smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(Cc2ccc(C(=O)NCc3ccc(C[N@@H+]4CCC[C@H](C)C4)cc3)cc2)c(C)c1[N+](=O)[O-] ZINC000058949042 195386617 /nfs/dbraw/zinc/38/66/17/195386617.db2.gz JHCPSRITAXNCLH-IBGZPJMESA-N 1 1 475.593 4.618 50 5 JJBAMO O=C(/C=C/c1cccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020522498 527627368 /nfs/dbraw/zinc/62/73/68/527627368.db2.gz HEDWEZLKHREXHS-MDZDMXLPSA-N 1 1 488.500 4.653 50 5 JJBAMO C[NH+](C)[C@H](CN[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1 ZINC000009492188 555271434 /nfs/dbraw/zinc/27/14/34/555271434.db2.gz HNFXULIAWRNTKV-DHIUTWEWSA-N 1 1 452.942 4.821 50 5 JJBAMO O=C(Nc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035894714 569723032 /nfs/dbraw/zinc/72/30/32/569723032.db2.gz YZRXQBPJRCVTGB-ZCYQVOJMSA-N 1 1 494.954 4.889 50 5 JJBAMO Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000037570563 569795794 /nfs/dbraw/zinc/79/57/94/569795794.db2.gz JRJYZXQRFOGSQW-UHFFFAOYSA-N 1 1 483.565 4.902 50 5 JJBAMO O=[N+]([O-])c1ccccc1-c1nnc2c3ccccc3nc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)n21 ZINC000103256558 569834081 /nfs/dbraw/zinc/83/40/81/569834081.db2.gz CHZPDIPRSMTWQD-UHFFFAOYSA-N 1 1 499.962 4.828 50 5 JJBAMO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000012855104 195157097 /nfs/dbraw/zinc/15/70/97/195157097.db2.gz KKINLUQWXSTNAP-UHFFFAOYSA-N 1 1 471.989 4.633 50 5 JJBAMO COC(=O)c1c2c(sc1NC(=O)c1cc3c(ccc4ccccc43)oc1=O)C[N@H+](C(C)C)CC2 ZINC000009369224 555132918 /nfs/dbraw/zinc/13/29/18/555132918.db2.gz DHULXMCOYVYGQY-UHFFFAOYSA-N 1 1 476.554 4.813 50 5 JJBAMO COC(=O)c1c2c(sc1NC(=O)c1cc3c(ccc4ccccc43)oc1=O)C[N@@H+](C(C)C)CC2 ZINC000009369224 555132922 /nfs/dbraw/zinc/13/29/22/555132922.db2.gz DHULXMCOYVYGQY-UHFFFAOYSA-N 1 1 476.554 4.813 50 5 JJBAMO C[NH+](C)[C@H](CN[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1 ZINC000012565970 556063523 /nfs/dbraw/zinc/06/35/23/556063523.db2.gz PIDSRHNJSNUDBH-DHIUTWEWSA-N 1 1 497.393 4.930 50 5 JJBAMO Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000034678787 569642621 /nfs/dbraw/zinc/64/26/21/569642621.db2.gz SURXPRSJGWLLSV-UHFFFAOYSA-N 1 1 483.565 4.902 50 5 JJBAMO CCOCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844930 569715620 /nfs/dbraw/zinc/71/56/20/569715620.db2.gz ZVVKDJFBCHXYEY-UHFFFAOYSA-N 1 1 493.604 4.996 50 5 JJBAMO CCOCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844930 569715621 /nfs/dbraw/zinc/71/56/21/569715621.db2.gz ZVVKDJFBCHXYEY-UHFFFAOYSA-N 1 1 493.604 4.996 50 5 JJBAMO C[NH+](C)[C@@H](CN[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1 ZINC000012565971 556063580 /nfs/dbraw/zinc/06/35/80/556063580.db2.gz PIDSRHNJSNUDBH-GOTSBHOMSA-N 1 1 497.393 4.930 50 5 JJBAMO Cc1ccc(N(C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034675664 569641180 /nfs/dbraw/zinc/64/11/80/569641180.db2.gz NJNJVDWKFTZIMN-UHFFFAOYSA-N 1 1 465.575 4.763 50 5 JJBAMO COc1cccc([C@@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]2C[N@H+]2CCc3ccccc3C2)c1 ZINC000034698619 569647860 /nfs/dbraw/zinc/64/78/60/569647860.db2.gz QVJWKMSGMXTNPA-SQHAQQRYSA-N 1 1 471.557 4.518 50 5 JJBAMO Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN2CCN(c3ccccc3)CC2)cc1 ZINC000245280325 570061714 /nfs/dbraw/zinc/06/17/14/570061714.db2.gz MVFIAMXODJOTNK-IAPPQJPRSA-N 1 1 470.617 4.941 50 5 JJBAMO Cc1ccc([C@@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000245280325 570061716 /nfs/dbraw/zinc/06/17/16/570061716.db2.gz MVFIAMXODJOTNK-IAPPQJPRSA-N 1 1 470.617 4.941 50 5 JJBAMO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1 ZINC000016319799 521699357 /nfs/dbraw/zinc/69/93/57/521699357.db2.gz RBLKKCJTNZPCFH-UHFFFAOYSA-N 1 1 454.914 4.902 50 5 JJBAMO O=C(CSCc1ccc([N+](=O)[O-])cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000015821508 556009916 /nfs/dbraw/zinc/00/99/16/556009916.db2.gz IPZLUQDDKHIDSD-UHFFFAOYSA-N 1 1 461.587 4.762 50 5 JJBAMO O=[N+]([O-])c1cc(CN2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cs1 ZINC000023336638 556046758 /nfs/dbraw/zinc/04/67/58/556046758.db2.gz FPZUJKIDYZMHJG-XMMPIXPASA-N 1 1 473.545 4.858 50 5 JJBAMO C[N@@H+](CCCNC(=O)c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)Cc1ccccc1 ZINC000020618195 195189820 /nfs/dbraw/zinc/18/98/20/195189820.db2.gz CCDZHUOUJBLQOG-UHFFFAOYSA-N 1 1 455.587 4.576 50 5 JJBAMO CC(C)n1c(C[NH+]2CCCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000046007472 519920626 /nfs/dbraw/zinc/92/06/26/519920626.db2.gz IMGGQOUWCHPBLA-UHFFFAOYSA-N 1 1 451.527 4.529 50 5 JJBAMO COc1cccc(N(C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000034675672 569641064 /nfs/dbraw/zinc/64/10/64/569641064.db2.gz AXFATALQSZPYCP-UHFFFAOYSA-N 1 1 495.601 4.772 50 5 JJBAMO Cc1ccc(N(C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034678788 569642573 /nfs/dbraw/zinc/64/25/73/569642573.db2.gz FZTYWJLMQOSBPA-UHFFFAOYSA-N 1 1 465.575 4.763 50 5 JJBAMO Cc1ccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000037571134 569795849 /nfs/dbraw/zinc/79/58/49/569795849.db2.gz NCQYOWLGMHBRQI-UHFFFAOYSA-N 1 1 483.565 4.902 50 5 JJBAMO O=[N+]([O-])c1cccc(C[NH+]2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)CC2)c1 ZINC000037572247 569795869 /nfs/dbraw/zinc/79/58/69/569795869.db2.gz LJIDTSVBPNKIBB-UHFFFAOYSA-N 1 1 469.538 4.594 50 5 JJBAMO CC(C)C(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096288342 130032240 /nfs/dbraw/zinc/03/22/40/130032240.db2.gz TZKQLBLRCFGWKF-UHFFFAOYSA-N 1 1 483.572 4.877 50 5 JJBAMO CC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096288684 130033301 /nfs/dbraw/zinc/03/33/01/130033301.db2.gz VEHPQEJSNDYSGE-UHFFFAOYSA-N 1 1 489.963 4.894 50 5 JJBAMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000012860444 556119300 /nfs/dbraw/zinc/11/93/00/556119300.db2.gz SOTMZPMUCOBNFX-UHFFFAOYSA-N 1 1 471.989 4.633 50 5 JJBAMO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F ZINC000040146820 569818253 /nfs/dbraw/zinc/81/82/53/569818253.db2.gz DXFCCIXVOVCJHD-UHFFFAOYSA-N 1 1 481.549 4.647 50 5 JJBAMO COc1ccccc1[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1CN(C(=O)C(C)C)C(C)C ZINC000096281801 130028805 /nfs/dbraw/zinc/02/88/05/130028805.db2.gz ZVSUFAZBBWIRMN-GMAHTHKFSA-N 1 1 453.583 4.712 50 5 JJBAMO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccccc1)[NH+](C)C ZINC000002626307 554249817 /nfs/dbraw/zinc/24/98/17/554249817.db2.gz CXHNVWCFKNDAOJ-KRWDZBQOSA-N 1 1 474.974 4.572 50 5 JJBAMO C[NH+](C)[C@H](CN[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1 ZINC000009492186 555271475 /nfs/dbraw/zinc/27/14/75/555271475.db2.gz HNFXULIAWRNTKV-PKTZIBPZSA-N 1 1 452.942 4.821 50 5 JJBAMO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013140330 555337071 /nfs/dbraw/zinc/33/70/71/555337071.db2.gz RXNRGZURASBQFP-UKILVPOCSA-N 1 1 479.558 4.692 50 5 JJBAMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000013152871 555359162 /nfs/dbraw/zinc/35/91/62/555359162.db2.gz BFDAXHTWZJDNSU-UHFFFAOYSA-N 1 1 454.914 4.902 50 5 JJBAMO Cc1ccc(-c2noc(-c3ccc(N4CC[NH+](Cc5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000015833779 556018694 /nfs/dbraw/zinc/01/86/94/556018694.db2.gz BBLVXJCTMUDBDX-UHFFFAOYSA-N 1 1 455.518 4.942 50 5 JJBAMO Cc1csc(Sc2ccc(C(=O)N3CCC[N@H+](Cc4ccc(F)cc4)CC3)cc2[N+](=O)[O-])n1 ZINC000024830158 556157821 /nfs/dbraw/zinc/15/78/21/556157821.db2.gz NHZABICBTRXVND-UHFFFAOYSA-N 1 1 486.594 4.998 50 5 JJBAMO Cc1csc(Sc2ccc(C(=O)N3CCC[N@@H+](Cc4ccc(F)cc4)CC3)cc2[N+](=O)[O-])n1 ZINC000024830158 556157823 /nfs/dbraw/zinc/15/78/23/556157823.db2.gz NHZABICBTRXVND-UHFFFAOYSA-N 1 1 486.594 4.998 50 5 JJBAMO O=C(Nc1ccc(Cl)cc1)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000055202078 569591263 /nfs/dbraw/zinc/59/12/63/569591263.db2.gz RHLBZXMMPSGVBP-UHFFFAOYSA-N 1 1 450.926 4.823 50 5 JJBAMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000055526925 569592132 /nfs/dbraw/zinc/59/21/32/569592132.db2.gz YKGNWHKNDIJPHI-UHFFFAOYSA-N 1 1 450.926 4.823 50 5 JJBAMO O=C(Nc1ccc(N2CCC[N@H+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)Nc1ccc(F)cc1F ZINC000034682101 569643764 /nfs/dbraw/zinc/64/37/64/569643764.db2.gz SYUSRTAMOGDEMD-UHFFFAOYSA-N 1 1 482.491 4.624 50 5 JJBAMO C[NH+](C)[C@@H](CN[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1 ZINC000009492187 555271468 /nfs/dbraw/zinc/27/14/68/555271468.db2.gz HNFXULIAWRNTKV-XZOQPEGZSA-N 1 1 452.942 4.821 50 5 JJBAMO C[NH+](C)[C@H](CN[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1 ZINC000012565972 556063657 /nfs/dbraw/zinc/06/36/57/556063657.db2.gz PIDSRHNJSNUDBH-PKTZIBPZSA-N 1 1 497.393 4.930 50 5 JJBAMO COc1cccc(N(C(=O)c2cccs2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)c1 ZINC000034675657 569641190 /nfs/dbraw/zinc/64/11/90/569641190.db2.gz VKOWNGJHRLJAJH-UHFFFAOYSA-N 1 1 451.548 4.976 50 5 JJBAMO Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000034675674 569641283 /nfs/dbraw/zinc/64/12/83/569641283.db2.gz VSPCKENKKGWDAP-UHFFFAOYSA-N 1 1 465.575 4.763 50 5 JJBAMO COc1cccc([C@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]2C[N@H+]2CCc3ccccc3C2)c1 ZINC000034698618 569647850 /nfs/dbraw/zinc/64/78/50/569647850.db2.gz QVJWKMSGMXTNPA-RPLLCQBOSA-N 1 1 471.557 4.518 50 5 JJBAMO O=C(c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000002959552 194181047 /nfs/dbraw/zinc/18/10/47/194181047.db2.gz OHFZTKPLOLQGQN-UHFFFAOYSA-N 1 1 453.571 4.656 50 5 JJBAMO C[NH+](C)[C@@H](CN[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1 ZINC000012631142 195063377 /nfs/dbraw/zinc/06/33/77/195063377.db2.gz HNFXULIAWRNTKV-GOTSBHOMSA-N 1 1 452.942 4.821 50 5 JJBAMO CCOc1cc(C[N@H+](CC)Cc2ccc(C(N)=O)cc2[N+](=O)[O-])ccc1OCc1cccs1 ZINC000057380611 569599503 /nfs/dbraw/zinc/59/95/03/569599503.db2.gz MBRWIFMCZBHUSN-UHFFFAOYSA-N 1 1 469.563 4.755 50 5 JJBAMO CCOc1cc(C[N@@H+](CC)Cc2ccc(C(N)=O)cc2[N+](=O)[O-])ccc1OCc1cccs1 ZINC000057380611 569599504 /nfs/dbraw/zinc/59/95/04/569599504.db2.gz MBRWIFMCZBHUSN-UHFFFAOYSA-N 1 1 469.563 4.755 50 5 JJBAMO COc1ccc(C(=O)N(c2ccc(OC)cc2)C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000037559625 569795588 /nfs/dbraw/zinc/79/55/88/569795588.db2.gz KUBWYVQHLNORNV-UHFFFAOYSA-N 1 1 475.545 4.923 50 5 JJBAMO O=[N+]([O-])c1cccc(C[NH+]2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000037570706 569795959 /nfs/dbraw/zinc/79/59/59/569795959.db2.gz LKBZNCIITHHXJI-UHFFFAOYSA-N 1 1 469.538 4.594 50 5 JJBAMO Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN2CCN(c3ccccc3)CC2)cc1 ZINC000245280327 570061741 /nfs/dbraw/zinc/06/17/41/570061741.db2.gz MVFIAMXODJOTNK-IXCJQBJRSA-N 1 1 470.617 4.941 50 5 JJBAMO Cc1ccc([C@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000245280327 570061742 /nfs/dbraw/zinc/06/17/42/570061742.db2.gz MVFIAMXODJOTNK-IXCJQBJRSA-N 1 1 470.617 4.941 50 5 JJBAMO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(C)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096293685 130047740 /nfs/dbraw/zinc/04/77/40/130047740.db2.gz MWPAGKXLGQWVJC-UHFFFAOYSA-N 1 1 483.572 4.939 50 5 JJBAMO CCCCC(=O)Oc1cn(CC[NH+]2CCOCC2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000020403674 519916506 /nfs/dbraw/zinc/91/65/06/519916506.db2.gz NJEOBRMWWRFFSS-UHFFFAOYSA-N 1 1 477.609 4.608 50 5 JJBAMO CSc1ccc(C(=O)N2CCC[N@H+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-] ZINC000010636134 555730114 /nfs/dbraw/zinc/73/01/14/555730114.db2.gz DCZNTIADNNRECD-UHFFFAOYSA-N 1 1 453.486 4.684 50 5 JJBAMO CSc1ccc(C(=O)N2CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-] ZINC000010636134 555730116 /nfs/dbraw/zinc/73/01/16/555730116.db2.gz DCZNTIADNNRECD-UHFFFAOYSA-N 1 1 453.486 4.684 50 5 JJBAMO O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000055526913 569591970 /nfs/dbraw/zinc/59/19/70/569591970.db2.gz UIMYYQAJOIYKII-UHFFFAOYSA-N 1 1 480.952 4.588 50 5 JJBAMO O=[N+]([O-])c1ccc(C[NH+]2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000034678785 569642534 /nfs/dbraw/zinc/64/25/34/569642534.db2.gz UQIZETKKLBGGRL-UHFFFAOYSA-N 1 1 487.528 4.733 50 5 JJBAMO COc1cccc(N(C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000037570548 569795742 /nfs/dbraw/zinc/79/57/42/569795742.db2.gz CKWXQFTVNVCQLH-UHFFFAOYSA-N 1 1 495.601 4.772 50 5 JJBAMO CCOc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-] ZINC000012858892 195158790 /nfs/dbraw/zinc/15/87/90/195158790.db2.gz GRDGILFQUOLSQN-UHFFFAOYSA-N 1 1 478.524 4.707 50 5 JJBAMO C[N@@H+](Cc1ccccc1NCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2)C1CCCCC1 ZINC000012539775 556013141 /nfs/dbraw/zinc/01/31/41/556013141.db2.gz CYEVHVCUCHJCKF-UHFFFAOYSA-N 1 1 468.554 4.571 50 5 JJBAMO O=[N+]([O-])c1cc(CN2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cs1 ZINC000023336637 556046909 /nfs/dbraw/zinc/04/69/09/556046909.db2.gz FPZUJKIDYZMHJG-DEOSSOPVSA-N 1 1 473.545 4.858 50 5 JJBAMO CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1 ZINC000015947037 556084265 /nfs/dbraw/zinc/08/42/65/556084265.db2.gz MKWLSRKFINRYDL-INIZCTEOSA-N 1 1 451.346 4.614 50 5 JJBAMO Cc1sc2nc3c4ccccc4c(NCc4ccccc4C[NH+]4CCOCC4)nn3c(=O)c2c1C ZINC000023983011 556110694 /nfs/dbraw/zinc/11/06/94/556110694.db2.gz XDYHPXOKJLCFIR-UHFFFAOYSA-N 1 1 485.613 4.519 50 5 JJBAMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000057251190 569594993 /nfs/dbraw/zinc/59/49/93/569594993.db2.gz OQJJHIFTEWWMJC-UHFFFAOYSA-N 1 1 468.916 4.962 50 5 JJBAMO COc1cccc([C@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]2C[N@H+]2CCc3ccccc3C2)c1 ZINC000034698620 569647836 /nfs/dbraw/zinc/64/78/36/569647836.db2.gz QVJWKMSGMXTNPA-SHQCIBLASA-N 1 1 471.557 4.518 50 5 JJBAMO Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN2CCN(c3ccccc3)CC2)cc1 ZINC000034723371 569652500 /nfs/dbraw/zinc/65/25/00/569652500.db2.gz MVFIAMXODJOTNK-XTEPFMGCSA-N 1 1 470.617 4.941 50 5 JJBAMO Cc1ccc([C@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000034723371 569652502 /nfs/dbraw/zinc/65/25/02/569652502.db2.gz MVFIAMXODJOTNK-XTEPFMGCSA-N 1 1 470.617 4.941 50 5 JJBAMO CC[N@@H+]1CCc2c(c(CN(CC3CC3)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nn2-c2ccccc2)C1 ZINC000034762240 569657924 /nfs/dbraw/zinc/65/79/24/569657924.db2.gz YVIPQTZGQFDVOM-UHFFFAOYSA-N 1 1 473.577 4.519 50 5 JJBAMO CC[N@H+]1CCc2c(c(CN(CC3CC3)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nn2-c2ccccc2)C1 ZINC000034762240 569657926 /nfs/dbraw/zinc/65/79/26/569657926.db2.gz YVIPQTZGQFDVOM-UHFFFAOYSA-N 1 1 473.577 4.519 50 5 JJBAMO COc1ccccc1[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)C(C)C)C(C)C ZINC000096281802 130028857 /nfs/dbraw/zinc/02/88/57/130028857.db2.gz ZVSUFAZBBWIRMN-GGAORHGYSA-N 1 1 453.583 4.712 50 5 JJBAMO COc1cc([N+](=O)[O-])ccc1NC(=S)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000016360969 522981789 /nfs/dbraw/zinc/98/17/89/522981789.db2.gz ILBKASIZJHYHQN-UHFFFAOYSA-N 1 1 462.575 4.707 50 5 JJBAMO O=[N+]([O-])c1ccc(C[NH+]2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000034678781 527348531 /nfs/dbraw/zinc/34/85/31/527348531.db2.gz PWODRFIWAFYBOT-UHFFFAOYSA-N 1 1 469.538 4.594 50 5 JJBAMO O=C(/C=C\c1cccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013810178 555625137 /nfs/dbraw/zinc/62/51/37/555625137.db2.gz HEDWEZLKHREXHS-KTKRTIGZSA-N 1 1 488.500 4.653 50 5 JJBAMO Cc1ccccc1-c1noc(-c2ccc(N3CC[NH+](Cc4ccccc4)CC3)c([N+](=O)[O-])c2)n1 ZINC000015833758 556018715 /nfs/dbraw/zinc/01/87/15/556018715.db2.gz XKBVSAHDLCDYTQ-UHFFFAOYSA-N 1 1 455.518 4.942 50 5 JJBAMO COc1cccc([C@@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]2C[N@H+]2CCc3ccccc3C2)c1 ZINC000034698617 569647844 /nfs/dbraw/zinc/64/78/44/569647844.db2.gz QVJWKMSGMXTNPA-IGKIAQTJSA-N 1 1 471.557 4.518 50 5 JJBAMO COc1cccc(N(C(=O)c2cccs2)C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000037570520 569795689 /nfs/dbraw/zinc/79/56/89/569795689.db2.gz KMBSJNHPWPPYNZ-UHFFFAOYSA-N 1 1 451.548 4.976 50 5 JJBAMO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006174542 554514439 /nfs/dbraw/zinc/51/44/39/554514439.db2.gz RXNRGZURASBQFP-ZCYQVOJMSA-N 1 1 479.558 4.692 50 5 JJBAMO O=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[N@@H+](Cc2ccccc2)CC1 ZINC000011740461 555807911 /nfs/dbraw/zinc/80/79/11/555807911.db2.gz NYKOQTHIHGNUAS-UHFFFAOYSA-N 1 1 490.526 4.565 50 5 JJBAMO Cc1cccc(-c2noc(-c3ccc(N4CC[NH+](Cc5ccccc5)CC4)c([N+](=O)[O-])c3)n2)c1 ZINC000015833767 556018746 /nfs/dbraw/zinc/01/87/46/556018746.db2.gz YWRRGCYTIHDDAU-UHFFFAOYSA-N 1 1 455.518 4.942 50 5 JJBAMO C[NH+](C)[C@@H](CN[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1 ZINC000012565969 556063643 /nfs/dbraw/zinc/06/36/43/556063643.db2.gz PIDSRHNJSNUDBH-XZOQPEGZSA-N 1 1 497.393 4.930 50 5 JJBAMO Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)c1 ZINC000034675679 569641259 /nfs/dbraw/zinc/64/12/59/569641259.db2.gz RVWNJKVSQXTZNE-UHFFFAOYSA-N 1 1 483.565 4.902 50 5 JJBAMO O=[N+]([O-])c1ccccc1C[NH+]1CCC(N(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000034675677 569641306 /nfs/dbraw/zinc/64/13/06/569641306.db2.gz FTEGWBIKWKHMPP-UHFFFAOYSA-N 1 1 487.528 4.733 50 5 JJBAMO Cc1ccccc1S(=O)(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000034678786 569642671 /nfs/dbraw/zinc/64/26/71/569642671.db2.gz QUUNEPMMXDUCDK-UHFFFAOYSA-N 1 1 483.565 4.902 50 5 JJBAMO O=C(Nc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000104919918 569847254 /nfs/dbraw/zinc/84/72/54/569847254.db2.gz YZRXQBPJRCVTGB-UKILVPOCSA-N 1 1 494.954 4.889 50 5 JJBAMO O=C(Nc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000104919915 569847281 /nfs/dbraw/zinc/84/72/81/569847281.db2.gz YZRXQBPJRCVTGB-ILBGXUMGSA-N 1 1 494.954 4.889 50 5 JJBAMO Cc1nn(Cc2ccc(C(=O)NCc3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)cc2)c(C)c1[N+](=O)[O-] ZINC000058949044 195386553 /nfs/dbraw/zinc/38/65/53/195386553.db2.gz JHCPSRITAXNCLH-LJQANCHMSA-N 1 1 475.593 4.618 50 5 JJBAMO Cc1ccc(N(C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000034675666 524889651 /nfs/dbraw/zinc/88/96/51/524889651.db2.gz HXQXTDUWWMWDMH-UHFFFAOYSA-N 1 1 483.565 4.902 50 5 JJBAMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000016361970 527226479 /nfs/dbraw/zinc/22/64/79/527226479.db2.gz UQBBPOAPQPVEIJ-UHFFFAOYSA-N 1 1 468.916 4.962 50 5 JJBAMO C[NH+]1CCN(c2nn3c(=O)c4c(-c5ccc(Cl)cc5)csc4nc3c3ccccc32)CC1 ZINC000000944640 553878725 /nfs/dbraw/zinc/87/87/25/553878725.db2.gz UUDUHNLKEINYGD-UHFFFAOYSA-N 1 1 461.978 4.530 50 5 JJBAMO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000036033875 563121867 /nfs/dbraw/zinc/12/18/67/563121867.db2.gz RXNRGZURASBQFP-NOZRDPDXSA-N 1 1 479.558 4.692 50 5 JJBAMO O=[N+]([O-])c1ccc(C[NH+]2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000034678783 569642522 /nfs/dbraw/zinc/64/25/22/569642522.db2.gz IGNAPZZBECWLSP-UHFFFAOYSA-N 1 1 469.538 4.594 50 5 JJBAMO COc1cccc(N(C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000034678795 569642604 /nfs/dbraw/zinc/64/26/04/569642604.db2.gz HWANLQXPWMKMTR-UHFFFAOYSA-N 1 1 495.601 4.772 50 5 JJBAMO O=C(Nc1ccc(N2CCC[N@H+](Cc3ccccc3[N+](=O)[O-])CC2)nc1)c1ccccc1C(F)(F)F ZINC000034681950 569643715 /nfs/dbraw/zinc/64/37/15/569643715.db2.gz VYPOAWJBAINSOJ-UHFFFAOYSA-N 1 1 499.493 4.973 50 5 JJBAMO Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN2CCN(c3ccccc3)CC2)cc1 ZINC000034723369 569652560 /nfs/dbraw/zinc/65/25/60/569652560.db2.gz MVFIAMXODJOTNK-XCZPVHLTSA-N 1 1 470.617 4.941 50 5 JJBAMO Cc1ccc([C@@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000034723369 569652561 /nfs/dbraw/zinc/65/25/61/569652561.db2.gz MVFIAMXODJOTNK-XCZPVHLTSA-N 1 1 470.617 4.941 50 5 JJBAMO COc1ccccc1[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)C(C)C)C(C)C ZINC000106681812 569854528 /nfs/dbraw/zinc/85/45/28/569854528.db2.gz ZVSUFAZBBWIRMN-FYYLOGMGSA-N 1 1 453.583 4.712 50 5 JJBAMO CC[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccccc1)[NH+](C)C ZINC000002626308 554249872 /nfs/dbraw/zinc/24/98/72/554249872.db2.gz CXHNVWCFKNDAOJ-QGZVFWFLSA-N 1 1 474.974 4.572 50 5 JJBAMO Cc1ccc(-c2csc3nc4c5ccccc5c(NCCC[NH+]5CCOCC5)nn4c(=O)c23)cc1 ZINC000019910722 555537498 /nfs/dbraw/zinc/53/74/98/555537498.db2.gz XLWKLZJJUBLVLS-UHFFFAOYSA-N 1 1 485.613 4.567 50 5 JJBAMO COc1ccc(-c2noc(-c3ccc(N4CC[NH+](Cc5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000015833798 556018685 /nfs/dbraw/zinc/01/86/85/556018685.db2.gz DJFZGSCCKLSAMN-UHFFFAOYSA-N 1 1 471.517 4.643 50 5 JJBAMO CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1 ZINC000015947039 556084455 /nfs/dbraw/zinc/08/44/55/556084455.db2.gz MKWLSRKFINRYDL-MRXNPFEDSA-N 1 1 451.346 4.614 50 5 JJBAMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000012860414 556119379 /nfs/dbraw/zinc/11/93/79/556119379.db2.gz HEHDDOKXGITOSS-UHFFFAOYSA-N 1 1 454.914 4.902 50 5 JJBAMO Cc1ccccc1S(=O)(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1 ZINC000034675678 569641279 /nfs/dbraw/zinc/64/12/79/569641279.db2.gz MESVCJUVUBHSMB-UHFFFAOYSA-N 1 1 483.565 4.902 50 5 JJBAMO Cc1ccc(N(C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000034678790 569642666 /nfs/dbraw/zinc/64/26/66/569642666.db2.gz PYZRCQSUXREDAD-UHFFFAOYSA-N 1 1 483.565 4.902 50 5 JJBAMO O=[N+]([O-])c1cccc(C[NH+]2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000037280058 569782493 /nfs/dbraw/zinc/78/24/93/569782493.db2.gz JEGMLPOOMPUQHY-UHFFFAOYSA-N 1 1 487.528 4.733 50 5 JJBAMO Cc1ccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000034678784 525514663 /nfs/dbraw/zinc/51/46/63/525514663.db2.gz ZEAYAFRWPPKJNY-UHFFFAOYSA-N 1 1 483.565 4.902 50 5 JJBAMO O=c1c([N+](=O)[O-])c(N2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000054290477 569589771 /nfs/dbraw/zinc/58/97/71/569589771.db2.gz SHEIURDAWMEWHQ-FMIVXFBMSA-N 1 1 466.541 4.734 50 5 JJBAMO O=C(c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000072328742 569702570 /nfs/dbraw/zinc/70/25/70/569702570.db2.gz DXAAXHBKPUYMGK-UHFFFAOYSA-N 1 1 467.529 4.532 50 5 JJBAMO COc1ccccc1[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1CN(C(=O)C(C)C)C(C)C ZINC000245330638 570066977 /nfs/dbraw/zinc/06/69/77/570066977.db2.gz ZVSUFAZBBWIRMN-JTHBVZDNSA-N 1 1 453.583 4.712 50 5 JJBAMO