smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)C[C@@H](C(N)=O)C1 ZINC000257229499 244206285 /nfs/dbraw/zinc/20/62/85/244206285.db2.gz FYILNHFHCDLZTH-ZDUSSCGKSA-N 2 2 328.376 -0.244 40 0 EBABLP C[N@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)C[C@@H](C(N)=O)C1 ZINC000257229499 244206288 /nfs/dbraw/zinc/20/62/88/244206288.db2.gz FYILNHFHCDLZTH-ZDUSSCGKSA-N 2 2 328.376 -0.244 40 0 EBABLP CO[C@@H]1COC[C@@H](N(C)C(=O)C[N@H+](C)C2CC[NH+](C)CC2)[C@@H]1OC ZINC000585286705 376521692 /nfs/dbraw/zinc/52/16/92/376521692.db2.gz OLEFHPIQNLOJJW-INMHGKMJSA-N 2 2 343.468 -0.100 40 0 EBABLP CO[C@@H]1COC[C@@H](N(C)C(=O)C[N@@H+](C)C2CC[NH+](C)CC2)[C@@H]1OC ZINC000585286705 376521699 /nfs/dbraw/zinc/52/16/99/376521699.db2.gz OLEFHPIQNLOJJW-INMHGKMJSA-N 2 2 343.468 -0.100 40 0 EBABLP CNC(=O)[C@@H]1CN(C(=O)C[NH+](C)Cc2cccnc2)CC[N@H+](C)C1 ZINC000257263149 536398453 /nfs/dbraw/zinc/39/84/53/536398453.db2.gz LOQGRZYLLNZMAH-HNNXBMFYSA-N 2 2 333.436 -0.350 40 0 EBABLP CNC(=O)[C@@H]1CN(C(=O)C[NH+](C)Cc2cccnc2)CC[N@@H+](C)C1 ZINC000257263149 536398454 /nfs/dbraw/zinc/39/84/54/536398454.db2.gz LOQGRZYLLNZMAH-HNNXBMFYSA-N 2 2 333.436 -0.350 40 0 EBABLP CNC(=O)[C@@H]1CN(C(=O)C[N@H+](C)Cc2cccnc2)CC[NH+](C)C1 ZINC000257263149 536398456 /nfs/dbraw/zinc/39/84/56/536398456.db2.gz LOQGRZYLLNZMAH-HNNXBMFYSA-N 2 2 333.436 -0.350 40 0 EBABLP CNC(=O)[C@@H]1CN(C(=O)C[N@@H+](C)Cc2cccnc2)CC[NH+](C)C1 ZINC000257263149 536398458 /nfs/dbraw/zinc/39/84/58/536398458.db2.gz LOQGRZYLLNZMAH-HNNXBMFYSA-N 2 2 333.436 -0.350 40 0 EBABLP C[N@H+](CC(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1)Cc1cccnc1 ZINC000257248921 244263357 /nfs/dbraw/zinc/26/33/57/244263357.db2.gz JFUVFEHBPPRGBW-SFHVURJKSA-N 2 2 348.447 -0.191 40 0 EBABLP C[N@@H+](CC(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1)Cc1cccnc1 ZINC000257248921 244263362 /nfs/dbraw/zinc/26/33/62/244263362.db2.gz JFUVFEHBPPRGBW-SFHVURJKSA-N 2 2 348.447 -0.191 40 0 EBABLP CC(=O)N1CC[NH+]([C@@H]2CN(C(=O)CCn3cc[nH+]c3)C[C@H]2O)CC1 ZINC000257309999 379199277 /nfs/dbraw/zinc/19/92/77/379199277.db2.gz UDGYILJXRLFWTI-HUUCEWRRSA-N 2 2 335.408 -0.991 40 0 EBABLP S=C(NCCC[NH+]1CCOCC1)NCCC[NH+]1CCOCC1 ZINC000020160761 212108097 /nfs/dbraw/zinc/10/80/97/212108097.db2.gz DMJQQHJNZVGDJV-UHFFFAOYSA-N 2 2 330.498 -0.105 40 0 EBABLP C[NH+]1CCN(c2ncc3c(ccn(N4CC[NH+](C)CC4)c3=O)n2)CC1 ZINC000009290406 419130538 /nfs/dbraw/zinc/13/05/38/419130538.db2.gz DRZVSHOQGDNUFC-UHFFFAOYSA-N 2 2 343.435 -0.573 40 0 EBABLP C[N@H+](CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1)Cc1cccnc1 ZINC000257259198 536304330 /nfs/dbraw/zinc/30/43/30/536304330.db2.gz KXHHPQWKGKYZNQ-IAGOWNOFSA-N 2 2 348.447 -0.193 40 0 EBABLP C[N@@H+](CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1)Cc1cccnc1 ZINC000257259198 536304331 /nfs/dbraw/zinc/30/43/31/536304331.db2.gz KXHHPQWKGKYZNQ-IAGOWNOFSA-N 2 2 348.447 -0.193 40 0 EBABLP C[NH+]1CCC([N@@H+]2C[C@@H](O)[C@](O)(CNC(=O)c3cscn3)C2)CC1 ZINC000257232192 244216827 /nfs/dbraw/zinc/21/68/27/244216827.db2.gz GJTZQSIQUAJBAS-HIFRSBDPSA-N 2 2 340.449 -0.625 40 0 EBABLP C[NH+]1CCC([N@H+]2C[C@@H](O)[C@](O)(CNC(=O)c3cscn3)C2)CC1 ZINC000257232192 244216831 /nfs/dbraw/zinc/21/68/31/244216831.db2.gz GJTZQSIQUAJBAS-HIFRSBDPSA-N 2 2 340.449 -0.625 40 0 EBABLP O=C(CCn1cc[nH+]c1)N[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257255890 244281059 /nfs/dbraw/zinc/28/10/59/244281059.db2.gz KJHWUTAGPJZTIH-XJKCOSOUSA-N 2 2 335.408 -0.897 40 0 EBABLP O=C(CCn1cc[nH+]c1)N[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257255890 244281066 /nfs/dbraw/zinc/28/10/66/244281066.db2.gz KJHWUTAGPJZTIH-XJKCOSOUSA-N 2 2 335.408 -0.897 40 0 EBABLP Cn1cc(C[N@@H+]2C[C@H]3C[C@H](C(=O)N4CC[NH+](C)CC4)N(C)[C@H]3C2)cn1 ZINC000096182576 376493065 /nfs/dbraw/zinc/49/30/65/376493065.db2.gz MYAAJSOBCGUWEB-ZACQAIPSSA-N 2 2 346.479 -0.301 40 0 EBABLP Cn1cc(C[N@H+]2C[C@H]3C[C@H](C(=O)N4CC[NH+](C)CC4)N(C)[C@H]3C2)cn1 ZINC000096182576 376493072 /nfs/dbraw/zinc/49/30/72/376493072.db2.gz MYAAJSOBCGUWEB-ZACQAIPSSA-N 2 2 346.479 -0.301 40 0 EBABLP Cn1cc(CN2C[C@H]3C[C@H](C(=O)N4CC[NH+](C)CC4)[N@H+](C)[C@H]3C2)cn1 ZINC000096182576 376493080 /nfs/dbraw/zinc/49/30/80/376493080.db2.gz MYAAJSOBCGUWEB-ZACQAIPSSA-N 2 2 346.479 -0.301 40 0 EBABLP Cn1cc(CN2C[C@H]3C[C@H](C(=O)N4CC[NH+](C)CC4)[N@@H+](C)[C@H]3C2)cn1 ZINC000096182576 376493088 /nfs/dbraw/zinc/49/30/88/376493088.db2.gz MYAAJSOBCGUWEB-ZACQAIPSSA-N 2 2 346.479 -0.301 40 0 EBABLP CC(=O)N1CC[NH+](C[C@@H]2OC[C@H]([NH2+]Cc3ccccn3)[C@H]2O)CC1 ZINC000514289568 419058415 /nfs/dbraw/zinc/05/84/15/419058415.db2.gz VFFNYBHYSUUCTE-YESZJQIVSA-N 2 2 334.420 -0.536 40 0 biogenic,in-vitro EBABLP COCC[NH2+][C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccc(OC)cc2)[C@@H]1O ZINC000096533296 379546337 /nfs/dbraw/zinc/54/63/37/379546337.db2.gz TZDKMQLHLBEKAY-OVYGPGRDSA-N 2 2 338.404 -0.126 40 0 biogenic,in-vitro EBABLP CC1CC[NH+]([C@H]2[C@@H](C[NH2+]C3CCOCC3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020466027 212134791 /nfs/dbraw/zinc/13/47/91/212134791.db2.gz YHVOMJQYPZQTIV-LTIDMASMSA-N 2 2 328.453 -0.024 40 0 biogenic,in-vitro EBABLP CNc1cc(N2CC[C@@](O)(CNC(=O)Cn3cc[nH+]c3C)C2)nc[nH+]1 ZINC000257320381 419302855 /nfs/dbraw/zinc/30/28/55/419302855.db2.gz VWOKDQQINZAIGA-MRXNPFEDSA-N 2 2 345.407 -0.219 40 0 EBABLP CNc1cc(N2CC[C@@](O)(CNC(=O)Cn3cc[nH+]c3C)C2)[nH+]cn1 ZINC000257320381 419302856 /nfs/dbraw/zinc/30/28/56/419302856.db2.gz VWOKDQQINZAIGA-MRXNPFEDSA-N 2 2 345.407 -0.219 40 0 EBABLP [NH3+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020465337 212134968 /nfs/dbraw/zinc/13/49/68/212134968.db2.gz IEARSSSKVUHPEZ-FXUDXRNXSA-N 2 2 325.384 -0.604 40 0 biogenic,in-vitro EBABLP C[NH+]1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccccn3)[C@@H]2O)CC1 ZINC000022920759 212334438 /nfs/dbraw/zinc/33/44/38/212334438.db2.gz RZYYLSVYJQTWJQ-OVYGPGRDSA-N 2 2 334.420 -0.728 40 0 biogenic,in-vitro EBABLP Cn1cc[nH+]c1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH+](C)C)[C@@H](O)[C@H]2O1 ZINC000225520379 420933756 /nfs/dbraw/zinc/93/37/56/420933756.db2.gz PPDJXLYTKROVLY-TVJKQAJBSA-N 2 2 338.408 -0.726 40 0 biogenic,in-vitro EBABLP Nc1nc(N)c2c([nH+]1)O[C@]1(C2)COCCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000257335902 295369994 /nfs/dbraw/zinc/36/99/94/295369994.db2.gz YMJRQAXFPZSLSY-INIZCTEOSA-N 2 2 348.407 -0.827 40 0 EBABLP Nc1nc2c(c(N)[nH+]1)C[C@]1(COCCN(C(=O)C3CC[NH2+]CC3)C1)O2 ZINC000257335902 295369997 /nfs/dbraw/zinc/36/99/97/295369997.db2.gz YMJRQAXFPZSLSY-INIZCTEOSA-N 2 2 348.407 -0.827 40 0 EBABLP CN(C(=O)/C=C/C[NH+](C)C)[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000585289078 376525346 /nfs/dbraw/zinc/52/53/46/376525346.db2.gz FHKRBFWNDAYERE-XQCNYHOHSA-N 2 2 338.452 -0.724 40 0 EBABLP CN(C(=O)/C=C/C[NH+](C)C)[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000585289078 376525355 /nfs/dbraw/zinc/52/53/55/376525355.db2.gz FHKRBFWNDAYERE-XQCNYHOHSA-N 2 2 338.452 -0.724 40 0 EBABLP C[N@H+]1[C@@H](C(=O)N2CC[NH+](C)CC2)C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21 ZINC000096182587 277214199 /nfs/dbraw/zinc/21/41/99/277214199.db2.gz MHDTXBUWAIBKOW-YUELXQCFSA-N 2 2 348.426 -0.101 40 0 EBABLP C[N@@H+]1[C@@H](C(=O)N2CC[NH+](C)CC2)C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21 ZINC000096182587 277214201 /nfs/dbraw/zinc/21/42/01/277214201.db2.gz MHDTXBUWAIBKOW-YUELXQCFSA-N 2 2 348.426 -0.101 40 0 EBABLP Cn1nc(C(=O)N2CC[NH+](C)CC2)cc1C(=O)N1CC[NH+](C)CC1 ZINC000036617935 213103527 /nfs/dbraw/zinc/10/35/27/213103527.db2.gz IYHZFRXCCOWWGM-UHFFFAOYSA-N 2 2 334.424 -0.805 40 0 EBABLP C[NH+]1CCN(S(=O)(=O)c2cnccc2N2CC[NH2+]CC2)CC1 ZINC000072210666 419048794 /nfs/dbraw/zinc/04/87/94/419048794.db2.gz RMBHFTJJUVSBDR-UHFFFAOYSA-N 2 2 325.438 -0.573 40 0 EBABLP CC[NH+]1CCN(S(=O)(=O)c2cnccc2N2CC[NH2+]CC2)CC1 ZINC000072210668 419048742 /nfs/dbraw/zinc/04/87/42/419048742.db2.gz RTKGLXKDLJWRDV-UHFFFAOYSA-N 2 2 339.465 -0.183 40 0 EBABLP CCCCc1[nH]c(CN2CC[NH+]([C@@H]3COC[C@@H](O)[C@H]3O)CC2)c[nH+]1 ZINC000585291588 376527017 /nfs/dbraw/zinc/52/70/17/376527017.db2.gz QKZWEHZFLHNEFU-INMHGKMJSA-N 2 2 338.452 -0.010 40 0 EBABLP COc1cc(C[NH2+]CC[NH2+]CCO)cc(Cl)c1OCC(N)=O ZINC000022075768 378434371 /nfs/dbraw/zinc/43/43/71/378434371.db2.gz PCYIPUMMQUIYSZ-UHFFFAOYSA-N 2 2 331.800 -0.116 40 0 EBABLP CN1c2ccccc2[C@@]2(NC(=[NH2+])NC(N3CC[NH+](C)CC3)=[NH+]2)C1=O ZINC000019330879 419200114 /nfs/dbraw/zinc/20/01/14/419200114.db2.gz OPMOVIMJCINRAP-INIZCTEOSA-N 3 2 327.392 -0.663 40 0 EBABLP CC(=O)N1CC[NH+]([C@@H]2CN(C(=O)C3CC[NH+](C)CC3)C[C@H]2O)CC1 ZINC000257270281 276996544 /nfs/dbraw/zinc/99/65/44/276996544.db2.gz MTNBOESYURAXLV-HZPDHXFCSA-N 2 2 338.452 -0.936 40 0 EBABLP COC[C@H]1CCC[N@H+]1[C@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000020465328 212134475 /nfs/dbraw/zinc/13/44/75/212134475.db2.gz NTFASRTXNQUZAG-UHDSXZAQSA-N 2 2 344.452 -0.645 40 0 biogenic,in-vitro EBABLP COC[C@H]1CCC[N@@H+]1[C@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000020465328 212134472 /nfs/dbraw/zinc/13/44/72/212134472.db2.gz NTFASRTXNQUZAG-UHDSXZAQSA-N 2 2 344.452 -0.645 40 0 biogenic,in-vitro EBABLP C[N@H+](CC(=O)N1C[C@@H](O)[C@H](N2CC[NH+](C)CC2)C1)Cc1cccnc1 ZINC000257211163 244150520 /nfs/dbraw/zinc/15/05/20/244150520.db2.gz BXSXJCOIJRULBD-IAGOWNOFSA-N 2 2 347.463 -0.668 40 0 EBABLP C[N@@H+](CC(=O)N1C[C@@H](O)[C@H](N2CC[NH+](C)CC2)C1)Cc1cccnc1 ZINC000257211163 244150530 /nfs/dbraw/zinc/15/05/30/244150530.db2.gz BXSXJCOIJRULBD-IAGOWNOFSA-N 2 2 347.463 -0.668 40 0 EBABLP Nn1c(CCC[NH+]2CCOCC2)nnc1CCC[NH+]1CCOCC1 ZINC000225149397 378551052 /nfs/dbraw/zinc/55/10/52/378551052.db2.gz YJDCTEIQNUVUNC-UHFFFAOYSA-N 2 2 338.456 -0.479 40 0 EBABLP C[NH+]1CCC([N@@H+]2C[C@H]3NS(=O)(=O)c4cccnc4O[C@H]3C2)CC1 ZINC000514289393 419059023 /nfs/dbraw/zinc/05/90/23/419059023.db2.gz JVFYXIPLUBGIKY-OLZOCXBDSA-N 2 2 338.433 -0.101 40 0 biogenic,in-vitro EBABLP C[NH+]1CCC([N@H+]2C[C@H]3NS(=O)(=O)c4cccnc4O[C@H]3C2)CC1 ZINC000514289393 419059027 /nfs/dbraw/zinc/05/90/27/419059027.db2.gz JVFYXIPLUBGIKY-OLZOCXBDSA-N 2 2 338.433 -0.101 40 0 biogenic,in-vitro EBABLP CC1CC[NH+]([C@H]2[C@@H](C[NH2+]C3CC[NH+](C)CC3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020466024 212135068 /nfs/dbraw/zinc/13/50/68/212135068.db2.gz HPLOXQRGGRGMDB-VSZNYVQBSA-N 3 2 341.496 -0.109 40 0 biogenic,in-vitro EBABLP CC(=O)N1CCC[N@H+](C[C@@H]2OC[C@H]([NH2+]Cc3ccccn3)[C@H]2O)CC1 ZINC000514288657 419059431 /nfs/dbraw/zinc/05/94/31/419059431.db2.gz JWSSUCKWGPDQHQ-OKZBNKHCSA-N 2 2 348.447 -0.146 40 0 biogenic,in-vitro EBABLP CC(=O)N1CCC[N@@H+](C[C@@H]2OC[C@H]([NH2+]Cc3ccccn3)[C@H]2O)CC1 ZINC000514288657 419059436 /nfs/dbraw/zinc/05/94/36/419059436.db2.gz JWSSUCKWGPDQHQ-OKZBNKHCSA-N 2 2 348.447 -0.146 40 0 biogenic,in-vitro EBABLP CC1(C(=O)N2CC[C@]3(Cc4c([nH+]c(N)nc4N)O3)C2)CC[NH2+]CC1 ZINC000257236970 276097454 /nfs/dbraw/zinc/09/74/54/276097454.db2.gz HEQGIXYLBXKSEQ-INIZCTEOSA-N 2 2 332.408 -0.063 40 0 EBABLP CC1(C(=O)N2CC[C@]3(Cc4c(nc(N)[nH+]c4N)O3)C2)CC[NH2+]CC1 ZINC000257236970 276097456 /nfs/dbraw/zinc/09/74/56/276097456.db2.gz HEQGIXYLBXKSEQ-INIZCTEOSA-N 2 2 332.408 -0.063 40 0 EBABLP O=C(CN1CC[NH+](CCO)CC1)N[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000257214074 244161653 /nfs/dbraw/zinc/16/16/53/244161653.db2.gz CKKWSWPJMKDEHB-MRXNPFEDSA-N 2 2 347.463 -0.224 40 0 EBABLP C[N@@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)C[C@H](C(N)=O)C1 ZINC000257229498 244207281 /nfs/dbraw/zinc/20/72/81/244207281.db2.gz FYILNHFHCDLZTH-CYBMUJFWSA-N 2 2 328.376 -0.244 40 0 EBABLP C[N@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)C[C@H](C(N)=O)C1 ZINC000257229498 244207287 /nfs/dbraw/zinc/20/72/87/244207287.db2.gz FYILNHFHCDLZTH-CYBMUJFWSA-N 2 2 328.376 -0.244 40 0 EBABLP C[NH+]1CCC([N@@H+]2CC[C@@](O)(CNC(=O)c3cnccn3)[C@H](O)C2)CC1 ZINC000257329930 419303544 /nfs/dbraw/zinc/30/35/44/419303544.db2.gz XMBKUIKYQQCFHP-NVXWUHKLSA-N 2 2 349.435 -0.902 40 0 EBABLP C[NH+]1CCC([N@H+]2CC[C@@](O)(CNC(=O)c3cnccn3)[C@H](O)C2)CC1 ZINC000257329930 419303547 /nfs/dbraw/zinc/30/35/47/419303547.db2.gz XMBKUIKYQQCFHP-NVXWUHKLSA-N 2 2 349.435 -0.902 40 0 EBABLP CS(=O)(=O)NCc1c[nH+]c2n1CC[N@@H+](C[C@H]1CCOC1)CC2 ZINC000096197030 376492669 /nfs/dbraw/zinc/49/26/69/376492669.db2.gz NVEURNZTUDPEQK-GFCCVEGCSA-N 2 2 328.438 -0.173 40 0 EBABLP CS(=O)(=O)NCc1c[nH+]c2n1CC[N@H+](C[C@H]1CCOC1)CC2 ZINC000096197030 376492677 /nfs/dbraw/zinc/49/26/77/376492677.db2.gz NVEURNZTUDPEQK-GFCCVEGCSA-N 2 2 328.438 -0.173 40 0 EBABLP COC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2[nH]cc[nH+]2)[N@@H+]1C ZINC000022922500 212334330 /nfs/dbraw/zinc/33/43/30/212334330.db2.gz MULIAZPZYCEFIP-ZOWXZIJZSA-N 2 2 335.408 -0.264 40 0 biogenic,in-vitro EBABLP COC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2[nH]cc[nH+]2)[N@H+]1C ZINC000022922500 212334332 /nfs/dbraw/zinc/33/43/32/212334332.db2.gz MULIAZPZYCEFIP-ZOWXZIJZSA-N 2 2 335.408 -0.264 40 0 biogenic,in-vitro EBABLP CC(=O)N1CC[NH2+]C[C@H]1C(=O)N1CCC(c2c[nH+]cn2CCO)CC1 ZINC000257221239 244184191 /nfs/dbraw/zinc/18/41/91/244184191.db2.gz DOBUDVPHVMJYBA-INIZCTEOSA-N 2 2 349.435 -0.598 40 0 EBABLP CS(=O)(=O)NCc1c[nH+]c2n1CC[N@@H+](C[C@@H]1CCOC1)CC2 ZINC000096197029 376493342 /nfs/dbraw/zinc/49/33/42/376493342.db2.gz NVEURNZTUDPEQK-LBPRGKRZSA-N 2 2 328.438 -0.173 40 0 EBABLP CS(=O)(=O)NCc1c[nH+]c2n1CC[N@H+](C[C@@H]1CCOC1)CC2 ZINC000096197029 376493348 /nfs/dbraw/zinc/49/33/48/376493348.db2.gz NVEURNZTUDPEQK-LBPRGKRZSA-N 2 2 328.438 -0.173 40 0 EBABLP CN1c2ccccc2[C@]2(NC(=[NH2+])NC(N3CC[NH+](C)CC3)=[NH+]2)C1=O ZINC000019330875 277219111 /nfs/dbraw/zinc/21/91/11/277219111.db2.gz OPMOVIMJCINRAP-MRXNPFEDSA-N 3 2 327.392 -0.663 40 0 EBABLP Cn1cc(C[N@H+]2Cc3ccnn3C[C@H](C(=O)NCC[NH+](C)C)C2)cn1 ZINC000096188832 376491750 /nfs/dbraw/zinc/49/17/50/376491750.db2.gz BJLIVAVRCWKFID-OAHLLOKOSA-N 2 2 345.451 -0.074 40 0 EBABLP Cn1cc(C[N@@H+]2Cc3ccnn3C[C@H](C(=O)NCC[NH+](C)C)C2)cn1 ZINC000096188832 376491761 /nfs/dbraw/zinc/49/17/61/376491761.db2.gz BJLIVAVRCWKFID-OAHLLOKOSA-N 2 2 345.451 -0.074 40 0 EBABLP Cn1cc(C[N@H+]2Cc3ccnn3C[C@@H](C(=O)NCC[NH+](C)C)C2)cn1 ZINC000096188833 376493277 /nfs/dbraw/zinc/49/32/77/376493277.db2.gz BJLIVAVRCWKFID-HNNXBMFYSA-N 2 2 345.451 -0.074 40 0 EBABLP Cn1cc(C[N@@H+]2Cc3ccnn3C[C@@H](C(=O)NCC[NH+](C)C)C2)cn1 ZINC000096188833 376493285 /nfs/dbraw/zinc/49/32/85/376493285.db2.gz BJLIVAVRCWKFID-HNNXBMFYSA-N 2 2 345.451 -0.074 40 0 EBABLP Cn1ccnc1CN1C(=O)CO[C@H]2C[N@H+](C3CC[NH+](C)CC3)C[C@H]21 ZINC000067897335 379845451 /nfs/dbraw/zinc/84/54/51/379845451.db2.gz NEDPSXDAZUKQKK-CABCVRRESA-N 2 2 333.436 -0.074 40 0 biogenic,in-vitro EBABLP Cn1ccnc1CN1C(=O)CO[C@H]2C[N@@H+](C3CC[NH+](C)CC3)C[C@H]21 ZINC000067897335 379845463 /nfs/dbraw/zinc/84/54/63/379845463.db2.gz NEDPSXDAZUKQKK-CABCVRRESA-N 2 2 333.436 -0.074 40 0 biogenic,in-vitro EBABLP C[NH+](C)CCNc1nc(NCCN2CC[NH+](C)CC2)cc(C2CC2)[nH+]1 ZINC000328967214 419508156 /nfs/dbraw/zinc/50/81/56/419508156.db2.gz CRCCJKYXWITHLE-UHFFFAOYSA-N 3 2 347.511 -0.169 40 0 EBABLP CC(=O)N1CCC([NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cc[nH+]c3)[C@H]2O)CC1 ZINC000952844834 803809085 /nfs/dbraw/zinc/80/90/85/803809085.db2.gz MPRBVWNEUJDQTC-DGXTUMSLSA-N 2 2 336.392 -0.491 40 0 biogenic,in-vitro EBABLP C[N@H+](CC(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1)Cc1cccnc1 ZINC000257248920 244264469 /nfs/dbraw/zinc/26/44/69/244264469.db2.gz JFUVFEHBPPRGBW-GOSISDBHSA-N 2 2 348.447 -0.191 40 0 EBABLP C[N@@H+](CC(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1)Cc1cccnc1 ZINC000257248920 244264473 /nfs/dbraw/zinc/26/44/73/244264473.db2.gz JFUVFEHBPPRGBW-GOSISDBHSA-N 2 2 348.447 -0.191 40 0 EBABLP CNC(=O)[C@H]1CN(C(=O)C[NH+](C)Cc2cccnc2)CC[N@H+](C)C1 ZINC000257263150 244352695 /nfs/dbraw/zinc/35/26/95/244352695.db2.gz LOQGRZYLLNZMAH-OAHLLOKOSA-N 2 2 333.436 -0.350 40 0 EBABLP CNC(=O)[C@H]1CN(C(=O)C[NH+](C)Cc2cccnc2)CC[N@@H+](C)C1 ZINC000257263150 244352697 /nfs/dbraw/zinc/35/26/97/244352697.db2.gz LOQGRZYLLNZMAH-OAHLLOKOSA-N 2 2 333.436 -0.350 40 0 EBABLP CNC(=O)[C@H]1CN(C(=O)C[N@H+](C)Cc2cccnc2)CC[NH+](C)C1 ZINC000257263150 244352703 /nfs/dbraw/zinc/35/27/03/244352703.db2.gz LOQGRZYLLNZMAH-OAHLLOKOSA-N 2 2 333.436 -0.350 40 0 EBABLP CNC(=O)[C@H]1CN(C(=O)C[N@@H+](C)Cc2cccnc2)CC[NH+](C)C1 ZINC000257263150 244352704 /nfs/dbraw/zinc/35/27/04/244352704.db2.gz LOQGRZYLLNZMAH-OAHLLOKOSA-N 2 2 333.436 -0.350 40 0 EBABLP Cn1cnc(S(=O)(=O)N2Cc3[nH+]ccn3C[C@@H](C[NH+](C)C)C2)c1 ZINC000096066893 376490122 /nfs/dbraw/zinc/49/01/22/376490122.db2.gz AKGZHMRSYGQJOM-GFCCVEGCSA-N 2 2 338.437 -0.001 40 0 EBABLP C[NH+]1CCC([NH2+][C@@H]2CO[C@H](CNC(=O)c3ccncc3)[C@H]2O)CC1 ZINC000077265213 381192586 /nfs/dbraw/zinc/19/25/86/381192586.db2.gz MZVYFANAKXDQPW-OAGGEKHMSA-N 2 2 334.420 -0.377 40 0 biogenic,in-vitro EBABLP NC(=O)[C@@H]([NH3+])CCC(=O)N1C[C@@H](O)[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257329720 419303469 /nfs/dbraw/zinc/30/34/69/419303469.db2.gz XLFRKWMMXIBAPK-MELADBBJSA-N 2 2 345.403 -0.711 40 0 EBABLP CN1CC[NH+]([C@H]2CCN(C(=O)CCn3cc[nH+]c3)CC[C@@H]2O)CC1 ZINC000257240664 244240961 /nfs/dbraw/zinc/24/09/61/244240961.db2.gz HUOFSEHTRNBABZ-HOTGVXAUSA-N 2 2 335.452 -0.128 40 0 EBABLP Cn1cc(C[N@H+]2CCc3[nH+]cc(CNS(C)(=O)=O)n3CC2)cn1 ZINC000096197018 376493615 /nfs/dbraw/zinc/49/36/15/376493615.db2.gz SVSPVSRLCBSDIA-UHFFFAOYSA-N 2 2 338.437 -0.276 40 0 EBABLP Cn1cc(C[N@@H+]2CCc3[nH+]cc(CNS(C)(=O)=O)n3CC2)cn1 ZINC000096197018 376493621 /nfs/dbraw/zinc/49/36/21/376493621.db2.gz SVSPVSRLCBSDIA-UHFFFAOYSA-N 2 2 338.437 -0.276 40 0 EBABLP Cn1cnc(S(=O)(=O)N2Cc3[nH+]ccn3C[C@H](C[NH+](C)C)C2)c1 ZINC000096066892 376489849 /nfs/dbraw/zinc/48/98/49/376489849.db2.gz AKGZHMRSYGQJOM-LBPRGKRZSA-N 2 2 338.437 -0.001 40 0 EBABLP CC(=O)N1CC[NH2+]C[C@@H]1C(=O)N1CCC(c2c[nH+]cn2CCO)CC1 ZINC000257221240 244185395 /nfs/dbraw/zinc/18/53/95/244185395.db2.gz DOBUDVPHVMJYBA-MRXNPFEDSA-N 2 2 349.435 -0.598 40 0 EBABLP O=C(CN1CC[NH+](CCO)CC1)N[C@H]1CCCN(c2cccc[nH+]2)C1 ZINC000257214073 244160737 /nfs/dbraw/zinc/16/07/37/244160737.db2.gz CKKWSWPJMKDEHB-INIZCTEOSA-N 2 2 347.463 -0.224 40 0 EBABLP C[NH+]1CCC([NH2+]C[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCCCC2)CC1 ZINC000020465724 212134716 /nfs/dbraw/zinc/13/47/16/212134716.db2.gz OFDBWLLAPGEVQY-LTIDMASMSA-N 3 2 327.469 -0.355 40 0 biogenic,in-vitro EBABLP O=C(/C=C/C[NH+]1CCOCC1)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585292231 376526920 /nfs/dbraw/zinc/52/69/20/376526920.db2.gz ZDXJQKRDESUHGB-HZGQQCFVSA-N 2 2 339.436 -0.785 40 0 EBABLP CNc1cc(N2CC[C@](O)(CNC(=O)Cn3cc[nH+]c3C)C2)nc[nH+]1 ZINC000257320380 419302243 /nfs/dbraw/zinc/30/22/43/419302243.db2.gz VWOKDQQINZAIGA-INIZCTEOSA-N 2 2 345.407 -0.219 40 0 EBABLP CNc1cc(N2CC[C@](O)(CNC(=O)Cn3cc[nH+]c3C)C2)[nH+]cn1 ZINC000257320380 419302245 /nfs/dbraw/zinc/30/22/45/419302245.db2.gz VWOKDQQINZAIGA-INIZCTEOSA-N 2 2 345.407 -0.219 40 0 EBABLP CC1(C(=O)N2CC[C@@]3(Cc4c([nH+]c(N)nc4N)O3)C2)CC[NH2+]CC1 ZINC000257236971 278173370 /nfs/dbraw/zinc/17/33/70/278173370.db2.gz HEQGIXYLBXKSEQ-MRXNPFEDSA-N 2 2 332.408 -0.063 40 0 EBABLP CC1(C(=O)N2CC[C@@]3(Cc4c(nc(N)[nH+]c4N)O3)C2)CC[NH2+]CC1 ZINC000257236971 278173371 /nfs/dbraw/zinc/17/33/71/278173371.db2.gz HEQGIXYLBXKSEQ-MRXNPFEDSA-N 2 2 332.408 -0.063 40 0 EBABLP C[NH+]1CCN(C[C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)CC1 ZINC000022926957 563651161 /nfs/dbraw/zinc/65/11/61/563651161.db2.gz JRPCDWWWPLMOIG-SOUVJXGZSA-N 2 2 330.498 -0.507 40 0 biogenic,in-vitro EBABLP C[N@H+](CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1)Cc1ccccn1 ZINC000257304716 379199043 /nfs/dbraw/zinc/19/90/43/379199043.db2.gz SMVQQXZRNOSULH-IAGOWNOFSA-N 2 2 348.447 -0.193 40 0 EBABLP C[N@@H+](CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1)Cc1ccccn1 ZINC000257304716 379199051 /nfs/dbraw/zinc/19/90/51/379199051.db2.gz SMVQQXZRNOSULH-IAGOWNOFSA-N 2 2 348.447 -0.193 40 0 EBABLP OCCNc1nc(NCC[NH+]2CCOCC2)cc(-c2ccncc2)[nH+]1 ZINC000329058978 419506820 /nfs/dbraw/zinc/50/68/20/419506820.db2.gz WEJGVZKNDBIBMU-UHFFFAOYSA-N 2 2 344.419 -0.469 40 0 EBABLP Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)COCCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000257335903 295369700 /nfs/dbraw/zinc/36/97/00/295369700.db2.gz YMJRQAXFPZSLSY-MRXNPFEDSA-N 2 2 348.407 -0.827 40 0 EBABLP Nc1nc2c(c(N)[nH+]1)C[C@@]1(COCCN(C(=O)C3CC[NH2+]CC3)C1)O2 ZINC000257335903 295369702 /nfs/dbraw/zinc/36/97/02/295369702.db2.gz YMJRQAXFPZSLSY-MRXNPFEDSA-N 2 2 348.407 -0.827 40 0 EBABLP