smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)N1CCN(c2cccc[nH+]2)CC1 ZINC000015675295 553534032 /nfs/dbraw/zinc/53/40/32/553534032.db2.gz BRWXBARSRWRURG-GKJHBJHPSA-N 1 2 511.000 0.241 40 0 biogenic,in-vitro KCABLO O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCCC[NH+]1CCOCC1)OCO3 ZINC000019940477 553639170 /nfs/dbraw/zinc/63/91/70/553639170.db2.gz ZNNCEHWOXYXADE-UHFFFAOYSA-N 1 2 517.652 0.988 40 0 KCABLO COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000020465539 291672348 /nfs/dbraw/zinc/67/23/48/291672348.db2.gz CCIWCIVRPWIJAP-NAVOZUGXSA-N 1 2 507.609 0.294 40 0 biogenic,in-vitro KCABLO COc1ccccc1N1CC[NH+]([C@H]2[C@@H](CNS(=O)(=O)c3ccc(Cl)cc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465545 291674582 /nfs/dbraw/zinc/67/45/82/291674582.db2.gz BANJWIMABHWVKT-WZYRSQIMSA-N 1 2 512.028 0.938 40 0 biogenic,in-vitro KCABLO COCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCC[NH+]1CCOCC1 ZINC000020504778 291661799 /nfs/dbraw/zinc/66/17/99/291661799.db2.gz GHVGXWQHWSCDDE-LDWUQXNOSA-N 1 2 524.684 0.982 40 0 biogenic,in-vitro KCABLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](CCO)CC3)ccc1OCC)[nH]c2=O ZINC000021981375 553722696 /nfs/dbraw/zinc/72/26/96/553722696.db2.gz NEYKRKVLEWKOBI-UHFFFAOYSA-N 1 2 504.613 0.973 40 0 in-vitro KCABLO COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022609633 553748202 /nfs/dbraw/zinc/74/82/02/553748202.db2.gz FLFQUWSWRMLLIG-NRFANRHFSA-N 1 2 523.590 0.897 40 0 KCABLO COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022609637 553748170 /nfs/dbraw/zinc/74/81/70/553748170.db2.gz FLFQUWSWRMLLIG-OAQYLSRUSA-N 1 2 523.590 0.897 40 0 KCABLO CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000038784311 554277574 /nfs/dbraw/zinc/27/75/74/554277574.db2.gz SVGYPXFNNGCRLR-OAQYLSRUSA-N 1 2 508.579 0.736 40 0 KCABLO CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000038784313 554277608 /nfs/dbraw/zinc/27/76/08/554277608.db2.gz SVGYPXFNNGCRLR-NRFANRHFSA-N 1 2 508.579 0.736 40 0 KCABLO COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000059607400 554410399 /nfs/dbraw/zinc/41/03/99/554410399.db2.gz YWFZQRFNNBAGDH-JOCHJYFZSA-N 1 2 553.616 0.906 40 0 KCABLO COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000059607404 554410508 /nfs/dbraw/zinc/41/05/08/554410508.db2.gz YWFZQRFNNBAGDH-QFIPXVFZSA-N 1 2 553.616 0.906 40 0 KCABLO CC(C)C[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C ZINC000070665307 553596090 /nfs/dbraw/zinc/59/60/90/553596090.db2.gz RGJSHXRXZBWHJK-DNVJHFABSA-N 1 2 629.715 0.596 40 0 KCABLO CC(C)C[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C ZINC000070665307 553596089 /nfs/dbraw/zinc/59/60/89/553596089.db2.gz RGJSHXRXZBWHJK-DNVJHFABSA-N 1 2 629.715 0.596 40 0 KCABLO CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C ZINC000070665311 553596094 /nfs/dbraw/zinc/59/60/94/553596094.db2.gz RGJSHXRXZBWHJK-ZLNRFVROSA-N 1 2 629.715 0.596 40 0 KCABLO CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C ZINC000070665311 553596093 /nfs/dbraw/zinc/59/60/93/553596093.db2.gz RGJSHXRXZBWHJK-ZLNRFVROSA-N 1 2 629.715 0.596 40 0 KCABLO Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@@H]3CCC(=O)N3)ccc12 ZINC000071788398 553638881 /nfs/dbraw/zinc/63/88/81/553638881.db2.gz MZUKTPVHFSNFMB-UFYCRDLUSA-N 1 2 520.546 0.760 40 0 KCABLO Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3c[nH+]c[nH]3)NC(=O)[C@@H]3CCC(=O)N3)ccc12 ZINC000071788398 553638879 /nfs/dbraw/zinc/63/88/79/553638879.db2.gz MZUKTPVHFSNFMB-UFYCRDLUSA-N 1 2 520.546 0.760 40 0 KCABLO CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CC[NH+](CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O ZINC000082178772 553674823 /nfs/dbraw/zinc/67/48/23/553674823.db2.gz MYBWNNKKVPOGQY-UHFFFAOYSA-N 1 2 732.792 0.515 40 0 KCABLO C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000085866842 553687180 /nfs/dbraw/zinc/68/71/80/553687180.db2.gz ICRZPMUCIXEABQ-KBCQWCIPSA-N 1 2 742.831 0.984 40 0 KCABLO C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000085866842 553687178 /nfs/dbraw/zinc/68/71/78/553687178.db2.gz ICRZPMUCIXEABQ-KBCQWCIPSA-N 1 2 742.831 0.984 40 0 KCABLO C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000085866850 553687025 /nfs/dbraw/zinc/68/70/25/553687025.db2.gz ICRZPMUCIXEABQ-QGTUIOLUSA-N 1 2 742.831 0.984 40 0 KCABLO C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000085866850 553687022 /nfs/dbraw/zinc/68/70/22/553687022.db2.gz ICRZPMUCIXEABQ-QGTUIOLUSA-N 1 2 742.831 0.984 40 0 KCABLO C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(N)=O ZINC000085866853 553687426 /nfs/dbraw/zinc/68/74/26/553687426.db2.gz ICRZPMUCIXEABQ-QKDIEKDRSA-N 1 2 742.831 0.984 40 0 KCABLO C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(N)=O ZINC000085866853 553687424 /nfs/dbraw/zinc/68/74/24/553687424.db2.gz ICRZPMUCIXEABQ-QKDIEKDRSA-N 1 2 742.831 0.984 40 0 KCABLO C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(N)=O ZINC000085866857 553687463 /nfs/dbraw/zinc/68/74/63/553687463.db2.gz ICRZPMUCIXEABQ-CCOBIDFTSA-N 1 2 742.831 0.984 40 0 KCABLO C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(N)=O ZINC000085866857 553687460 /nfs/dbraw/zinc/68/74/60/553687460.db2.gz ICRZPMUCIXEABQ-CCOBIDFTSA-N 1 2 742.831 0.984 40 0 KCABLO COC(=O)c1cc2c(cc1C(=O)OC)OCCOCCOCC[NH+](Cc1cn(CCOCCOCCO)nn1)CCOCCOCCO2 ZINC000095101043 553700110 /nfs/dbraw/zinc/70/01/10/553700110.db2.gz OAUKMQIKYBEQMI-UHFFFAOYSA-N 1 2 684.740 0.217 40 0 KCABLO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](Cc1cccs1)C3)[C@H](O)[C@@H]2O ZINC000097976509 553970611 /nfs/dbraw/zinc/97/06/11/553970611.db2.gz GPVDGCQYMCNZOH-OKUNDSEXSA-N 1 2 578.732 0.192 40 0 KCABLO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](Cc1cccs1)C3)[C@H](O)[C@@H]2O ZINC000097976509 553970608 /nfs/dbraw/zinc/97/06/08/553970608.db2.gz GPVDGCQYMCNZOH-OKUNDSEXSA-N 1 2 578.732 0.192 40 0 KCABLO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](Cc1ccsc1)C3)[C@H](O)[C@@H]2O ZINC000097976510 553970618 /nfs/dbraw/zinc/97/06/18/553970618.db2.gz JMJVSKXIKJXLFJ-AVLDEFEFSA-N 1 2 578.732 0.192 40 0 KCABLO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](Cc1ccsc1)C3)[C@H](O)[C@@H]2O ZINC000097976510 553970617 /nfs/dbraw/zinc/97/06/17/553970617.db2.gz JMJVSKXIKJXLFJ-AVLDEFEFSA-N 1 2 578.732 0.192 40 0 KCABLO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](Cc1cccc(Cl)c1)C3)[C@H](O)[C@@H]2O ZINC000097976513 553970593 /nfs/dbraw/zinc/97/05/93/553970593.db2.gz LTXBCCBSDRXRIG-VTMLMQFPSA-N 1 2 607.148 0.784 40 0 KCABLO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](Cc1cccc(Cl)c1)C3)[C@H](O)[C@@H]2O ZINC000097976513 553970592 /nfs/dbraw/zinc/97/05/92/553970592.db2.gz LTXBCCBSDRXRIG-VTMLMQFPSA-N 1 2 607.148 0.784 40 0 KCABLO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](Cc1ccc(F)cc1)C3)[C@H](O)[C@@H]2O ZINC000097976514 553970587 /nfs/dbraw/zinc/97/05/87/553970587.db2.gz LPDVHXHZPAWNRB-VTMLMQFPSA-N 1 2 590.693 0.270 40 0 KCABLO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](Cc1ccc(F)cc1)C3)[C@H](O)[C@@H]2O ZINC000097976514 553970584 /nfs/dbraw/zinc/97/05/84/553970584.db2.gz LPDVHXHZPAWNRB-VTMLMQFPSA-N 1 2 590.693 0.270 40 0 KCABLO CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](Cc1ccc(C(F)(F)F)cc1)C3)[C@H](O)[C@@H]2O ZINC000097976598 553971500 /nfs/dbraw/zinc/97/15/00/553971500.db2.gz UWTWFNWZFRCOGG-LOIFCEGPSA-N 1 2 627.661 0.305 40 0 KCABLO CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](Cc1ccc(C(F)(F)F)cc1)C3)[C@H](O)[C@@H]2O ZINC000097976598 553971497 /nfs/dbraw/zinc/97/14/97/553971497.db2.gz UWTWFNWZFRCOGG-LOIFCEGPSA-N 1 2 627.661 0.305 40 0 KCABLO CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](Cc1ccc(OC(F)(F)F)cc1)C3)[C@H](O)[C@@H]2O ZINC000097976599 553971374 /nfs/dbraw/zinc/97/13/74/553971374.db2.gz CSNRGMSGKILYDN-OZOVVKLTSA-N 1 2 643.660 0.185 40 0 KCABLO CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](Cc1ccc(OC(F)(F)F)cc1)C3)[C@H](O)[C@@H]2O ZINC000097976599 553971370 /nfs/dbraw/zinc/97/13/70/553971370.db2.gz CSNRGMSGKILYDN-OZOVVKLTSA-N 1 2 643.660 0.185 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@@H+](Cc2cccs2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976667 553972268 /nfs/dbraw/zinc/97/22/68/553972268.db2.gz NLCBEUJJOOPASU-GSSQGTSKSA-N 1 2 614.721 0.079 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](Cc2cccs2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976667 553972267 /nfs/dbraw/zinc/97/22/67/553972267.db2.gz NLCBEUJJOOPASU-GSSQGTSKSA-N 1 2 614.721 0.079 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@@H+](Cc2cccc(OC)c2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976670 553972105 /nfs/dbraw/zinc/97/21/05/553972105.db2.gz FCLKVQPGBOTSLY-RTUZIKGKSA-N 1 2 638.718 0.026 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](Cc2cccc(OC)c2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976670 553972102 /nfs/dbraw/zinc/97/21/02/553972102.db2.gz FCLKVQPGBOTSLY-RTUZIKGKSA-N 1 2 638.718 0.026 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@@H+](Cc2cccc(Cl)c2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976671 553972193 /nfs/dbraw/zinc/97/21/93/553972193.db2.gz QVJJRKTYBUODIG-FUUVIJHQSA-N 1 2 643.137 0.670 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](Cc2cccc(Cl)c2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976671 553972191 /nfs/dbraw/zinc/97/21/91/553972191.db2.gz QVJJRKTYBUODIG-FUUVIJHQSA-N 1 2 643.137 0.670 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@@H+](Cc2ccc(F)cc2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976672 553972161 /nfs/dbraw/zinc/97/21/61/553972161.db2.gz BOIMMBHLIKVPFF-FUUVIJHQSA-N 1 2 626.682 0.156 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](Cc2ccc(F)cc2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976672 553972156 /nfs/dbraw/zinc/97/21/56/553972156.db2.gz BOIMMBHLIKVPFF-FUUVIJHQSA-N 1 2 626.682 0.156 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@@H+](Cc2ccc(OC(F)(F)F)cc2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976676 553972238 /nfs/dbraw/zinc/97/22/38/553972238.db2.gz SNQBFNWZTINBPA-UZIJUQLFSA-N 1 2 692.688 0.916 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](Cc2ccc(OC(F)(F)F)cc2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976676 553972236 /nfs/dbraw/zinc/97/22/36/553972236.db2.gz SNQBFNWZTINBPA-UZIJUQLFSA-N 1 2 692.688 0.916 40 0 KCABLO CC(=O)OC[C@@H]1O[C@H]([NH2+][C@@H]2CCc3c2[nH]c(=O)n(C2CCCCC2)c3=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105786792 1066293047 /nfs/dbraw/zinc/29/30/47/1066293047.db2.gz HTAFSIQDTAMOAL-JCIOOMFDSA-N 1 2 579.603 0.702 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@@H+](Cc2ccsc2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000108317752 571423317 /nfs/dbraw/zinc/42/33/17/571423317.db2.gz ZNBNTENZCMKBGL-FLUKGCOCSA-N 1 2 614.721 0.079 40 0 KCABLO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](Cc2ccsc2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000108317752 571423316 /nfs/dbraw/zinc/42/33/16/571423316.db2.gz ZNBNTENZCMKBGL-FLUKGCOCSA-N 1 2 614.721 0.079 40 0 KCABLO CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](Cc2ccc(C(F)(F)F)cc2)C3)[C@H](O)[C@@H]1O ZINC000150655515 571526720 /nfs/dbraw/zinc/52/67/20/571526720.db2.gz XORKTKGSWHVOPV-QEHADNFDSA-N 1 2 653.699 0.249 40 0 KCABLO CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@H+](Cc2ccc(C(F)(F)F)cc2)C3)[C@H](O)[C@@H]1O ZINC000150655515 571526719 /nfs/dbraw/zinc/52/67/19/571526719.db2.gz XORKTKGSWHVOPV-QEHADNFDSA-N 1 2 653.699 0.249 40 0 KCABLO CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](Cc2ccc(OC(F)(F)F)cc2)C3)[C@H](O)[C@@H]1O ZINC000150655518 571526561 /nfs/dbraw/zinc/52/65/61/571526561.db2.gz NUQOZUBRRCLZKD-OZYXSZRVSA-N 1 2 669.698 0.129 40 0 KCABLO CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@H+](Cc2ccc(OC(F)(F)F)cc2)C3)[C@H](O)[C@@H]1O ZINC000150655518 571526560 /nfs/dbraw/zinc/52/65/60/571526560.db2.gz NUQOZUBRRCLZKD-OZYXSZRVSA-N 1 2 669.698 0.129 40 0 KCABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000222703960 571386685 /nfs/dbraw/zinc/38/66/85/571386685.db2.gz KNGKKORZXBKEDF-QHCPKHFHSA-N 1 2 574.700 0.952 40 0 KCABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000222704024 571386746 /nfs/dbraw/zinc/38/67/46/571386746.db2.gz KNGKKORZXBKEDF-HSZRJFAPSA-N 1 2 574.700 0.952 40 0 KCABLO COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222935595 571414713 /nfs/dbraw/zinc/41/47/13/571414713.db2.gz AVKOWYGXYISSAZ-QHCPKHFHSA-N 1 2 604.726 0.961 40 0 KCABLO COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222935643 571414822 /nfs/dbraw/zinc/41/48/22/571414822.db2.gz AVKOWYGXYISSAZ-HSZRJFAPSA-N 1 2 604.726 0.961 40 0 KCABLO CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1)S(C)(=O)=O ZINC000223044491 571425394 /nfs/dbraw/zinc/42/53/94/571425394.db2.gz LFFOLTYXXUOXHH-DEOSSOPVSA-N 1 2 516.664 0.966 40 0 KCABLO COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223257185 571451718 /nfs/dbraw/zinc/45/17/18/571451718.db2.gz YSQTWBNWPJKXIC-VWLOTQADSA-N 1 2 546.690 0.975 40 0 KCABLO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000224251503 571506649 /nfs/dbraw/zinc/50/66/49/571506649.db2.gz DFZATXXCDIYOGC-UHFFFAOYSA-N 1 2 524.665 0.823 40 0 KCABLO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000224251563 571506666 /nfs/dbraw/zinc/50/66/66/571506666.db2.gz DTVGCZLXCUKKDH-UHFFFAOYSA-N 1 2 510.638 0.682 40 0 KCABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000224252070 571506859 /nfs/dbraw/zinc/50/68/59/571506859.db2.gz VQCNUSMGMAUMSQ-UHFFFAOYSA-N 1 2 524.665 0.990 40 0 KCABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1 ZINC000224482383 571556484 /nfs/dbraw/zinc/55/64/84/571556484.db2.gz WLPIOYVQQNBBDH-UHFFFAOYSA-N 1 2 566.702 0.594 40 0 KCABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)CC1 ZINC000224482455 571556542 /nfs/dbraw/zinc/55/65/42/571556542.db2.gz AYEYSFFXDXBJSI-UHFFFAOYSA-N 1 2 552.675 0.452 40 0 KCABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000224482883 571556601 /nfs/dbraw/zinc/55/66/01/571556601.db2.gz FOMOPXPONNKEPY-UHFFFAOYSA-N 1 2 566.702 0.761 40 0 KCABLO O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(OC(F)(F)F)cc3)C2)C1=O ZINC000225393190 560043764 /nfs/dbraw/zinc/04/37/64/560043764.db2.gz IHRRSLATVMUMDJ-MJGOQNOKSA-N 1 2 510.513 0.956 40 0 biogenic,in-vitro KCABLO O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cccc(OC(F)(F)F)c3)C2)C1=O ZINC000225394963 560043932 /nfs/dbraw/zinc/04/39/32/560043932.db2.gz ZNHAJXPJOUFVHH-MJGOQNOKSA-N 1 2 510.513 0.956 40 0 biogenic,in-vitro KCABLO COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(C[NH+](Cc4ccc(NC(C)=O)cc4)C3)C2=O)cc1 ZINC000225396541 291661374 /nfs/dbraw/zinc/66/13/74/291661374.db2.gz HGKSFRYEEWYVBW-PKTZIBPZSA-N 1 2 506.559 0.990 40 0 biogenic,in-vitro KCABLO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3cccc(Cl)c3)N1)[C@@H](O)[C@H]2O ZINC000225436191 571803982 /nfs/dbraw/zinc/80/39/82/571803982.db2.gz PUDYRARBBFXVLU-FDWDIRLSSA-N 1 2 648.107 0.399 40 0 KCABLO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](C[N@H+]3Cc3cccc(Cl)c3)N1)[C@@H](O)[C@H]2O ZINC000225436191 571803977 /nfs/dbraw/zinc/80/39/77/571803977.db2.gz PUDYRARBBFXVLU-FDWDIRLSSA-N 1 2 648.107 0.399 40 0 KCABLO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3ccc(F)c(F)c3)N1)[C@@H](O)[C@H]2O ZINC000225436307 571804057 /nfs/dbraw/zinc/80/40/57/571804057.db2.gz ISKNIWDWAMAQNF-MJIHFASBSA-N 1 2 649.642 0.024 40 0 KCABLO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](C[N@H+]3Cc3ccc(F)c(F)c3)N1)[C@@H](O)[C@H]2O ZINC000225436307 571804052 /nfs/dbraw/zinc/80/40/52/571804052.db2.gz ISKNIWDWAMAQNF-MJIHFASBSA-N 1 2 649.642 0.024 40 0 KCABLO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3ccc(C(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O ZINC000225436427 571804029 /nfs/dbraw/zinc/80/40/29/571804029.db2.gz SATDAPADMWRKEH-FDWDIRLSSA-N 1 2 681.659 0.765 40 0 KCABLO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](C[N@H+]3Cc3ccc(C(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O ZINC000225436427 571804027 /nfs/dbraw/zinc/80/40/27/571804027.db2.gz SATDAPADMWRKEH-FDWDIRLSSA-N 1 2 681.659 0.765 40 0 KCABLO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3ccc(OC(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O ZINC000225436482 571804594 /nfs/dbraw/zinc/80/45/94/571804594.db2.gz WIYFARAVPSSBQR-QZOQVUHVSA-N 1 2 697.658 0.645 40 0 KCABLO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](C[N@H+]3Cc3ccc(OC(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O ZINC000225436482 571804589 /nfs/dbraw/zinc/80/45/89/571804589.db2.gz WIYFARAVPSSBQR-QZOQVUHVSA-N 1 2 697.658 0.645 40 0 KCABLO O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3ccc(C(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O ZINC000225440594 571810898 /nfs/dbraw/zinc/81/08/98/571810898.db2.gz IYBMUZUWRHMYOP-LOIFCEGPSA-N 1 2 610.630 0.123 40 0 KCABLO O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3Cc3ccc(C(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O ZINC000225440594 571810892 /nfs/dbraw/zinc/81/08/92/571810892.db2.gz IYBMUZUWRHMYOP-LOIFCEGPSA-N 1 2 610.630 0.123 40 0 KCABLO O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3ccc(OC(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O ZINC000225440653 571811033 /nfs/dbraw/zinc/81/10/33/571811033.db2.gz HMWUQMNCDASOKM-OZOVVKLTSA-N 1 2 626.629 0.003 40 0 KCABLO O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3Cc3ccc(OC(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O ZINC000225440653 571811030 /nfs/dbraw/zinc/81/10/30/571811030.db2.gz HMWUQMNCDASOKM-OZOVVKLTSA-N 1 2 626.629 0.003 40 0 KCABLO O=C1C[C@@H]2O[C@H](CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3cccc(Cl)c3)N1)[C@@H](O)[C@H]2O ZINC000225442128 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IOTGGMMPMIBKPW-XJUOHMSHSA-N 1 2 500.625 0.642 40 0 KCABLO Cn1cc(-c2ccc3c(c2)O[C@H]2C[N@H+](Cc4cccn4C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)cn1 ZINC001534612562 1066287755 /nfs/dbraw/zinc/28/77/55/1066287755.db2.gz IOTGGMMPMIBKPW-XJUOHMSHSA-N 1 2 500.625 0.642 40 0 KCABLO C[N@H+]1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(Cc3csnn3)C[C@H]21 ZINC001534612826 1066287849 /nfs/dbraw/zinc/28/78/49/1066287849.db2.gz LXWAKRFLTQTYAZ-ZVDOUQERSA-N 1 2 502.622 0.817 40 0 KCABLO C[N@@H+]1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(Cc3csnn3)C[C@H]21 ZINC001534612826 1066287833 /nfs/dbraw/zinc/28/78/33/1066287833.db2.gz LXWAKRFLTQTYAZ-ZVDOUQERSA-N 1 2 502.622 0.817 40 0 KCABLO Cn1cc(C[N@@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4cnn(C)c4)ccc2S(=O)(=O)NC[C@H](O)CN3C)cn1 ZINC001534612853 1066288209 /nfs/dbraw/zinc/28/82/09/1066288209.db2.gz NVVLWIFMXXENTP-VWPQPMDRSA-N 1 2 501.613 0.037 40 0 KCABLO Cn1cc(C[N@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4cnn(C)c4)ccc2S(=O)(=O)NC[C@H](O)CN3C)cn1 ZINC001534612853 1066288198 /nfs/dbraw/zinc/28/81/98/1066288198.db2.gz NVVLWIFMXXENTP-VWPQPMDRSA-N 1 2 501.613 0.037 40 0 KCABLO Cn1cc(CN2C[C@@H]3[C@H](C2)Oc2cc(-c4cnn(C)c4)ccc2S(=O)(=O)NC[C@H](O)C[N@H+]3C)cn1 ZINC001534612853 1066288190 /nfs/dbraw/zinc/28/81/90/1066288190.db2.gz NVVLWIFMXXENTP-VWPQPMDRSA-N 1 2 501.613 0.037 40 0 KCABLO Cn1cc(CN2C[C@@H]3[C@H](C2)Oc2cc(-c4cnn(C)c4)ccc2S(=O)(=O)NC[C@H](O)C[N@@H+]3C)cn1 ZINC001534612853 1066288179 /nfs/dbraw/zinc/28/81/79/1066288179.db2.gz NVVLWIFMXXENTP-VWPQPMDRSA-N 1 2 501.613 0.037 40 0 KCABLO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2CN(Cc4ncc[nH]4)C[C@H]2[N@@H+](C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613062 1066288127 /nfs/dbraw/zinc/28/81/27/1066288127.db2.gz OJPYNAVVJMUNLK-XJUOHMSHSA-N 1 2 532.667 0.352 40 0 KCABLO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2CN(Cc4ncc[nH]4)C[C@H]2[N@H+](C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613062 1066288118 /nfs/dbraw/zinc/28/81/18/1066288118.db2.gz OJPYNAVVJMUNLK-XJUOHMSHSA-N 1 2 532.667 0.352 40 0 KCABLO C[N@H+]1C[C@@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2CN(Cc3cncnc3)C[C@H]21 ZINC001534613073 1066287937 /nfs/dbraw/zinc/28/79/37/1066287937.db2.gz PCOLAWIZYJEYMM-XJUOHMSHSA-N 1 2 503.625 0.587 40 0 KCABLO C[N@@H+]1C[C@@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2CN(Cc3cncnc3)C[C@H]21 ZINC001534613073 1066287923 /nfs/dbraw/zinc/28/79/23/1066287923.db2.gz PCOLAWIZYJEYMM-XJUOHMSHSA-N 1 2 503.625 0.587 40 0 KCABLO Cn1cc(-c2ccc3c(c2)O[C@H]2CN(Cc4nccn4C)C[C@H]2[N@@H+](C)C[C@@H](O)CNS3(=O)=O)cn1 ZINC001534613137 1066288602 /nfs/dbraw/zinc/28/86/02/1066288602.db2.gz PUCAACOMZHFJIA-ZVDOUQERSA-N 1 2 501.613 0.037 40 0 KCABLO Cn1cc(-c2ccc3c(c2)O[C@H]2CN(Cc4nccn4C)C[C@H]2[N@H+](C)C[C@@H](O)CNS3(=O)=O)cn1 ZINC001534613137 1066288595 /nfs/dbraw/zinc/28/85/95/1066288595.db2.gz PUCAACOMZHFJIA-ZVDOUQERSA-N 1 2 501.613 0.037 40 0 KCABLO Cn1cc(CN2C[C@@H]3[C@H](C2)Oc2cc(C4CCOCC4)ccc2S(=O)(=O)NC[C@H](O)C[N@H+]3C)cn1 ZINC001534613529 1066288728 /nfs/dbraw/zinc/28/87/28/1066288728.db2.gz VXJHOTBCNNHFHN-XJUOHMSHSA-N 1 2 505.641 0.531 40 0 KCABLO Cn1cc(CN2C[C@@H]3[C@H](C2)Oc2cc(C4CCOCC4)ccc2S(=O)(=O)NC[C@H](O)C[N@@H+]3C)cn1 ZINC001534613529 1066288717 /nfs/dbraw/zinc/28/87/17/1066288717.db2.gz VXJHOTBCNNHFHN-XJUOHMSHSA-N 1 2 505.641 0.531 40 0 KCABLO Cn1ccnc1CN1C[C@@H]2[C@H](C1)Oc1cc(C3CCOCC3)ccc1S(=O)(=O)NC[C@H](O)C[N@H+]2C ZINC001534613828 1066288686 /nfs/dbraw/zinc/28/86/86/1066288686.db2.gz ZAGWLBGDWFTNQD-VWPQPMDRSA-N 1 2 505.641 0.531 40 0 KCABLO Cn1ccnc1CN1C[C@@H]2[C@H](C1)Oc1cc(C3CCOCC3)ccc1S(=O)(=O)NC[C@H](O)C[N@@H+]2C ZINC001534613828 1066288678 /nfs/dbraw/zinc/28/86/78/1066288678.db2.gz ZAGWLBGDWFTNQD-VWPQPMDRSA-N 1 2 505.641 0.531 40 0 KCABLO Cn1ccnc1C[NH+]1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889605 1066289598 /nfs/dbraw/zinc/28/95/98/1066289598.db2.gz ICYJEWCYOKWMIJ-YADHBBJMSA-N 1 2 574.704 0.314 40 0 KCABLO Cn1cc(-c2ccc3c(c2)OCCC2(CC[NH+](Cc4nccn4C)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548890448 1066289615 /nfs/dbraw/zinc/28/96/15/1066289615.db2.gz PDCBNOPVHQACLN-YADHBBJMSA-N 1 2 569.688 0.878 40 0 KCABLO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](Cc3nccs3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548890545 1066289642 /nfs/dbraw/zinc/28/96/42/1066289642.db2.gz SESPDQYOYBKQOC-MOPGFXCFSA-N 1 2 573.701 0.996 40 0 KCABLO Cn1ccnc1C[NH+]1CCC2(CC1)CCOc1cc(-c3ncnn3C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891313 1066290241 /nfs/dbraw/zinc/29/02/41/1066290241.db2.gz ZMDYNQATZGNNTC-UXHICEINSA-N 1 2 570.676 0.273 40 0 KCABLO