smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)CCN1CC[NH+](C)CC1)C(N)=O ZINC001143238433 1067275230 /nfs/dbraw/zinc/27/52/30/1067275230.db2.gz UQVJUGNVXRQHBE-ZJOUEHCJSA-N 2 1 495.669 -1.145 20 0 JAADMP [NH3+][C@@H](CN1CCC([NH3+])CC1)C(=O)N1C[C@@H]2c3nc(N4CCOCC4)ncc3CS(=O)(=O)[C@@H]2C1 ZINC001158692934 1067289379 /nfs/dbraw/zinc/28/93/79/1067289379.db2.gz KDQVUJUDTHLURE-OKZBNKHCSA-N 2 1 479.607 -1.714 20 0 JAADMP [NH3+][C@H](CN1CCC([NH3+])CC1)C(=O)N1C[C@@H]2c3nc(N4CCOCC4)ncc3CS(=O)(=O)[C@@H]2C1 ZINC001158692936 1067289008 /nfs/dbraw/zinc/28/90/08/1067289008.db2.gz KDQVUJUDTHLURE-RCCFBDPRSA-N 2 1 479.607 -1.714 20 0 JAADMP CNC(=O)C[N@H+]1CCCC12CCN(C(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)CC2 ZINC001158891163 1067290800 /nfs/dbraw/zinc/29/08/00/1067290800.db2.gz UUDUDDWPUNALIO-OALUTQOASA-N 2 1 461.563 -1.058 20 0 JAADMP Cc1nc(C[N@H+]2CCCC23CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CC3)cs1 ZINC001158977410 1067291897 /nfs/dbraw/zinc/29/18/97/1067291897.db2.gz WKWMWOTXMQENQK-UHFFFAOYSA-N 2 1 479.607 -1.284 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001159158848 1067294422 /nfs/dbraw/zinc/29/44/22/1067294422.db2.gz SUUYMPPDBFDZEM-SQNIBIBYSA-N 2 1 489.581 -2.713 20 0 JAADMP CO[C@@H]1CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])[C@@H]2C[N@@H+](Cc3cccnc3)C[C@@H]21 ZINC001159317061 1067298325 /nfs/dbraw/zinc/29/83/25/1067298325.db2.gz PUEDPEMSCMMSES-RCCFBDPRSA-N 2 1 475.550 -2.563 20 0 JAADMP CC(=O)NCSC[C@H]([NH3+])C(=O)n1cc2c(nc1=NCC1CC1)[C@H]1C[NH2+]C[C@H]1S(=O)(=O)C2 ZINC001159394583 1067299092 /nfs/dbraw/zinc/29/90/92/1067299092.db2.gz ODXSMXGZSVDKNY-HRCADAONSA-N 2 1 468.605 -1.028 20 0 JAADMP [NH3+][C@@H](CN1CCC([NH3+])CC1)C(=O)n1cc2c(nc1=NCC1CC1)[C@H]1C[NH2+]C[C@H]1S(=O)(=O)C2 ZINC001159395786 1067299564 /nfs/dbraw/zinc/29/95/64/1067299564.db2.gz ZNKHOWRZLLHMNI-OKZBNKHCSA-N 3 1 463.608 -1.432 20 0 JAADMP [NH3+][C@H](CN1CCC([NH3+])CC1)C(=O)n1cc2c(nc1=NCC1CC1)[C@H]1C[NH2+]C[C@H]1S(=O)(=O)C2 ZINC001159395787 1067299119 /nfs/dbraw/zinc/29/91/19/1067299119.db2.gz ZNKHOWRZLLHMNI-RCCFBDPRSA-N 3 1 463.608 -1.432 20 0 JAADMP C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CC2 ZINC001159412886 1067299310 /nfs/dbraw/zinc/29/93/10/1067299310.db2.gz ZZRILDUUCHAHRE-UHFFFAOYSA-N 2 1 473.578 -1.408 20 0 JAADMP [NH3+][C@H](CN1CCC([NH3+])CC1)C(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001159459253 1067302749 /nfs/dbraw/zinc/30/27/49/1067302749.db2.gz WRFPTFGRIWHBCK-BRSBDYLESA-N 2 1 457.597 -2.143 20 0 JAADMP [NH3+][C@H](CN1CCC([NH3+])CC1)C(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001159459255 1067303074 /nfs/dbraw/zinc/30/30/74/1067303074.db2.gz WRFPTFGRIWHBCK-BSDSXHPESA-N 2 1 457.597 -2.143 20 0 JAADMP [NH3+][C@@H](CN1CCC([NH3+])CC1)C(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001159459257 1067302646 /nfs/dbraw/zinc/30/26/46/1067302646.db2.gz WRFPTFGRIWHBCK-XWTMOSNGSA-N 2 1 457.597 -2.143 20 0 JAADMP [NH3+][C@@H](CN1CCC([NH3+])CC1)C(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001159459259 1067302727 /nfs/dbraw/zinc/30/27/27/1067302727.db2.gz WRFPTFGRIWHBCK-ZJPYXAASSA-N 2 1 457.597 -2.143 20 0 JAADMP CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CCC2 ZINC001159481769 1067302782 /nfs/dbraw/zinc/30/27/82/1067302782.db2.gz VRDSSVNHPCKCNY-UHFFFAOYSA-N 2 1 478.554 -2.877 20 0 JAADMP COC[C@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C2 ZINC001159482131 1067302914 /nfs/dbraw/zinc/30/29/14/1067302914.db2.gz YZOWZIJTNATNNL-IIBYNOLFSA-N 2 1 452.556 -2.499 20 0 JAADMP CC(C)[N@@H+](C)Cc1cnc2n1CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])[C@H]2C ZINC001159633460 1067306247 /nfs/dbraw/zinc/30/62/47/1067306247.db2.gz LKHUNXQXPBHJCN-AWEZNQCLSA-N 2 1 450.544 -2.066 20 0 JAADMP CC(C)[N@@H+](C)Cc1cnc2n1CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])[C@@H]2C ZINC001159633461 1067305753 /nfs/dbraw/zinc/30/57/53/1067305753.db2.gz LKHUNXQXPBHJCN-CQSZACIVSA-N 2 1 450.544 -2.066 20 0 JAADMP COCC[N@H+]1CCO[C@@H]2CN(C(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)CC[C@@H]2C1 ZINC001159635730 1067305877 /nfs/dbraw/zinc/30/58/77/1067305877.db2.gz QLVHXGDALCDGQK-BVOGOJNSSA-N 2 1 464.563 -1.065 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[N@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001159663808 1067306831 /nfs/dbraw/zinc/30/68/31/1067306831.db2.gz ANKRTFMESXCYMG-DLBZAZTESA-N 2 1 461.523 -2.809 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[N@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001159663818 1067306576 /nfs/dbraw/zinc/30/65/76/1067306576.db2.gz ANKRTFMESXCYMG-IAGOWNOFSA-N 2 1 461.523 -2.809 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001159663824 1067306685 /nfs/dbraw/zinc/30/66/85/1067306685.db2.gz ANKRTFMESXCYMG-IRXDYDNUSA-N 2 1 461.523 -2.809 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001159663827 1067306522 /nfs/dbraw/zinc/30/65/22/1067306522.db2.gz ANKRTFMESXCYMG-SJORKVTESA-N 2 1 461.523 -2.809 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[C@H]2[C@@H](CC[N@H+]2Cc2nccs2)C1 ZINC001159834519 1067309610 /nfs/dbraw/zinc/30/96/10/1067309610.db2.gz VJUJZMWCTNHCMC-KBPBESRZSA-N 2 1 451.553 -2.127 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[C@H]2[C@H](CC[N@H+]2Cc2nccs2)C1 ZINC001159834521 1067309481 /nfs/dbraw/zinc/30/94/81/1067309481.db2.gz VJUJZMWCTNHCMC-KGLIPLIRSA-N 2 1 451.553 -2.127 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[C@@H]2[C@@H](CC[N@H+]2Cc2nccs2)C1 ZINC001159834523 1067308911 /nfs/dbraw/zinc/30/89/11/1067308911.db2.gz VJUJZMWCTNHCMC-UONOGXRCSA-N 2 1 451.553 -2.127 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[C@@H]2[C@H](CC[N@H+]2Cc2nccs2)C1 ZINC001159834525 1067309280 /nfs/dbraw/zinc/30/92/80/1067309280.db2.gz VJUJZMWCTNHCMC-ZIAGYGMSSA-N 2 1 451.553 -2.127 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[N@H+]2C[C@H](Oc3cccc(F)c3)C[C@H]2C1 ZINC001159855360 1067309071 /nfs/dbraw/zinc/30/90/71/1067309071.db2.gz LKJMEEMJUCKDNY-DOTOQJQBSA-N 2 1 464.498 -2.203 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[N@H+]2C[C@H](Oc3cccc(F)c3)C[C@@H]2C1 ZINC001159855361 1067309532 /nfs/dbraw/zinc/30/95/32/1067309532.db2.gz LKJMEEMJUCKDNY-NVXWUHKLSA-N 2 1 464.498 -2.203 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[N@H+]2C[C@@H](Oc3cccc(F)c3)C[C@H]2C1 ZINC001159855362 1067309344 /nfs/dbraw/zinc/30/93/44/1067309344.db2.gz LKJMEEMJUCKDNY-RDJZCZTQSA-N 2 1 464.498 -2.203 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[N@H+]2C[C@@H](Oc3cccc(F)c3)C[C@@H]2C1 ZINC001159855363 1067308847 /nfs/dbraw/zinc/30/88/47/1067308847.db2.gz LKJMEEMJUCKDNY-WBVHZDCISA-N 2 1 464.498 -2.203 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC(F)(F)[C@]2(CC[N@@H+](Cc3ccccn3)C2)C1 ZINC001159888936 1067308975 /nfs/dbraw/zinc/30/89/75/1067308975.db2.gz XRMNJXRNWDEBPR-NRFANRHFSA-N 2 1 495.531 -1.551 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC(F)(F)[C@@]2(CC[N@@H+](Cc3ccccn3)C2)C1 ZINC001159888937 1067309225 /nfs/dbraw/zinc/30/92/25/1067309225.db2.gz XRMNJXRNWDEBPR-OAQYLSRUSA-N 2 1 495.531 -1.551 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC2(CC[N@@H+](Cc3cccnc3)C2)CC1 ZINC001160052811 1067311463 /nfs/dbraw/zinc/31/14/63/1067311463.db2.gz OMPCJHCQWZVPBB-UHFFFAOYSA-N 2 1 459.551 -1.797 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N(Cc1cn2c(n1)C[NH2+]CC2)c1ccccn1 ZINC001160065299 1067311317 /nfs/dbraw/zinc/31/13/17/1067311317.db2.gz IHEIRGJSBIEDHD-UHFFFAOYSA-N 2 1 457.495 -2.778 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC[C@@]2(CC[N@H+]2Cc2cccc(F)c2)C1 ZINC001160294396 1067314539 /nfs/dbraw/zinc/31/45/39/1067314539.db2.gz BOKHVSFDBINYMR-JOCHJYFZSA-N 2 1 462.526 -1.300 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC[C@]2(CC[N@H+]2Cc2cccc(F)c2)C1 ZINC001160294397 1067314948 /nfs/dbraw/zinc/31/49/48/1067314948.db2.gz BOKHVSFDBINYMR-QFIPXVFZSA-N 2 1 462.526 -1.300 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC(c2[nH+]cn3cc(-c4ccoc4)ccc23)C1 ZINC001160413823 1067317675 /nfs/dbraw/zinc/31/76/75/1067317675.db2.gz PJXIGOVMDFDAOO-UHFFFAOYSA-N 2 1 467.486 -1.173 20 0 JAADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C[C@H]21 ZINC001160424420 1067317771 /nfs/dbraw/zinc/31/77/71/1067317771.db2.gz SWXYHKHDUZSJOF-BHIYHBOVSA-N 2 1 473.578 -1.552 20 0 JAADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C[C@@H]21 ZINC001160424421 1067317472 /nfs/dbraw/zinc/31/74/72/1067317472.db2.gz SWXYHKHDUZSJOF-NZSAHSFTSA-N 2 1 473.578 -1.552 20 0 JAADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C[C@H]21 ZINC001160424422 1067317284 /nfs/dbraw/zinc/31/72/84/1067317284.db2.gz SWXYHKHDUZSJOF-QXAKKESOSA-N 2 1 473.578 -1.552 20 0 JAADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C[C@@H]21 ZINC001160424423 1067317608 /nfs/dbraw/zinc/31/76/08/1067317608.db2.gz SWXYHKHDUZSJOF-YTQUADARSA-N 2 1 473.578 -1.552 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC001160455022 1067318625 /nfs/dbraw/zinc/31/86/25/1067318625.db2.gz XGGNKSCUSDASRB-UHFFFAOYSA-N 2 1 475.937 -1.156 20 0 JAADMP CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[N@@H+](C)CC2(CC[NH2+]CC2)O1)C(=O)NCC(N)=O ZINC001160630067 1067320119 /nfs/dbraw/zinc/32/01/19/1067320119.db2.gz VCMCRMLNMRCJKU-BZSNNMDCSA-N 2 1 480.610 -1.437 20 0 JAADMP CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[N@@H+](C)CC2(CC[NH2+]CC2)O1)C(=O)NCC(N)=O ZINC001160630069 1067320171 /nfs/dbraw/zinc/32/01/71/1067320171.db2.gz VCMCRMLNMRCJKU-OKZBNKHCSA-N 2 1 480.610 -1.437 20 0 JAADMP CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CN1CCC([NH3+])CC1)C(=O)NCC(N)=O ZINC001160630368 1067320401 /nfs/dbraw/zinc/32/04/01/1067320401.db2.gz AWTXXRBBDZFIPW-IKGGRYGDSA-N 2 1 453.588 -2.140 20 0 JAADMP CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CN1CCC([NH3+])CC1)C(=O)NCC(N)=O ZINC001160630374 1067320221 /nfs/dbraw/zinc/32/02/21/1067320221.db2.gz AWTXXRBBDZFIPW-ULQDDVLXSA-N 2 1 453.588 -2.140 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@H]34)[C@@H]21 ZINC001160902590 1067322115 /nfs/dbraw/zinc/32/21/15/1067322115.db2.gz UEKJPRVAGMKEIY-PMECCGAFSA-N 2 1 460.579 -1.285 20 0 JAADMP COc1ccc(C[N@H+]2CCCC[C@@H]2CN(C)C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])cc1 ZINC001160957362 1067322535 /nfs/dbraw/zinc/32/25/35/1067322535.db2.gz QRBNFTSTQLNYEU-GOSISDBHSA-N 2 1 476.578 -1.185 20 0 JAADMP COc1ccc(C[N@H+]2CCCC[C@H]2CN(C)C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])cc1 ZINC001160957365 1067322460 /nfs/dbraw/zinc/32/24/60/1067322460.db2.gz QRBNFTSTQLNYEU-SFHVURJKSA-N 2 1 476.578 -1.185 20 0 JAADMP C[C@@H]1CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C[C@@H]1N(C)c1[nH+]cnc2[nH]ccc21 ZINC001160957501 1067322075 /nfs/dbraw/zinc/32/20/75/1067322075.db2.gz SKGXDLHPMWXBLC-HIFRSBDPSA-N 2 1 473.538 -2.062 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]([N@@H+](Cc2ccccc2)C2CC2)C1 ZINC001161056284 1067322882 /nfs/dbraw/zinc/32/28/82/1067322882.db2.gz LDAAFHBDWHMFLT-IBGZPJMESA-N 2 1 458.563 -1.051 20 0 JAADMP C[N@@H+](Cc1ccc(F)cc1)C1CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CC1 ZINC001161057572 1067322937 /nfs/dbraw/zinc/32/29/37/1067322937.db2.gz AZUQCYLPASRWDW-UHFFFAOYSA-N 2 1 450.515 -1.444 20 0 JAADMP N[C@@H](CN1CCC([NH3+])CC1)C(=O)N1CCN([C@@H]2C[NH2+][C@H](C(=O)N3CCC(F)(F)C3)C2)CC1 ZINC001161123069 1067324044 /nfs/dbraw/zinc/32/40/44/1067324044.db2.gz ORZWGXXRWWAQBT-BZSNNMDCSA-N 2 1 457.570 -1.521 20 0 JAADMP N[C@H](CN1CCC([NH3+])CC1)C(=O)N1CCN([C@@H]2C[NH2+][C@H](C(=O)N3CCC(F)(F)C3)C2)CC1 ZINC001161123073 1067324190 /nfs/dbraw/zinc/32/41/90/1067324190.db2.gz ORZWGXXRWWAQBT-KSZLIROESA-N 2 1 457.570 -1.521 20 0 JAADMP Cn1c2ncn(CC(=O)N(CCC[NH+]3CCOCC3)CC3CC[NH2+]CC3)c2c(=O)n(C)c1=O ZINC001161192375 1067325745 /nfs/dbraw/zinc/32/57/45/1067325745.db2.gz RJJCIXSLFQSKMW-UHFFFAOYSA-N 2 1 461.567 -1.016 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[C@@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2C1 ZINC001161577170 1067327486 /nfs/dbraw/zinc/32/74/86/1067327486.db2.gz UWTJAEYQFLWTDD-MOPGFXCFSA-N 2 1 458.563 -1.336 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2C1 ZINC001161577171 1067327267 /nfs/dbraw/zinc/32/72/67/1067327267.db2.gz UWTJAEYQFLWTDD-OALUTQOASA-N 2 1 458.563 -1.336 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2C1 ZINC001161577172 1067327325 /nfs/dbraw/zinc/32/73/25/1067327325.db2.gz UWTJAEYQFLWTDD-RBUKOAKNSA-N 2 1 458.563 -1.336 20 0 JAADMP [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CC[C@@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2C1 ZINC001161577173 1067327658 /nfs/dbraw/zinc/32/76/58/1067327658.db2.gz UWTJAEYQFLWTDD-RTBURBONSA-N 2 1 458.563 -1.336 20 0 JAADMP CS(=O)(=O)c1nc2c(c(-n3cncc3C[C@H]([NH3+])C(=O)N3CCC[C@H]3C(N)=O)n1)CC[NH2+]CC2 ZINC001162842262 1067329551 /nfs/dbraw/zinc/32/95/51/1067329551.db2.gz GSIWTCZIEQWAMF-HOCLYGCPSA-N 2 1 476.563 -1.900 20 0 JAADMP C[N@@H+](Cc1ccc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)nc1)C1CC1 ZINC001163439631 1067337098 /nfs/dbraw/zinc/33/70/98/1067337098.db2.gz WZZXTTQJOGTPCG-PMACEKPBSA-N 3 1 499.620 -1.053 20 0 JAADMP Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)cc(N(C)C)[nH+]1 ZINC001163439720 1067337700 /nfs/dbraw/zinc/33/77/00/1067337700.db2.gz RVCVFZFQFCAUDM-HOTGVXAUSA-N 3 1 474.570 -1.878 20 0 JAADMP Cn1ccc2c1ccnc2-n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439797 1067338115 /nfs/dbraw/zinc/33/81/15/1067338115.db2.gz VIYFGNMPLDASNP-IRXDYDNUSA-N 2 1 469.550 -1.156 20 0 JAADMP C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1)C2 ZINC001169122580 1067106489 /nfs/dbraw/zinc/10/64/89/1067106489.db2.gz ASIQYUHQMFGYCM-JKEDJMADSA-N 3 1 462.599 -1.234 20 0 JAADMP C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1)C2 ZINC001169122581 1067106373 /nfs/dbraw/zinc/10/63/73/1067106373.db2.gz ASIQYUHQMFGYCM-PJVZLEMVSA-N 3 1 462.599 -1.234 20 0 JAADMP COC(=O)[C@H]1C[NH2+]C[C@@H]1c1cc(C)cnc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001171261811 1067137146 /nfs/dbraw/zinc/13/71/46/1067137146.db2.gz AAIQJEBXFGBKJV-RQJIZHACSA-N 2 1 460.491 -1.422 20 0 JAADMP C[NH+]1CCC(NC(=O)c2ccc(Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4[NH3+])c(=O)n3)nn2)CC1 ZINC001171263971 1067137964 /nfs/dbraw/zinc/13/79/64/1067137964.db2.gz YBZAHEXQVBZEJM-VVHMCBODSA-N 2 1 460.495 -1.987 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)CN1CC[NH+](C)CC1)C(N)=O ZINC001178956041 1067158271 /nfs/dbraw/zinc/15/82/71/1067158271.db2.gz JUHPTRUSVWJWDD-BJLQDIEVSA-N 2 1 481.642 -1.535 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]1C[N@@H+](C)CCO1)C(N)=O ZINC001180762307 1067169500 /nfs/dbraw/zinc/16/95/00/1067169500.db2.gz LJBVDYGMHNBSJI-FJIDUMEYSA-N 2 1 468.599 -1.452 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]1C[N@H+](C)CCO1)C(N)=O ZINC001180762307 1067169497 /nfs/dbraw/zinc/16/94/97/1067169497.db2.gz LJBVDYGMHNBSJI-FJIDUMEYSA-N 2 1 468.599 -1.452 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1C[N@@H+](C)CCO1)C(N)=O ZINC001180762308 1067169581 /nfs/dbraw/zinc/16/95/81/1067169581.db2.gz LJBVDYGMHNBSJI-XSLAGTTESA-N 2 1 468.599 -1.452 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1C[N@H+](C)CCO1)C(N)=O ZINC001180762308 1067169577 /nfs/dbraw/zinc/16/95/77/1067169577.db2.gz LJBVDYGMHNBSJI-XSLAGTTESA-N 2 1 468.599 -1.452 20 0 JAADMP C[N@@H+](CCC(=O)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)nc1N)Cc1ccccc1 ZINC001181142272 1067172231 /nfs/dbraw/zinc/17/22/31/1067172231.db2.gz SNHPTKOMZCPBNC-UNFPFYSMSA-N 2 1 457.491 -1.085 20 0 JAADMP Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c2n1C(=O)[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC001183575017 1067188700 /nfs/dbraw/zinc/18/87/00/1067188700.db2.gz ZHKHSVGYPNTALK-ZHEQBIBESA-N 2 1 469.502 -1.085 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]1C[N@@H+](C)CCN1C)C(N)=O ZINC001185270288 1067196160 /nfs/dbraw/zinc/19/61/60/1067196160.db2.gz YMTRBUUJYCWLFV-OKYOBFRVSA-N 2 1 481.642 -1.537 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1C[N@@H+](C)CCN1C)C(N)=O ZINC001185270289 1067196075 /nfs/dbraw/zinc/19/60/75/1067196075.db2.gz YMTRBUUJYCWLFV-VJANTYMQSA-N 2 1 481.642 -1.537 20 0 JAADMP CN(C(=O)CN1CC[NH+](C)CC1)c1ccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])cc1 ZINC001218989083 1067346235 /nfs/dbraw/zinc/34/62/35/1067346235.db2.gz ONKQXQUCDYSXDY-UHFFFAOYSA-N 2 1 490.565 -2.857 20 0 JAADMP C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)Nc1ccc(N(C)C(=O)CN2CC[NH+](C)CC2)cc1)C(N)=O ZINC001218989236 1067346365 /nfs/dbraw/zinc/34/63/65/1067346365.db2.gz SFNICOKZFJZZTQ-MAUKXSAKSA-N 2 1 461.567 -1.067 20 0 JAADMP COc1cc2ccn(C(=O)C[NH+](C)C)c2cc1NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC001219262360 1067346691 /nfs/dbraw/zinc/34/66/91/1067346691.db2.gz VCUCRNJOTMSKMV-UHFFFAOYSA-N 2 1 475.506 -1.903 20 0 JAADMP CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)NCCS(=O)(=O)N1CC[NH2+]CC1 ZINC001219678341 1067347340 /nfs/dbraw/zinc/34/73/40/1067347340.db2.gz LBXFURGNFHTTOF-HOTGVXAUSA-N 2 1 460.601 -2.263 20 0 JAADMP CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)[NH3+])C(=O)NCCS(=O)(=O)N1CC[NH2+]CC1 ZINC001219678399 1067347580 /nfs/dbraw/zinc/34/75/80/1067347580.db2.gz NGANOWKITCAABU-ULQDDVLXSA-N 2 1 474.628 -1.793 20 0 JAADMP CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCS(=O)(=O)N1CC[NH2+]CC1 ZINC001219678577 1067347764 /nfs/dbraw/zinc/34/77/64/1067347764.db2.gz UHPGBQPOXRLJLI-ICSRJNTNSA-N 2 1 496.634 -1.835 20 0 JAADMP CSCC[C@H]([NH3+])C(=O)N[C@@H](CCSC)C(=O)NCCS(=O)(=O)N1CC[NH2+]CC1 ZINC001219678596 1067347394 /nfs/dbraw/zinc/34/73/94/1067347394.db2.gz VMSWXJWTJJMDGD-KBPBESRZSA-N 2 1 455.672 -1.344 20 0 JAADMP O=C(NCCS(=O)(=O)N1CC[NH2+]CC1)c1cccc(S(=O)(=O)NC2CC[NH2+]CC2)c1 ZINC001219680639 1067348488 /nfs/dbraw/zinc/34/84/88/1067348488.db2.gz QIDCUTQOUQDAIS-UHFFFAOYSA-N 2 1 459.594 -1.318 20 0 JAADMP CC(C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)NCc1cc(=O)n2c(n1)C[NH2+]CCC2)C(=O)CF ZINC001219805954 1067348268 /nfs/dbraw/zinc/34/82/68/1067348268.db2.gz GSMNMBTWKAYGHU-KPHUOKFYSA-N 2 1 495.556 -1.746 20 0 JAADMP CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)NCc1cc(=O)n2c(n1)C[NH2+]CCC2 ZINC001219807946 1067347945 /nfs/dbraw/zinc/34/79/45/1067347945.db2.gz QMDAIYBWCKOETJ-IRXDYDNUSA-N 2 1 461.567 -1.248 20 0 JAADMP COC(=O)[C@]1(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CC[N@@H+](Cc2ccccc2)C1 ZINC001220228790 1067352415 /nfs/dbraw/zinc/35/24/15/1067352415.db2.gz YBGHIFBNOHOOFT-NRFANRHFSA-N 2 1 462.507 -2.772 20 0 JAADMP COC(=O)[C@@]1(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CC[N@@H+](Cc2ccccc2)C1 ZINC001220228791 1067352631 /nfs/dbraw/zinc/35/26/31/1067352631.db2.gz YBGHIFBNOHOOFT-OAQYLSRUSA-N 2 1 462.507 -2.772 20 0 JAADMP CC(C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)NCCN1CCC[N@@H+](C)CC1)C(=O)CF ZINC001220307191 1067353172 /nfs/dbraw/zinc/35/31/72/1067353172.db2.gz UDHOEQFZIRVSAA-BXWFABGCSA-N 2 1 458.579 -1.358 20 0 JAADMP Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2NC(=O)[C@@H]([NH3+])CC[NH3+])cc1 ZINC001220766328 1067356042 /nfs/dbraw/zinc/35/60/42/1067356042.db2.gz QHTPCXAGWYCDFG-PKMBHRFZSA-N 2 1 461.475 -1.466 20 0 JAADMP COc1ccc(F)c(C[NH+]2CCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CC2)c1 ZINC001220911332 1067357773 /nfs/dbraw/zinc/35/77/73/1067357773.db2.gz NUOZMXAAJSTVEA-UHFFFAOYSA-N 2 1 466.514 -1.778 20 0 JAADMP NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001221348695 1067361844 /nfs/dbraw/zinc/36/18/44/1067361844.db2.gz NDEDUKXQJWYBOC-XSLAGTTESA-N 2 1 476.582 -1.639 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1cc2n(n1)CC[NH2+]C2)C(N)=O ZINC001221350988 1067362612 /nfs/dbraw/zinc/36/26/12/1067362612.db2.gz CARLGBPYVHMINM-WDSOQIARSA-N 2 1 490.609 -1.169 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]1C[NH2+]Cc2ccnn21)C(N)=O ZINC001221351316 1067362376 /nfs/dbraw/zinc/36/23/76/1067362376.db2.gz FRVUZNLUBDBEEY-OKYOBFRVSA-N 2 1 490.609 -1.242 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1C[NH2+]Cc2ccnn21)C(N)=O ZINC001221351318 1067362334 /nfs/dbraw/zinc/36/23/34/1067362334.db2.gz FRVUZNLUBDBEEY-VJANTYMQSA-N 2 1 490.609 -1.242 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1nnn2c1C[NH2+]CC2)C(N)=O ZINC001221351472 1067363057 /nfs/dbraw/zinc/36/30/57/1067363057.db2.gz HYQUDDBSGWIIFT-ZOBUZTSGSA-N 2 1 491.597 -1.774 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1cnn2c1C[NH2+]CC2)C(N)=O ZINC001221351781 1067363197 /nfs/dbraw/zinc/36/31/97/1067363197.db2.gz LOTSPEYKJFSOLE-LNLFQRSKSA-N 2 1 490.609 -1.169 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@]1(C)COCC[NH2+]1)C(N)=O ZINC001221351796 1067363248 /nfs/dbraw/zinc/36/32/48/1067363248.db2.gz MFJRPFKBLZTACP-ACTFIFLWSA-N 2 1 468.599 -1.404 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@]1(C)COCC[NH2+]1)C(N)=O ZINC001221351797 1067363456 /nfs/dbraw/zinc/36/34/56/1067363456.db2.gz MFJRPFKBLZTACP-DOWNOZBLSA-N 2 1 468.599 -1.404 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1COC(C)(C)[NH2+]1)C(N)=O ZINC001221351801 1067363394 /nfs/dbraw/zinc/36/33/94/1067363394.db2.gz MGWMQDTYFLNOIU-QAETUUGQSA-N 2 1 468.599 -1.058 20 0 JAADMP COC(=O)[C@@H]([NH3+])CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001221351868 1067363346 /nfs/dbraw/zinc/36/33/46/1067363346.db2.gz NTZIKPHIZHDTLI-OVWQWFNUSA-N 2 1 484.598 -1.502 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1COC(C)(C)C[NH2+]1)C(N)=O ZINC001221352537 1067363921 /nfs/dbraw/zinc/36/39/21/1067363921.db2.gz VXBNCQRRVJCACM-XSLAGTTESA-N 2 1 482.626 -1.016 20 0 JAADMP CC(=O)OC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001221352558 1067363634 /nfs/dbraw/zinc/36/36/34/1067363634.db2.gz WTEASJISQZRKEI-QAETUUGQSA-N 2 1 470.571 -1.892 20 0 JAADMP CCN(CC)CCN(C(N)=[NH2+])C(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)CF ZINC001221390234 1067368464 /nfs/dbraw/zinc/36/84/64/1067368464.db2.gz PGVAQQXDIXUBQP-ZQIUZPCESA-N 2 1 459.567 -1.048 20 0 JAADMP CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CC[N@@H+](C[C@@H](O)CC3(O)CC[NH2+]CC3)CC[C@@H]12 ZINC001246036974 1067371165 /nfs/dbraw/zinc/37/11/65/1067371165.db2.gz MHSAPMWQZFHGSO-JQVVWYNYSA-N 2 1 488.651 -1.173 20 0 JAADMP CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CC[N@@H+](C[C@H](O)CC3(O)CC[NH2+]CC3)CC[C@@H]12 ZINC001246036994 1067371118 /nfs/dbraw/zinc/37/11/18/1067371118.db2.gz MHSAPMWQZFHGSO-KNKQGSTJSA-N 2 1 488.651 -1.173 20 0 JAADMP C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+]CCS(=O)(=O)N1CC[NH2+]CC1 ZINC001246102085 1067371557 /nfs/dbraw/zinc/37/15/57/1067371557.db2.gz QWTVNHHICBNQFJ-HNNXBMFYSA-N 2 1 455.585 -1.183 20 0 JAADMP C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+]CCS(=O)(=O)N1CC[NH2+]CC1 ZINC001246102088 1067371504 /nfs/dbraw/zinc/37/15/04/1067371504.db2.gz QWTVNHHICBNQFJ-OAHLLOKOSA-N 2 1 455.585 -1.183 20 0 JAADMP [NH3+]CCOCCOCCOCCOCCOCC[NH2+][C@H]1CN[C@H](C(=O)N2CCSC2)C1 ZINC001246271051 1067371398 /nfs/dbraw/zinc/37/13/98/1067371398.db2.gz DDMYEWKCEIZQQD-MOPGFXCFSA-N 2 1 464.629 -1.119 20 0 JAADMP [NH3+]CCOCCOCCOCCOCCOCC[NH2+][C@@H]1CN[C@H](C(=O)N2CCSC2)C1 ZINC001246271052 1067371473 /nfs/dbraw/zinc/37/14/73/1067371473.db2.gz DDMYEWKCEIZQQD-OALUTQOASA-N 2 1 464.629 -1.119 20 0 JAADMP CS(=O)(=O)N(Cc1cc(=O)n2c(n1)C[NH2+]CCC2)[C@H]1C[NH2+][C@H](C(=O)N2CCSC2)C1 ZINC001246752823 1067374588 /nfs/dbraw/zinc/37/45/88/1067374588.db2.gz JOAWRLWDOINKAU-CABCVRRESA-N 2 1 456.594 -1.238 20 0 JAADMP CS(=O)(=O)N(Cc1cc(=O)n2c(n1)C[NH2+]CCC2)[C@@H]1C[NH2+][C@H](C(=O)N2CCSC2)C1 ZINC001246752824 1067374629 /nfs/dbraw/zinc/37/46/29/1067374629.db2.gz JOAWRLWDOINKAU-GJZGRUSLSA-N 2 1 456.594 -1.238 20 0 JAADMP Cc1[nH+]ccn1CC(=O)c1cccc(-c2noc(CNC(=O)CNC(=O)CNC(=O)C[NH3+])n2)c1 ZINC001248546820 1067375163 /nfs/dbraw/zinc/37/51/63/1067375163.db2.gz JAWZEWCUBZNXRY-UHFFFAOYSA-N 2 1 468.474 -1.068 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])[NH2+][C@H]1CCS(=O)(=O)C1)C(N)=O ZINC001254327107 1067379896 /nfs/dbraw/zinc/37/98/96/1067379896.db2.gz QWIYVRWXXASUGR-QAETUUGQSA-N 2 1 459.613 -1.122 20 0 JAADMP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])[NH2+][C@@H]1CCS(=O)(=O)C1)C(N)=O ZINC001254327108 1067379966 /nfs/dbraw/zinc/37/99/66/1067379966.db2.gz QWIYVRWXXASUGR-QZWWFDLISA-N 2 1 459.613 -1.122 20 0 JAADMP C[N@H+]1CCC[C@H](n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)CC1 ZINC001254515073 1067380472 /nfs/dbraw/zinc/38/04/72/1067380472.db2.gz RWUJOMWDXGGHAF-BZSNNMDCSA-N 3 1 450.588 -1.375 20 0 JAADMP C[N@H+]1CCC[C@@H](n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)CC1 ZINC001254515074 1067380529 /nfs/dbraw/zinc/38/05/29/1067380529.db2.gz RWUJOMWDXGGHAF-SQNIBIBYSA-N 3 1 450.588 -1.375 20 0 JAADMP