 2 327.436 0.083 40 0 ECABLP Cn1nnc2c1[C@@H](COCC[NH+](C)C)C[N@H+](Cc1ccncc1)C2 ZINC000096060676 436509243 /nfs/dbraw/zinc/50/92/43/436509243.db2.gz HLHIEIYQUOEJFM-OAHLLOKOSA-N 2 2 330.436 0.888 40 0 ECABLP Cn1nnc2c1[C@@H](COCC[NH+](C)C)C[N@@H+](Cc1ccncc1)C2 ZINC000096060676 436509246 /nfs/dbraw/zinc/50/92/46/436509246.db2.gz HLHIEIYQUOEJFM-OAHLLOKOSA-N 2 2 330.436 0.888 40 0 ECABLP Cn1ccnc1C[NH+]1CCC2(CC1)CN(CC[NH+](C)C)C(=O)CO2 ZINC000096201352 436522868 /nfs/dbraw/zinc/52/28/68/436522868.db2.gz LMVTUYGKVBTYLQ-UHFFFAOYSA-N 2 2 335.452 0.175 40 0 ECABLP C[NH+]1CCN(C[C@]2(O)CCN(C(=O)[C@]3(C)CCCC[N@@H+]3C)C2)CC1 ZINC000248077229 436799755 /nfs/dbraw/zinc/79/97/55/436799755.db2.gz HOMKOLMDEUFOBL-ZWKOTPCHSA-N 2 2 338.496 0.072 40 0 ECABLP C[NH+]1CCN(C[C@]2(O)CCN(C(=O)[C@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000248077229 436799756 /nfs/dbraw/zinc/79/97/56/436799756.db2.gz HOMKOLMDEUFOBL-ZWKOTPCHSA-N 2 2 338.496 0.072 40 0 ECABLP Cc1cc(N2CC[C@@](O)(CN(C)C(=O)CC[NH3+])C2)c2cnccc2[nH+]1 ZINC000257216243 244168392 /nfs/dbraw/zinc/16/83/92/244168392.db2.gz CTRKGYIOJCUFNQ-GOSISDBHSA-N 2 2 343.431 0.687 40 0 ECABLP CCc1[nH]c(CN2CC[N@@H+](C3CCOCC3)C[C@@H](C(N)=O)C2)c(C)[nH+]1 ZINC000257216328 244168494 /nfs/dbraw/zinc/16/84/94/244168494.db2.gz CUBDARRWSZNABH-AWEZNQCLSA-N 2 2 349.479 0.679 40 0 ECABLP CCc1[nH]c(CN2CC[N@H+](C3CCOCC3)C[C@@H](C(N)=O)C2)c(C)[nH+]1 ZINC000257216328 244168502 /nfs/dbraw/zinc/16/85/02/244168502.db2.gz CUBDARRWSZNABH-AWEZNQCLSA-N 2 2 349.479 0.679 40 0 ECABLP CNC(=O)[C@H]1CN(C(=O)Cc2c(C)[nH+]c3ccccn32)CC[N@H+](C)C1 ZINC000257224200 244195548 /nfs/dbraw/zinc/19/55/48/244195548.db2.gz FASFJVIRZUQIDG-CQSZACIVSA-N 2 2 343.431 0.321 40 0 ECABLP CNC(=O)[C@H]1CN(C(=O)Cc2c(C)[nH+]c3ccccn32)CC[N@@H+](C)C1 ZINC000257224200 244195557 /nfs/dbraw/zinc/19/55/57/244195557.db2.gz FASFJVIRZUQIDG-CQSZACIVSA-N 2 2 343.431 0.321 40 0 ECABLP C[NH+]1CCC([N@@H+]2CC[C@@](C)(O)[C@H](n3cnc4c3ncnc4N)C2)CC1 ZINC000257249012 277028348 /nfs/dbraw/zinc/02/83/48/277028348.db2.gz JGIGPFKLWVTVQX-CXAGYDPISA-N 2 2 345.451 0.501 40 0 ECABLP C[NH+]1CCC([N@H+]2CC[C@@](C)(O)[C@H](n3cnc4c3ncnc4N)C2)CC1 ZINC000257249012 277028350 /nfs/dbraw/zinc/02/83/50/277028350.db2.gz JGIGPFKLWVTVQX-CXAGYDPISA-N 2 2 345.451 0.501 40 0 ECABLP COC(=O)C1=C(O)NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000054121095 214216748 /nfs/dbraw/zinc/21/67/48/214216748.db2.gz ICYGTKXWRYSLGX-ZIAGYGMSSA-N 2 2 330.388 0.250 40 0 ECABLP Cc1[nH+]c2ccccn2c1CC(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257204989 244130200 /nfs/dbraw/zinc/13/02/00/244130200.db2.gz AXDKJTDBPGGZOD-HZPDHXFCSA-N 2 2 328.416 0.853 40 0 ECABLP CC(=O)N1CC[N@@H+](C)C[C@H]1C(=O)N1CCC(c2c[nH+]cn2C)CC1 ZINC000257242129 244248313 /nfs/dbraw/zinc/24/83/13/244248313.db2.gz IBFSZHGZQLFNDW-INIZCTEOSA-N 2 2 333.436 0.289 40 0 ECABLP CC(=O)N1CC[N@H+](C)C[C@H]1C(=O)N1CCC(c2c[nH+]cn2C)CC1 ZINC000257242129 244248317 /nfs/dbraw/zinc/24/83/17/244248317.db2.gz IBFSZHGZQLFNDW-INIZCTEOSA-N 2 2 333.436 0.289 40 0 ECABLP CN(C)C(=O)[C@@H]1CN(Cc2c[nH+]cn2C)CC[N@@H+](C2CCOCC2)C1 ZINC000257263388 244352170 /nfs/dbraw/zinc/35/21/70/244352170.db2.gz LPRMDIVBEQANBT-OAHLLOKOSA-N 2 2 349.479 0.421 40 0 ECABLP CN(C)C(=O)[C@@H]1CN(Cc2c[nH+]cn2C)CC[N@H+](C2CCOCC2)C1 ZINC000257263388 244352173 /nfs/dbraw/zinc/35/21/73/244352173.db2.gz LPRMDIVBEQANBT-OAHLLOKOSA-N 2 2 349.479 0.421 40 0 ECABLP CNC(=O)[C@@H]1CN(Cc2[nH+]ccn2C)CC[N@@H+](C2CCOCC2)C1 ZINC000257264529 244359052 /nfs/dbraw/zinc/35/90/52/244359052.db2.gz LUVPWYBHPUVAAU-CQSZACIVSA-N 2 2 335.452 0.079 40 0 ECABLP CNC(=O)[C@@H]1CN(Cc2[nH+]ccn2C)CC[N@H+](C2CCOCC2)C1 ZINC000257264529 244359060 /nfs/dbraw/zinc/35/90/60/244359060.db2.gz LUVPWYBHPUVAAU-CQSZACIVSA-N 2 2 335.452 0.079 40 0 ECABLP CCOC(=O)Cn1c2ccccc2n(CC[NH+]2CCOCC2)c1=[NH2+] ZINC000005796338 435995303 /nfs/dbraw/zinc/99/53/03/435995303.db2.gz PYMHAQFIFZURJT-UHFFFAOYSA-N 2 2 332.404 0.818 40 0 ECABLP Cn1cc(C(=O)NCc2c[nH+]c3n2CC[N@H+]([C@H]2CCOC2)CC3)cn1 ZINC000096197080 436520572 /nfs/dbraw/zinc/52/05/72/436520572.db2.gz KHELIIGPGZLJEH-AWEZNQCLSA-N 2 2 344.419 0.194 40 0 ECABLP Cn1cc(C(=O)NCc2c[nH+]c3n2CC[N@@H+]([C@H]2CCOC2)CC3)cn1 ZINC000096197080 436520576 /nfs/dbraw/zinc/52/05/76/436520576.db2.gz KHELIIGPGZLJEH-AWEZNQCLSA-N 2 2 344.419 0.194 40 0 ECABLP C[C@@H]1c2ncc(CN3CC[NH+](C)CC3)n2CC[N@H+]1Cc1cnn(C)c1 ZINC000096062008 436508932 /nfs/dbraw/zinc/50/89/32/436508932.db2.gz JIBHXICIRXCBOZ-OAHLLOKOSA-N 2 2 343.479 0.941 40 0 ECABLP C[C@@H]1c2ncc(CN3CC[NH+](C)CC3)n2CC[N@@H+]1Cc1cnn(C)c1 ZINC000096062008 436508937 /nfs/dbraw/zinc/50/89/37/436508937.db2.gz JIBHXICIRXCBOZ-OAHLLOKOSA-N 2 2 343.479 0.941 40 0 ECABLP CCn1nnc2c1[C@H](COCC[NH+](C)C)C[N@H+](Cc1cnn(C)c1)C2 ZINC000096060859 436509053 /nfs/dbraw/zinc/50/90/53/436509053.db2.gz LWACESJLBRWFBE-HNNXBMFYSA-N 2 2 347.467 0.709 40 0 ECABLP CCn1nnc2c1[C@H](COCC[NH+](C)C)C[N@@H+](Cc1cnn(C)c1)C2 ZINC000096060859 436509058 /nfs/dbraw/zinc/50/90/58/436509058.db2.gz LWACESJLBRWFBE-HNNXBMFYSA-N 2 2 347.467 0.709 40 0 ECABLP Cn1cc[nH+]c1CN1CCC2(CC1)C(=O)N(C)CC[N@H+]2CC1CC1 ZINC000096230279 436527444 /nfs/dbraw/zinc/52/74/44/436527444.db2.gz IQFVNFQOLXRIHK-UHFFFAOYSA-N 2 2 331.464 0.939 40 0 ECABLP Cn1cc[nH+]c1CN1CCC2(CC1)C(=O)N(C)CC[N@@H+]2CC1CC1 ZINC000096230279 436527446 /nfs/dbraw/zinc/52/74/46/436527446.db2.gz IQFVNFQOLXRIHK-UHFFFAOYSA-N 2 2 331.464 0.939 40 0 ECABLP Cc1ncc(C[NH+](C)C)c([C@H]2CCC[N@@H+]2CC(=O)N2CCOCC2)n1 ZINC000257325177 436872397 /nfs/dbraw/zinc/87/23/97/436872397.db2.gz WRUIKKCICVAHHA-MRXNPFEDSA-N 2 2 347.463 0.842 40 0 ECABLP Cc1ncc(C[NH+](C)C)c([C@H]2CCC[N@H+]2CC(=O)N2CCOCC2)n1 ZINC000257325177 436872399 /nfs/dbraw/zinc/87/23/99/436872399.db2.gz WRUIKKCICVAHHA-MRXNPFEDSA-N 2 2 347.463 0.842 40 0 ECABLP CN1[C@@H](C(=O)N2CC[NH+](C)CC2)C[C@@H]2C[N@H+](Cc3ccoc3)C[C@@H]21 ZINC000306124391 437164948 /nfs/dbraw/zinc/16/49/48/437164948.db2.gz BOKRNVDHIWDNME-ZACQAIPSSA-N 2 2 332.448 0.558 40 0 ECABLP CC[NH+](CC)CC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2c[nH+]cn21 ZINC000306127033 437165797 /nfs/dbraw/zinc/16/57/97/437165797.db2.gz FLYYESWGNGADPL-CYBMUJFWSA-N 2 2 329.470 0.778 40 0 ECABLP Nc1nc(N)c2c([nH+]1)OC1(C2)CCN(C(=O)C[C@H]2CCC[NH2+]C2)CC1 ZINC000257207440 295369369 /nfs/dbraw/zinc/36/93/69/295369369.db2.gz BHTCHLCKQRWRHZ-LLVKDONJSA-N 2 2 346.435 0.327 40 0 ECABLP Nc1nc2c(c(N)[nH+]1)CC1(CCN(C(=O)C[C@H]3CCC[NH2+]C3)CC1)O2 ZINC000257207440 295369371 /nfs/dbraw/zinc/36/93/71/295369371.db2.gz BHTCHLCKQRWRHZ-LLVKDONJSA-N 2 2 346.435 0.327 40 0 ECABLP Cn1ccnc1C(=O)NCc1c[nH+]c2n1CC[N@@H+](CC1CC1)CC2 ZINC000096197085 436520972 /nfs/dbraw/zinc/52/09/72/436520972.db2.gz NSCBHOHTLDDOJP-UHFFFAOYSA-N 2 2 328.420 0.815 40 0 ECABLP Cn1ccnc1C(=O)NCc1c[nH+]c2n1CC[N@H+](CC1CC1)CC2 ZINC000096197085 436520975 /nfs/dbraw/zinc/52/09/75/436520975.db2.gz NSCBHOHTLDDOJP-UHFFFAOYSA-N 2 2 328.420 0.815 40 0 ECABLP C[NH+]1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CC[N@@H+]3Cc3ccncc3)O2)CC1 ZINC000096057510 436506870 /nfs/dbraw/zinc/50/68/70/436506870.db2.gz RWIQAMSIIZUCPV-KZNAEPCWSA-N 2 2 344.459 0.978 40 0 ECABLP C[NH+]1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CC[N@H+]3Cc3ccncc3)O2)CC1 ZINC000096057510 436506873 /nfs/dbraw/zinc/50/68/73/436506873.db2.gz RWIQAMSIIZUCPV-KZNAEPCWSA-N 2 2 344.459 0.978 40 0 ECABLP [NH3+]CCC(=O)NCC1(O)CCN(c2cc[nH+]c3ccncc32)CC1 ZINC000257291864 436863920 /nfs/dbraw/zinc/86/39/20/436863920.db2.gz QIYBWRGFXXTSSJ-UHFFFAOYSA-N 2 2 329.404 0.426 40 0 ECABLP O=C(CCn1cc[nH+]c1)N1C[C@@H](O)[C@H]([NH+]2CCC(F)(F)CC2)C1 ZINC000257199640 244116458 /nfs/dbraw/zinc/11/64/58/244116458.db2.gz AAGAPLQGXXOMNO-CHWSQXEVSA-N 2 2 328.363 0.576 40 0 ECABLP C[NH+]1CCC(Cc2cnc(CNC(=O)Cn3cc[nH+]c3)cn2)CC1 ZINC000257212207 244153577 /nfs/dbraw/zinc/15/35/77/244153577.db2.gz CCIVHFROUSYSAG-UHFFFAOYSA-N 2 2 328.420 0.874 40 0 ECABLP CN(C)C(=O)[C@@H]1CN(Cc2[nH+]ccn2C)CC[N@@H+](C2CCOCC2)C1 ZINC000257251181 244269627 /nfs/dbraw/zinc/26/96/27/244269627.db2.gz JPTHHSXWVXSKRU-OAHLLOKOSA-N 2 2 349.479 0.421 40 0 ECABLP CN(C)C(=O)[C@@H]1CN(Cc2[nH+]ccn2C)CC[N@H+](C2CCOCC2)C1 ZINC000257251181 244269635 /nfs/dbraw/zinc/26/96/35/244269635.db2.gz JPTHHSXWVXSKRU-OAHLLOKOSA-N 2 2 349.479 0.421 40 0 ECABLP CCc1[nH]c(C[N@@H+]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(O)C2)c(C)[nH+]1 ZINC000257264327 244356380 /nfs/dbraw/zinc/35/63/80/244356380.db2.gz LTYBNPBXNKSJRO-CXAGYDPISA-N 2 2 347.419 0.741 40 0 ECABLP CCc1[nH]c(C[N@H+]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(O)C2)c(C)[nH+]1 ZINC000257264327 244356385 /nfs/dbraw/zinc/35/63/85/244356385.db2.gz LTYBNPBXNKSJRO-CXAGYDPISA-N 2 2 347.419 0.741 40 0 ECABLP Cc1cc(=O)n2c(n1)NC(N1CC[NH+](C)CC1)=[NH+][C@H]2c1cccnc1 ZINC000009265098 211060004 /nfs/dbraw/zinc/06/00/04/211060004.db2.gz YQAJJUMKNYTPCX-OAHLLOKOSA-N 2 2 339.403 0.523 40 0 ECABLP Cn1ccnc1C(=O)NCc1c[nH+]c2n1CC[N@H+]([C@H]1CCOC1)CC2 ZINC000096197087 436521156 /nfs/dbraw/zinc/52/11/56/436521156.db2.gz UWGJDFFXFHWKLD-ZDUSSCGKSA-N 2 2 344.419 0.194 40 0 ECABLP Cn1ccnc1C(=O)NCc1c[nH+]c2n1CC[N@@H+]([C@H]1CCOC1)CC2 ZINC000096197087 436521158 /nfs/dbraw/zinc/52/11/58/436521158.db2.gz UWGJDFFXFHWKLD-ZDUSSCGKSA-N 2 2 344.419 0.194 40 0 ECABLP O=C(c1ccc(-n2cc[nH+]c2)nc1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257315354 436871357 /nfs/dbraw/zinc/87/13/57/436871357.db2.gz VAYPJKXCEAJTIW-HUUCEWRRSA-N 2 2 327.388 0.548 40 0 ECABLP Cc1cncc(OC[C@@H]2Cc3c([nH+]cn3C)CN2C(=O)C[NH+](C)C)n1 ZINC000585094560 439628056 /nfs/dbraw/zinc/62/80/56/439628056.db2.gz BBTNJYGGEKXJMA-ZDUSSCGKSA-N 2 2 344.419 0.412 40 0 ECABLP C[NH2+][C@@H]1CO[C@@H]2CCN(C(=O)CCn3cc[nH+]c3)C[C@@H]2C[C@@]1(C)O ZINC000257267954 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Cc1noc(C)c1CN1C[C@H]2C[C@H](C(=O)NCC[NH+](C)C)[N@@H+](C)[C@H]2C1 ZINC000096182621 436518713 /nfs/dbraw/zinc/51/87/13/436518713.db2.gz MMMXRSDKXNDDHV-OIISXLGYSA-N 2 2 349.479 0.474 40 0 ECABLP Cc1noc(C)c1CN1C[C@H]2C[C@H](C(=O)NCC[NH+](C)C)[N@H+](C)[C@H]2C1 ZINC000096182621 436518716 /nfs/dbraw/zinc/51/87/16/436518716.db2.gz MMMXRSDKXNDDHV-OIISXLGYSA-N 2 2 349.479 0.474 40 0 ECABLP C[NH+]1CCN([C@@H]2C[N@H+](Cc3ccc(OCCCO)cc3)C[C@@H]2O)CC1 ZINC000585269907 439636474 /nfs/dbraw/zinc/63/64/74/439636474.db2.gz PRWLMEXVNYDZIG-MOPGFXCFSA-N 2 2 349.475 0.240 40 0 ECABLP C[NH+]1CCN([C@@H]2C[N@@H+](Cc3ccc(OCCCO)cc3)C[C@@H]2O)CC1 ZINC000585269907 439636478 /nfs/dbraw/zinc/63/64/78/439636478.db2.gz PRWLMEXVNYDZIG-MOPGFXCFSA-N 2 2 349.475 0.240 40 0 ECABLP C(C[NH+]1CCOCC1)OC[C@@H]1CC[C@H]2[C@H](CC[N@@H+]2[C@H]2CCOC2)O1 ZINC000247899414 436798521 /nfs/dbraw/zinc/79/85/21/436798521.db2.gz VNUKIGKABVFRSG-XSLAGTTESA-N 2 2 340.464 0.746 40 0 ECABLP C(C[NH+]1CCOCC1)OC[C@@H]1CC[C@H]2[C@H](CC[N@H+]2[C@H]2CCOC2)O1 ZINC000247899414 436798525 /nfs/dbraw/zinc/79/85/25/436798525.db2.gz VNUKIGKABVFRSG-XSLAGTTESA-N 2 2 340.464 0.746 40 0 ECABLP C[NH+](C)[C@H]1CN(Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@@H]1O ZINC000257338593 436874864 /nfs/dbraw/zinc/87/48/64/436874864.db2.gz YYCPGTBXEJMDGV-OALUTQOASA-N 2 2 349.475 0.504 40 0 ECABLP C[NH+](C)CCNc1nc(NCCC2CC[NH2+]CC2)cc(C2CC2)[nH+]1 ZINC000329039705 437307860 /nfs/dbraw/zinc/30/78/60/437307860.db2.gz RYWGMXYNQYKTRH-UHFFFAOYSA-N 3 2 332.496 0.973 40 0 ECABLP CN(C(=O)C=Cc1c[nH]c[nH+]1)[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585290453 439641262 /nfs/dbraw/zinc/64/12/62/439641262.db2.gz DHGIMNQXNITDOD-LZYNDVPASA-N 2 2 348.447 0.886 40 0 ECABLP Cc1cc(N2CC[C@@](O)(CNC(=O)C[NH+]3CCC(C)CC3)C2)nc[nH+]1 ZINC000257216650 244171581 /nfs/dbraw/zinc/17/15/81/244171581.db2.gz CVNOVLCFQYUSPY-GOSISDBHSA-N 2 2 347.463 0.574 40 0 ECABLP CNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccncc2)[nH+]1 ZINC000328958450 437292404 /nfs/dbraw/zinc/29/24/04/437292404.db2.gz AOMCYBSZRDAVNV-UHFFFAOYSA-N 2 2 327.436 0.083 40 0 ECABLP CCc1[nH+]ccn1CC(=O)NC[C@]1(O)CCCN(c2cccc[nH+]2)C1 ZINC000257270085 244373145 /nfs/dbraw/zinc/37/31/45/244373145.db2.gz MSRYILSBSJDBPN-GOSISDBHSA-N 2 2 343.431 0.988 40 0 ECABLP C[NH+]1CCN(C[C@H]2Cn3ccnc3C[N@H+](C[C@@H]3CCOC3)C2)CC1 ZINC000096188537 290046960 /nfs/dbraw/zinc/04/69/60/290046960.db2.gz GLEVNPSKTIISFW-DLBZAZTESA-N 2 2 333.480 0.599 40 0 ECABLP C[NH+]1CCN(C[C@H]2Cn3ccnc3C[N@@H+](C[C@@H]3CCOC3)C2)CC1 ZINC000096188537 290046962 /nfs/dbraw/zinc/04/69/62/290046962.db2.gz GLEVNPSKTIISFW-DLBZAZTESA-N 2 2 333.480 0.599 40 0 ECABLP C[NH+](C)CCOC[C@H]1Cn2cc[nH+]c2CN(C(=O)[C@@H]2CCOC2)C1 ZINC000096066823 436508214 /nfs/dbraw/zinc/50/82/14/436508214.db2.gz HQCZBGBQIVJGAH-LSDHHAIUSA-N 2 2 336.436 0.456 40 0 ECABLP CCNc1nc(NCC[NH+]2CCOCC2)cc(-c2ccncc2)[nH+]1 ZINC000329068256 437311475 /nfs/dbraw/zinc/31/14/75/437311475.db2.gz YNOFKGCPRSLFLK-UHFFFAOYSA-N 2 2 328.420 0.558 40 0 ECABLP Cc1cncc(C[NH+]2CCC([N@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)c1 ZINC000585291573 439641318 /nfs/dbraw/zinc/64/13/18/439641318.db2.gz QIJIIMUCHBLDAX-KURKYZTESA-N 2 2 335.448 0.407 40 0 ECABLP CNC(=O)C1([N@@H+]2CCC[C@H]2C(=O)N2CC[NH+](C)CC2)CCCCC1 ZINC000096113088 436514145 /nfs/dbraw/zinc/51/41/45/436514145.db2.gz GICXOZXOAPDORT-HNNXBMFYSA-N 2 2 336.480 0.674 40 0 biogenic,in-vitro ECABLP CNC(=O)C1([N@H+]2CCC[C@H]2C(=O)N2CC[NH+](C)CC2)CCCCC1 ZINC000096113088 436514149 /nfs/dbraw/zinc/51/41/49/436514149.db2.gz GICXOZXOAPDORT-HNNXBMFYSA-N 2 2 336.480 0.674 40 0 biogenic,in-vitro ECABLP C[NH+](C)CC(=O)N1CCC2(CC1)C[N@H+](Cc1ccccn1)CCO2 ZINC000096158849 436518382 /nfs/dbraw/zinc/51/83/82/436518382.db2.gz FHRRQZXUTMLHNJ-UHFFFAOYSA-N 2 2 332.448 0.837 40 0 ECABLP C[NH+](C)CC(=O)N1CCC2(CC1)C[N@@H+](Cc1ccccn1)CCO2 ZINC000096158849 436518384 /nfs/dbraw/zinc/51/83/84/436518384.db2.gz FHRRQZXUTMLHNJ-UHFFFAOYSA-N 2 2 332.448 0.837 40 0 ECABLP Cn1nnc2c1[C@H](COCC[NH+](C)C)C[N@H+](Cc1cccnc1)C2 ZINC000096060675 436508144 /nfs/dbraw/zinc/50/81/44/436508144.db2.gz FTUMKSYARKXUKP-HNNXBMFYSA-N 2 2 330.436 0.888 40 0 ECABLP Cn1nnc2c1[C@H](COCC[NH+](C)C)C[N@@H+](Cc1cccnc1)C2 ZINC000096060675 436508146 /nfs/dbraw/zinc/50/81/46/436508146.db2.gz FTUMKSYARKXUKP-HNNXBMFYSA-N 2 2 330.436 0.888 40 0 ECABLP CN(C[C@@]1(O)CCN(c2cccc3[nH+]ccn32)C1)C(=O)CCCC[NH3+] ZINC000257230934 244213707 /nfs/dbraw/zinc/21/37/07/244213707.db2.gz GENOATUIKBIAGJ-SFHVURJKSA-N 2 2 345.447 0.863 40 0 ECABLP CN(C)C(=O)[C@H]1CN(Cc2[nH+]ccn2C)CC[N@@H+](C2CCOCC2)C1 ZINC000257251180 244269694 /nfs/dbraw/zinc/26/96/94/244269694.db2.gz JPTHHSXWVXSKRU-HNNXBMFYSA-N 2 2 349.479 0.421 40 0 ECABLP CN(C)C(=O)[C@H]1CN(Cc2[nH+]ccn2C)CC[N@H+](C2CCOCC2)C1 ZINC000257251180 244269699 /nfs/dbraw/zinc/26/96/99/244269699.db2.gz JPTHHSXWVXSKRU-HNNXBMFYSA-N 2 2 349.479 0.421 40 0 ECABLP Cn1cc(C[N@H+]2Cc3nnn(C)c3[C@@H](COCC[NH+](C)C)C2)cn1 ZINC000096060661 436507641 /nfs/dbraw/zinc/50/76/41/436507641.db2.gz TZJAQIBGFFZALY-CQSZACIVSA-N 2 2 333.440 0.226 40 0 ECABLP Cn1cc(C[N@@H+]2Cc3nnn(C)c3[C@@H](COCC[NH+](C)C)C2)cn1 ZINC000096060661 436507645 /nfs/dbraw/zinc/50/76/45/436507645.db2.gz TZJAQIBGFFZALY-CQSZACIVSA-N 2 2 333.440 0.226 40 0 ECABLP Cn1ccnc1C[N@@H+]1CCc2ncnc(N3CC[NH+](C)CC3)c2CC1 ZINC000096255672 436528738 /nfs/dbraw/zinc/52/87/38/436528738.db2.gz ODRAFVVBFYIVBD-UHFFFAOYSA-N 2 2 341.463 0.563 40 0 ECABLP Cn1ccnc1C[N@H+]1CCc2ncnc(N3CC[NH+](C)CC3)c2CC1 ZINC000096255672 436528743 /nfs/dbraw/zinc/52/87/43/436528743.db2.gz ODRAFVVBFYIVBD-UHFFFAOYSA-N 2 2 341.463 0.563 40 0 ECABLP Cc1cc(N2CCC[C@@](O)(CNC(=O)CC[NH3+])C2)c2cnccc2[nH+]1 ZINC000257338649 436874504 /nfs/dbraw/zinc/87/45/04/436874504.db2.gz YYIVRPWIFGVORP-GOSISDBHSA-N 2 2 343.431 0.735 40 0 ECABLP CNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccccc2)[nH+]1 ZINC000328985303 437299489 /nfs/dbraw/zinc/29/94/89/437299489.db2.gz HSNJCPZWQNYPGQ-UHFFFAOYSA-N 2 2 326.448 0.688 40 0 ECABLP C[NH+]1CCN([C@@H]2C[N@H+](Cc3ccc(OCCF)cc3)C[C@@H]2O)CC1 ZINC000585270310 439636431 /nfs/dbraw/zinc/63/64/31/439636431.db2.gz UMVDLLIIHNDADV-MSOLQXFVSA-N 2 2 337.439 0.827 40 0 ECABLP C[NH+]1CCN([C@@H]2C[N@@H+](Cc3ccc(OCCF)cc3)C[C@@H]2O)CC1 ZINC000585270310 439636435 /nfs/dbraw/zinc/63/64/35/439636435.db2.gz UMVDLLIIHNDADV-MSOLQXFVSA-N 2 2 337.439 0.827 40 0 ECABLP Cc1cc(N2CC[C@](O)(CNC(=O)C[NH+]3CCCCC3)C2)nc[nH+]1 ZINC000257243981 244251612 /nfs/dbraw/zinc/25/16/12/244251612.db2.gz IJKFSWFYAPLTLK-KRWDZBQOSA-N 2 2 333.436 0.328 40 0 ECABLP Cn1cc(C[N@@H+]2C[C@@H]3C[C@@H](CC(=O)N4CC[NH+](C)CC4)O[C@@H]3C2)cn1 ZINC000096206604 436522565 /nfs/dbraw/zinc/52/25/65/436522565.db2.gz IDBSEOXPIZTCAD-YESZJQIVSA-N 2 2 347.463 0.174 40 0 ECABLP Cn1cc(C[N@H+]2C[C@@H]3C[C@@H](CC(=O)N4CC[NH+](C)CC4)O[C@@H]3C2)cn1 ZINC000096206604 436522567 /nfs/dbraw/zinc/52/25/67/436522567.db2.gz IDBSEOXPIZTCAD-YESZJQIVSA-N 2 2 347.463 0.174 40 0 ECABLP Cn1c[nH+]cc1C[N@@H+]1CCC[C@]2(CN(c3ccc(=O)n(C)c3)C2=O)C1 ZINC000585099579 439630215 /nfs/dbraw/zinc/63/02/15/439630215.db2.gz RCIHWSAZSXJLKT-GOSISDBHSA-N 2 2 341.415 0.748 40 0 ECABLP Cn1c[nH+]cc1C[N@H+]1CCC[C@]2(CN(c3ccc(=O)n(C)c3)C2=O)C1 ZINC000585099579 439630218 /nfs/dbraw/zinc/63/02/18/439630218.db2.gz RCIHWSAZSXJLKT-GOSISDBHSA-N 2 2 341.415 0.748 40 0 ECABLP Cc1[nH+]c2ccccc2n1CC(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1 ZINC000257314107 436870115 /nfs/dbraw/zinc/87/01/15/436870115.db2.gz UVIPTILXWPBTAV-CYBMUJFWSA-N 2 2 329.404 0.220 40 0 ECABLP Cc1[nH+]c2ccccc2n1CC(=O)N1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257314107 436870118 /nfs/dbraw/zinc/87/01/18/436870118.db2.gz UVIPTILXWPBTAV-CYBMUJFWSA-N 2 2 329.404 0.220 40 0 ECABLP CCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccncc2)[nH+]1 ZINC000328968491 437294013 /nfs/dbraw/zinc/29/40/13/437294013.db2.gz DAFBESSAZSYBCR-UHFFFAOYSA-N 2 2 341.463 0.474 40 0 ECABLP COc1ccc([C@H]2C[NH2+]CCN2C(=O)CC[NH+]2CCOCC2)cc1 ZINC000257214349 536944597 /nfs/dbraw/zinc/94/45/97/536944597.db2.gz CLQWDQIFYUNHSZ-QGZVFWFLSA-N 2 2 333.432 0.890 40 0 ECABLP COc1ccccc1C[N@@H+]1CC[C@@H]([NH2+]CCN2CCOCC2)[C@H](O)C1 ZINC000019570543 212043590 /nfs/dbraw/zinc/04/35/90/212043590.db2.gz YYOJWXOKVWMBFP-QZTJIDSGSA-N 2 2 349.475 0.552 40 0 ECABLP COc1ccccc1C[N@H+]1CC[C@@H]([NH2+]CCN2CCOCC2)[C@H](O)C1 ZINC000019570543 212043592 /nfs/dbraw/zinc/04/35/92/212043592.db2.gz YYOJWXOKVWMBFP-QZTJIDSGSA-N 2 2 349.475 0.552 40 0 ECABLP COCC[NH2+][C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccc(F)cc2)[C@@H]1O ZINC000012483780 211391654 /nfs/dbraw/zinc/39/16/54/211391654.db2.gz BHISAHWLOUZINM-DGXTUMSLSA-N 2 2 326.368 0.005 40 0 biogenic,in-vitro ECABLP C[NH+](C)CCOC[C@@H]1Cn2cc[nH+]c2CN(C(=O)[C@H]2CCOC2)C1 ZINC000096066824 436509109 /nfs/dbraw/zinc/50/91/09/436509109.db2.gz HQCZBGBQIVJGAH-CABCVRRESA-N 2 2 336.436 0.456 40 0 ECABLP NC(=[NH2+])c1ccc(N2CC[NH+](C3CC[NH+](CC(=O)[O-])CC3)CC2)cc1 ZINC000000005719 526823456 /nfs/dbraw/zinc/82/34/56/526823456.db2.gz QGEGSJUSWLLZLH-UHFFFAOYSA-N 2 2 345.447 0.642 40 0 investigational ECABLP O=C(C[N@@H+]1CCC[C@H]1c1cncc(-n2cc[nH+]c2)n1)N1CCOCC1 ZINC000072378724 216181291 /nfs/dbraw/zinc/18/12/91/216181291.db2.gz VPEXGBIANMCELQ-HNNXBMFYSA-N 2 2 342.403 0.658 40 0 ECABLP O=C(C[N@H+]1CCC[C@H]1c1cncc(-n2cc[nH+]c2)n1)N1CCOCC1 ZINC000072378724 216181292 /nfs/dbraw/zinc/18/12/92/216181292.db2.gz VPEXGBIANMCELQ-HNNXBMFYSA-N 2 2 342.403 0.658 40 0 ECABLP [NH3+]CCCC[C@H]([NH3+])C(=O)N1C[C@@H](O)[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257209915 244146800 /nfs/dbraw/zinc/14/68/00/244146800.db2.gz BSKNUWPOQXRKFO-HRCADAONSA-N 3 2 345.447 0.152 40 0 ECABLP Cc1[nH+]ccn1[C@@H]1CC[C@@H](NC(=O)C[N@@H+](C)Cc2cccnc2)[C@H]1O ZINC000257219544 244179225 /nfs/dbraw/zinc/17/92/25/244179225.db2.gz DHEIFRHRMRIQSB-JFIYKMOQSA-N 2 2 343.431 0.899 40 0 ECABLP Cc1[nH+]ccn1[C@@H]1CC[C@@H](NC(=O)C[N@H+](C)Cc2cccnc2)[C@H]1O ZINC000257219544 244179234 /nfs/dbraw/zinc/17/92/34/244179234.db2.gz DHEIFRHRMRIQSB-JFIYKMOQSA-N 2 2 343.431 0.899 40 0 ECABLP COc1ccc(C[N@@H+]2CC[C@@H]([NH2+]CCN3CCOCC3)[C@H](O)C2)cc1 ZINC000019555462 212041298 /nfs/dbraw/zinc/04/12/98/212041298.db2.gz TWCUTJHKLJRPDA-RTBURBONSA-N 2 2 349.475 0.552 40 0 ECABLP COc1ccc(C[N@H+]2CC[C@@H]([NH2+]CCN3CCOCC3)[C@H](O)C2)cc1 ZINC000019555462 212041300 /nfs/dbraw/zinc/04/13/00/212041300.db2.gz TWCUTJHKLJRPDA-RTBURBONSA-N 2 2 349.475 0.552 40 0 ECABLP Cc1ccc(C[N@@H+]2C[C@@H]3C[C@@H](C(=O)N4CC[NH+](C)CC4)N(C)[C@@H]3C2)o1 ZINC000248133995 436801459 /nfs/dbraw/zinc/80/14/59/436801459.db2.gz ZPQBOZFTEWZEEY-RYQLBKOJSA-N 2 2 346.475 0.867 40 0 ECABLP Cc1ccc(C[N@H+]2C[C@@H]3C[C@@H](C(=O)N4CC[NH+](C)CC4)N(C)[C@@H]3C2)o1 ZINC000248133995 436801463 /nfs/dbraw/zinc/80/14/63/436801463.db2.gz ZPQBOZFTEWZEEY-RYQLBKOJSA-N 2 2 346.475 0.867 40 0 ECABLP C[NH+](C)[C@H]1CC2(CCN(C(=O)Cn3cc[nH+]c3)CC2)OC[C@]1(C)O ZINC000257327452 436873476 /nfs/dbraw/zinc/87/34/76/436873476.db2.gz XBKLNYYVRYUJKO-HOCLYGCPSA-N 2 2 336.436 0.346 40 0 ECABLP C[NH+]1CCC([NH2+][C@@H]2CO[C@H](CNC(=O)Nc3ccccc3)[C@H]2O)CC1 ZINC000077265475 436231099 /nfs/dbraw/zinc/23/10/99/436231099.db2.gz HFHGUYITTYZCKE-ZACQAIPSSA-N 2 2 348.447 0.620 40 0 biogenic,in-vitro ECABLP C[NH+](C)Cc1ccnc([C@@H]2CCCN2C(=O)CC[NH+]2CCOCC2)n1 ZINC000257245565 282150261 /nfs/dbraw/zinc/15/02/61/282150261.db2.gz IQDATQMGSGNVHR-INIZCTEOSA-N 2 2 347.463 0.924 40 0 ECABLP C[C@H]1c2ncc(CN3CC[NH+](C)CC3)n2CC[N@H+]1Cc1cnn(C)c1 ZINC000096062009 291327615 /nfs/dbraw/zinc/32/76/15/291327615.db2.gz JIBHXICIRXCBOZ-HNNXBMFYSA-N 2 2 343.479 0.941 40 0 ECABLP C[C@H]1c2ncc(CN3CC[NH+](C)CC3)n2CC[N@@H+]1Cc1cnn(C)c1 ZINC000096062009 291327617 /nfs/dbraw/zinc/32/76/17/291327617.db2.gz JIBHXICIRXCBOZ-HNNXBMFYSA-N 2 2 343.479 0.941 40 0 ECABLP Cc1cc(N2CC[C@](O)(CNC(=O)C[NH+]3CCC(C)CC3)C2)nc[nH+]1 ZINC000257216651 244169821 /nfs/dbraw/zinc/16/98/21/244169821.db2.gz CVNOVLCFQYUSPY-SFHVURJKSA-N 2 2 347.463 0.574 40 0 ECABLP COc1ccccc1C[N@@H+]1CC[C@@H]([NH+]2CCC(C(N)=O)CC2)[C@H](O)C1 ZINC000019570537 212044428 /nfs/dbraw/zinc/04/44/28/212044428.db2.gz KHUSXGGGVSYDRY-IAGOWNOFSA-N 2 2 347.459 0.828 40 0 ECABLP COc1ccccc1C[N@H+]1CC[C@@H]([NH+]2CCC(C(N)=O)CC2)[C@H](O)C1 ZINC000019570537 212044430 /nfs/dbraw/zinc/04/44/30/212044430.db2.gz KHUSXGGGVSYDRY-IAGOWNOFSA-N 2 2 347.459 0.828 40 0 ECABLP C(C[NH+]1CCOCC1)OC[C@@H]1CC[C@H]2[C@H](CC[N@@H+]2[C@@H]2CCOC2)O1 ZINC000247899411 436798218 /nfs/dbraw/zinc/79/82/18/436798218.db2.gz VNUKIGKABVFRSG-OWSLCNJRSA-N 2 2 340.464 0.746 40 0 ECABLP C(C[NH+]1CCOCC1)OC[C@@H]1CC[C@H]2[C@H](CC[N@H+]2[C@@H]2CCOC2)O1 ZINC000247899411 436798221 /nfs/dbraw/zinc/79/82/21/436798221.db2.gz VNUKIGKABVFRSG-OWSLCNJRSA-N 2 2 340.464 0.746 40 0 ECABLP C[NH+]1CCN(C[C@]2(O)CCN(C(=O)C[NH+]3CCCCCC3)C2)CC1 ZINC000257294231 436863384 /nfs/dbraw/zinc/86/33/84/436863384.db2.gz QTDIKDJPKSMSQO-GOSISDBHSA-N 2 2 338.496 0.073 40 0 ECABLP Cc1cn(C)c([C@H]2CC[N@@H+](C3CCN(S(C)(=O)=O)CC3)C2)[nH+]1 ZINC000257296286 436866687 /nfs/dbraw/zinc/86/66/87/436866687.db2.gz RCBKZXNKHKVWMI-ZDUSSCGKSA-N 2 2 326.466 0.942 40 0 ECABLP Cc1cn(C)c([C@H]2CC[N@H+](C3CCN(S(C)(=O)=O)CC3)C2)[nH+]1 ZINC000257296286 436866690 /nfs/dbraw/zinc/86/66/90/436866690.db2.gz RCBKZXNKHKVWMI-ZDUSSCGKSA-N 2 2 326.466 0.942 40 0 ECABLP COC(=O)C1=C(O)NC(N2CC[NH+](C)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019818038 212071549 /nfs/dbraw/zinc/07/15/49/212071549.db2.gz ICYGTKXWRYSLGX-KBPBESRZSA-N 2 2 330.388 0.250 40 0 ECABLP C[N@H+]1[C@@H](C(=O)N2CC[NH+](C)CC2)C[C@@H]2CN(Cc3nccs3)C[C@@H]21 ZINC000096063690 436508278 /nfs/dbraw/zinc/50/82/78/436508278.db2.gz XYEOFFICCKBLIV-KFWWJZLASA-N 2 2 349.504 0.422 40 0 ECABLP C[N@@H+]1[C@@H](C(=O)N2CC[NH+](C)CC2)C[C@@H]2CN(Cc3nccs3)C[C@@H]21 ZINC000096063690 436508279 /nfs/dbraw/zinc/50/82/79/436508279.db2.gz XYEOFFICCKBLIV-KFWWJZLASA-N 2 2 349.504 0.422 40 0 ECABLP CCn1nnc2c1[C@@H](COCC[NH+](C)C)C[N@H+](Cc1cnn(C)c1)C2 ZINC000096060858 436508849 /nfs/dbraw/zinc/50/88/49/436508849.db2.gz LWACESJLBRWFBE-OAHLLOKOSA-N 2 2 347.467 0.709 40 0 ECABLP CCn1nnc2c1[C@@H](COCC[NH+](C)C)C[N@@H+](Cc1cnn(C)c1)C2 ZINC000096060858 436508852 /nfs/dbraw/zinc/50/88/52/436508852.db2.gz LWACESJLBRWFBE-OAHLLOKOSA-N 2 2 347.467 0.709 40 0 ECABLP O=C(CCn1cc[nH+]c1)NC[C@]1(O)CCCN(c2cccc[nH+]2)C1 ZINC000257325169 436872347 /nfs/dbraw/zinc/87/23/47/436872347.db2.gz WRTDVTRMNHBFCK-QGZVFWFLSA-N 2 2 329.404 0.816 40 0 ECABLP C[NH+](C)CCCNc1nc(NCC[NH+]2CCOCC2)cc(C2CC2)[nH+]1 ZINC000329064221 437312157 /nfs/dbraw/zinc/31/21/57/437312157.db2.gz XHXBOKRHLFVNAL-UHFFFAOYSA-N 3 2 348.495 0.306 40 0 ECABLP Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)CCCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000257263092 295369881 /nfs/dbraw/zinc/36/98/81/295369881.db2.gz LOIYLZOUJCOKIG-KRWDZBQOSA-N 2 2 346.435 0.327 40 0 ECABLP Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCCN(C(=O)C3CC[NH2+]CC3)CC1)O2 ZINC000257263092 295369882 /nfs/dbraw/zinc/36/98/82/295369882.db2.gz LOIYLZOUJCOKIG-KRWDZBQOSA-N 2 2 346.435 0.327 40 0 ECABLP C[NH+]1CCC([NH2+][C@@H]2CO[C@H](CNC(=O)c3cccs3)[C@H]2O)CC1 ZINC000077265368 436231228 /nfs/dbraw/zinc/23/12/28/436231228.db2.gz LAIWXHFVLUJKTB-NFAWXSAZSA-N 2 2 339.461 0.290 40 0 biogenic,in-vitro ECABLP Cn1cc(C[N@@H+]2CC[C@H]3[C@@H]2CCC(=O)N3CC[NH+]2CCOCC2)cn1 ZINC000096186314 436520170 /nfs/dbraw/zinc/52/01/70/436520170.db2.gz GEHYQRHQIVPRRE-IRXDYDNUSA-N 2 2 347.463 0.318 40 0 ECABLP Cn1cc(C[N@H+]2CC[C@H]3[C@@H]2CCC(=O)N3CC[NH+]2CCOCC2)cn1 ZINC000096186314 436520171 /nfs/dbraw/zinc/52/01/71/436520171.db2.gz GEHYQRHQIVPRRE-IRXDYDNUSA-N 2 2 347.463 0.318 40 0 ECABLP Cn1cc(C(=O)NCc2c[nH+]c3n2CC[N@H+]([C@@H]2CCOC2)CC3)cn1 ZINC000096197079 436521050 /nfs/dbraw/zinc/52/10/50/436521050.db2.gz KHELIIGPGZLJEH-CQSZACIVSA-N 2 2 344.419 0.194 40 0 ECABLP Cn1cc(C(=O)NCc2c[nH+]c3n2CC[N@@H+]([C@@H]2CCOC2)CC3)cn1 ZINC000096197079 436521053 /nfs/dbraw/zinc/52/10/53/436521053.db2.gz KHELIIGPGZLJEH-CQSZACIVSA-N 2 2 344.419 0.194 40 0 ECABLP CNC(=O)[C@@H](Cc1ccccc1)[N@@H+]1CCC[C@H]1C(=O)NCC[NH+](C)C ZINC000096113018 436513131 /nfs/dbraw/zinc/51/31/31/436513131.db2.gz WGDQFBPZVNXXDG-DLBZAZTESA-N 2 2 346.475 0.486 40 0 biogenic,in-vitro ECABLP CNC(=O)[C@@H](Cc1ccccc1)[N@H+]1CCC[C@H]1C(=O)NCC[NH+](C)C ZINC000096113018 436513135 /nfs/dbraw/zinc/51/31/35/436513135.db2.gz WGDQFBPZVNXXDG-DLBZAZTESA-N 2 2 346.475 0.486 40 0 biogenic,in-vitro ECABLP CN(C[C@@]1(O)CCN(c2cccc[nH+]2)C1)C(=O)CCn1cc[nH+]c1 ZINC000257263780 244356475 /nfs/dbraw/zinc/35/64/75/244356475.db2.gz LRJYSAVUPJRPNM-KRWDZBQOSA-N 2 2 329.404 0.768 40 0 ECABLP C[NH+](C)CCOC[C@H]1Cn2cc[nH+]c2CN(C(=O)[C@H]2CCOC2)C1 ZINC000096066825 436508256 /nfs/dbraw/zinc/50/82/56/436508256.db2.gz HQCZBGBQIVJGAH-GJZGRUSLSA-N 2 2 336.436 0.456 40 0 ECABLP CC[NH+]1CCN(C2=[NH+][C@@H](c3ccccc3)C(C(=O)OC)=C(O)N2)CC1 ZINC000054121087 214216531 /nfs/dbraw/zinc/21/65/31/214216531.db2.gz FQBNKBBVURYZHV-CABCVRRESA-N 2 2 344.415 0.640 40 0 ECABLP Cc1[nH+]c[nH]c1CN1CC[N@@H+](C2CCOCC2)C[C@@H](C(=O)N(C)C)C1 ZINC000257320121 282139975 /nfs/dbraw/zinc/13/99/75/282139975.db2.gz VVLNYQKZVUCXRE-HNNXBMFYSA-N 2 2 349.479 0.719 40 0 ECABLP Cc1[nH+]c[nH]c1CN1CC[N@H+](C2CCOCC2)C[C@@H](C(=O)N(C)C)C1 ZINC000257320121 282139976 /nfs/dbraw/zinc/13/99/76/282139976.db2.gz VVLNYQKZVUCXRE-HNNXBMFYSA-N 2 2 349.479 0.719 40 0 ECABLP Cn1ccnc1C[NH+]1CCC2(C[C@@H]([NH+]3CCN(C)CC3)CO2)CC1 ZINC000096220822 436524306 /nfs/dbraw/zinc/52/43/06/436524306.db2.gz SHQLZDXXWAETGF-MRXNPFEDSA-N 2 2 333.480 0.791 40 0 ECABLP Cn1ccnc1C[NH+]1CCC2(C[C@@H](N3CC[NH+](C)CC3)CO2)CC1 ZINC000096220822 436524315 /nfs/dbraw/zinc/52/43/15/436524315.db2.gz SHQLZDXXWAETGF-MRXNPFEDSA-N 2 2 333.480 0.791 40 0 ECABLP Cc1cccc(C[N@H+]2C[C@H]3C[C@H](C(=O)NCC[NH+](C)C)[C@@H](C2)O3)n1 ZINC000096253814 436528566 /nfs/dbraw/zinc/52/85/66/436528566.db2.gz VFCGOONFAZHXQU-IXDOHACOSA-N 2 2 332.448 0.657 40 0 ECABLP Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](C(=O)NCC[NH+](C)C)[C@@H](C2)O3)n1 ZINC000096253814 436528568 /nfs/dbraw/zinc/52/85/68/436528568.db2.gz VFCGOONFAZHXQU-IXDOHACOSA-N 2 2 332.448 0.657 40 0 ECABLP C[NH+]1CCN(C[C@H]2Cn3ccnc3C[N@@H+](C[C@H]3CCOC3)C2)CC1 ZINC000107209766 436608131 /nfs/dbraw/zinc/60/81/31/436608131.db2.gz GLEVNPSKTIISFW-IAGOWNOFSA-N 2 2 333.480 0.599 40 0 ECABLP O=C(CCn1cc[nH+]c1)N1C[C@@H](O)[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000257222684 436858632 /nfs/dbraw/zinc/85/86/32/436858632.db2.gz DUIOGHPNTQXQJI-QZTJIDSGSA-N 2 2 340.427 0.903 40 0 ECABLP O=C(CCn1cc[nH+]c1)N1C[C@@H](O)[C@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000257222684 436858639 /nfs/dbraw/zinc/85/86/39/436858639.db2.gz DUIOGHPNTQXQJI-QZTJIDSGSA-N 2 2 340.427 0.903 40 0 ECABLP CCCn1cc[nH+]c1CN1CC[N@@H+](C2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257306462 436869053 /nfs/dbraw/zinc/86/90/53/436869053.db2.gz SUIUYJQRQNACLX-HNNXBMFYSA-N 2 2 349.479 0.691 40 0 ECABLP CCCn1cc[nH+]c1CN1CC[N@H+](C2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257306462 436869057 /nfs/dbraw/zinc/86/90/57/436869057.db2.gz SUIUYJQRQNACLX-HNNXBMFYSA-N 2 2 349.479 0.691 40 0 ECABLP CN(CC1(O)CCN(c2cccc3[nH+]ccn32)CC1)C(=O)CCC[NH3+] ZINC000257328225 436873527 /nfs/dbraw/zinc/87/35/27/436873527.db2.gz XESLMVAQTPJUMS-UHFFFAOYSA-N 2 2 345.447 0.863 40 0 ECABLP c1cc(-c2cc(NCC[NH+]3CCOCC3)nc(NC3CC3)[nH+]2)ccn1 ZINC000329019872 437302960 /nfs/dbraw/zinc/30/29/60/437302960.db2.gz NYSCSSJGVBKQOK-UHFFFAOYSA-N 2 2 340.431 0.701 40 0 ECABLP [NH3+]CCCC(=O)NC[C@]1(O)CCN(c2cc[nH+]c3ccncc32)C1 ZINC000257224652 244196072 /nfs/dbraw/zinc/19/60/72/244196072.db2.gz FCSVWCGCMQZJGH-QGZVFWFLSA-N 2 2 329.404 0.426 40 0 ECABLP Nc1nc(N)c2c([nH+]1)O[C@]1(C2)CCCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000257263093 295369765 /nfs/dbraw/zinc/36/97/65/295369765.db2.gz LOIYLZOUJCOKIG-QGZVFWFLSA-N 2 2 346.435 0.327 40 0 ECABLP Nc1nc2c(c(N)[nH+]1)C[C@]1(CCCN(C(=O)C3CC[NH2+]CC3)CC1)O2 ZINC000257263093 295369767 /nfs/dbraw/zinc/36/97/67/295369767.db2.gz LOIYLZOUJCOKIG-QGZVFWFLSA-N 2 2 346.435 0.327 40 0 ECABLP Cc1cccc(C[N@@H+]2CC[C@H]3[C@H]2CC(=O)N3CC[NH+]2CCOCC2)n1 ZINC000096183953 436519900 /nfs/dbraw/zinc/51/99/00/436519900.db2.gz PABKZPOXBARQQL-ZWKOTPCHSA-N 2 2 344.459 0.897 40 0 ECABLP Cc1cccc(C[N@H+]2CC[C@H]3[C@H]2CC(=O)N3CC[NH+]2CCOCC2)n1 ZINC000096183953 436519902 /nfs/dbraw/zinc/51/99/02/436519902.db2.gz PABKZPOXBARQQL-ZWKOTPCHSA-N 2 2 344.459 0.897 40 0 ECABLP CS(=O)(=O)NCc1c[nH+]c2n1CC[N@@H+](Cc1cccnc1)CC2 ZINC000096197022 436521809 /nfs/dbraw/zinc/52/18/09/436521809.db2.gz JEJCBJCFGCGDNE-UHFFFAOYSA-N 2 2 335.433 0.386 40 0 ECABLP CS(=O)(=O)NCc1c[nH+]c2n1CC[N@H+](Cc1cccnc1)CC2 ZINC000096197022 436521815 /nfs/dbraw/zinc/52/18/15/436521815.db2.gz JEJCBJCFGCGDNE-UHFFFAOYSA-N 2 2 335.433 0.386 40 0 ECABLP Cc1ccc(N2CCC3(CC2)C(=O)N(CC[NH+](C)C)CC[N@@H+]3C)nn1 ZINC000096230061 436525946 /nfs/dbraw/zinc/52/59/46/436525946.db2.gz DJDZHHGFPYEKSL-UHFFFAOYSA-N 2 2 346.479 0.460 40 0 ECABLP Cc1ccc(N2CCC3(CC2)C(=O)N(CC[NH+](C)C)CC[N@H+]3C)nn1 ZINC000096230061 436525948 /nfs/dbraw/zinc/52/59/48/436525948.db2.gz DJDZHHGFPYEKSL-UHFFFAOYSA-N 2 2 346.479 0.460 40 0 ECABLP Cc1[nH+]ccn1CC(=O)N(C)C[C@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257324764 436872600 /nfs/dbraw/zinc/87/26/00/436872600.db2.gz WQBHJIAFABUBFV-QGZVFWFLSA-N 2 2 329.404 0.686 40 0 ECABLP O=C(CCCn1cc[nH+]c1)NC[C@@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257278024 244398787 /nfs/dbraw/zinc/39/87/87/244398787.db2.gz OALLUVIOCALFQT-KRWDZBQOSA-N 2 2 329.404 0.816 40 0 ECABLP CN(C)C(=O)[C@@H]1CN(Cc2[nH]cc[nH+]2)CC[N@@H+](C2CCOCC2)C1 ZINC000257246795 436860161 /nfs/dbraw/zinc/86/01/61/436860161.db2.gz IVWBMLALXMBTEP-CQSZACIVSA-N 2 2 335.452 0.411 40 0 ECABLP CN(C)C(=O)[C@@H]1CN(Cc2[nH]cc[nH+]2)CC[N@H+](C2CCOCC2)C1 ZINC000257246795 436860166 /nfs/dbraw/zinc/86/01/66/436860166.db2.gz IVWBMLALXMBTEP-CQSZACIVSA-N 2 2 335.452 0.411 40 0 ECABLP CNC(=O)[C@@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)CC[N@H+](C)C1 ZINC000257290984 436864858 /nfs/dbraw/zinc/86/48/58/436864858.db2.gz QFCOBIJSJJWUTR-AWEZNQCLSA-N 2 2 342.403 0.017 40 0 ECABLP CNC(=O)[C@@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)CC[N@@H+](C)C1 ZINC000257290984 436864863 /nfs/dbraw/zinc/86/48/63/436864863.db2.gz QFCOBIJSJJWUTR-AWEZNQCLSA-N 2 2 342.403 0.017 40 0 ECABLP CN(C(=O)/C=C/C[NH+]1CCOCC1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000585292083 439642026 /nfs/dbraw/zinc/64/20/26/439642026.db2.gz WTNNUEIOUHILGN-HTTMXYCZSA-N 2 2 337.464 0.321 40 0 ECABLP CC(C)NC(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(C[NH+](C)C)nn1 ZINC000008297959 436026053 /nfs/dbraw/zinc/02/60/53/436026053.db2.gz AZLNHLQPMVGKDE-BMFZPTHFSA-N 2 2 334.468 0.575 40 0 biogenic,in-vitro ECABLP C[NH+]1CCN(Cc2cn3c(n2)C[N@@H+](CC2CCOCC2)CC3)CC1 ZINC000096059428 436508945 /nfs/dbraw/zinc/50/89/45/436508945.db2.gz SZDCEWPOQAVHAX-UHFFFAOYSA-N 2 2 333.480 0.873 40 0 ECABLP C[NH+]1CCN(Cc2cn3c(n2)C[N@H+](CC2CCOCC2)CC3)CC1 ZINC000096059428 436508948 /nfs/dbraw/zinc/50/89/48/436508948.db2.gz SZDCEWPOQAVHAX-UHFFFAOYSA-N 2 2 333.480 0.873 40 0 ECABLP COc1ccccc1[C@@H]1C[NH2+]CCN1C(=O)CC[NH+]1CCOCC1 ZINC000257260000 436862603 /nfs/dbraw/zinc/86/26/03/436862603.db2.gz LAYPPSAQYRWPDV-INIZCTEOSA-N 2 2 333.432 0.890 40 0 ECABLP C[NH+]1CCC([N@@H+]2C[C@H]3NS(=O)(=O)c4ccccc4O[C@H]3C2)CC1 ZINC000514289846 438811287 /nfs/dbraw/zinc/81/12/87/438811287.db2.gz PHQLUQGQLZHYSE-HIFRSBDPSA-N 2 2 337.445 0.504 40 0 biogenic,in-vitro ECABLP C[NH+]1CCN([C@H]2C[N@H+](Cc3ccc(OCCF)cc3)C[C@@H]2O)CC1 ZINC000585270315 439637324 /nfs/dbraw/zinc/63/73/24/439637324.db2.gz UMVDLLIIHNDADV-ROUUACIJSA-N 2 2 337.439 0.827 40 0 ECABLP C[NH+]1CCN([C@H]2C[N@@H+](Cc3ccc(OCCF)cc3)C[C@@H]2O)CC1 ZINC000585270315 439637328 /nfs/dbraw/zinc/63/73/28/439637328.db2.gz UMVDLLIIHNDADV-ROUUACIJSA-N 2 2 337.439 0.827 40 0 ECABLP C[N@@H+](C1CC[NH+](Cc2ccc(F)cc2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291989 439641821 /nfs/dbraw/zinc/64/18/21/439641821.db2.gz UULLFOSLBMJPSO-KURKYZTESA-N 2 2 338.423 0.843 40 0 ECABLP CN(C(=O)C=Cc1c[nH]c[nH+]1)[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585290598 439642346 /nfs/dbraw/zinc/64/23/46/439642346.db2.gz FWBLZQCPXAJWDY-SYFBOWRASA-N 2 2 334.420 0.496 40 0 ECABLP CNC(=O)[C@H]1CN(C(=O)Cn2c(C)[nH+]c3ccccc32)CC[N@@H+](C)C1 ZINC000257206622 244137786 /nfs/dbraw/zinc/13/77/86/244137786.db2.gz BEGQJZYHYXELFL-CQSZACIVSA-N 2 2 343.431 0.481 40 0 ECABLP [NH3+]CCCCC(=O)NC[C@@]1(O)CCN(c2cc[nH+]c3ccncc32)C1 ZINC000257206527 244137659 /nfs/dbraw/zinc/13/76/59/244137659.db2.gz BDWFRRQTTXIWTO-SFHVURJKSA-N 2 2 343.431 0.816 40 0 ECABLP CNC(=O)[C@H]1CN(C(=O)Cn2c(C)[nH+]c3ccccc32)CC[N@H+](C)C1 ZINC000257206622 244137781 /nfs/dbraw/zinc/13/77/81/244137781.db2.gz BEGQJZYHYXELFL-CQSZACIVSA-N 2 2 343.431 0.481 40 0 ECABLP C[N@H+](C1CCOCC1)[C@H]1CCN(C(=O)Cn2cc[nH+]c2)CC[C@@H]1O ZINC000257237812 244235123 /nfs/dbraw/zinc/23/51/23/244235123.db2.gz HIGNZFKQRLXRCI-HOTGVXAUSA-N 2 2 336.436 0.346 40 0 ECABLP C[N@@H+](C1CCOCC1)[C@H]1CCN(C(=O)Cn2cc[nH+]c2)CC[C@@H]1O ZINC000257237812 244235130 /nfs/dbraw/zinc/23/51/30/244235130.db2.gz HIGNZFKQRLXRCI-HOTGVXAUSA-N 2 2 336.436 0.346 40 0 ECABLP Cc1c[nH]c([C@@H]2COCCN2C(=O)CN2CC[NH+](C(C)C)CC2)[nH+]1 ZINC000257251021 244268534 /nfs/dbraw/zinc/26/85/34/244268534.db2.gz JPBVHOYKLCODOS-HNNXBMFYSA-N 2 2 335.452 0.644 40 0 ECABLP CC[NH+]1CCN(C2=[NH+][C@@H](C(=O)Nc3ccccc3C)CC(=O)N2)CC1 ZINC000020029555 212094665 /nfs/dbraw/zinc/09/46/65/212094665.db2.gz VOKQLQWVFTUGJF-OAHLLOKOSA-N 2 2 343.431 0.816 40 0 ECABLP O=C(CCCn1cc[nH+]c1)NC[C@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257278025 244398902 /nfs/dbraw/zinc/39/89/02/244398902.db2.gz OALLUVIOCALFQT-QGZVFWFLSA-N 2 2 329.404 0.816 40 0 ECABLP C[NH+]1CCC([NH2+][C@@H]2CO[C@H](CNC(=O)C3CCCC3)[C@H]2O)CC1 ZINC000077265344 436230405 /nfs/dbraw/zinc/23/04/05/436230405.db2.gz URXJULYSLSZRAU-OAGGEKHMSA-N 2 2 325.453 0.105 40 0 biogenic,in-vitro ECABLP O=C1CC[C@@H]2[C@@H](CC[N@@H+]2Cc2cccnc2)N1CC[NH+]1CCOCC1 ZINC000096056567 436507089 /nfs/dbraw/zinc/50/70/89/436507089.db2.gz JUNCQNLCHBHKNQ-QZTJIDSGSA-N 2 2 344.459 0.979 40 0 ECABLP O=C1CC[C@@H]2[C@@H](CC[N@H+]2Cc2cccnc2)N1CC[NH+]1CCOCC1 ZINC000096056567 436507090 /nfs/dbraw/zinc/50/70/90/436507090.db2.gz JUNCQNLCHBHKNQ-QZTJIDSGSA-N 2 2 344.459 0.979 40 0 ECABLP C[NH+]1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CC[N@@H+]3Cc3ccccn3)O2)CC1 ZINC000096057508 436507331 /nfs/dbraw/zinc/50/73/31/436507331.db2.gz IDVCJYXCWLSQLR-KZNAEPCWSA-N 2 2 344.459 0.978 40 0 ECABLP C[NH+]1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CC[N@H+]3Cc3ccccn3)O2)CC1 ZINC000096057508 436507335 /nfs/dbraw/zinc/50/73/35/436507335.db2.gz IDVCJYXCWLSQLR-KZNAEPCWSA-N 2 2 344.459 0.978 40 0 ECABLP Cc1[nH+]c2ccccc2n1CC(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1 ZINC000257314108 436870536 /nfs/dbraw/zinc/87/05/36/436870536.db2.gz UVIPTILXWPBTAV-ZDUSSCGKSA-N 2 2 329.404 0.220 40 0 ECABLP Cc1[nH+]c2ccccc2n1CC(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257314108 436870540 /nfs/dbraw/zinc/87/05/40/436870540.db2.gz UVIPTILXWPBTAV-ZDUSSCGKSA-N 2 2 329.404 0.220 40 0 ECABLP C[NH+]1CCN(Cc2cnc3n2CC[N@@H+](CC2CCOCC2)C3)CC1 ZINC000096087570 436511486 /nfs/dbraw/zinc/51/14/86/436511486.db2.gz HPKSBGHXEZYNQE-UHFFFAOYSA-N 2 2 333.480 0.873 40 0 ECABLP C[NH+]1CCN(Cc2cnc3n2CC[N@H+](CC2CCOCC2)C3)CC1 ZINC000096087570 436511489 /nfs/dbraw/zinc/51/14/89/436511489.db2.gz HPKSBGHXEZYNQE-UHFFFAOYSA-N 2 2 333.480 0.873 40 0 ECABLP Cn1c[nH+]c2c1C[C@H](COCc1ccccn1)N(C(=O)C[NH+](C)C)C2 ZINC000585094906 439628043 /nfs/dbraw/zinc/62/80/43/439628043.db2.gz TYPJSJAZMHGBJF-OAHLLOKOSA-N 2 2 343.431 0.847 40 0 ECABLP CN(C[C@]1(O)CCN(c2cccc[nH+]2)C1)C(=O)CCn1cc[nH+]c1 ZINC000257263781 536452450 /nfs/dbraw/zinc/45/24/50/536452450.db2.gz LRJYSAVUPJRPNM-QGZVFWFLSA-N 2 2 329.404 0.768 40 0 ECABLP O=C(CCn1cc[nH+]c1)N[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257235537 283804145 /nfs/dbraw/zinc/80/41/45/283804145.db2.gz GYFTXUMGRIZLGK-BFYDXBDKSA-N 2 2 336.436 0.394 40 0 ECABLP CN(CC1(O)CCN(c2cccc3[nH+]ccn32)CC1)C(=O)CC[NH3+] ZINC000257236108 244229780 /nfs/dbraw/zinc/22/97/80/244229780.db2.gz HAUQIVXYSREXPT-UHFFFAOYSA-N 2 2 331.420 0.473 40 0 ECABLP CCc1[nH+]ccn1CC(=O)N1CC[C@H](O)[C@@H]([NH+]2CCOCC2)CC1 ZINC000257250992 244269033 /nfs/dbraw/zinc/26/90/33/244269033.db2.gz JOXNIGKHEIBIRR-GJZGRUSLSA-N 2 2 336.436 0.130 40 0 ECABLP CCc1[nH+]ccn1CCC(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257254651 244278489 /nfs/dbraw/zinc/27/84/89/244278489.db2.gz KECNQHGYPKNXAA-QGZVFWFLSA-N 2 2 336.436 0.131 40 0 ECABLP Cc1cc(=O)n2c(n1)NC(N1CC[NH+](C)CC1)=[NH+][C@@H]2c1cccnc1 ZINC000009265096 211060425 /nfs/dbraw/zinc/06/04/25/211060425.db2.gz YQAJJUMKNYTPCX-HNNXBMFYSA-N 2 2 339.403 0.523 40 0 ECABLP CN(C)C(=O)[C@H]1CN(Cc2c[nH+]cn2C)CC[N@@H+](C2CCOCC2)C1 ZINC000257263387 436861311 /nfs/dbraw/zinc/86/13/11/436861311.db2.gz LPRMDIVBEQANBT-HNNXBMFYSA-N 2 2 349.479 0.421 40 0 ECABLP CN(C)C(=O)[C@H]1CN(Cc2c[nH+]cn2C)CC[N@H+](C2CCOCC2)C1 ZINC000257263387 436861315 /nfs/dbraw/zinc/86/13/15/436861315.db2.gz LPRMDIVBEQANBT-HNNXBMFYSA-N 2 2 349.479 0.421 40 0 ECABLP O=C(CCn1cc[nH+]c1)N1CC[C@@](O)(C[NH+]2CCC(F)(F)CC2)C1 ZINC000257209707 244147141 /nfs/dbraw/zinc/14/71/41/244147141.db2.gz BROXNYVHSNRYLM-OAHLLOKOSA-N 2 2 342.390 0.968 40 0 ECABLP O=C1CC[C@H]2[C@H](CC[N@@H+]2Cc2ccncc2)N1CC[NH+]1CCOCC1 ZINC000096186319 436519738 /nfs/dbraw/zinc/51/97/38/436519738.db2.gz ZXWFQZZVXBEZFT-ROUUACIJSA-N 2 2 344.459 0.979 40 0 ECABLP O=C1CC[C@H]2[C@H](CC[N@H+]2Cc2ccncc2)N1CC[NH+]1CCOCC1 ZINC000096186319 436519740 /nfs/dbraw/zinc/51/97/40/436519740.db2.gz ZXWFQZZVXBEZFT-ROUUACIJSA-N 2 2 344.459 0.979 40 0 ECABLP Cc1[nH+]ccn1CC(=O)N(C)C[C@@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257324763 436872246 /nfs/dbraw/zinc/87/22/46/436872246.db2.gz WQBHJIAFABUBFV-KRWDZBQOSA-N 2 2 329.404 0.686 40 0 ECABLP [NH3+]Cc1cn(-c2ccccc2C(=O)NCC[NH+]2CCOCC2)cn1 ZINC000257324817 436872668 /nfs/dbraw/zinc/87/26/68/436872668.db2.gz WQHWHXFJNKOABM-UHFFFAOYSA-N 2 2 329.404 0.393 40 0 ECABLP CCc1[nH+]ccn1CCC(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257254650 244278155 /nfs/dbraw/zinc/27/81/55/244278155.db2.gz KECNQHGYPKNXAA-KRWDZBQOSA-N 2 2 336.436 0.131 40 0 ECABLP Cc1nc(C[N@@H+]2CCO[C@@H]3CN(C(=O)C[NH+](C)C)C[C@@H]3C2)cs1 ZINC000096206502 436523439 /nfs/dbraw/zinc/52/34/39/436523439.db2.gz QIPNNIVTFYSRPD-DZGCQCFKSA-N 2 2 338.477 0.672 40 0 ECABLP Cc1nc(C[N@H+]2CCO[C@@H]3CN(C(=O)C[NH+](C)C)C[C@@H]3C2)cs1 ZINC000096206502 436523441 /nfs/dbraw/zinc/52/34/41/436523441.db2.gz QIPNNIVTFYSRPD-DZGCQCFKSA-N 2 2 338.477 0.672 40 0 ECABLP CC[N@H+](Cc1ccncc1)C[C@@]1(O)CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000257215993 244167316 /nfs/dbraw/zinc/16/73/16/244167316.db2.gz CSPCMZSHWSPJQQ-SFHVURJKSA-N 2 2 343.431 0.764 40 0 ECABLP CC[N@@H+](Cc1ccncc1)C[C@@]1(O)CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000257215993 244167324 /nfs/dbraw/zinc/16/73/24/244167324.db2.gz CSPCMZSHWSPJQQ-SFHVURJKSA-N 2 2 343.431 0.764 40 0 ECABLP C[NH+](C)CCNC(=O)[C@H]1C[C@H]2CN(Cc3ccsc3)C[C@H]2[N@@H+]1C ZINC000096185746 436518946 /nfs/dbraw/zinc/51/89/46/436518946.db2.gz KKCAZVPXVRHTQW-ARFHVFGLSA-N 2 2 336.505 0.930 40 0 ECABLP C[NH+](C)CCNC(=O)[C@H]1C[C@H]2CN(Cc3ccsc3)C[C@H]2[N@H+]1C ZINC000096185746 436518948 /nfs/dbraw/zinc/51/89/48/436518948.db2.gz KKCAZVPXVRHTQW-ARFHVFGLSA-N 2 2 336.505 0.930 40 0 ECABLP C[NH+](C)CCOC[C@@H]1Cn2cc[nH+]c2CN(C(=O)[C@@H]2CCOC2)C1 ZINC000096066822 436508504 /nfs/dbraw/zinc/50/85/04/436508504.db2.gz HQCZBGBQIVJGAH-HUUCEWRRSA-N 2 2 336.436 0.456 40 0 ECABLP O=C(NCCC[NH+]1CCOCC1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000068510347 215314237 /nfs/dbraw/zinc/31/42/37/215314237.db2.gz GLBCBROQOIAKLQ-UHFFFAOYSA-N 2 2 347.459 0.971 40 0 ECABLP CC[NH+]1CCN(C2=[NH+][C@H](c3ccccc3)C(C(=O)OC)=C(O)N2)CC1 ZINC000019817994 212071991 /nfs/dbraw/zinc/07/19/91/212071991.db2.gz FQBNKBBVURYZHV-LSDHHAIUSA-N 2 2 344.415 0.640 40 0 ECABLP Cc1cccc(C[N@@H+]2CCO[C@]3(C2)COCCN(CC[NH+](C)C)C3)n1 ZINC000096228918 281216929 /nfs/dbraw/zinc/21/69/29/281216929.db2.gz TUDARFIHBHWNHX-LJQANCHMSA-N 2 2 348.491 0.855 40 0 ECABLP Cc1cccc(C[N@H+]2CCO[C@]3(C2)COCCN(CC[NH+](C)C)C3)n1 ZINC000096228918 281216931 /nfs/dbraw/zinc/21/69/31/281216931.db2.gz TUDARFIHBHWNHX-LJQANCHMSA-N 2 2 348.491 0.855 40 0 ECABLP C[NH+]1CCN(C(=O)[C@H]2C[C@H]3[C@H](CC[N@@H+]3Cc3nccs3)O2)CC1 ZINC000096183656 436519651 /nfs/dbraw/zinc/51/96/51/436519651.db2.gz FAUGIXWKGCQKJF-MELADBBJSA-N 2 2 336.461 0.649 40 0 ECABLP C[NH+]1CCN(C(=O)[C@H]2C[C@H]3[C@H](CC[N@H+]3Cc3nccs3)O2)CC1 ZINC000096183656 436519654 /nfs/dbraw/zinc/51/96/54/436519654.db2.gz FAUGIXWKGCQKJF-MELADBBJSA-N 2 2 336.461 0.649 40 0 ECABLP C[NH+](C)CCNC(=O)[C@@H]1Cn2nccc2C[N@H+](Cc2ccco2)C1 ZINC000096188824 436521262 /nfs/dbraw/zinc/52/12/62/436521262.db2.gz HBKOFUPUYRMNDR-AWEZNQCLSA-N 2 2 331.420 0.786 40 0 ECABLP C[NH+](C)CCNC(=O)[C@@H]1Cn2nccc2C[N@@H+](Cc2ccco2)C1 ZINC000096188824 436521265 /nfs/dbraw/zinc/52/12/65/436521265.db2.gz HBKOFUPUYRMNDR-AWEZNQCLSA-N 2 2 331.420 0.786 40 0 ECABLP C[NH+]1CCN(C(=O)c2[nH]nc3c2C[N@@H+](C2CCOCC2)CC3)CC1 ZINC000096044162 436505316 /nfs/dbraw/zinc/50/53/16/436505316.db2.gz ZIDBWGIYLPTHNT-UHFFFAOYSA-N 2 2 333.436 0.334 40 0 ECABLP C[NH+]1CCN(C(=O)c2[nH]nc3c2C[N@H+](C2CCOCC2)CC3)CC1 ZINC000096044162 436505319 /nfs/dbraw/zinc/50/53/19/436505319.db2.gz ZIDBWGIYLPTHNT-UHFFFAOYSA-N 2 2 333.436 0.334 40 0 ECABLP COCCNC(=S)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCCC1 ZINC000067870754 436727979 /nfs/dbraw/zinc/72/79/79/436727979.db2.gz GJSLCXKENLEMKZ-HRCADAONSA-N 2 2 340.537 0.903 40 0 biogenic,in-vitro ECABLP COCCNC(=S)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCCC1 ZINC000067870754 436727983 /nfs/dbraw/zinc/72/79/83/436727983.db2.gz GJSLCXKENLEMKZ-HRCADAONSA-N 2 2 340.537 0.903 40 0 biogenic,in-vitro ECABLP C[NH+]1CCN(C[C@]2(O)CCN(C(=O)[C@@]3(C)CCCC[N@@H+]3C)C2)CC1 ZINC000248077226 436799127 /nfs/dbraw/zinc/79/91/27/436799127.db2.gz HOMKOLMDEUFOBL-QZTJIDSGSA-N 2 2 338.496 0.072 40 0 ECABLP C[NH+]1CCN(C[C@]2(O)CCN(C(=O)[C@@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000248077226 436799130 /nfs/dbraw/zinc/79/91/30/436799130.db2.gz HOMKOLMDEUFOBL-QZTJIDSGSA-N 2 2 338.496 0.072 40 0 ECABLP Cc1cncc(OC[C@H]2Cc3c([nH+]cn3C)CN2C(=O)C[NH+](C)C)n1 ZINC000585094559 439628346 /nfs/dbraw/zinc/62/83/46/439628346.db2.gz BBTNJYGGEKXJMA-CYBMUJFWSA-N 2 2 344.419 0.412 40 0 ECABLP Cn1c[nH+]c2c1C[C@@H](COCc1ccccn1)N(C(=O)C[NH+](C)C)C2 ZINC000585094905 439628163 /nfs/dbraw/zinc/62/81/63/439628163.db2.gz TYPJSJAZMHGBJF-HNNXBMFYSA-N 2 2 343.431 0.847 40 0 ECABLP C[NH+]1CCN(C[C@@]2(O)CCN(C(=O)[C@]3(C)CCCC[N@@H+]3C)C2)CC1 ZINC000072369447 277107945 /nfs/dbraw/zinc/10/79/45/277107945.db2.gz HOMKOLMDEUFOBL-ROUUACIJSA-N 2 2 338.496 0.072 40 0 ECABLP C[NH+]1CCN(C[C@@]2(O)CCN(C(=O)[C@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000072369447 277107946 /nfs/dbraw/zinc/10/79/46/277107946.db2.gz HOMKOLMDEUFOBL-ROUUACIJSA-N 2 2 338.496 0.072 40 0 ECABLP C[NH+](C)CCN1CC[N@H+](C)C2(CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096077134 436510718 /nfs/dbraw/zinc/51/07/18/436510718.db2.gz HBVUWWYFXXSEIP-UHFFFAOYSA-N 2 2 348.447 0.590 40 0 ECABLP C[NH+](C)CCN1CC[N@@H+](C)C2(CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096077134 436510722 /nfs/dbraw/zinc/51/07/22/436510722.db2.gz HBVUWWYFXXSEIP-UHFFFAOYSA-N 2 2 348.447 0.590 40 0 ECABLP O=C(CCn1cc[nH+]c1)N1CC[C@](O)(C[NH+]2CCC(F)(F)CC2)C1 ZINC000257209706 436859171 /nfs/dbraw/zinc/85/91/71/436859171.db2.gz BROXNYVHSNRYLM-HNNXBMFYSA-N 2 2 342.390 0.968 40 0 ECABLP C[NH+](C)Cc1ccnc([C@H]2CCCN2C(=O)CC[NH+]2CCOCC2)n1 ZINC000257245566 536050834 /nfs/dbraw/zinc/05/08/34/536050834.db2.gz IQDATQMGSGNVHR-MRXNPFEDSA-N 2 2 347.463 0.924 40 0 ECABLP Cc1[nH+]ccn1CC(=O)N1C[C@@H](O)[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000257301734 282202566 /nfs/dbraw/zinc/20/25/66/282202566.db2.gz RZSSHMNVEQNPHK-QZTJIDSGSA-N 2 2 340.427 0.822 40 0 ECABLP Cc1[nH+]ccn1CC(=O)N1C[C@@H](O)[C@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000257301734 282202570 /nfs/dbraw/zinc/20/25/70/282202570.db2.gz RZSSHMNVEQNPHK-QZTJIDSGSA-N 2 2 340.427 0.822 40 0 ECABLP [NH3+]CCCC[C@H]([NH3+])C(=O)N1C[C@H](O)[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257209916 244146103 /nfs/dbraw/zinc/14/61/03/244146103.db2.gz BSKNUWPOQXRKFO-PMPSAXMXSA-N 3 2 345.447 0.152 40 0 ECABLP CCc1[nH]c(CN2CC[N@@H+](C3CCOCC3)C[C@H](C(N)=O)C2)c(C)[nH+]1 ZINC000257216329 244166553 /nfs/dbraw/zinc/16/65/53/244166553.db2.gz CUBDARRWSZNABH-CQSZACIVSA-N 2 2 349.479 0.679 40 0 ECABLP CCc1[nH]c(CN2CC[N@H+](C3CCOCC3)C[C@H](C(N)=O)C2)c(C)[nH+]1 ZINC000257216329 244166556 /nfs/dbraw/zinc/16/65/56/244166556.db2.gz CUBDARRWSZNABH-CQSZACIVSA-N 2 2 349.479 0.679 40 0 ECABLP CCc1[nH+]ccn1CC(=O)N1C[C@@H](O)[C@H]([NH+]2CCC(F)(F)CC2)C1 ZINC000257276548 244395129 /nfs/dbraw/zinc/39/51/29/244395129.db2.gz NUFSLXQGUCRHKM-CHWSQXEVSA-N 2 2 342.390 0.748 40 0 ECABLP Cn1c[nH+]cc1C[NH+]1CCC2(CC1)C[C@H](NS(C)(=O)=O)CCO2 ZINC000108527469 436619128 /nfs/dbraw/zinc/61/91/28/436619128.db2.gz QAQXJHHWJQSDKQ-CYBMUJFWSA-N 2 2 342.465 0.483 40 0 ECABLP CNC(=O)[C@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)CC[N@H+](C)C1 ZINC000257290985 436864780 /nfs/dbraw/zinc/86/47/80/436864780.db2.gz QFCOBIJSJJWUTR-CQSZACIVSA-N 2 2 342.403 0.017 40 0 ECABLP CNC(=O)[C@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)CC[N@@H+](C)C1 ZINC000257290985 436864782 /nfs/dbraw/zinc/86/47/82/436864782.db2.gz QFCOBIJSJJWUTR-CQSZACIVSA-N 2 2 342.403 0.017 40 0 ECABLP CC(C)[C@@H](CO)Nc1nc(NCC[NH+]2CCOCC2)cc(C2CC2)[nH+]1 ZINC000329040201 437307604 /nfs/dbraw/zinc/30/76/04/437307604.db2.gz SBFKFDSFQFROJD-MRXNPFEDSA-N 2 2 349.479 1.527 40 0 ECABLP Cn1c[nH+]c2c1C[C@@H](COCc1ccncc1)N(C(=O)C[NH+](C)C)C2 ZINC000585094723 439627447 /nfs/dbraw/zinc/62/74/47/439627447.db2.gz JHFLNKQNHJUFFH-HNNXBMFYSA-N 2 2 343.431 0.847 40 0 ECABLP CNC(=O)[C@@H]1CN(C(=O)Cn2c(C)[nH+]c3ccccc32)CC[N@H+](C)C1 ZINC000257206621 536399070 /nfs/dbraw/zinc/39/90/70/536399070.db2.gz BEGQJZYHYXELFL-AWEZNQCLSA-N 2 2 343.431 0.481 40 0 ECABLP CNC(=O)[C@@H]1CN(C(=O)Cn2c(C)[nH+]c3ccccc32)CC[N@@H+](C)C1 ZINC000257206621 536399072 /nfs/dbraw/zinc/39/90/72/536399072.db2.gz BEGQJZYHYXELFL-AWEZNQCLSA-N 2 2 343.431 0.481 40 0 ECABLP Cc1nc(N2CC[N@@H+](C3CCOCC3)C[C@@H](C(=O)N(C)C)C2)cc[nH+]1 ZINC000257206508 244135298 /nfs/dbraw/zinc/13/52/98/244135298.db2.gz BDUJYNNUGOJOJC-OAHLLOKOSA-N 2 2 347.463 0.790 40 0 ECABLP Cc1nc(N2CC[N@H+](C3CCOCC3)C[C@@H](C(=O)N(C)C)C2)cc[nH+]1 ZINC000257206508 244135303 /nfs/dbraw/zinc/13/53/03/244135303.db2.gz BDUJYNNUGOJOJC-OAHLLOKOSA-N 2 2 347.463 0.790 40 0 ECABLP CCc1[nH]c(C[N@@H+]2CC[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)CC2)c(C)[nH+]1 ZINC000257218088 244173210 /nfs/dbraw/zinc/17/32/10/244173210.db2.gz DBVFBNNFUZAENR-KBPBESRZSA-N 2 2 347.419 0.741 40 0 ECABLP CCc1[nH]c(C[N@H+]2CC[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)CC2)c(C)[nH+]1 ZINC000257218088 244173215 /nfs/dbraw/zinc/17/32/15/244173215.db2.gz DBVFBNNFUZAENR-KBPBESRZSA-N 2 2 347.419 0.741 40 0 ECABLP CC[N@H+](Cc1ccncc1)C[C@]1(O)CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000257215992 244166662 /nfs/dbraw/zinc/16/66/62/244166662.db2.gz CSPCMZSHWSPJQQ-GOSISDBHSA-N 2 2 343.431 0.764 40 0 ECABLP CC[N@@H+](Cc1ccncc1)C[C@]1(O)CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000257215992 244166667 /nfs/dbraw/zinc/16/66/67/244166667.db2.gz CSPCMZSHWSPJQQ-GOSISDBHSA-N 2 2 343.431 0.764 40 0 ECABLP COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Cl)c1OCC(N)=O ZINC000022075765 436117541 /nfs/dbraw/zinc/11/75/41/436117541.db2.gz GTYDLVVASGVAEK-SNVBAGLBSA-N 2 2 345.827 0.273 40 0 ECABLP Cc1cc(N2CC[C@](O)(CN(C)C(=O)C[NH+]3CCCCC3)C2)nc[nH+]1 ZINC000257306702 436868798 /nfs/dbraw/zinc/86/87/98/436868798.db2.gz SVLKDNYKEGOWBW-SFHVURJKSA-N 2 2 347.463 0.671 40 0 ECABLP O=C(/C=C/C[NH+]1CCOCC1)N[C@@H]1CCC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000585292116 439641415 /nfs/dbraw/zinc/64/14/15/439641415.db2.gz XXIOLZMFULUKBO-KMKLVWSPSA-N 2 2 334.420 0.342 40 0 ECABLP Cn1ccnc1C[NH2+][C@H]1CO[C@@H](C[NH+]2CCC(F)(F)CC2)[C@@H]1O ZINC000514288896 257846944 /nfs/dbraw/zinc/84/69/44/257846944.db2.gz JJPURFIDSYWSQH-SGMGOOAPSA-N 2 2 330.379 0.369 40 0 biogenic,in-vitro ECABLP C[NH+]1CCN(C[C@@H]2Cn3ccnc3C[N@H+](C[C@@H]3CCOC3)C2)CC1 ZINC000096188536 290045962 /nfs/dbraw/zinc/04/59/62/290045962.db2.gz GLEVNPSKTIISFW-IRXDYDNUSA-N 2 2 333.480 0.599 40 0 ECABLP C[NH+]1CCN(C[C@@H]2Cn3ccnc3C[N@@H+](C[C@@H]3CCOC3)C2)CC1 ZINC000096188536 290045965 /nfs/dbraw/zinc/04/59/65/290045965.db2.gz GLEVNPSKTIISFW-IRXDYDNUSA-N 2 2 333.480 0.599 40 0 ECABLP CCOc1cc(C[NH2+]CC[NH2+]CCO)cc(Cl)c1OCC(N)=O ZINC000022075692 436117520 /nfs/dbraw/zinc/11/75/20/436117520.db2.gz LVSMGEMJXHDAID-UHFFFAOYSA-N 2 2 345.827 0.274 40 0 ECABLP Cn1nnc2c1[C@H](COCC[NH+](C)C)C[N@H+](Cc1ccncc1)C2 ZINC000096060677 436508398 /nfs/dbraw/zinc/50/83/98/436508398.db2.gz HLHIEIYQUOEJFM-HNNXBMFYSA-N 2 2 330.436 0.888 40 0 ECABLP Cn1nnc2c1[C@H](COCC[NH+](C)C)C[N@@H+](Cc1ccncc1)C2 ZINC000096060677 436508400 /nfs/dbraw/zinc/50/84/00/436508400.db2.gz HLHIEIYQUOEJFM-HNNXBMFYSA-N 2 2 330.436 0.888 40 0 ECABLP C[NH+]1CCN(C[C@@]2(O)CCN(C(=O)C[NH+]3CCCCCC3)C2)CC1 ZINC000257294232 436863413 /nfs/dbraw/zinc/86/34/13/436863413.db2.gz QTDIKDJPKSMSQO-SFHVURJKSA-N 2 2 338.496 0.073 40 0 ECABLP