smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)[C@@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccco1 ZINC000021309165 195294031 /nfs/dbraw/zinc/29/40/31/195294031.db2.gz LWABRNSUPUOGEV-SFHVURJKSA-N 1 1 454.449 3.842 50 5 JHBAMO O=C(c1cccnc1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591826 555526531 /nfs/dbraw/zinc/52/65/31/555526531.db2.gz SDLRNEKMDVIMAG-OHTANWTRSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1cccnc1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591826 555526533 /nfs/dbraw/zinc/52/65/33/555526533.db2.gz SDLRNEKMDVIMAG-OHTANWTRSA-N 1 1 454.486 3.898 50 5 JHBAMO O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(N3CC[NH+](CCO)CC3)nn12 ZINC000019800566 556377798 /nfs/dbraw/zinc/37/77/98/556377798.db2.gz WMPUYXNQNCPCMA-UHFFFAOYSA-N 1 1 492.004 3.892 50 5 JHBAMO COc1ccccc1C(=O)Nc1ccc(N2CCC[N@@H+](Cc3ccccc3[N+](=O)[O-])CC2)nc1 ZINC000034681826 569643514 /nfs/dbraw/zinc/64/35/14/569643514.db2.gz OUWHKNMCPOTIHF-UHFFFAOYSA-N 1 1 461.522 3.963 50 5 JHBAMO COc1cccc(C(=O)Nc2ccc(N3CCC[N@@H+](Cc4ccc([N+](=O)[O-])cc4)CC3)nc2)c1 ZINC000034681796 569643531 /nfs/dbraw/zinc/64/35/31/569643531.db2.gz SGTLMCRIQWNFLG-UHFFFAOYSA-N 1 1 461.522 3.963 50 5 JHBAMO COCCN(C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000034740363 569655361 /nfs/dbraw/zinc/65/53/61/569655361.db2.gz AMOOICGZBQAIBW-ISKFKSNPSA-N 1 1 469.582 3.950 50 5 JHBAMO Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)N3CCCC[C@@H]3C)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036250280 569758152 /nfs/dbraw/zinc/75/81/52/569758152.db2.gz FKDUTDXCPGBHAI-CVDCTZTESA-N 1 1 456.587 3.621 50 5 JHBAMO Cc1ccc2oc3cc(NCCN4CC[NH+](C)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000100917859 569775624 /nfs/dbraw/zinc/77/56/24/569775624.db2.gz GLAGUUIRGMFGAX-UHFFFAOYSA-N 1 1 468.557 3.909 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@@H+]21 ZINC000013626090 555539582 /nfs/dbraw/zinc/53/95/82/555539582.db2.gz MMQCHVJDLRHDRN-IPVQETTRSA-N 1 1 484.512 3.907 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@H+]21 ZINC000013626090 555539587 /nfs/dbraw/zinc/53/95/87/555539587.db2.gz MMQCHVJDLRHDRN-IPVQETTRSA-N 1 1 484.512 3.907 50 5 JHBAMO Nc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000020267313 555748664 /nfs/dbraw/zinc/74/86/64/555748664.db2.gz AITJLNLUZFLURP-UHFFFAOYSA-N 1 1 487.608 3.748 50 5 JHBAMO CC[NH+]1CCN(c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000012539748 556013067 /nfs/dbraw/zinc/01/30/67/556013067.db2.gz HLUSLNLULBHURX-UHFFFAOYSA-N 1 1 459.355 3.844 50 5 JHBAMO C[C@@H]1CCCN(S(=O)(=O)c2ccc(NCCc3[nH+]ccn3Cc3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000012559027 556049339 /nfs/dbraw/zinc/04/93/39/556049339.db2.gz DCWLRXNRTFRDAD-LJQANCHMSA-N 1 1 483.594 3.915 50 5 JHBAMO COc1cccc(C(=O)Nc2ccc(N3CCC[N@@H+](Cc4ccccc4[N+](=O)[O-])CC3)nc2)c1 ZINC000034681797 569643466 /nfs/dbraw/zinc/64/34/66/569643466.db2.gz NXBLVGRICPXIBJ-UHFFFAOYSA-N 1 1 461.522 3.963 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000227092424 570039839 /nfs/dbraw/zinc/03/98/39/570039839.db2.gz SDLRNEKMDVIMAG-DUOVIKOCSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000227092424 570039840 /nfs/dbraw/zinc/03/98/40/570039840.db2.gz SDLRNEKMDVIMAG-DUOVIKOCSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591794 555526443 /nfs/dbraw/zinc/52/64/43/555526443.db2.gz UAADHONVUAJZAA-TUGCOKMYSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591794 555526445 /nfs/dbraw/zinc/52/64/45/555526445.db2.gz UAADHONVUAJZAA-TUGCOKMYSA-N 1 1 454.486 3.898 50 5 JHBAMO COc1ccc(C(=O)Nc2ccc(N3CCC[N@@H+](Cc4ccccc4[N+](=O)[O-])CC3)nc2)cc1 ZINC000034681692 569643581 /nfs/dbraw/zinc/64/35/81/569643581.db2.gz IWEWKPCKNYOPNB-UHFFFAOYSA-N 1 1 461.522 3.963 50 5 JHBAMO C[NH+]1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2cccc([N+](=O)[O-])c2)CC3)CC1 ZINC000034755503 569655853 /nfs/dbraw/zinc/65/58/53/569655853.db2.gz SJJGOLQISCOEGR-UHFFFAOYSA-N 1 1 478.528 3.626 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165740 569677035 /nfs/dbraw/zinc/67/70/35/569677035.db2.gz SDLRNEKMDVIMAG-KWNHSTDBSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165740 569677037 /nfs/dbraw/zinc/67/70/37/569677037.db2.gz SDLRNEKMDVIMAG-KWNHSTDBSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@H]12 ZINC000035894863 569723230 /nfs/dbraw/zinc/72/32/30/569723230.db2.gz JPZQCXACZAOJJI-FYYLOGMGSA-N 1 1 454.596 3.621 50 5 JHBAMO CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677769 569868888 /nfs/dbraw/zinc/86/88/88/569868888.db2.gz VQUZJPOQIZJRFT-GGAORHGYSA-N 1 1 456.974 3.884 50 5 JHBAMO O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12 ZINC000169681787 569870820 /nfs/dbraw/zinc/87/08/20/569870820.db2.gz XDVBUQZPVWDLFD-UPVQGACJSA-N 1 1 452.530 3.656 50 5 JHBAMO C[N@H+]1CC(=Cc2ccc([N+](=O)[O-])cc2)C2=NN(C(N)=S)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000225162660 569979357 /nfs/dbraw/zinc/97/93/57/569979357.db2.gz MTLKWVAEKUUQMK-HHCQHNAWSA-N 1 1 452.496 3.725 50 5 JHBAMO C[N@@H+]1CC(=Cc2ccc([N+](=O)[O-])cc2)C2=NN(C(N)=S)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000225162660 569979359 /nfs/dbraw/zinc/97/93/59/569979359.db2.gz MTLKWVAEKUUQMK-HHCQHNAWSA-N 1 1 452.496 3.725 50 5 JHBAMO CC[NH+]1CCN(c2cc(N3CCN(C(=O)c4c(F)cccc4F)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000012411959 521696622 /nfs/dbraw/zinc/69/66/22/521696622.db2.gz WNOGZYWMPDKDOF-MRXNPFEDSA-N 1 1 491.514 3.505 50 5 JHBAMO O=[N+]([O-])c1cccc(-c2noc(CC[N@@H+](Cc3ccco3)C[C@H](O)COc3ccccc3)n2)c1 ZINC000036147682 527383421 /nfs/dbraw/zinc/38/34/21/527383421.db2.gz ABMSLPJAOXDENC-FQEVSTJZSA-N 1 1 464.478 3.722 50 5 JHBAMO COc1ccc(NC(=O)CC[NH+]2CCN(Cc3csc(-c4ccccc4)n3)CC2)c([N+](=O)[O-])c1 ZINC000026343349 556252548 /nfs/dbraw/zinc/25/25/48/556252548.db2.gz HHTDSKCRHBUKEG-UHFFFAOYSA-N 1 1 481.578 3.873 50 5 JHBAMO C[NH+]1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2ccccc2[N+](=O)[O-])CC3)CC1 ZINC000034755511 569655847 /nfs/dbraw/zinc/65/58/47/569655847.db2.gz YSOZWYWQGYFXJN-UHFFFAOYSA-N 1 1 478.528 3.626 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000035808789 569712050 /nfs/dbraw/zinc/71/20/50/569712050.db2.gz UAADHONVUAJZAA-ONJIFJTESA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000035808789 569712051 /nfs/dbraw/zinc/71/20/51/569712051.db2.gz UAADHONVUAJZAA-ONJIFJTESA-N 1 1 454.486 3.898 50 5 JHBAMO Cc1nn(Cc2ccc(C(=O)NCCC[N@@H+]3CCN(C)C[C@H]3c3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000106747875 569855480 /nfs/dbraw/zinc/85/54/80/569855480.db2.gz VDBHKUQBZQHXJM-VWLOTQADSA-N 1 1 490.608 3.565 50 5 JHBAMO Cc1nn(Cc2ccc(C(=O)NCCCN3CC[N@@H+](C)C[C@H]3c3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000106747875 569855481 /nfs/dbraw/zinc/85/54/81/569855481.db2.gz VDBHKUQBZQHXJM-VWLOTQADSA-N 1 1 490.608 3.565 50 5 JHBAMO Cc1nn(Cc2ccc(C(=O)NCCCN3CC[N@H+](C)C[C@H]3c3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000106747875 569855482 /nfs/dbraw/zinc/85/54/82/569855482.db2.gz VDBHKUQBZQHXJM-VWLOTQADSA-N 1 1 490.608 3.565 50 5 JHBAMO O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000229858393 570041431 /nfs/dbraw/zinc/04/14/31/570041431.db2.gz VXNPWLSUMVHERL-KIHHCIJBSA-N 1 1 480.480 3.749 50 5 JHBAMO O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000229858393 570041432 /nfs/dbraw/zinc/04/14/32/570041432.db2.gz VXNPWLSUMVHERL-KIHHCIJBSA-N 1 1 480.480 3.749 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000230038257 570043905 /nfs/dbraw/zinc/04/39/05/570043905.db2.gz UAADHONVUAJZAA-LNEBKTTKSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000230038257 570043906 /nfs/dbraw/zinc/04/39/06/570043906.db2.gz UAADHONVUAJZAA-LNEBKTTKSA-N 1 1 454.486 3.898 50 5 JHBAMO C[NH+](C)[C@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccco1 ZINC000021309168 195294044 /nfs/dbraw/zinc/29/40/44/195294044.db2.gz LWABRNSUPUOGEV-GOSISDBHSA-N 1 1 454.449 3.842 50 5 JHBAMO CCn1c(SCc2ccccc2C(=O)N2CC[NH+](C)CC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096291073 535998233 /nfs/dbraw/zinc/99/82/33/535998233.db2.gz ORMXKFNHAMCXPT-UHFFFAOYSA-N 1 1 466.567 3.553 50 5 JHBAMO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]Cc2ccccc2OC)c(OC)c1 ZINC000020155120 555674946 /nfs/dbraw/zinc/67/49/46/555674946.db2.gz OGHMDNFITDTZOJ-UHFFFAOYSA-N 1 1 494.504 3.601 50 5 JHBAMO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]Cc2ccccc2OC)cc(OC)c1 ZINC000020155122 555675078 /nfs/dbraw/zinc/67/50/78/555675078.db2.gz LOBCPCYJJYWJLE-UHFFFAOYSA-N 1 1 494.504 3.601 50 5 JHBAMO O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000027373618 556277339 /nfs/dbraw/zinc/27/73/39/556277339.db2.gz VXNPWLSUMVHERL-KEZOAJOQSA-N 1 1 480.480 3.749 50 5 JHBAMO O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000027373618 556277342 /nfs/dbraw/zinc/27/73/42/556277342.db2.gz VXNPWLSUMVHERL-KEZOAJOQSA-N 1 1 480.480 3.749 50 5 JHBAMO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034786965 569659577 /nfs/dbraw/zinc/65/95/77/569659577.db2.gz LZHVDWOHAANDQR-VWLOTQADSA-N 1 1 490.585 3.588 50 5 JHBAMO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034786965 569659579 /nfs/dbraw/zinc/65/95/79/569659579.db2.gz LZHVDWOHAANDQR-VWLOTQADSA-N 1 1 490.585 3.588 50 5 JHBAMO C[NH+]1CCN(CCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000101011539 569779104 /nfs/dbraw/zinc/77/91/04/569779104.db2.gz LDZYOMSKBRAUMQ-UHFFFAOYSA-N 1 1 454.530 3.600 50 5 JHBAMO CC[NH+]1CCN(C(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cccc([N+](=O)[O-])c2)CC1 ZINC000037379685 569784741 /nfs/dbraw/zinc/78/47/41/569784741.db2.gz JTKKZKCTKKOTRI-IBGZPJMESA-N 1 1 451.483 3.670 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@@H+]21 ZINC000230081771 570044593 /nfs/dbraw/zinc/04/45/93/570044593.db2.gz MMQCHVJDLRHDRN-AALWMKDKSA-N 1 1 484.512 3.907 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@H+]21 ZINC000230081771 570044594 /nfs/dbraw/zinc/04/45/94/570044594.db2.gz MMQCHVJDLRHDRN-AALWMKDKSA-N 1 1 484.512 3.907 50 5 JHBAMO C[C@H]1CCCC[N@H+]1CCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12 ZINC000009860264 195000549 /nfs/dbraw/zinc/00/05/49/195000549.db2.gz FSSSAJAPGPVFJR-FQEVSTJZSA-N 1 1 496.619 3.906 50 5 JHBAMO O=[N+]([O-])c1cccc(-c2noc(CC[N@@H+](Cc3ccco3)C[C@@H](O)COc3ccccc3)n2)c1 ZINC000036147678 527383498 /nfs/dbraw/zinc/38/34/98/527383498.db2.gz ABMSLPJAOXDENC-HXUWFJFHSA-N 1 1 464.478 3.722 50 5 JHBAMO COc1ccccc1C[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F ZINC000020155124 555675057 /nfs/dbraw/zinc/67/50/57/555675057.db2.gz JSDCFXWAGBZLBR-UHFFFAOYSA-N 1 1 452.442 3.723 50 5 JHBAMO O=C(NCC[NH+]1CCN(c2ccccc2)CC1)c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1 ZINC000015953230 556087177 /nfs/dbraw/zinc/08/71/77/556087177.db2.gz QYJWKZILKVHCOR-UHFFFAOYSA-N 1 1 482.613 3.876 50 5 JHBAMO Cc1sc2nc3c4ccccc4c(NC[C@@H]4C[N@@H+](CC(C)C)CCO4)nn3c(=O)c2c1C ZINC000023881649 556098127 /nfs/dbraw/zinc/09/81/27/556098127.db2.gz DREUVVIXTRXGQP-QGZVFWFLSA-N 1 1 451.596 3.843 50 5 JHBAMO Nc1nc(N2CCC(Cc3ccccc3)CC2)nc(N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000054147629 569589273 /nfs/dbraw/zinc/58/92/73/569589273.db2.gz ZMBQGXGQCDTXHA-UHFFFAOYSA-N 1 1 487.608 3.748 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000103995498 569839729 /nfs/dbraw/zinc/83/97/29/569839729.db2.gz REYINSAEJLLHPS-DXBBTUNJSA-N 1 1 475.501 3.734 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000103995498 569839730 /nfs/dbraw/zinc/83/97/30/569839730.db2.gz REYINSAEJLLHPS-DXBBTUNJSA-N 1 1 475.501 3.734 50 5 JHBAMO O=C(NCCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169677779 569868874 /nfs/dbraw/zinc/86/88/74/569868874.db2.gz QHKGQXMNXMHBNF-VPUSJEBWSA-N 1 1 488.563 3.956 50 5 JHBAMO CC[NH+]1CCN(c2cc(N3CCN(C(=O)c4c(F)cccc4F)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000015021654 555863587 /nfs/dbraw/zinc/86/35/87/555863587.db2.gz WNOGZYWMPDKDOF-INIZCTEOSA-N 1 1 491.514 3.505 50 5 JHBAMO O=C1N[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000008722168 569598767 /nfs/dbraw/zinc/59/87/67/569598767.db2.gz OWKLQGXVSGXMJO-NRFANRHFSA-N 1 1 464.503 3.797 50 5 JHBAMO O=C1N[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000008722168 569598770 /nfs/dbraw/zinc/59/87/70/569598770.db2.gz OWKLQGXVSGXMJO-NRFANRHFSA-N 1 1 464.503 3.797 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000035808814 569712181 /nfs/dbraw/zinc/71/21/81/569712181.db2.gz SDLRNEKMDVIMAG-ONJIFJTESA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000035808814 569712183 /nfs/dbraw/zinc/71/21/83/569712183.db2.gz SDLRNEKMDVIMAG-ONJIFJTESA-N 1 1 454.486 3.898 50 5 JHBAMO Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)N3CCCC[C@H]3C)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036250283 569758403 /nfs/dbraw/zinc/75/84/03/569758403.db2.gz FKDUTDXCPGBHAI-AUSIDOKSSA-N 1 1 456.587 3.621 50 5 JHBAMO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681843 569870847 /nfs/dbraw/zinc/87/08/47/569870847.db2.gz BKYBYWAMZMEHIU-UPVQGACJSA-N 1 1 454.546 3.759 50 5 JHBAMO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021004243 195265776 /nfs/dbraw/zinc/26/57/76/195265776.db2.gz KYGOCZBJBSRXHJ-UHFFFAOYSA-N 1 1 486.572 3.979 50 5 JHBAMO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@H]1[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000058357707 195378638 /nfs/dbraw/zinc/37/86/38/195378638.db2.gz CIVOIZBTNPSQGP-UPVQGACJSA-N 1 1 464.566 3.701 50 5 JHBAMO COC(=O)Cc1c[nH]c2cccc(OC[C@H](O)C[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12 ZINC000008926111 554822296 /nfs/dbraw/zinc/82/22/96/554822296.db2.gz HEMKEGRAIBMAKZ-HXUWFJFHSA-N 1 1 469.538 3.832 50 5 JHBAMO Cc1ccc(-c2csc3nc4c5ccccc5c(N5CC[NH+](CCO)CC5)nn4c(=O)c23)cc1 ZINC000019902838 555535844 /nfs/dbraw/zinc/53/58/44/555535844.db2.gz XGWHTXHWJGRXHS-UHFFFAOYSA-N 1 1 471.586 3.547 50 5 JHBAMO CC(C)C[C@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)[NH+]1CCOCC1 ZINC000012562497 556056578 /nfs/dbraw/zinc/05/65/78/556056578.db2.gz QQIURNAMESHFSE-LJQANCHMSA-N 1 1 486.535 3.693 50 5 JHBAMO O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@H]12 ZINC000035894865 569723257 /nfs/dbraw/zinc/72/32/57/569723257.db2.gz JPZQCXACZAOJJI-JTHBVZDNSA-N 1 1 454.596 3.621 50 5 JHBAMO Cc1ccc(C)c(-c2nn(-c3cc(N4CC[NH+](CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)c1 ZINC000019849886 555510870 /nfs/dbraw/zinc/51/08/70/555510870.db2.gz YSXJTGSBGXTTIW-UHFFFAOYSA-N 1 1 499.571 3.692 50 5 JHBAMO C[C@H]1C[C@H](C)C[NH+](Cc2csc(NC(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)n2)C1 ZINC000022325213 555922035 /nfs/dbraw/zinc/92/20/35/555922035.db2.gz NSHQDCSJWODIIF-GJZGRUSLSA-N 1 1 473.555 3.856 50 5 JHBAMO O=C(NC[C@@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022908251 555965139 /nfs/dbraw/zinc/96/51/39/555965139.db2.gz HVSWLNIOLURUJH-FQEVSTJZSA-N 1 1 450.520 3.511 50 5 JHBAMO O=C(NC[C@@H](c1cccs1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022908251 555965142 /nfs/dbraw/zinc/96/51/42/555965142.db2.gz HVSWLNIOLURUJH-FQEVSTJZSA-N 1 1 450.520 3.511 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)[N@H+]1C=Cc3ccccc3[C@H]21 ZINC000018188511 556300615 /nfs/dbraw/zinc/30/06/15/556300615.db2.gz REYINSAEJLLHPS-CIAFKFPVSA-N 1 1 475.501 3.734 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)[N@@H+]1C=Cc3ccccc3[C@H]21 ZINC000018188511 556300617 /nfs/dbraw/zinc/30/06/17/556300617.db2.gz REYINSAEJLLHPS-CIAFKFPVSA-N 1 1 475.501 3.734 50 5 JHBAMO CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CC[NH+](C)CC2)sc2c1CCCC2 ZINC000008441295 569590275 /nfs/dbraw/zinc/59/02/75/569590275.db2.gz WYYAQACRPFDASG-UHFFFAOYSA-N 1 1 472.567 3.716 50 5 JHBAMO COCCN(C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000248137579 570075153 /nfs/dbraw/zinc/07/51/53/570075153.db2.gz AMOOICGZBQAIBW-UPVQGACJSA-N 1 1 469.582 3.950 50 5 JHBAMO COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000014596272 524043016 /nfs/dbraw/zinc/04/30/16/524043016.db2.gz FOQMFEUMXVTUGH-UHFFFAOYSA-N 1 1 482.459 3.643 50 5 JHBAMO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000009647488 555361355 /nfs/dbraw/zinc/36/13/55/555361355.db2.gz KUNBTXHDZYVKOF-FXAWDEMLSA-N 1 1 459.572 3.565 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591828 555526552 /nfs/dbraw/zinc/52/65/52/555526552.db2.gz SDLRNEKMDVIMAG-TUGCOKMYSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591828 555526555 /nfs/dbraw/zinc/52/65/55/555526555.db2.gz SDLRNEKMDVIMAG-TUGCOKMYSA-N 1 1 454.486 3.898 50 5 JHBAMO C[C@@H]1CC[C@H](C)[N@@H+]1[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1 ZINC000245225551 570054815 /nfs/dbraw/zinc/05/48/15/570054815.db2.gz XZYJFTCOIUPDHU-OTWHNJEPSA-N 1 1 450.605 3.611 50 5 JHBAMO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](CC)CC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000016319560 520903423 /nfs/dbraw/zinc/90/34/23/520903423.db2.gz JAXMMKJJUJGYGW-UHFFFAOYSA-N 1 1 492.001 3.916 50 5 JHBAMO C[NH+]1CCN(c2cc(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000016214079 523924552 /nfs/dbraw/zinc/92/45/52/523924552.db2.gz IUNBXNDCVNMDMK-UHFFFAOYSA-N 1 1 496.370 3.755 50 5 JHBAMO O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)c1cccn2c(=O)c3ccc(Cl)cc3nc12 ZINC000009475104 555257213 /nfs/dbraw/zinc/25/72/13/555257213.db2.gz CZDRSUFERHVOSM-UHFFFAOYSA-N 1 1 493.970 3.582 50 5 JHBAMO O=C(NC[C@@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012342385 555955179 /nfs/dbraw/zinc/95/51/79/555955179.db2.gz FCRGODAFZKVSMX-FQEVSTJZSA-N 1 1 450.520 3.511 50 5 JHBAMO O=C(NC[C@@H](c1cccs1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012342385 555955183 /nfs/dbraw/zinc/95/51/83/555955183.db2.gz FCRGODAFZKVSMX-FQEVSTJZSA-N 1 1 450.520 3.511 50 5 JHBAMO O=C(Cc1cccs1)Nc1ccc(N2CCC[N@H+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc1 ZINC000034681833 569643621 /nfs/dbraw/zinc/64/36/21/569643621.db2.gz LBSVYSOFEYMEBY-UHFFFAOYSA-N 1 1 451.552 3.945 50 5 JHBAMO COCCN(C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000248137581 570075129 /nfs/dbraw/zinc/07/51/29/570075129.db2.gz AMOOICGZBQAIBW-VWNXMTODSA-N 1 1 469.582 3.950 50 5 JHBAMO CC(=O)c1sc(NC(=O)c2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)nc1-c1ccccc1 ZINC000014657723 518499141 /nfs/dbraw/zinc/49/91/41/518499141.db2.gz KQCCVDBLQHIXHW-UHFFFAOYSA-N 1 1 465.535 3.925 50 5 JHBAMO CC[NH+]1CCN(C(=O)c2ccccc2CSc2nnc(C)n2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000096290926 535644418 /nfs/dbraw/zinc/64/44/18/535644418.db2.gz XBVHIEALXAUELO-UHFFFAOYSA-N 1 1 466.567 3.554 50 5 JHBAMO CCn1c(SCc2ccccc2C(=O)N2CC[NH+](CC)CC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096291137 535997770 /nfs/dbraw/zinc/99/77/70/535997770.db2.gz MYQHNIFYWFDSJF-UHFFFAOYSA-N 1 1 480.594 3.943 50 5 JHBAMO COC(=O)C1CC[NH+](Cc2ccc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1 ZINC000008762111 554661671 /nfs/dbraw/zinc/66/16/71/554661671.db2.gz XYFRLVLKALKQQZ-UHFFFAOYSA-N 1 1 496.608 3.571 50 5 JHBAMO Cc1sc2nc3c4ccccc4c(NC[C@H]4C[N@@H+](CC(C)C)CCO4)nn3c(=O)c2c1C ZINC000023881645 556098151 /nfs/dbraw/zinc/09/81/51/556098151.db2.gz DREUVVIXTRXGQP-KRWDZBQOSA-N 1 1 451.596 3.843 50 5 JHBAMO C[N@@H+](Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000060100470 569608399 /nfs/dbraw/zinc/60/83/99/569608399.db2.gz FIAMPLZKTHXWEO-UHFFFAOYSA-N 1 1 457.474 3.899 50 5 JHBAMO CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894712 569723022 /nfs/dbraw/zinc/72/30/22/569723022.db2.gz VQUZJPOQIZJRFT-JTHBVZDNSA-N 1 1 456.974 3.884 50 5 JHBAMO Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)N3CCCC[C@@H]3C)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036250281 569758124 /nfs/dbraw/zinc/75/81/24/569758124.db2.gz FKDUTDXCPGBHAI-WMZHIEFXSA-N 1 1 456.587 3.621 50 5 JHBAMO O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12 ZINC000169681786 569870851 /nfs/dbraw/zinc/87/08/51/569870851.db2.gz XDVBUQZPVWDLFD-VWNXMTODSA-N 1 1 452.530 3.656 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000248273906 570077411 /nfs/dbraw/zinc/07/74/11/570077411.db2.gz REYINSAEJLLHPS-LRSLUSHPSA-N 1 1 475.501 3.734 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000248273906 570077412 /nfs/dbraw/zinc/07/74/12/570077412.db2.gz REYINSAEJLLHPS-LRSLUSHPSA-N 1 1 475.501 3.734 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591830 555526540 /nfs/dbraw/zinc/52/65/40/555526540.db2.gz SDLRNEKMDVIMAG-QTZVNIFKSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591830 555526544 /nfs/dbraw/zinc/52/65/44/555526544.db2.gz SDLRNEKMDVIMAG-QTZVNIFKSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@@H]1[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000106531757 569854331 /nfs/dbraw/zinc/85/43/31/569854331.db2.gz CIVOIZBTNPSQGP-LADGPHEKSA-N 1 1 464.566 3.701 50 5 JHBAMO O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12 ZINC000106606443 569854432 /nfs/dbraw/zinc/85/44/32/569854432.db2.gz DTPBLVIVJKMDQV-UKILVPOCSA-N 1 1 476.602 3.878 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000009312373 555088564 /nfs/dbraw/zinc/08/85/64/555088564.db2.gz REYINSAEJLLHPS-CBPXPLCBSA-N 1 1 475.501 3.734 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000009312373 555088569 /nfs/dbraw/zinc/08/85/69/555088569.db2.gz REYINSAEJLLHPS-CBPXPLCBSA-N 1 1 475.501 3.734 50 5 JHBAMO COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000013786262 555618984 /nfs/dbraw/zinc/61/89/84/555618984.db2.gz JQXIKWXARFCYJB-BUUDZMLXSA-N 1 1 469.538 3.919 50 5 JHBAMO COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000013786262 555618988 /nfs/dbraw/zinc/61/89/88/555618988.db2.gz JQXIKWXARFCYJB-BUUDZMLXSA-N 1 1 469.538 3.919 50 5 JHBAMO C[C@@H]1C[N@H+](CCCNc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000032899480 556527397 /nfs/dbraw/zinc/52/73/97/556527397.db2.gz KXGLMEUZIPFLBY-IYBDPMFKSA-N 1 1 482.990 3.960 50 5 JHBAMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F ZINC000008682399 562951457 /nfs/dbraw/zinc/95/14/57/562951457.db2.gz SAJUMWGDQUCTNA-UHFFFAOYSA-N 1 1 491.523 3.743 50 5 JHBAMO O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247349987 570068016 /nfs/dbraw/zinc/06/80/16/570068016.db2.gz VXNPWLSUMVHERL-LWSSLDFYSA-N 1 1 480.480 3.749 50 5 JHBAMO O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247349987 570068018 /nfs/dbraw/zinc/06/80/18/570068018.db2.gz VXNPWLSUMVHERL-LWSSLDFYSA-N 1 1 480.480 3.749 50 5 JHBAMO COc1ccc(NC(=O)[C@@H](C)N2CC[NH+](Cc3csc4ccccc34)CC2)c([N+](=O)[O-])c1 ZINC000012764919 195113119 /nfs/dbraw/zinc/11/31/19/195113119.db2.gz KDGYECWEIZTEHO-MRXNPFEDSA-N 1 1 454.552 3.963 50 5 JHBAMO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH+]2CCCCCC2)c(OC)c1 ZINC000016285949 524626937 /nfs/dbraw/zinc/62/69/37/524626937.db2.gz QQZXLCVTMAQKRU-UHFFFAOYSA-N 1 1 456.499 3.679 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591796 555526378 /nfs/dbraw/zinc/52/63/78/555526378.db2.gz UAADHONVUAJZAA-QTZVNIFKSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591796 555526381 /nfs/dbraw/zinc/52/63/81/555526381.db2.gz UAADHONVUAJZAA-QTZVNIFKSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012342384 555955223 /nfs/dbraw/zinc/95/52/23/555955223.db2.gz FCRGODAFZKVSMX-HXUWFJFHSA-N 1 1 450.520 3.511 50 5 JHBAMO O=C(NC[C@H](c1cccs1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012342384 555955227 /nfs/dbraw/zinc/95/52/27/555955227.db2.gz FCRGODAFZKVSMX-HXUWFJFHSA-N 1 1 450.520 3.511 50 5 JHBAMO Nc1nc(NCc2ccc(Cl)cc2)nc(N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000054147625 569589355 /nfs/dbraw/zinc/58/93/55/569589355.db2.gz UJWZXJCHLHPRAF-UHFFFAOYSA-N 1 1 453.934 3.555 50 5 JHBAMO O=C(c1cccnc1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165742 569677123 /nfs/dbraw/zinc/67/71/23/569677123.db2.gz SDLRNEKMDVIMAG-ZGXDEKTJSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1cccnc1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165742 569677125 /nfs/dbraw/zinc/67/71/25/569677125.db2.gz SDLRNEKMDVIMAG-ZGXDEKTJSA-N 1 1 454.486 3.898 50 5 JHBAMO O=[N+]([O-])c1ccc(OC[C@@H](O)C[N@H+]2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 ZINC000001023762 194004710 /nfs/dbraw/zinc/00/47/10/194004710.db2.gz IOMCDXVULWOIFV-KRWDZBQOSA-N 1 1 462.959 3.810 50 5 JHBAMO COc1ccc(NC(=O)[C@H](C)N2CC[NH+](Cc3csc4ccccc34)CC2)c([N+](=O)[O-])c1 ZINC000012764924 195113027 /nfs/dbraw/zinc/11/30/27/195113027.db2.gz KDGYECWEIZTEHO-INIZCTEOSA-N 1 1 454.552 3.963 50 5 JHBAMO O=[N+]([O-])c1ccc(-c2noc([C@@H](Cc3ccccc3)[NH2+]C[C@@H](O)COc3ccccc3)n2)cc1 ZINC000036155097 527344913 /nfs/dbraw/zinc/34/49/13/527344913.db2.gz OROCAKIWSKKCDK-FYYLOGMGSA-N 1 1 460.490 3.958 50 5 JHBAMO Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2c1C ZINC000009647499 555361241 /nfs/dbraw/zinc/36/12/41/555361241.db2.gz CQSAVCZAKQZYJJ-KNQAVFIVSA-N 1 1 485.610 3.955 50 5 JHBAMO O=C(CC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000026223718 556251135 /nfs/dbraw/zinc/25/11/35/556251135.db2.gz SFEYPVXCGFBPGO-UHFFFAOYSA-N 1 1 457.840 3.813 50 5 JHBAMO COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CC[N@@H+](Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100011067 569751409 /nfs/dbraw/zinc/75/14/09/569751409.db2.gz VXMOONUMYLCFJD-DHLKQENFSA-N 1 1 491.544 3.820 50 5 world JHBAMO CC1CCN(S(=O)(=O)c2ccc(N3CCC[N@@H+](Cc4ccccc4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000009913980 195022562 /nfs/dbraw/zinc/02/25/62/195022562.db2.gz CWFGIGFYOHMSBY-UHFFFAOYSA-N 1 1 472.611 3.728 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3c4ccccc4C=C[N@@H+]3[C@@H](C(=O)C(C)(C)C)[C@H]2C1=O ZINC000043726403 525465779 /nfs/dbraw/zinc/46/57/79/525465779.db2.gz REYINSAEJLLHPS-CLAROIROSA-N 1 1 475.501 3.734 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3c4ccccc4C=C[N@H+]3[C@@H](C(=O)C(C)(C)C)[C@H]2C1=O ZINC000043726403 525465789 /nfs/dbraw/zinc/46/57/89/525465789.db2.gz REYINSAEJLLHPS-CLAROIROSA-N 1 1 475.501 3.734 50 5 JHBAMO O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)c1cccn2c(=O)c3cc(Cl)ccc3nc12 ZINC000009475108 555257229 /nfs/dbraw/zinc/25/72/29/555257229.db2.gz NWXPJSMHASMOGV-UHFFFAOYSA-N 1 1 493.970 3.582 50 5 JHBAMO Cc1[nH]nc(SCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-] ZINC000020137810 555661356 /nfs/dbraw/zinc/66/13/56/555661356.db2.gz YISQYTPZGVQYCZ-UHFFFAOYSA-N 1 1 451.552 3.652 50 5 JHBAMO C[C@H]1CCCN(S(=O)(=O)c2ccc(NCCc3[nH+]ccn3Cc3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000012559029 556049306 /nfs/dbraw/zinc/04/93/06/556049306.db2.gz DCWLRXNRTFRDAD-IBGZPJMESA-N 1 1 483.594 3.915 50 5 JHBAMO O=C(C[N@H+]1CCCN([C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)CC1)N1CCCC1 ZINC000024757647 556150933 /nfs/dbraw/zinc/15/09/33/556150933.db2.gz LEIHSQCPZRTCTH-DEOSSOPVSA-N 1 1 499.999 3.558 50 5 JHBAMO O=C(C[N@@H+]1CCCN([C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)CC1)N1CCCC1 ZINC000024757647 556150938 /nfs/dbraw/zinc/15/09/38/556150938.db2.gz LEIHSQCPZRTCTH-DEOSSOPVSA-N 1 1 499.999 3.558 50 5 JHBAMO COC(=O)Cc1c[nH]c2cccc(OC[C@@H](O)C[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12 ZINC000001314340 194083740 /nfs/dbraw/zinc/08/37/40/194083740.db2.gz HEMKEGRAIBMAKZ-FQEVSTJZSA-N 1 1 469.538 3.832 50 5 JHBAMO C[C@@H]1CCCC[N@H+]1CCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12 ZINC000009860263 195000561 /nfs/dbraw/zinc/00/05/61/195000561.db2.gz FSSSAJAPGPVFJR-HXUWFJFHSA-N 1 1 496.619 3.906 50 5 JHBAMO CC(C)C[C@@H](CNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)[NH+]1CCOCC1 ZINC000012744049 195101914 /nfs/dbraw/zinc/10/19/14/195101914.db2.gz SQTYFNVUXUJQGR-VWLOTQADSA-N 1 1 491.592 3.853 50 5 JHBAMO CC(C)C[C@H](CNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)[NH+]1CCOCC1 ZINC000012744053 195101928 /nfs/dbraw/zinc/10/19/28/195101928.db2.gz SQTYFNVUXUJQGR-RUZDIDTESA-N 1 1 491.592 3.853 50 5 JHBAMO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000014813652 527340156 /nfs/dbraw/zinc/34/01/56/527340156.db2.gz CQODXKMKDKEVKT-UHFFFAOYSA-N 1 1 495.605 3.640 50 5 JHBAMO O=[N+]([O-])c1ccc(-c2noc([C@H](Cc3ccccc3)[NH2+]C[C@@H](O)COc3ccccc3)n2)cc1 ZINC000036155093 527344555 /nfs/dbraw/zinc/34/45/55/527344555.db2.gz OROCAKIWSKKCDK-GGAORHGYSA-N 1 1 460.490 3.958 50 5 JHBAMO O=C(c1ccncc1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591792 555526562 /nfs/dbraw/zinc/52/65/62/555526562.db2.gz UAADHONVUAJZAA-OHTANWTRSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1ccncc1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591792 555526565 /nfs/dbraw/zinc/52/65/65/555526565.db2.gz UAADHONVUAJZAA-OHTANWTRSA-N 1 1 454.486 3.898 50 5 JHBAMO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000013786266 555619033 /nfs/dbraw/zinc/61/90/33/555619033.db2.gz JQXIKWXARFCYJB-NIJXNBFTSA-N 1 1 469.538 3.919 50 5 JHBAMO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000013786266 555619038 /nfs/dbraw/zinc/61/90/38/555619038.db2.gz JQXIKWXARFCYJB-NIJXNBFTSA-N 1 1 469.538 3.919 50 5 JHBAMO COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009209552 554978488 /nfs/dbraw/zinc/97/84/88/554978488.db2.gz JQXIKWXARFCYJB-ZPZUNKDASA-N 1 1 469.538 3.919 50 5 JHBAMO COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009209552 554978490 /nfs/dbraw/zinc/97/84/90/554978490.db2.gz JQXIKWXARFCYJB-ZPZUNKDASA-N 1 1 469.538 3.919 50 5 JHBAMO CC1CCN(S(=O)(=O)c2ccc(NCCc3[nH+]ccn3Cc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000012558860 556048866 /nfs/dbraw/zinc/04/88/66/556048866.db2.gz GWDLUQPIKLRQRX-UHFFFAOYSA-N 1 1 483.594 3.915 50 5 JHBAMO O=C1N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000016185267 556128085 /nfs/dbraw/zinc/12/80/85/556128085.db2.gz OWKLQGXVSGXMJO-OAQYLSRUSA-N 1 1 464.503 3.797 50 5 JHBAMO O=C1N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000016185267 556128089 /nfs/dbraw/zinc/12/80/89/556128089.db2.gz OWKLQGXVSGXMJO-OAQYLSRUSA-N 1 1 464.503 3.797 50 5 JHBAMO Cc1nn(Cc2ccc(C(=O)NCCC[N@@H+]3CCN(C)C[C@@H]3c3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000030000463 556362108 /nfs/dbraw/zinc/36/21/08/556362108.db2.gz VDBHKUQBZQHXJM-RUZDIDTESA-N 1 1 490.608 3.565 50 5 JHBAMO Cc1nn(Cc2ccc(C(=O)NCCCN3CC[N@@H+](C)C[C@@H]3c3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000030000463 556362111 /nfs/dbraw/zinc/36/21/11/556362111.db2.gz VDBHKUQBZQHXJM-RUZDIDTESA-N 1 1 490.608 3.565 50 5 JHBAMO Cc1nn(Cc2ccc(C(=O)NCCCN3CC[N@H+](C)C[C@@H]3c3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000030000463 556362114 /nfs/dbraw/zinc/36/21/14/556362114.db2.gz VDBHKUQBZQHXJM-RUZDIDTESA-N 1 1 490.608 3.565 50 5 JHBAMO Cn1nc(-c2ccc(N3CC[NH+](Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O ZINC000055531327 569592184 /nfs/dbraw/zinc/59/21/84/569592184.db2.gz SYNCGAAKCDNQJJ-UHFFFAOYSA-N 1 1 455.518 3.831 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035808787 569712078 /nfs/dbraw/zinc/71/20/78/569712078.db2.gz UAADHONVUAJZAA-KWNHSTDBSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035808787 569712079 /nfs/dbraw/zinc/71/20/79/569712079.db2.gz UAADHONVUAJZAA-KWNHSTDBSA-N 1 1 454.486 3.898 50 5 JHBAMO CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677770 569868910 /nfs/dbraw/zinc/86/89/10/569868910.db2.gz VQUZJPOQIZJRFT-GMAHTHKFSA-N 1 1 456.974 3.884 50 5 JHBAMO O=[N+]([O-])c1ccc(OC[C@H](O)C[N@H+]2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 ZINC000008616609 527372619 /nfs/dbraw/zinc/37/26/19/527372619.db2.gz IOMCDXVULWOIFV-QGZVFWFLSA-N 1 1 462.959 3.810 50 5 JHBAMO COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CC[N@@H+](Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000598360 553711055 /nfs/dbraw/zinc/71/10/55/553711055.db2.gz VXMOONUMYLCFJD-RCZVLFRGSA-N 1 1 491.544 3.820 50 5 in-vitro JHBAMO CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CC[NH+](CC)CC2)c([N+](=O)[O-])c1 ZINC000008817542 554700379 /nfs/dbraw/zinc/70/03/79/554700379.db2.gz MIBIEUGRFVNJRM-UHFFFAOYSA-N 1 1 460.556 3.790 50 5 JHBAMO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000009647491 555361250 /nfs/dbraw/zinc/36/12/50/555361250.db2.gz KUNBTXHDZYVKOF-PXNSSMCTSA-N 1 1 459.572 3.565 50 5 JHBAMO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000009647492 555361266 /nfs/dbraw/zinc/36/12/66/555361266.db2.gz KUNBTXHDZYVKOF-XLIONFOSSA-N 1 1 459.572 3.565 50 5 JHBAMO Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2c1C ZINC000009647498 555361321 /nfs/dbraw/zinc/36/13/21/555361321.db2.gz CQSAVCZAKQZYJJ-UGKGYDQZSA-N 1 1 485.610 3.955 50 5 JHBAMO O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12 ZINC000106606441 569854344 /nfs/dbraw/zinc/85/43/44/569854344.db2.gz DTPBLVIVJKMDQV-ILBGXUMGSA-N 1 1 476.602 3.878 50 5 JHBAMO O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12 ZINC000169677105 569868469 /nfs/dbraw/zinc/86/84/69/569868469.db2.gz JPZQCXACZAOJJI-GGAORHGYSA-N 1 1 454.596 3.621 50 5 JHBAMO COc1ccc(-c2noc(C[NH+]3CCC(C(=O)Nc4cccc([N+](=O)[O-])c4C)CC3)n2)cc1OC ZINC000020940426 195255228 /nfs/dbraw/zinc/25/52/28/195255228.db2.gz YPKQNPKUCFHARZ-UHFFFAOYSA-N 1 1 481.509 3.821 50 5 JHBAMO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@H]1[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000058357706 195378648 /nfs/dbraw/zinc/37/86/48/195378648.db2.gz CIVOIZBTNPSQGP-VWNXMTODSA-N 1 1 464.566 3.701 50 5 JHBAMO COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009209550 554978582 /nfs/dbraw/zinc/97/85/82/554978582.db2.gz JQXIKWXARFCYJB-AMDXRBSFSA-N 1 1 469.538 3.919 50 5 JHBAMO COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009209550 554978585 /nfs/dbraw/zinc/97/85/85/554978585.db2.gz JQXIKWXARFCYJB-AMDXRBSFSA-N 1 1 469.538 3.919 50 5 JHBAMO Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2c1C ZINC000009647496 555361359 /nfs/dbraw/zinc/36/13/59/555361359.db2.gz CQSAVCZAKQZYJJ-DENIHFKCSA-N 1 1 485.610 3.955 50 5 JHBAMO COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CC[N@@H+](Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100011071 569751398 /nfs/dbraw/zinc/75/13/98/569751398.db2.gz VXMOONUMYLCFJD-WIOPSUGQSA-N 1 1 491.544 3.820 50 5 JHBAMO O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000229872913 570041626 /nfs/dbraw/zinc/04/16/26/570041626.db2.gz VXNPWLSUMVHERL-YCAMKHIRSA-N 1 1 480.480 3.749 50 5 JHBAMO O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000229872913 570041627 /nfs/dbraw/zinc/04/16/27/570041627.db2.gz VXNPWLSUMVHERL-YCAMKHIRSA-N 1 1 480.480 3.749 50 5 JHBAMO C[N@H+]1CC(=Cc2ccc([N+](=O)[O-])cc2)C2=NN(C(N)=S)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1 ZINC000245255941 570060289 /nfs/dbraw/zinc/06/02/89/570060289.db2.gz MTLKWVAEKUUQMK-LWJQATKUSA-N 1 1 452.496 3.725 50 5 JHBAMO C[N@@H+]1CC(=Cc2ccc([N+](=O)[O-])cc2)C2=NN(C(N)=S)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1 ZINC000245255941 570060290 /nfs/dbraw/zinc/06/02/90/570060290.db2.gz MTLKWVAEKUUQMK-LWJQATKUSA-N 1 1 452.496 3.725 50 5 JHBAMO O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)c1ccc2nc3ccc(Cl)cc3c(=O)n2c1 ZINC000020646347 195194882 /nfs/dbraw/zinc/19/48/82/195194882.db2.gz ANUHRGDTDPFALN-UHFFFAOYSA-N 1 1 493.970 3.582 50 5 JHBAMO O=[N+]([O-])c1ccc(-c2noc([C@@H](Cc3ccccc3)[NH2+]C[C@H](O)COc3ccccc3)n2)cc1 ZINC000036155090 527344243 /nfs/dbraw/zinc/34/42/43/527344243.db2.gz OROCAKIWSKKCDK-JTHBVZDNSA-N 1 1 460.490 3.958 50 5 JHBAMO Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2c1C ZINC000009647494 555361349 /nfs/dbraw/zinc/36/13/49/555361349.db2.gz CQSAVCZAKQZYJJ-SIKLNZKXSA-N 1 1 485.610 3.955 50 5 JHBAMO O=C(COc1ccccc1)Nc1ccc(N2CCC[N@H+](Cc3ccccc3[N+](=O)[O-])CC2)nc1 ZINC000034681982 569643755 /nfs/dbraw/zinc/64/37/55/569643755.db2.gz KNORPANIGADYHJ-UHFFFAOYSA-N 1 1 461.522 3.720 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCC[N@@H+]21 ZINC000035166380 569677029 /nfs/dbraw/zinc/67/70/29/569677029.db2.gz MMQCHVJDLRHDRN-JPYYHWIRSA-N 1 1 484.512 3.907 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCC[N@H+]21 ZINC000035166380 569677031 /nfs/dbraw/zinc/67/70/31/569677031.db2.gz MMQCHVJDLRHDRN-JPYYHWIRSA-N 1 1 484.512 3.907 50 5 JHBAMO O=c1oc2ccccc2n1CCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000069929482 569693915 /nfs/dbraw/zinc/69/39/15/569693915.db2.gz QROZTTGUCZAMHF-UHFFFAOYSA-N 1 1 450.417 3.734 50 5 JHBAMO CC[NH+]1CCN(C(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cccc([N+](=O)[O-])c2)CC1 ZINC000037379688 569784715 /nfs/dbraw/zinc/78/47/15/569784715.db2.gz JTKKZKCTKKOTRI-LJQANCHMSA-N 1 1 451.483 3.670 50 5 JHBAMO CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH+]2CCCCCC2)cc1 ZINC000016286038 521512847 /nfs/dbraw/zinc/51/28/47/521512847.db2.gz WRYXVTKGYGHWBT-UHFFFAOYSA-N 1 1 468.510 3.838 50 5 JHBAMO C[C@@H]1C[C@@H](C)C[NH+](Cc2csc(NC(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)n2)C1 ZINC000022325203 555922054 /nfs/dbraw/zinc/92/20/54/555922054.db2.gz NSHQDCSJWODIIF-HUUCEWRRSA-N 1 1 473.555 3.856 50 5 JHBAMO Cc1ccc(-c2nn(-c3cc(N4CC[NH+](CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1C ZINC000019792488 556371443 /nfs/dbraw/zinc/37/14/43/556371443.db2.gz WCPONQZHYSLMOS-UHFFFAOYSA-N 1 1 499.571 3.692 50 5 JHBAMO O=C(CC[NH+]1CCN(Cc2csc(-c3ccccc3)n2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000032903209 556529901 /nfs/dbraw/zinc/52/99/01/556529901.db2.gz CPZOYLQBFOIYCD-UHFFFAOYSA-N 1 1 451.552 3.865 50 5 JHBAMO O=[N+]([O-])c1ccc(C[NH+]2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)CC2)cc1 ZINC000034675374 569641112 /nfs/dbraw/zinc/64/11/12/569641112.db2.gz GNGGKOPYGRNQFQ-UHFFFAOYSA-N 1 1 455.478 3.768 50 5 JHBAMO O=C(COc1ccccc1)Nc1ccc(N2CCC[N@H+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc1 ZINC000034681981 569643749 /nfs/dbraw/zinc/64/37/49/569643749.db2.gz NQLVYDDXSNEOCG-UHFFFAOYSA-N 1 1 461.522 3.720 50 5 JHBAMO Cc1ccc2[nH]c3c(cc(NCCN4CC[NH+](C)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000101018223 569779626 /nfs/dbraw/zinc/77/96/26/569779626.db2.gz OHNLBRUOWBFGAC-UHFFFAOYSA-N 1 1 468.557 3.909 50 5 JHBAMO O=C(NCC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000106606212 569854402 /nfs/dbraw/zinc/85/44/02/569854402.db2.gz ARYUPWCNNZPFLO-FYYLOGMGSA-N 1 1 454.958 3.638 50 5 JHBAMO Cc1ccc(-c2nn(-c3cc([N+](=O)[O-])ccc3N3CC[NH+](CCO)CC3)c(=O)c3ccccc32)cc1C ZINC000012462270 525837060 /nfs/dbraw/zinc/83/70/60/525837060.db2.gz FEXBAQZAPNATFJ-UHFFFAOYSA-N 1 1 499.571 3.692 50 5 JHBAMO CC(C)C[C@@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)[NH+]1CCOCC1 ZINC000012562495 556056627 /nfs/dbraw/zinc/05/66/27/556056627.db2.gz QQIURNAMESHFSE-IBGZPJMESA-N 1 1 486.535 3.693 50 5 JHBAMO COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000084400879 569709074 /nfs/dbraw/zinc/70/90/74/569709074.db2.gz ZBBHBTPTTSWHBA-DEOSSOPVSA-N 1 1 479.533 3.678 50 5 aggregator,fda JHBAMO O=C(NCC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035870358 569718213 /nfs/dbraw/zinc/71/82/13/569718213.db2.gz ARYUPWCNNZPFLO-GMAHTHKFSA-N 1 1 454.958 3.638 50 5 JHBAMO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC[NH+](CCSc2ccccc2)CC1 ZINC000036397250 569775166 /nfs/dbraw/zinc/77/51/66/569775166.db2.gz LPXYMZZBQOKUPS-UHFFFAOYSA-N 1 1 490.651 3.684 50 5 JHBAMO C[N@H+]1CC(=Cc2ccc([N+](=O)[O-])cc2)C2=NN(C(N)=S)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1 ZINC000051330392 569851905 /nfs/dbraw/zinc/85/19/05/569851905.db2.gz MTLKWVAEKUUQMK-OJNKPTKUSA-N 1 1 452.496 3.725 50 5 JHBAMO C[N@@H+]1CC(=Cc2ccc([N+](=O)[O-])cc2)C2=NN(C(N)=S)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1 ZINC000051330392 569851909 /nfs/dbraw/zinc/85/19/09/569851909.db2.gz MTLKWVAEKUUQMK-OJNKPTKUSA-N 1 1 452.496 3.725 50 5 JHBAMO O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12 ZINC000169677106 569868477 /nfs/dbraw/zinc/86/84/77/569868477.db2.gz JPZQCXACZAOJJI-GMAHTHKFSA-N 1 1 454.596 3.621 50 5 JHBAMO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH+](CCOc2nonc2-c2ccccc2)CC1 ZINC000054959730 569590304 /nfs/dbraw/zinc/59/03/04/569590304.db2.gz RCPYVDUQMFJEDZ-UHFFFAOYSA-N 1 1 463.416 3.865 50 5 JHBAMO O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@H]12 ZINC000035871027 569718448 /nfs/dbraw/zinc/71/84/48/569718448.db2.gz XDVBUQZPVWDLFD-LADGPHEKSA-N 1 1 452.530 3.656 50 5 JHBAMO O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccccc3)C[C@@H]12 ZINC000035894516 569723008 /nfs/dbraw/zinc/72/30/08/569723008.db2.gz DTPBLVIVJKMDQV-ZCYQVOJMSA-N 1 1 476.602 3.878 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248273902 570077478 /nfs/dbraw/zinc/07/74/78/570077478.db2.gz REYINSAEJLLHPS-LNRXMEIDSA-N 1 1 475.501 3.734 50 5 JHBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248273902 570077479 /nfs/dbraw/zinc/07/74/79/570077479.db2.gz REYINSAEJLLHPS-LNRXMEIDSA-N 1 1 475.501 3.734 50 5 JHBAMO COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CC[N@@H+](Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026569563 556257141 /nfs/dbraw/zinc/25/71/41/556257141.db2.gz VXMOONUMYLCFJD-RDGATRHJSA-N 1 1 491.544 3.820 50 5 in-vitro JHBAMO COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019796087 556373927 /nfs/dbraw/zinc/37/39/27/556373927.db2.gz ZBBHBTPTTSWHBA-XMMPIXPASA-N 1 1 479.533 3.678 50 5 aggregator,fda JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@@H+]21 ZINC000013626087 555539307 /nfs/dbraw/zinc/53/93/07/555539307.db2.gz MMQCHVJDLRHDRN-QRXMYIDTSA-N 1 1 484.512 3.907 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@H+]21 ZINC000013626087 555539309 /nfs/dbraw/zinc/53/93/09/555539309.db2.gz MMQCHVJDLRHDRN-QRXMYIDTSA-N 1 1 484.512 3.907 50 5 JHBAMO C[C@@H]1C[C@H](C)C[N@@H+](Cc2csc(NC(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)n2)C1 ZINC000022325207 555922047 /nfs/dbraw/zinc/92/20/47/555922047.db2.gz NSHQDCSJWODIIF-GASCZTMLSA-N 1 1 473.555 3.856 50 5 JHBAMO C[C@@H]1C[C@H](C)C[N@H+](Cc2csc(NC(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)n2)C1 ZINC000022325207 555922048 /nfs/dbraw/zinc/92/20/48/555922048.db2.gz NSHQDCSJWODIIF-GASCZTMLSA-N 1 1 473.555 3.856 50 5 JHBAMO O=C(C[N@H+]1CCCN([C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)CC1)N1CCCC1 ZINC000024757652 556150952 /nfs/dbraw/zinc/15/09/52/556150952.db2.gz LEIHSQCPZRTCTH-XMMPIXPASA-N 1 1 499.999 3.558 50 5 JHBAMO O=C(C[N@@H+]1CCCN([C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)CC1)N1CCCC1 ZINC000024757652 556150955 /nfs/dbraw/zinc/15/09/55/556150955.db2.gz LEIHSQCPZRTCTH-XMMPIXPASA-N 1 1 499.999 3.558 50 5 JHBAMO O=C(CC[NH+]1CCN(Cc2csc(-c3ccccc3)n2)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000032903208 556529742 /nfs/dbraw/zinc/52/97/42/556529742.db2.gz MXWCFPDSNMIQIL-UHFFFAOYSA-N 1 1 451.552 3.865 50 5 JHBAMO COCCN(C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000034740362 569655439 /nfs/dbraw/zinc/65/54/39/569655439.db2.gz AMOOICGZBQAIBW-LADGPHEKSA-N 1 1 469.582 3.950 50 5 JHBAMO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034786963 569659502 /nfs/dbraw/zinc/65/95/02/569659502.db2.gz LZHVDWOHAANDQR-RUZDIDTESA-N 1 1 490.585 3.588 50 5 JHBAMO O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034786963 569659503 /nfs/dbraw/zinc/65/95/03/569659503.db2.gz LZHVDWOHAANDQR-RUZDIDTESA-N 1 1 490.585 3.588 50 5 JHBAMO C[C@@H]1CC[C@H](C)[N@@H+]1[C@@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1 ZINC000040149308 569818831 /nfs/dbraw/zinc/81/88/31/569818831.db2.gz XZYJFTCOIUPDHU-CEXWTWQISA-N 1 1 450.605 3.611 50 5 JHBAMO O=C(CC[NH+]1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000040156930 569821272 /nfs/dbraw/zinc/82/12/72/569821272.db2.gz FHMMGSJCAVKJJU-UHFFFAOYSA-N 1 1 495.540 3.656 50 5 JHBAMO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@@H]1[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000106531759 569854307 /nfs/dbraw/zinc/85/43/07/569854307.db2.gz CIVOIZBTNPSQGP-ISKFKSNPSA-N 1 1 464.566 3.701 50 5 JHBAMO O=C(NCC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000106606213 569854378 /nfs/dbraw/zinc/85/43/78/569854378.db2.gz ARYUPWCNNZPFLO-JTHBVZDNSA-N 1 1 454.958 3.638 50 5 JHBAMO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000096457219 130086020 /nfs/dbraw/zinc/08/60/20/130086020.db2.gz BKYBYWAMZMEHIU-LADGPHEKSA-N 1 1 454.546 3.759 50 5 JHBAMO O=C(NCCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035870396 569718374 /nfs/dbraw/zinc/71/83/74/569718374.db2.gz QHKGQXMNXMHBNF-XNMGPUDCSA-N 1 1 488.563 3.956 50 5 JHBAMO O=C(NCCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035870397 569718380 /nfs/dbraw/zinc/71/83/80/569718380.db2.gz QHKGQXMNXMHBNF-AHKZPQOWSA-N 1 1 488.563 3.956 50 5 JHBAMO CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894710 569723076 /nfs/dbraw/zinc/72/30/76/569723076.db2.gz VQUZJPOQIZJRFT-FYYLOGMGSA-N 1 1 456.974 3.884 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000230067800 570044422 /nfs/dbraw/zinc/04/44/22/570044422.db2.gz SDLRNEKMDVIMAG-LNEBKTTKSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000230067800 570044423 /nfs/dbraw/zinc/04/44/23/570044423.db2.gz SDLRNEKMDVIMAG-LNEBKTTKSA-N 1 1 454.486 3.898 50 5 JHBAMO CCOC(=O)C1=C(C[NH+]2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286251 520510879 /nfs/dbraw/zinc/51/08/79/520510879.db2.gz HHBOWTKRNVETCN-XMMPIXPASA-N 1 1 478.549 3.721 50 5 JHBAMO Cc1cccc2oc3cc(NCCC[N@@H+](C)CCO)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009462114 555230918 /nfs/dbraw/zinc/23/09/18/555230918.db2.gz FTOGEAMRVWXYEE-UHFFFAOYSA-N 1 1 457.530 3.975 50 5 JHBAMO COC(=O)c1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc([N+](=O)[O-])c1 ZINC000025330233 556209538 /nfs/dbraw/zinc/20/95/38/556209538.db2.gz IRBPNKZBYFFMOH-UHFFFAOYSA-N 1 1 459.502 3.929 50 5 JHBAMO O=[N+]([O-])c1ccccc1C[NH+]1CCN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC1 ZINC000034675375 569641198 /nfs/dbraw/zinc/64/11/98/569641198.db2.gz VHCDPJHAXPFOQK-UHFFFAOYSA-N 1 1 455.478 3.768 50 5 JHBAMO CCOC(=O)C1=C(C[NH+]2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286253 569683864 /nfs/dbraw/zinc/68/38/64/569683864.db2.gz HHBOWTKRNVETCN-DEOSSOPVSA-N 1 1 478.549 3.721 50 5 JHBAMO O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@H]12 ZINC000035871025 569718477 /nfs/dbraw/zinc/71/84/77/569718477.db2.gz XDVBUQZPVWDLFD-ISKFKSNPSA-N 1 1 452.530 3.656 50 5 JHBAMO O=C(c1ccncc1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000036330178 569763441 /nfs/dbraw/zinc/76/34/41/569763441.db2.gz UAADHONVUAJZAA-ZGXDEKTJSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1ccncc1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000036330178 569763442 /nfs/dbraw/zinc/76/34/42/569763442.db2.gz UAADHONVUAJZAA-ZGXDEKTJSA-N 1 1 454.486 3.898 50 5 JHBAMO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000096457218 130085992 /nfs/dbraw/zinc/08/59/92/130085992.db2.gz BKYBYWAMZMEHIU-ISKFKSNPSA-N 1 1 454.546 3.759 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCC[N@@H+]21 ZINC000013626093 555539641 /nfs/dbraw/zinc/53/96/41/555539641.db2.gz MMQCHVJDLRHDRN-PSELDJGJSA-N 1 1 484.512 3.907 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCC[N@H+]21 ZINC000013626093 555539644 /nfs/dbraw/zinc/53/96/44/555539644.db2.gz MMQCHVJDLRHDRN-PSELDJGJSA-N 1 1 484.512 3.907 50 5 JHBAMO O=C(NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022908249 555965208 /nfs/dbraw/zinc/96/52/08/555965208.db2.gz HVSWLNIOLURUJH-HXUWFJFHSA-N 1 1 450.520 3.511 50 5 JHBAMO O=C(NC[C@H](c1cccs1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022908249 555965209 /nfs/dbraw/zinc/96/52/09/555965209.db2.gz HVSWLNIOLURUJH-HXUWFJFHSA-N 1 1 450.520 3.511 50 5 JHBAMO Cc1ccc(C(=O)NCC[NH+]2CCCC2)c(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000034725528 569652847 /nfs/dbraw/zinc/65/28/47/569652847.db2.gz QCXAYXUPWHZVBG-UHFFFAOYSA-N 1 1 451.571 3.503 50 5 JHBAMO O=C(NCC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169678725 569869282 /nfs/dbraw/zinc/86/92/82/569869282.db2.gz ARYUPWCNNZPFLO-GGAORHGYSA-N 1 1 454.958 3.638 50 5 JHBAMO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681842 569870809 /nfs/dbraw/zinc/87/08/09/569870809.db2.gz BKYBYWAMZMEHIU-VWNXMTODSA-N 1 1 454.546 3.759 50 5 JHBAMO Cc1[nH+]c2n(c1CCNc1ccc(S(=O)(=O)N3CCCCCC3)cc1[N+](=O)[O-])CCCC2 ZINC000048354926 527186084 /nfs/dbraw/zinc/18/60/84/527186084.db2.gz PNPNDDHTXDZFCS-UHFFFAOYSA-N 1 1 461.588 3.655 50 5 JHBAMO O=[N+]([O-])c1ccc(-c2noc([C@H](Cc3ccccc3)[NH2+]C[C@H](O)COc3ccccc3)n2)cc1 ZINC000036155088 527344098 /nfs/dbraw/zinc/34/40/98/527344098.db2.gz OROCAKIWSKKCDK-GMAHTHKFSA-N 1 1 460.490 3.958 50 5 JHBAMO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000009647489 555361213 /nfs/dbraw/zinc/36/12/13/555361213.db2.gz KUNBTXHDZYVKOF-YLJYHZDGSA-N 1 1 459.572 3.565 50 5 JHBAMO C[NH+](C)Cc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000024811729 556156202 /nfs/dbraw/zinc/15/62/02/556156202.db2.gz RSQJNVKEMGSRGE-UHFFFAOYSA-N 1 1 454.508 3.710 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCC[N@@H+]21 ZINC000035166378 569677047 /nfs/dbraw/zinc/67/70/47/569677047.db2.gz MMQCHVJDLRHDRN-CHQSNSNVSA-N 1 1 484.512 3.907 50 5 JHBAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCC[N@H+]21 ZINC000035166378 569677049 /nfs/dbraw/zinc/67/70/49/569677049.db2.gz MMQCHVJDLRHDRN-CHQSNSNVSA-N 1 1 484.512 3.907 50 5 JHBAMO Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)N3CCCC[C@H]3C)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036250282 569758214 /nfs/dbraw/zinc/75/82/14/569758214.db2.gz FKDUTDXCPGBHAI-XXBNENTESA-N 1 1 456.587 3.621 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000227250586 570040165 /nfs/dbraw/zinc/04/01/65/570040165.db2.gz UAADHONVUAJZAA-DUOVIKOCSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000227250586 570040166 /nfs/dbraw/zinc/04/01/66/570040166.db2.gz UAADHONVUAJZAA-DUOVIKOCSA-N 1 1 454.486 3.898 50 5 JHBAMO O=C(NCCC[NH+]1CCOCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000020664103 195197429 /nfs/dbraw/zinc/19/74/29/195197429.db2.gz FEMYVHLBJGJAMB-UHFFFAOYSA-N 1 1 480.384 3.961 50 5 JHBAMO O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000096564818 569741322 /nfs/dbraw/zinc/74/13/22/569741322.db2.gz ZIHBBTGJZCDGTM-UHFFFAOYSA-N 1 1 455.518 3.878 50 5 JHBAMO O=C(NCCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169677780 569868964 /nfs/dbraw/zinc/86/89/64/569868964.db2.gz QHKGQXMNXMHBNF-BDYUSTAISA-N 1 1 488.563 3.956 50 5 JHBAMO