smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCCC[C@H]1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21 ZINC000001490856 551682917 /nfs/dbraw/zinc/68/29/17/551682917.db2.gz ZUHIXXCLLBMBDW-INIZCTEOSA-N 1 0 503.340 4.869 50 5 in-vivo KJBARO O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1 ZINC000001820327 551708688 /nfs/dbraw/zinc/70/86/88/551708688.db2.gz PSSOPPPPRUZPPS-NDEPHWFRSA-N 1 0 531.634 4.853 50 5 KJBARO O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1 ZINC000001820328 551708702 /nfs/dbraw/zinc/70/87/02/551708702.db2.gz PSSOPPPPRUZPPS-MUUNZHRXSA-N 1 0 531.634 4.853 50 5 KJBARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000002763894 552183313 /nfs/dbraw/zinc/18/33/13/552183313.db2.gz PPUWVBMKJHEGRY-UHFFFAOYSA-N 1 0 540.422 4.546 50 5 KJBARO O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008399019 553000359 /nfs/dbraw/zinc/00/03/59/553000359.db2.gz VCJCQOPYOAJLKY-UHFFFAOYSA-N 1 0 524.621 4.758 50 5 KJBARO Cc1ccc2[nH]c3c(cc(NCCC[NH+]4CCC5(CC4)OCCO5)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000008744498 553134192 /nfs/dbraw/zinc/13/41/92/553134192.db2.gz MISSNEWXCNJYFM-UHFFFAOYSA-N 1 0 525.605 4.890 50 5 KJBARO O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCC[NH+]3CCC4(CC3)OCCO4)c12 ZINC000009016117 553200791 /nfs/dbraw/zinc/20/07/91/553200791.db2.gz NQVRFGMWLHFLND-UHFFFAOYSA-N 1 0 511.578 4.582 50 5 KJBARO C[N@@H+]1CCCC[C@@H]1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21 ZINC000013675390 553482648 /nfs/dbraw/zinc/48/26/48/553482648.db2.gz ZUHIXXCLLBMBDW-MRXNPFEDSA-N 1 0 503.340 4.869 50 5 in-vivo KJBARO CCOCCC[N@H+](C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000015935190 553542855 /nfs/dbraw/zinc/54/28/55/553542855.db2.gz OYTHWKBZYWEIRQ-UHFFFAOYSA-N 1 0 508.575 4.556 50 5 KJBARO CCOCCC[N@H+](C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015936396 553542780 /nfs/dbraw/zinc/54/27/80/553542780.db2.gz RIOGKYOCPOYRIL-UHFFFAOYSA-N 1 0 508.575 4.556 50 5 KJBARO C[NH+]1CCN(CCC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@H](C(C)(C)C)C3)CC1 ZINC000015946941 553544822 /nfs/dbraw/zinc/54/48/22/553544822.db2.gz ZKFCVUCBZHMYNA-SFHVURJKSA-N 1 0 527.691 4.636 50 5 KJBARO C[NH+]1CCN(CCC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@@H](C(C)(C)C)C3)CC1 ZINC000015946943 553544806 /nfs/dbraw/zinc/54/48/06/553544806.db2.gz ZKFCVUCBZHMYNA-GOSISDBHSA-N 1 0 527.691 4.636 50 5 KJBARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000016687777 553572698 /nfs/dbraw/zinc/57/26/98/553572698.db2.gz FIURJQXHUINJHT-UHFFFAOYSA-N 1 0 502.571 4.654 50 5 KJBARO C[NH+](C)CCCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2cc3c(cc2s1)OCCO3 ZINC000016913525 553583908 /nfs/dbraw/zinc/58/39/08/553583908.db2.gz UYHAXFPBMJDLEF-UHFFFAOYSA-N 1 0 515.591 4.926 50 5 KJBARO COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000033354087 553928424 /nfs/dbraw/zinc/92/84/24/553928424.db2.gz XVRULEPIBUOOMA-MHZLTWQESA-N 1 0 561.660 4.862 50 5 KJBARO COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000033354094 553928476 /nfs/dbraw/zinc/92/84/76/553928476.db2.gz XVRULEPIBUOOMA-HHHXNRCGSA-N 1 0 561.660 4.862 50 5 KJBARO O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000033354959 553932621 /nfs/dbraw/zinc/93/26/21/553932621.db2.gz UHLRSCJVZPJEMO-UHFFFAOYSA-N 1 0 571.703 4.581 50 5 KJBARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000033356053 553938535 /nfs/dbraw/zinc/93/85/35/553938535.db2.gz DCBHBMNYCJZMBS-UHFFFAOYSA-N 1 0 603.679 4.562 50 5 KJBARO O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000033356553 553942540 /nfs/dbraw/zinc/94/25/40/553942540.db2.gz HONVUCFNRPOLOT-UHFFFAOYSA-N 1 0 544.663 4.696 50 5 KJBARO CC[NH+]1CCN(c2c(CN(CC(C)C)C(=O)c3cccc([N+](=O)[O-])c3)c(C)nn2-c2ccccc2)CC1 ZINC000034814887 554011889 /nfs/dbraw/zinc/01/18/89/554011889.db2.gz RNEKJDJKYQBTMW-UHFFFAOYSA-N 1 0 504.635 4.529 50 5 KJBARO CC[NH+]1CCN(c2c(CN(CC(C)C)C(=O)c3cccc([N+](=O)[O-])c3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831325 554016872 /nfs/dbraw/zinc/01/68/72/554016872.db2.gz DELSZTWEFSQRBE-UHFFFAOYSA-N 1 0 522.625 4.668 50 5 KJBARO CC[NH+]1CCN(c2c(CN(C(=O)Nc3ccc([N+](=O)[O-])cc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831369 554017001 /nfs/dbraw/zinc/01/70/01/554017001.db2.gz HTXIZIXQALBKDG-UHFFFAOYSA-N 1 0 523.613 4.812 50 5 KJBARO CC[C@@H](C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034832086 554017718 /nfs/dbraw/zinc/01/77/18/554017718.db2.gz FGINDUAHZSYLOK-HXUWFJFHSA-N 1 0 522.625 4.811 50 5 KJBARO CC[C@H](C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034832089 554017694 /nfs/dbraw/zinc/01/76/94/554017694.db2.gz FGINDUAHZSYLOK-FQEVSTJZSA-N 1 0 522.625 4.811 50 5 KJBARO CC[NH+]1CCN(c2c(CN(CCC(C)C)C(=O)c3cccc([N+](=O)[O-])c3)c(C)nn2-c2ccccc2)CC1 ZINC000034832152 554017997 /nfs/dbraw/zinc/01/79/97/554017997.db2.gz NUMGVMSPDBIUIL-UHFFFAOYSA-N 1 0 518.662 4.919 50 5 KJBARO Cc1nn(-c2ccccc2)c(N2CC[NH+](C)CC2)c1CN(CCC(C)C)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034834623 554018778 /nfs/dbraw/zinc/01/87/78/554018778.db2.gz WFYBJVLZNYFLAT-UHFFFAOYSA-N 1 0 504.635 4.529 50 5 KJBARO CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034834940 554019275 /nfs/dbraw/zinc/01/92/75/554019275.db2.gz KEVGTAADHZBNLT-OAQYLSRUSA-N 1 0 504.635 4.672 50 5 KJBARO CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034834943 554019183 /nfs/dbraw/zinc/01/91/83/554019183.db2.gz KEVGTAADHZBNLT-NRFANRHFSA-N 1 0 504.635 4.672 50 5 KJBARO Cc1nn(-c2cccc(F)c2)c(N2CC[NH+](C(C)C)CC2)c1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)C ZINC000034835684 554020067 /nfs/dbraw/zinc/02/00/67/554020067.db2.gz BEPHYCXYFBOVDU-UHFFFAOYSA-N 1 0 522.625 4.809 50 5 KJBARO Cc1nn(-c2cccc(F)c2)c(N2CC[NH+](C(C)C)CC2)c1CN(C(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000034835687 554019939 /nfs/dbraw/zinc/01/99/39/554019939.db2.gz DPXVOFALBDZYSH-UHFFFAOYSA-N 1 0 522.625 4.809 50 5 KJBARO Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC[NH+]1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035774513 554073836 /nfs/dbraw/zinc/07/38/36/554073836.db2.gz IWVBYIVECMWCPG-UHFFFAOYSA-N 1 0 520.655 4.732 50 5 KJBARO C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12)c1ccccc1 ZINC000035870343 554085362 /nfs/dbraw/zinc/08/53/62/554085362.db2.gz JVYKJDJPCXURAV-DNKZPPIMSA-N 1 0 505.018 4.989 50 5 KJBARO C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12)c1ccccc1 ZINC000035870345 554085379 /nfs/dbraw/zinc/08/53/79/554085379.db2.gz JVYKJDJPCXURAV-YDOVEJIGSA-N 1 0 505.018 4.989 50 5 KJBARO O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870977 554085493 /nfs/dbraw/zinc/08/54/93/554085493.db2.gz VHQUWTYIVJNEKO-AOYPEHQESA-N 1 0 508.981 4.567 50 5 KJBARO O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870978 554085906 /nfs/dbraw/zinc/08/59/06/554085906.db2.gz VHQUWTYIVJNEKO-AZGAKELHSA-N 1 0 508.981 4.567 50 5 KJBARO COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(Cl)cc4)C[C@H]23)c1 ZINC000035870981 554085960 /nfs/dbraw/zinc/08/59/60/554085960.db2.gz TXIGGNIYIVMSMX-AOYPEHQESA-N 1 0 506.990 4.759 50 5 KJBARO COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(Cl)cc4)C[C@H]23)c1 ZINC000035870983 554085754 /nfs/dbraw/zinc/08/57/54/554085754.db2.gz TXIGGNIYIVMSMX-AZGAKELHSA-N 1 0 506.990 4.759 50 5 KJBARO O=C(NCc1ccccc1F)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870985 554085825 /nfs/dbraw/zinc/08/58/25/554085825.db2.gz PVOMUBHKJWMUAP-ZEQKJWHPSA-N 1 0 508.981 4.567 50 5 KJBARO O=C(NCc1ccccc1F)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870986 554085806 /nfs/dbraw/zinc/08/58/06/554085806.db2.gz PVOMUBHKJWMUAP-JYFHCDHNSA-N 1 0 508.981 4.567 50 5 KJBARO O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894722 554091732 /nfs/dbraw/zinc/09/17/32/554091732.db2.gz KVGZWPBYWGXOTB-AOYPEHQESA-N 1 0 508.981 4.567 50 5 KJBARO O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894724 554091754 /nfs/dbraw/zinc/09/17/54/554091754.db2.gz KVGZWPBYWGXOTB-AZGAKELHSA-N 1 0 508.981 4.567 50 5 KJBARO O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894728 554091815 /nfs/dbraw/zinc/09/18/15/554091815.db2.gz CBKKBYYAIZAZNW-ILBGXUMGSA-N 1 0 511.047 4.532 50 5 KJBARO O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894731 554091738 /nfs/dbraw/zinc/09/17/38/554091738.db2.gz CBKKBYYAIZAZNW-UKILVPOCSA-N 1 0 511.047 4.532 50 5 KJBARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000036340244 554219961 /nfs/dbraw/zinc/21/99/61/554219961.db2.gz HVCGERMMLFKUOU-MUUNZHRXSA-N 1 0 523.637 4.677 50 5 KJBARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000036340245 554219894 /nfs/dbraw/zinc/21/98/94/554219894.db2.gz HVCGERMMLFKUOU-NDEPHWFRSA-N 1 0 523.637 4.677 50 5 KJBARO Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NCC[NH+]3CCCC3)c2)cc1 ZINC000037280371 554233617 /nfs/dbraw/zinc/23/36/17/554233617.db2.gz DSLSDKKZFNAGEJ-UHFFFAOYSA-N 1 0 500.599 4.505 50 5 KJBARO O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)c2)CC1 ZINC000055552707 554351041 /nfs/dbraw/zinc/35/10/41/554351041.db2.gz PMDXLGCDVOUFFO-UHFFFAOYSA-N 1 0 520.033 4.533 50 5 KJBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000057222671 554352773 /nfs/dbraw/zinc/35/27/73/554352773.db2.gz AWMOWQDCFPUXNR-UHFFFAOYSA-N 1 0 508.962 4.609 50 5 KJBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000057222673 554352721 /nfs/dbraw/zinc/35/27/21/554352721.db2.gz JRWYJRLFSCGEDM-UHFFFAOYSA-N 1 0 508.962 4.609 50 5 KJBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000057222678 554352792 /nfs/dbraw/zinc/35/27/92/554352792.db2.gz ZHMBMSUDJUCCKC-UHFFFAOYSA-N 1 0 508.962 4.609 50 5 KJBARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000057222899 554353057 /nfs/dbraw/zinc/35/30/57/554353057.db2.gz XCUNCUAXFIENCL-UHFFFAOYSA-N 1 0 522.989 4.999 50 5 KJBARO O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)c2)CC1 ZINC000057233539 554353267 /nfs/dbraw/zinc/35/32/67/554353267.db2.gz BLYFLNXDRQEURG-UHFFFAOYSA-N 1 0 520.033 4.533 50 5 KJBARO Cc1cc(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2c3ccccc3oc(=O)c12 ZINC000096817183 553757450 /nfs/dbraw/zinc/75/74/50/553757450.db2.gz AONVOZHHRCILMU-UHFFFAOYSA-N 1 0 518.617 4.995 50 5 KJBARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)c1 ZINC000097945614 553773372 /nfs/dbraw/zinc/77/33/72/553773372.db2.gz BGBPHZQLVDBRGM-UHFFFAOYSA-N 1 0 532.597 4.745 50 5 KJBARO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100005148 554177789 /nfs/dbraw/zinc/17/77/89/554177789.db2.gz ANEBWFXPVPTEET-YTTGMZPUSA-N 1 0 610.711 4.953 50 5 aggregator,world KJBARO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100005150 554177794 /nfs/dbraw/zinc/17/77/94/554177794.db2.gz ANEBWFXPVPTEET-JGCGQSQUSA-N 1 0 610.711 4.953 50 5 aggregator,world KJBARO O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000100301989 554291675 /nfs/dbraw/zinc/29/16/75/554291675.db2.gz YGSBKPQITQKLMT-UHFFFAOYSA-N 1 0 590.533 4.735 50 5 KJBARO C[N+](C)(Cc1cc(=O)n2c(-c3ccccc3)csc2n1)Cc1cc(=O)n2c(-c3ccccc3)csc2n1 ZINC000100753079 554466762 /nfs/dbraw/zinc/46/67/62/554466762.db2.gz LBHXMVSUKBCYNP-UHFFFAOYSA-N 1 0 526.667 4.936 50 5 KJBARO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000101145322 554655909 /nfs/dbraw/zinc/65/59/09/554655909.db2.gz AWAVSSVWQXYSBA-KIHHCIJBSA-N 1 0 548.477 4.768 50 5 KJBARO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000101145326 554655881 /nfs/dbraw/zinc/65/58/81/554655881.db2.gz AWAVSSVWQXYSBA-KEZOAJOQSA-N 1 0 548.477 4.768 50 5 KJBARO CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCOCCOCC[NH3+])c-2cc1C ZINC000101149161 554656735 /nfs/dbraw/zinc/65/67/35/554656735.db2.gz WHQYBFIUOTWZOW-NUDFZHEQSA-N 1 0 544.696 4.896 50 5 KJBARO C[N@H+](CCCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)Cc1ccccc1 ZINC000101501502 554788734 /nfs/dbraw/zinc/78/87/34/554788734.db2.gz VSTOVGHKKJUCHA-UHFFFAOYSA-N 1 0 532.652 4.553 50 5 KJBARO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCC[NH+]3CCCCC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101739815 554833890 /nfs/dbraw/zinc/83/38/90/554833890.db2.gz YJVUYLFTLRQZLX-UHFFFAOYSA-N 1 0 540.665 4.501 50 5 KJBARO CC1CC[NH+](CCCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000102132460 554886623 /nfs/dbraw/zinc/88/66/23/554886623.db2.gz YGXOBLDFIUEJSP-UHFFFAOYSA-N 1 0 554.692 4.747 50 5 KJBARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000102254145 554904293 /nfs/dbraw/zinc/90/42/93/554904293.db2.gz IIENCAGXWKQWKV-KDYSTLNUSA-N 1 0 532.666 4.675 50 5 KJBARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000102254147 554904221 /nfs/dbraw/zinc/90/42/21/554904221.db2.gz IIENCAGXWKQWKV-IDISGSTGSA-N 1 0 532.666 4.675 50 5 KJBARO O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000103035561 555222602 /nfs/dbraw/zinc/22/26/02/555222602.db2.gz FKGHYQUKOALMGY-YTMVLYRLSA-N 1 0 579.623 4.826 50 5 KJBARO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000103040080 555224594 /nfs/dbraw/zinc/22/45/94/555224594.db2.gz KXAWJBRZRJIFMH-WINIVTDRSA-N 1 0 536.629 4.506 50 5 KJBARO C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000103040082 555224495 /nfs/dbraw/zinc/22/44/95/555224495.db2.gz KXAWJBRZRJIFMH-PPHZAIPVSA-N 1 0 536.629 4.506 50 5 KJBARO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103107553 555283817 /nfs/dbraw/zinc/28/38/17/555283817.db2.gz JTBHWLNGWAWPKR-CLYVBNDRSA-N 1 0 607.129 4.708 50 5 KJBARO C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103107556 555283875 /nfs/dbraw/zinc/28/38/75/555283875.db2.gz JTBHWLNGWAWPKR-MYUZEXMDSA-N 1 0 607.129 4.708 50 5 KJBARO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000103368751 555366225 /nfs/dbraw/zinc/36/62/25/555366225.db2.gz WOMSFYYZCUDQCB-WINIVTDRSA-N 1 0 536.629 4.506 50 5 KJBARO C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000103368754 555366191 /nfs/dbraw/zinc/36/61/91/555366191.db2.gz WOMSFYYZCUDQCB-PPHZAIPVSA-N 1 0 536.629 4.506 50 5 KJBARO Cc1ccc([C@@H]2c3ccsc3CC[N@H+]2CCC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)cc1 ZINC000103368895 555366159 /nfs/dbraw/zinc/36/61/59/555366159.db2.gz UQVKHRXQIAESIM-LYZGTLIUSA-N 1 0 532.666 4.675 50 5 KJBARO Cc1ccc([C@H]2c3ccsc3CC[N@H+]2CCC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)cc1 ZINC000103368898 555366217 /nfs/dbraw/zinc/36/62/17/555366217.db2.gz UQVKHRXQIAESIM-PIKZIKFNSA-N 1 0 532.666 4.675 50 5 KJBARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)C1 ZINC000103436057 555417946 /nfs/dbraw/zinc/41/79/46/555417946.db2.gz IUBLJRQSEXWRAE-LYZGTLIUSA-N 1 0 532.666 4.675 50 5 KJBARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)C1 ZINC000103436058 555418067 /nfs/dbraw/zinc/41/80/67/555418067.db2.gz IUBLJRQSEXWRAE-PIKZIKFNSA-N 1 0 532.666 4.675 50 5 KJBARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000103436103 555418012 /nfs/dbraw/zinc/41/80/12/555418012.db2.gz XKSZODOAFZAZMD-MUUNZHRXSA-N 1 0 532.666 4.677 50 5 KJBARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000103436106 555417969 /nfs/dbraw/zinc/41/79/69/555417969.db2.gz XKSZODOAFZAZMD-NDEPHWFRSA-N 1 0 532.666 4.677 50 5 KJBARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000103436118 555418023 /nfs/dbraw/zinc/41/80/23/555418023.db2.gz LLKTXIDCJHZJNB-MUUNZHRXSA-N 1 0 532.666 4.677 50 5 KJBARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000103436120 555418042 /nfs/dbraw/zinc/41/80/42/555418042.db2.gz LLKTXIDCJHZJNB-NDEPHWFRSA-N 1 0 532.666 4.677 50 5 KJBARO O=[N+]([O-])c1ccc(/C=c2\c(=C\c3ccc([N+](=O)[O-])cc3)sc3scc(-c4ccc([N+](=O)[O-])cc4)[n+]32)cc1 ZINC000104161651 571375635 /nfs/dbraw/zinc/37/56/35/571375635.db2.gz RHDGHPYQYKZPBW-WAABYBJHSA-N 1 0 531.551 4.598 50 5 KJBARO O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000104920744 571387968 /nfs/dbraw/zinc/38/79/68/571387968.db2.gz FKGHYQUKOALMGY-XRKRLSELSA-N 1 0 579.623 4.826 50 5 KJBARO O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000104920747 571387971 /nfs/dbraw/zinc/38/79/71/571387971.db2.gz FKGHYQUKOALMGY-LMSSTIIKSA-N 1 0 579.623 4.826 50 5 KJBARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000105060319 571390737 /nfs/dbraw/zinc/39/07/37/571390737.db2.gz IUBLJRQSEXWRAE-KMRXNPHXSA-N 1 0 532.666 4.675 50 5 KJBARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000105060734 571390815 /nfs/dbraw/zinc/39/08/15/571390815.db2.gz IIENCAGXWKQWKV-ZBLYBZFDSA-N 1 0 532.666 4.675 50 5 KJBARO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000105060778 571390821 /nfs/dbraw/zinc/39/08/21/571390821.db2.gz KXAWJBRZRJIFMH-XHCCPWGMSA-N 1 0 536.629 4.506 50 5 KJBARO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000105061857 571390991 /nfs/dbraw/zinc/39/09/91/571390991.db2.gz WOMSFYYZCUDQCB-XHCCPWGMSA-N 1 0 536.629 4.506 50 5 KJBARO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000105062176 571390937 /nfs/dbraw/zinc/39/09/37/571390937.db2.gz JTBHWLNGWAWPKR-DNOBIOAJSA-N 1 0 607.129 4.708 50 5 KJBARO CC(=O)Nc1ccc(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC[N@@H+](C)Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150455653 571504361 /nfs/dbraw/zinc/50/43/61/571504361.db2.gz MQRLCKHNDMTRNX-XIFFEERXSA-N 1 0 670.719 4.863 50 5 KJBARO CC(=O)Nc1ccc(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC[N@@H+](C)Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150455656 571504402 /nfs/dbraw/zinc/50/44/02/571504402.db2.gz MQRLCKHNDMTRNX-MGBGTMOVSA-N 1 0 670.719 4.863 50 5 KJBARO O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677102 571554515 /nfs/dbraw/zinc/55/45/15/571554515.db2.gz VHQUWTYIVJNEKO-RSXGOPAZSA-N 1 0 508.981 4.567 50 5 KJBARO O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677103 571554650 /nfs/dbraw/zinc/55/46/50/571554650.db2.gz VHQUWTYIVJNEKO-AHWVRZQESA-N 1 0 508.981 4.567 50 5 KJBARO O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000169677317 571554876 /nfs/dbraw/zinc/55/48/76/571554876.db2.gz FKGHYQUKOALMGY-PXJZQJOASA-N 1 0 579.623 4.826 50 5 KJBARO O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677502 571555188 /nfs/dbraw/zinc/55/51/88/571555188.db2.gz KVGZWPBYWGXOTB-RSXGOPAZSA-N 1 0 508.981 4.567 50 5 KJBARO O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677503 571555142 /nfs/dbraw/zinc/55/51/42/571555142.db2.gz KVGZWPBYWGXOTB-AHWVRZQESA-N 1 0 508.981 4.567 50 5 KJBARO O=C(NCc1ccccc1F)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677521 571555160 /nfs/dbraw/zinc/55/51/60/571555160.db2.gz PVOMUBHKJWMUAP-BVAGGSTKSA-N 1 0 508.981 4.567 50 5 KJBARO O=C(NCc1ccccc1F)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677522 571555105 /nfs/dbraw/zinc/55/51/05/571555105.db2.gz PVOMUBHKJWMUAP-OZXSUGGESA-N 1 0 508.981 4.567 50 5 KJBARO C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12)c1ccccc1 ZINC000169677765 571555357 /nfs/dbraw/zinc/55/53/57/571555357.db2.gz JVYKJDJPCXURAV-UYDITSSVSA-N 1 0 505.018 4.989 50 5 KJBARO C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12)c1ccccc1 ZINC000169677767 571555395 /nfs/dbraw/zinc/55/53/95/571555395.db2.gz JVYKJDJPCXURAV-BYGVMDBSSA-N 1 0 505.018 4.989 50 5 KJBARO O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169678432 571555761 /nfs/dbraw/zinc/55/57/61/571555761.db2.gz CBKKBYYAIZAZNW-NOZRDPDXSA-N 1 0 511.047 4.532 50 5 KJBARO O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169678433 571555826 /nfs/dbraw/zinc/55/58/26/571555826.db2.gz CBKKBYYAIZAZNW-ZCYQVOJMSA-N 1 0 511.047 4.532 50 5 KJBARO COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(Cl)cc4)C[C@@H]23)c1 ZINC000169678434 571555880 /nfs/dbraw/zinc/55/58/80/571555880.db2.gz TXIGGNIYIVMSMX-RSXGOPAZSA-N 1 0 506.990 4.759 50 5 KJBARO COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(Cl)cc4)C[C@@H]23)c1 ZINC000169678435 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C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000245343255 572238178 /nfs/dbraw/zinc/23/81/78/572238178.db2.gz JTBHWLNGWAWPKR-XRHLQHRESA-N 1 0 607.129 4.708 50 5 KJBARO C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000245343299 572238107 /nfs/dbraw/zinc/23/81/07/572238107.db2.gz KXAWJBRZRJIFMH-UZTOHYMASA-N 1 0 536.629 4.506 50 5 KJBARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000248075958 572253299 /nfs/dbraw/zinc/25/32/99/572253299.db2.gz IIENCAGXWKQWKV-JIPXPUAJSA-N 1 0 532.666 4.675 50 5 KJBARO Cc1cc(C)n2cc(C[N+]3(Cc4cn5c(n4)nc(C)cc5C)CCN(Cc4nc5ccccc5s4)CC3)nc2n1 ZINC000253426973 572289303 /nfs/dbraw/zinc/28/93/03/572289303.db2.gz UEDUUUAMWPESLJ-UHFFFAOYSA-N 1 0 552.732 4.648 50 5 KJBARO COc1cc(C(=O)Nc2cc3c(cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)[n+](=O)c2ccccc2n3O)cc(OC)c1OC ZINC000367860753 572155370 /nfs/dbraw/zinc/15/53/70/572155370.db2.gz KWRAFCRGTVIQBS-UHFFFAOYSA-O 1 0 631.618 4.503 50 5 KJBARO