smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C[NH+]2CCC(N(C(=O)C(F)(F)F)c3cccnc3)CC2)c([N+](=O)[O-])cc1F ZINC001307965413 1070261702 /nfs/dbraw/zinc/26/17/02/1070261702.db2.gz COHNMTPKFVGNNT-UHFFFAOYSA-N 1 2 456.396 3.697 20 5 JHBDLO CCOc1cc(N2CC[NH+](C[C@@H](CC(F)F)NC(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-] ZINC001308733913 1070428486 /nfs/dbraw/zinc/42/84/86/1070428486.db2.gz GJLZBMKPAJZOTE-OAHLLOKOSA-N 1 2 458.506 3.664 20 5 JHBDLO CC(C)(C)OC(=O)N1CC[C@@]2(C1)C[N@H+](Cc1c(Br)cccc1[N+](=O)[O-])CCO2 ZINC001308178093 1070337538 /nfs/dbraw/zinc/33/75/38/1070337538.db2.gz UNOUPWBRPPXUJX-IBGZPJMESA-N 1 2 456.337 3.569 20 5 JHBDLO CC(C)(C)OC(=O)N1CC[C@@]2(C1)C[N@@H+](Cc1c(Br)cccc1[N+](=O)[O-])CCO2 ZINC001308178093 1070337548 /nfs/dbraw/zinc/33/75/48/1070337548.db2.gz UNOUPWBRPPXUJX-IBGZPJMESA-N 1 2 456.337 3.569 20 5 JHBDLO COc1cc(-c2ccccc2)ccc1C[N@H+](C)CCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC001308833309 1070445208 /nfs/dbraw/zinc/44/52/08/1070445208.db2.gz SJZIMWYASGRCCI-UHFFFAOYSA-N 1 2 455.536 3.681 20 5 JHBDLO COc1cc(-c2ccccc2)ccc1C[N@@H+](C)CCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC001308833309 1070445212 /nfs/dbraw/zinc/44/52/12/1070445212.db2.gz SJZIMWYASGRCCI-UHFFFAOYSA-N 1 2 455.536 3.681 20 5 JHBDLO CN(Cc1ccccc1[N+](=O)[O-])c1nnc([C@H]2CCCCO2)n1CCCNc1cccc[nH+]1 ZINC001314750235 1071002032 /nfs/dbraw/zinc/00/20/32/1071002032.db2.gz ULYTYVPYEMEKEJ-HXUWFJFHSA-N 1 2 451.531 3.962 20 5 JHBDLO CCCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001306641047 1069351244 /nfs/dbraw/zinc/35/12/44/1069351244.db2.gz DGLMKDGJUSUZPD-JOCHJYFZSA-N 1 2 455.607 3.648 20 5 JHBDLO Cn1nc(C(F)(F)F)c([N+](=O)[O-])c1N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC001306927899 1069684706 /nfs/dbraw/zinc/68/47/06/1069684706.db2.gz LXDCATXGBOVTJZ-UHFFFAOYSA-N 1 2 453.343 3.568 20 5 JHBDLO C[C@H](NC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1)c1cnn(C)c1 ZINC001312071059 1069704901 /nfs/dbraw/zinc/70/49/01/1069704901.db2.gz PNBMLNAGFKZAQK-INIZCTEOSA-N 1 2 454.556 3.645 20 5 JHBDLO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2c[nH]nc2-c2ccc(C(F)(F)F)cc2)CC1 ZINC001308566363 1070390784 /nfs/dbraw/zinc/39/07/84/1070390784.db2.gz BFWZBCPXEQCCOD-UHFFFAOYSA-N 1 2 459.428 3.962 20 5 JHBDLO C[C@@H]1CN(S(=O)(=O)c2ccc3ncccc3c2[N+](=O)[O-])[C@H](C)[C@H](C)[N@@H+]1Cc1ccccc1 ZINC001309643559 1070898840 /nfs/dbraw/zinc/89/88/40/1070898840.db2.gz KFBKSGJCCXULPH-FGTMMUONSA-N 1 2 454.552 3.815 20 5 JHBDLO C[C@@H]1CN(S(=O)(=O)c2ccc3ncccc3c2[N+](=O)[O-])[C@H](C)[C@H](C)[N@H+]1Cc1ccccc1 ZINC001309643559 1070898859 /nfs/dbraw/zinc/89/88/59/1070898859.db2.gz KFBKSGJCCXULPH-FGTMMUONSA-N 1 2 454.552 3.815 20 5 JHBDLO CSc1nc(Cl)nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c1[N+](=O)[O-] ZINC001164672650 719509839 /nfs/dbraw/zinc/50/98/39/719509839.db2.gz MAVRQCDXNVIOFC-UHFFFAOYSA-N 1 2 467.954 3.771 20 5 JHBDLO CSc1nc(Cl)nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c1[N+](=O)[O-] ZINC001164672650 719509845 /nfs/dbraw/zinc/50/98/45/719509845.db2.gz MAVRQCDXNVIOFC-UHFFFAOYSA-N 1 2 467.954 3.771 20 5 JHBDLO O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2CC[NH+](C[C@@H]3CCCO3)CC2)c(Cl)nn1 ZINC001165044275 721926454 /nfs/dbraw/zinc/92/64/54/721926454.db2.gz UAKCUPQMFVWBNP-AWEZNQCLSA-N 1 2 453.877 3.551 20 5 JHBDLO O=[N+]([O-])c1ccccc1CS(=O)(=O)NC1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC001309176190 1070585402 /nfs/dbraw/zinc/58/54/02/1070585402.db2.gz XGUMRINWVDCUET-UHFFFAOYSA-N 1 2 458.367 3.986 20 5 JHBDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc2ccc3ccc(Cl)nc3c2n1 ZINC001164706359 719856277 /nfs/dbraw/zinc/85/62/77/719856277.db2.gz WOJVDSRPFGJDQM-MHECFPHRSA-N 1 2 454.958 3.669 20 5 JHBDLO CC(C)[C@H]1C[N@H+](Cc2ccccc2)CCN1c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-] ZINC001307169350 1069903113 /nfs/dbraw/zinc/90/31/13/1069903113.db2.gz MGHPUGLODQTFJG-HXUWFJFHSA-N 1 2 453.511 3.938 20 5 JHBDLO CC(C)[C@H]1C[N@@H+](Cc2ccccc2)CCN1c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-] ZINC001307169350 1069903126 /nfs/dbraw/zinc/90/31/26/1069903126.db2.gz MGHPUGLODQTFJG-HXUWFJFHSA-N 1 2 453.511 3.938 20 5 JHBDLO COc1ccc(-c2nc(CN3CC[NH+](C[C@@H](O)c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1 ZINC001307568344 1070055789 /nfs/dbraw/zinc/05/57/89/1070055789.db2.gz BLFLKKVONXFJRB-JOCHJYFZSA-N 1 2 454.552 3.578 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](c2nnc(C3CCCCC3)[nH]2)C1 ZINC001307629482 1070089829 /nfs/dbraw/zinc/08/98/29/1070089829.db2.gz RZRVNBNKHWBWPM-NVXWUHKLSA-N 1 2 456.547 3.976 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[N@H+]1CCC[C@@H](c2nnc(C3CCCCC3)[nH]2)C1 ZINC001307629482 1070089843 /nfs/dbraw/zinc/08/98/43/1070089843.db2.gz RZRVNBNKHWBWPM-NVXWUHKLSA-N 1 2 456.547 3.976 20 5 JHBDLO COC(=O)CC[N@H+](CC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)Cc1ccccc1 ZINC001307994823 1070273659 /nfs/dbraw/zinc/27/36/59/1070273659.db2.gz XIWJJOLYCJUNFZ-UHFFFAOYSA-N 1 2 454.508 3.722 20 5 JHBDLO COC(=O)CC[N@@H+](CC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)Cc1ccccc1 ZINC001307994823 1070273673 /nfs/dbraw/zinc/27/36/73/1070273673.db2.gz XIWJJOLYCJUNFZ-UHFFFAOYSA-N 1 2 454.508 3.722 20 5 JHBDLO C[C@@H]1CN(S(=O)(=O)c2ccc3ncccc3c2[N+](=O)[O-])[C@@H](C)[C@H](C)[N@@H+]1Cc1ccccc1 ZINC001309643562 1070898636 /nfs/dbraw/zinc/89/86/36/1070898636.db2.gz KFBKSGJCCXULPH-SQNIBIBYSA-N 1 2 454.552 3.815 20 5 JHBDLO C[C@@H]1CN(S(=O)(=O)c2ccc3ncccc3c2[N+](=O)[O-])[C@@H](C)[C@H](C)[N@H+]1Cc1ccccc1 ZINC001309643562 1070898660 /nfs/dbraw/zinc/89/86/60/1070898660.db2.gz KFBKSGJCCXULPH-SQNIBIBYSA-N 1 2 454.552 3.815 20 5 JHBDLO CCN(CC)c1ccc(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2C[C@@H](C)[C@@H](F)C2)c[nH+]1 ZINC001313672537 1070903875 /nfs/dbraw/zinc/90/38/75/1070903875.db2.gz FWSQQYIEENARRN-UZLBHIALSA-N 1 2 453.522 3.937 20 5 JHBDLO CN(Cc1cscn1)c1nnc(-c2cccc([N+](=O)[O-])c2)n1CCCNc1cccc[nH+]1 ZINC001314771367 1071036251 /nfs/dbraw/zinc/03/62/51/1071036251.db2.gz NUDPZWOPRPSQAA-UHFFFAOYSA-N 1 2 450.528 3.843 20 5 JHBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc([N+](=O)[O-])c(-c5ccccc5)n4)CC3)C2=O)cs1 ZINC001164824368 720384495 /nfs/dbraw/zinc/38/44/95/720384495.db2.gz RCEKFVKHEZFYHU-UHFFFAOYSA-N 1 2 492.605 3.735 20 5 JHBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc([N+](=O)[O-])c(-c5ccccc5)n4)CC3)C2=O)cs1 ZINC001164824368 720384503 /nfs/dbraw/zinc/38/45/03/720384503.db2.gz RCEKFVKHEZFYHU-UHFFFAOYSA-N 1 2 492.605 3.735 20 5 JHBDLO C[C@@H](NC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1)c1cnn(C)c1 ZINC001312071060 1069704880 /nfs/dbraw/zinc/70/48/80/1069704880.db2.gz PNBMLNAGFKZAQK-MRXNPFEDSA-N 1 2 454.556 3.645 20 5 JHBDLO O=C(C[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(Cl)cn2)C1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC001307572231 1070058464 /nfs/dbraw/zinc/05/84/64/1070058464.db2.gz UOQHANLWGWBTPV-GFCCVEGCSA-N 1 2 452.298 3.586 20 5 JHBDLO O=C(C[N@H+]1CCC[C@@H](C(=O)Nc2ccc(Cl)cn2)C1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC001307572231 1070058482 /nfs/dbraw/zinc/05/84/82/1070058482.db2.gz UOQHANLWGWBTPV-GFCCVEGCSA-N 1 2 452.298 3.586 20 5 JHBDLO CCCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC001306645512 1069356714 /nfs/dbraw/zinc/35/67/14/1069356714.db2.gz ZGULDPSOJAMJCM-FQEVSTJZSA-N 1 2 483.617 3.567 20 5 JHBDLO CN1CC[N@H+](Cc2ccccc2)[C@@H](CNc2cc(C(F)(F)C(F)(F)F)ncc2[N+](=O)[O-])C1 ZINC001307175350 1069903923 /nfs/dbraw/zinc/90/39/23/1069903923.db2.gz FIRGBKPQDGRJCQ-HNNXBMFYSA-N 1 2 459.419 3.872 20 5 JHBDLO CN1CC[N@@H+](Cc2ccccc2)[C@@H](CNc2cc(C(F)(F)C(F)(F)F)ncc2[N+](=O)[O-])C1 ZINC001307175350 1069903935 /nfs/dbraw/zinc/90/39/35/1069903935.db2.gz FIRGBKPQDGRJCQ-HNNXBMFYSA-N 1 2 459.419 3.872 20 5 JHBDLO C[N@@H+](Cc1nnc(-c2ccccc2[N+](=O)[O-])o1)C[C@@H](O)COc1ccccc1C(F)(F)F ZINC001307468480 1070002601 /nfs/dbraw/zinc/00/26/01/1070002601.db2.gz ZKCDXWTYVDGECL-CYBMUJFWSA-N 1 2 452.389 3.535 20 5 JHBDLO C[N@H+](Cc1nnc(-c2ccccc2[N+](=O)[O-])o1)C[C@@H](O)COc1ccccc1C(F)(F)F ZINC001307468480 1070002612 /nfs/dbraw/zinc/00/26/12/1070002612.db2.gz ZKCDXWTYVDGECL-CYBMUJFWSA-N 1 2 452.389 3.535 20 5 JHBDLO C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[N@H+]1C[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1 ZINC001307726102 1070150225 /nfs/dbraw/zinc/15/02/25/1070150225.db2.gz SEYCFWWCKMHDSW-ORYQWCPZSA-N 1 2 454.527 3.915 20 5 JHBDLO C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[N@@H+]1C[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1 ZINC001307726102 1070150231 /nfs/dbraw/zinc/15/02/31/1070150231.db2.gz SEYCFWWCKMHDSW-ORYQWCPZSA-N 1 2 454.527 3.915 20 5 JHBDLO CCN(C(=O)OC(C)(C)C)C1CC[NH+]([C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)CC1 ZINC001308176365 1070336589 /nfs/dbraw/zinc/33/65/89/1070336589.db2.gz FWUCFUMHAYMUGJ-HNNXBMFYSA-N 1 2 450.536 3.652 20 5 JHBDLO COc1cc2ncnc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)c2cc1[N+](=O)[O-] ZINC001164674434 719507890 /nfs/dbraw/zinc/50/78/90/719507890.db2.gz XHIOOTFZISRWFR-UHFFFAOYSA-N 1 2 467.501 3.557 20 5 JHBDLO COc1cc2ncnc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)c2cc1[N+](=O)[O-] ZINC001164674434 719507906 /nfs/dbraw/zinc/50/79/06/719507906.db2.gz XHIOOTFZISRWFR-UHFFFAOYSA-N 1 2 467.501 3.557 20 5 JHBDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc2ccc3ccc(Cl)nc3c2n1 ZINC001164706360 719856510 /nfs/dbraw/zinc/85/65/10/719856510.db2.gz WOJVDSRPFGJDQM-UUOWRZLLSA-N 1 2 454.958 3.669 20 5 JHBDLO Clc1ccc2ccc3ccc(N4CCO[C@]5(C4)COCC[N@H+](Cc4cccnc4)C5)nc3c2n1 ZINC001164914930 721784236 /nfs/dbraw/zinc/78/42/36/721784236.db2.gz IGOZVCXAKITPQG-AREMUKBSSA-N 1 2 475.980 3.939 20 5 JHBDLO Clc1ccc2ccc3ccc(N4CCO[C@]5(C4)COCC[N@@H+](Cc4cccnc4)C5)nc3c2n1 ZINC001164914930 721784237 /nfs/dbraw/zinc/78/42/37/721784237.db2.gz IGOZVCXAKITPQG-AREMUKBSSA-N 1 2 475.980 3.939 20 5 JHBDLO CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001307019558 1069728624 /nfs/dbraw/zinc/72/86/24/1069728624.db2.gz IZEDADJTMAHCBJ-UHFFFAOYSA-N 1 2 450.547 3.812 20 5 JHBDLO O=C(NCc1ccc(F)cn1)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001312227383 1069793963 /nfs/dbraw/zinc/79/39/63/1069793963.db2.gz BVWFWHSITCCFCS-UHFFFAOYSA-N 1 2 455.515 3.885 20 5 JHBDLO COc1cc(C[N@H+](C)Cc2ccccc2N2CCOCC2)c([N+](=O)[O-])cc1OCC(F)F ZINC001307459229 1069997968 /nfs/dbraw/zinc/99/79/68/1069997968.db2.gz QWQLTYQYQIKVPX-UHFFFAOYSA-N 1 2 451.470 3.716 20 5 JHBDLO COc1cc(C[N@@H+](C)Cc2ccccc2N2CCOCC2)c([N+](=O)[O-])cc1OCC(F)F ZINC001307459229 1069997984 /nfs/dbraw/zinc/99/79/84/1069997984.db2.gz QWQLTYQYQIKVPX-UHFFFAOYSA-N 1 2 451.470 3.716 20 5 JHBDLO COc1ccc(-c2nc(CN3CC[NH+](CCOc4ccccc4[N+](=O)[O-])CC3)cs2)cc1 ZINC001307569293 1070056746 /nfs/dbraw/zinc/05/67/46/1070056746.db2.gz LLOXQSQRGUSCFI-UHFFFAOYSA-N 1 2 454.552 3.924 20 5 JHBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ccc3ccc4ccc(Cl)nc4c3n1)C2 ZINC001164823412 720455068 /nfs/dbraw/zinc/45/50/68/720455068.db2.gz JGPIJKBWOQGMMO-HXUWFJFHSA-N 1 2 493.011 3.623 20 5 JHBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1nc3ccccc3c(Cl)c1[N+](=O)[O-])CC2 ZINC001164944544 721973305 /nfs/dbraw/zinc/97/33/05/721973305.db2.gz KJOKRRLRLRXPJE-UHFFFAOYSA-N 1 2 465.941 3.767 20 5 JHBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1nc3ccccc3c(Cl)c1[N+](=O)[O-])CC2 ZINC001164944544 721973307 /nfs/dbraw/zinc/97/33/07/721973307.db2.gz KJOKRRLRLRXPJE-UHFFFAOYSA-N 1 2 465.941 3.767 20 5 JHBDLO COc1ccc(CNC(=O)N[C@H]2CCC[N@H+](Cc3ccc(F)cc3Cl)C2)cc1[N+](=O)[O-] ZINC001311639493 1069484802 /nfs/dbraw/zinc/48/48/02/1069484802.db2.gz FVTNODLXYOOETJ-KRWDZBQOSA-N 1 2 450.898 3.860 20 5 JHBDLO COc1ccc(CNC(=O)N[C@H]2CCC[N@@H+](Cc3ccc(F)cc3Cl)C2)cc1[N+](=O)[O-] ZINC001311639493 1069484806 /nfs/dbraw/zinc/48/48/06/1069484806.db2.gz FVTNODLXYOOETJ-KRWDZBQOSA-N 1 2 450.898 3.860 20 5 JHBDLO CC(C)[C@@H]1CN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC[N@@H+]1Cc1ccccc1 ZINC001307169157 1069903045 /nfs/dbraw/zinc/90/30/45/1069903045.db2.gz ZWMZBLSQQFCDNM-FQEVSTJZSA-N 1 2 453.511 3.938 20 5 JHBDLO CC(C)[C@@H]1CN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC[N@H+]1Cc1ccccc1 ZINC001307169157 1069903053 /nfs/dbraw/zinc/90/30/53/1069903053.db2.gz ZWMZBLSQQFCDNM-FQEVSTJZSA-N 1 2 453.511 3.938 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[N@@H+]1CCC[C@H](c2nnc(C3CCCCC3)[nH]2)C1 ZINC001307629484 1070089731 /nfs/dbraw/zinc/08/97/31/1070089731.db2.gz RZRVNBNKHWBWPM-RDJZCZTQSA-N 1 2 456.547 3.976 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[N@H+]1CCC[C@H](c2nnc(C3CCCCC3)[nH]2)C1 ZINC001307629484 1070089744 /nfs/dbraw/zinc/08/97/44/1070089744.db2.gz RZRVNBNKHWBWPM-RDJZCZTQSA-N 1 2 456.547 3.976 20 5 JHBDLO Cc1cccc(Cl)c1NC(=O)[C@H](C)[N@@H+]1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC001307664412 1070110523 /nfs/dbraw/zinc/11/05/23/1070110523.db2.gz GWXMMBSPQOSRSW-HNNXBMFYSA-N 1 2 456.934 3.972 20 5 JHBDLO Cc1cccc(Cl)c1NC(=O)[C@H](C)[N@H+]1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC001307664412 1070110527 /nfs/dbraw/zinc/11/05/27/1070110527.db2.gz GWXMMBSPQOSRSW-HNNXBMFYSA-N 1 2 456.934 3.972 20 5 JHBDLO Cc1cc2ncn(C[C@H](O)C[N@@H+]3CCc4c(Br)ccc([N+](=O)[O-])c4C3)c2cc1C ZINC001307766090 1070174524 /nfs/dbraw/zinc/17/45/24/1070174524.db2.gz GUMSFBBUVUTVTO-OAHLLOKOSA-N 1 2 459.344 3.743 20 5 JHBDLO Cc1cc2ncn(C[C@H](O)C[N@H+]3CCc4c(Br)ccc([N+](=O)[O-])c4C3)c2cc1C ZINC001307766090 1070174530 /nfs/dbraw/zinc/17/45/30/1070174530.db2.gz GUMSFBBUVUTVTO-OAHLLOKOSA-N 1 2 459.344 3.743 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@@H+]1CCC[C@@H](N2CCOCC2)C1 ZINC001307781256 1070179642 /nfs/dbraw/zinc/17/96/42/1070179642.db2.gz DQGFQCGWTSBALD-DENIHFKCSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@H+]1CCC[C@@H](N2CCOCC2)C1 ZINC001307781256 1070179648 /nfs/dbraw/zinc/17/96/48/1070179648.db2.gz DQGFQCGWTSBALD-DENIHFKCSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)N1CCC[C@@H]([NH+]2CCOCC2)C1 ZINC001307781256 1070179653 /nfs/dbraw/zinc/17/96/53/1070179653.db2.gz DQGFQCGWTSBALD-DENIHFKCSA-N 1 2 458.946 3.725 20 5 JHBDLO CCOC(=O)c1[nH]c(C)c(C(=O)C[N@H+](Cc2ccccc2[N+](=O)[O-])[C@H]2CC[C@H](O)CC2)c1C ZINC001307874392 1070218752 /nfs/dbraw/zinc/21/87/52/1070218752.db2.gz BPODUHUOIXCVJN-WGSAOQKQSA-N 1 2 457.527 3.705 20 5 JHBDLO CCOC(=O)c1[nH]c(C)c(C(=O)C[N@@H+](Cc2ccccc2[N+](=O)[O-])[C@H]2CC[C@H](O)CC2)c1C ZINC001307874392 1070218762 /nfs/dbraw/zinc/21/87/62/1070218762.db2.gz BPODUHUOIXCVJN-WGSAOQKQSA-N 1 2 457.527 3.705 20 5 JHBDLO COC(=O)c1cc([N+](=O)[O-])cc(Cl)c1NCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC001306995975 1069696310 /nfs/dbraw/zinc/69/63/10/1069696310.db2.gz VXDOEOWVZVFTIH-UHFFFAOYSA-N 1 2 453.326 3.922 20 5 JHBDLO C[N@@H+](Cc1nnc(-c2ccccc2[N+](=O)[O-])o1)C[C@H](O)COc1ccccc1C(F)(F)F ZINC001307468481 1070002287 /nfs/dbraw/zinc/00/22/87/1070002287.db2.gz ZKCDXWTYVDGECL-ZDUSSCGKSA-N 1 2 452.389 3.535 20 5 JHBDLO C[N@H+](Cc1nnc(-c2ccccc2[N+](=O)[O-])o1)C[C@H](O)COc1ccccc1C(F)(F)F ZINC001307468481 1070002301 /nfs/dbraw/zinc/00/23/01/1070002301.db2.gz ZKCDXWTYVDGECL-ZDUSSCGKSA-N 1 2 452.389 3.535 20 5 JHBDLO O=C(N[C@@H]1C[N@H+](CCCOc2ccc([N+](=O)[O-])cc2)CC[C@@H]1c1ccccc1)C(F)(F)F ZINC001307947755 1070254489 /nfs/dbraw/zinc/25/44/89/1070254489.db2.gz UOWGSBPJOITGGE-WOJBJXKFSA-N 1 2 451.445 3.900 20 5 JHBDLO O=C(N[C@@H]1C[N@@H+](CCCOc2ccc([N+](=O)[O-])cc2)CC[C@@H]1c1ccccc1)C(F)(F)F ZINC001307947755 1070254502 /nfs/dbraw/zinc/25/45/02/1070254502.db2.gz UOWGSBPJOITGGE-WOJBJXKFSA-N 1 2 451.445 3.900 20 5 JHBDLO CC(C)(C)OC(=O)N1CCO[C@]2(CC[N@H+](Cc3cc([N+](=O)[O-])ccc3Br)C2)C1 ZINC001308076939 1070304317 /nfs/dbraw/zinc/30/43/17/1070304317.db2.gz VGXVIVDKBMVYST-IBGZPJMESA-N 1 2 456.337 3.569 20 5 JHBDLO CC(C)(C)OC(=O)N1CCO[C@]2(CC[N@@H+](Cc3cc([N+](=O)[O-])ccc3Br)C2)C1 ZINC001308076939 1070304338 /nfs/dbraw/zinc/30/43/38/1070304338.db2.gz VGXVIVDKBMVYST-IBGZPJMESA-N 1 2 456.337 3.569 20 5 JHBDLO CC(C)(C)OC(=O)N1CC[C@@H]([NH+]2CCN(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1 ZINC001308803446 1070440446 /nfs/dbraw/zinc/44/04/46/1070440446.db2.gz VCORXVBLVQHCOV-QGZVFWFLSA-N 1 2 458.481 3.741 20 5 JHBDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)nn1)C2 ZINC001165011549 721718546 /nfs/dbraw/zinc/71/85/46/721718546.db2.gz RTUJMZNOXPGLLZ-UHFFFAOYSA-N 1 2 456.938 3.547 20 5 JHBDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)nn1)C2 ZINC001165011549 721718548 /nfs/dbraw/zinc/71/85/48/721718548.db2.gz RTUJMZNOXPGLLZ-UHFFFAOYSA-N 1 2 456.938 3.547 20 5 JHBDLO O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2CC[NH+](C[C@H]3CCCO3)CC2)c(Cl)nn1 ZINC001165044278 721926368 /nfs/dbraw/zinc/92/63/68/721926368.db2.gz UAKCUPQMFVWBNP-CQSZACIVSA-N 1 2 453.877 3.551 20 5 JHBDLO C[N@@H+](Cc1nnc(-c2ccccc2[N+](=O)[O-])o1)C[C@@H](O)COc1ccc(C(F)(F)F)cc1 ZINC001307472038 1070004724 /nfs/dbraw/zinc/00/47/24/1070004724.db2.gz LARHFMNHAUCIQH-CQSZACIVSA-N 1 2 452.389 3.535 20 5 JHBDLO C[N@H+](Cc1nnc(-c2ccccc2[N+](=O)[O-])o1)C[C@@H](O)COc1ccc(C(F)(F)F)cc1 ZINC001307472038 1070004742 /nfs/dbraw/zinc/00/47/42/1070004742.db2.gz LARHFMNHAUCIQH-CQSZACIVSA-N 1 2 452.389 3.535 20 5 JHBDLO CCN(CC1CCN(c2cccc[nH+]2)CC1)S(=O)(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-] ZINC001309236494 1070634341 /nfs/dbraw/zinc/63/43/41/1070634341.db2.gz QQSFLPOTXNNDSY-UHFFFAOYSA-N 1 2 456.927 3.710 20 5 JHBDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc2ccc3ccc(Cl)nc3c2n1 ZINC001164706358 719855886 /nfs/dbraw/zinc/85/58/86/719855886.db2.gz WOJVDSRPFGJDQM-KOSHJBKYSA-N 1 2 454.958 3.669 20 5 JHBDLO CC(C)[C@H]1CN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC[N@@H+]1Cc1ccccc1 ZINC001307169158 1069903150 /nfs/dbraw/zinc/90/31/50/1069903150.db2.gz ZWMZBLSQQFCDNM-HXUWFJFHSA-N 1 2 453.511 3.938 20 5 JHBDLO CC(C)[C@H]1CN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC[N@H+]1Cc1ccccc1 ZINC001307169158 1069903159 /nfs/dbraw/zinc/90/31/59/1069903159.db2.gz ZWMZBLSQQFCDNM-HXUWFJFHSA-N 1 2 453.511 3.938 20 5 JHBDLO COc1ccccc1[C@H](CNS(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)[NH+]1CCCC1 ZINC001309011371 1070483289 /nfs/dbraw/zinc/48/32/89/1070483289.db2.gz FPVWGAGYWNMRSA-KRWDZBQOSA-N 1 2 457.911 3.511 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[N@@H+]1CCC[C@@H](c2nnc(C3CCCCC3)[nH]2)C1 ZINC001307629479 1070089370 /nfs/dbraw/zinc/08/93/70/1070089370.db2.gz RZRVNBNKHWBWPM-DOTOQJQBSA-N 1 2 456.547 3.976 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[N@H+]1CCC[C@@H](c2nnc(C3CCCCC3)[nH]2)C1 ZINC001307629479 1070089388 /nfs/dbraw/zinc/08/93/88/1070089388.db2.gz RZRVNBNKHWBWPM-DOTOQJQBSA-N 1 2 456.547 3.976 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[N@@H+]1CCC[C@H](c2nnc(C3CCCCC3)[nH]2)C1 ZINC001307629487 1070089177 /nfs/dbraw/zinc/08/91/77/1070089177.db2.gz RZRVNBNKHWBWPM-WBVHZDCISA-N 1 2 456.547 3.976 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[N@H+]1CCC[C@H](c2nnc(C3CCCCC3)[nH]2)C1 ZINC001307629487 1070089192 /nfs/dbraw/zinc/08/91/92/1070089192.db2.gz RZRVNBNKHWBWPM-WBVHZDCISA-N 1 2 456.547 3.976 20 5 JHBDLO C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[N@H+]1C[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1 ZINC001307726104 1070150189 /nfs/dbraw/zinc/15/01/89/1070150189.db2.gz SEYCFWWCKMHDSW-TYCQWZJGSA-N 1 2 454.527 3.915 20 5 JHBDLO C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[N@@H+]1C[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1 ZINC001307726104 1070150195 /nfs/dbraw/zinc/15/01/95/1070150195.db2.gz SEYCFWWCKMHDSW-TYCQWZJGSA-N 1 2 454.527 3.915 20 5 JHBDLO O=C(N[C@@H]1CCO[C@H]1C1CC[NH+](Cc2cc([N+](=O)[O-])ccc2C(F)(F)F)CC1)C(F)(F)F ZINC001307765992 1070174412 /nfs/dbraw/zinc/17/44/12/1070174412.db2.gz NAHCQRZXBSSPLZ-CVEARBPZSA-N 1 2 469.382 3.662 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+]1CCOc2cccc(Br)c2C1 ZINC001307877355 1070220067 /nfs/dbraw/zinc/22/00/67/1070220067.db2.gz HUAKVUOXMIZPEJ-UHFFFAOYSA-N 1 2 450.289 3.589 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@H+]1CCOc2cccc(Br)c2C1 ZINC001307877355 1070220073 /nfs/dbraw/zinc/22/00/73/1070220073.db2.gz HUAKVUOXMIZPEJ-UHFFFAOYSA-N 1 2 450.289 3.589 20 5 JHBDLO CCN(C(=O)OC(C)(C)C)C1CC[NH+]([C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)CC1 ZINC001308176366 1070336367 /nfs/dbraw/zinc/33/63/67/1070336367.db2.gz FWUCFUMHAYMUGJ-OAHLLOKOSA-N 1 2 450.536 3.652 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])c(Cl)c1 ZINC001308710757 1070422707 /nfs/dbraw/zinc/42/27/07/1070422707.db2.gz JDNHZVZHVPSZHU-INIZCTEOSA-N 1 2 454.955 3.634 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])c(Cl)c1 ZINC001308710757 1070422712 /nfs/dbraw/zinc/42/27/12/1070422712.db2.gz JDNHZVZHVPSZHU-INIZCTEOSA-N 1 2 454.955 3.634 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])c(Cl)c1 ZINC001308710893 1070423453 /nfs/dbraw/zinc/42/34/53/1070423453.db2.gz JDNHZVZHVPSZHU-MRXNPFEDSA-N 1 2 454.955 3.634 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])c(Cl)c1 ZINC001308710893 1070423457 /nfs/dbraw/zinc/42/34/57/1070423457.db2.gz JDNHZVZHVPSZHU-MRXNPFEDSA-N 1 2 454.955 3.634 20 5 JHBDLO CCc1cc(NC(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)nn1C ZINC001310907829 1069218182 /nfs/dbraw/zinc/21/81/82/1069218182.db2.gz MIOURIRNVARFJH-UHFFFAOYSA-N 1 2 454.556 3.969 20 5 JHBDLO O=[N+]([O-])c1cc(I)cc(CN2CC[NH+](Cc3cccc(F)c3)CC2)c1 ZINC001307648277 1070100917 /nfs/dbraw/zinc/10/09/17/1070100917.db2.gz ZEKBDCSEPDPNIS-UHFFFAOYSA-N 1 2 455.271 3.656 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@@H+]1CC[C@H](Nc2ncccn2)C1 ZINC001308142139 1070327051 /nfs/dbraw/zinc/32/70/51/1070327051.db2.gz TXHMWGBKYRCNQR-FXAWDEMLSA-N 1 2 452.902 3.904 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@H+]1CC[C@H](Nc2ncccn2)C1 ZINC001308142139 1070327070 /nfs/dbraw/zinc/32/70/70/1070327070.db2.gz TXHMWGBKYRCNQR-FXAWDEMLSA-N 1 2 452.902 3.904 20 5 JHBDLO CC(=O)N1CC[NH+](Cc2ccccc2NCc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC001308694920 1070420219 /nfs/dbraw/zinc/42/02/19/1070420219.db2.gz KALYHMXKVSHKKJ-UHFFFAOYSA-N 1 2 453.362 3.695 20 5 JHBDLO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[NH+](C[C@@H]4CCCO4)CC3)c(Cl)nn2)c1 ZINC001165044929 721926370 /nfs/dbraw/zinc/92/63/70/721926370.db2.gz XGUWEVCGTUTXTG-INIZCTEOSA-N 1 2 453.877 3.551 20 5 JHBDLO COc1ccc(-c2nc(CN3CC[NH+](C[C@H](O)c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1 ZINC001307568345 1070055996 /nfs/dbraw/zinc/05/59/96/1070055996.db2.gz BLFLKKVONXFJRB-QFIPXVFZSA-N 1 2 454.552 3.578 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@@H+]1CCC[C@@H](N2CCOCC2)C1 ZINC001307781257 1070179378 /nfs/dbraw/zinc/17/93/78/1070179378.db2.gz DQGFQCGWTSBALD-KNQAVFIVSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@H+]1CCC[C@@H](N2CCOCC2)C1 ZINC001307781257 1070179387 /nfs/dbraw/zinc/17/93/87/1070179387.db2.gz DQGFQCGWTSBALD-KNQAVFIVSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)N1CCC[C@@H]([NH+]2CCOCC2)C1 ZINC001307781257 1070179393 /nfs/dbraw/zinc/17/93/93/1070179393.db2.gz DQGFQCGWTSBALD-KNQAVFIVSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@@H+]1CCC[C@H](N2CCOCC2)C1 ZINC001307781259 1070180360 /nfs/dbraw/zinc/18/03/60/1070180360.db2.gz DQGFQCGWTSBALD-UGKGYDQZSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@H+]1CCC[C@H](N2CCOCC2)C1 ZINC001307781259 1070180363 /nfs/dbraw/zinc/18/03/63/1070180363.db2.gz DQGFQCGWTSBALD-UGKGYDQZSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)N1CCC[C@H]([NH+]2CCOCC2)C1 ZINC001307781259 1070180364 /nfs/dbraw/zinc/18/03/64/1070180364.db2.gz DQGFQCGWTSBALD-UGKGYDQZSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(CSc1ccc(Br)cc1[N+](=O)[O-])N1CC[NH+](Cc2ccccc2)CC1 ZINC001307310362 1069938124 /nfs/dbraw/zinc/93/81/24/1069938124.db2.gz LEKGOYPEQFJAEQ-UHFFFAOYSA-N 1 2 450.358 3.794 20 5 JHBDLO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 ZINC001307710820 1070139415 /nfs/dbraw/zinc/13/94/15/1070139415.db2.gz OWMRVOSRISGOQU-CQSZACIVSA-N 1 2 453.417 3.804 20 5 JHBDLO O=c1oc2ccc([N+](=O)[O-])cc2n1CCC[N@@H+]1CCc2ccc(F)c(Br)c2C1 ZINC001307954476 1070257116 /nfs/dbraw/zinc/25/71/16/1070257116.db2.gz LQYREKLJBNFVHZ-UHFFFAOYSA-N 1 2 450.264 3.853 20 5 JHBDLO O=c1oc2ccc([N+](=O)[O-])cc2n1CCC[N@H+]1CCc2ccc(F)c(Br)c2C1 ZINC001307954476 1070257130 /nfs/dbraw/zinc/25/71/30/1070257130.db2.gz LQYREKLJBNFVHZ-UHFFFAOYSA-N 1 2 450.264 3.853 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@@H+]1CC[C@@H](Nc2ncccn2)C1 ZINC001308142147 1070328071 /nfs/dbraw/zinc/32/80/71/1070328071.db2.gz TXHMWGBKYRCNQR-YLJYHZDGSA-N 1 2 452.902 3.904 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@H+]1CC[C@@H](Nc2ncccn2)C1 ZINC001308142147 1070328091 /nfs/dbraw/zinc/32/80/91/1070328091.db2.gz TXHMWGBKYRCNQR-YLJYHZDGSA-N 1 2 452.902 3.904 20 5 JHBDLO CC(C)N(C)S(=O)(=O)c1ccc(C[NH2+]Cc2c(Br)cccc2[N+](=O)[O-])cc1 ZINC001308220371 1070342424 /nfs/dbraw/zinc/34/24/24/1070342424.db2.gz UEYBAOKDFMWNOC-UHFFFAOYSA-N 1 2 456.362 3.676 20 5 JHBDLO C[C@@H]1CN(S(=O)(=O)c2ccc3ncccc3c2[N+](=O)[O-])[C@H](C)[C@@H](C)[N@@H+]1Cc1ccccc1 ZINC001309643561 1070898965 /nfs/dbraw/zinc/89/89/65/1070898965.db2.gz KFBKSGJCCXULPH-KZNAEPCWSA-N 1 2 454.552 3.815 20 5 JHBDLO C[C@@H]1CN(S(=O)(=O)c2ccc3ncccc3c2[N+](=O)[O-])[C@H](C)[C@@H](C)[N@H+]1Cc1ccccc1 ZINC001309643561 1070898989 /nfs/dbraw/zinc/89/89/89/1070898989.db2.gz KFBKSGJCCXULPH-KZNAEPCWSA-N 1 2 454.552 3.815 20 5 JHBDLO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2C(F)(F)F)c1C ZINC001309850187 1070995839 /nfs/dbraw/zinc/99/58/39/1070995839.db2.gz VHLLLYKSVXNREF-QZTJIDSGSA-N 1 2 457.474 3.553 20 5 JHBDLO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2C(F)(F)F)c1C ZINC001309850187 1070995848 /nfs/dbraw/zinc/99/58/48/1070995848.db2.gz VHLLLYKSVXNREF-QZTJIDSGSA-N 1 2 457.474 3.553 20 5 JHBDLO CN(Cc1ccccc1[N+](=O)[O-])c1nnc(CC(C)(C)C)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001314748993 1070998334 /nfs/dbraw/zinc/99/83/34/1070998334.db2.gz FXRNITTYWUCOTO-UHFFFAOYSA-N 1 2 479.585 3.691 20 5 JHBDLO Cn1cc(C[N@H+](C)Cc2cc(I)cc([N+](=O)[O-])c2)c(C(F)(F)F)n1 ZINC001307597347 1070072615 /nfs/dbraw/zinc/07/26/15/1070072615.db2.gz NKKWBVSQUDYFSJ-UHFFFAOYSA-N 1 2 454.190 3.584 20 5 JHBDLO Cn1cc(C[N@@H+](C)Cc2cc(I)cc([N+](=O)[O-])c2)c(C(F)(F)F)n1 ZINC001307597347 1070072633 /nfs/dbraw/zinc/07/26/33/1070072633.db2.gz NKKWBVSQUDYFSJ-UHFFFAOYSA-N 1 2 454.190 3.584 20 5 JHBDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc2ccc3ccc(Cl)nc3c2n1 ZINC001164706357 719855976 /nfs/dbraw/zinc/85/59/76/719855976.db2.gz WOJVDSRPFGJDQM-HOYKHHGWSA-N 1 2 454.958 3.669 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@@H]1CCCC[N@@H+]1Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC001307710293 1070138550 /nfs/dbraw/zinc/13/85/50/1070138550.db2.gz VXTVSHPRJJLZQY-INIZCTEOSA-N 1 2 454.955 3.634 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@@H]1CCCC[N@H+]1Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC001307710293 1070138555 /nfs/dbraw/zinc/13/85/55/1070138555.db2.gz VXTVSHPRJJLZQY-INIZCTEOSA-N 1 2 454.955 3.634 20 5 JHBDLO COc1cc(C[N@H+](C)C[C@@H]2CN(c3ccccc3)C(=O)O2)c([N+](=O)[O-])cc1OCC(F)F ZINC001308049977 1070293153 /nfs/dbraw/zinc/29/31/53/1070293153.db2.gz GDTGTHIEGYGJAP-MRXNPFEDSA-N 1 2 451.426 3.705 20 5 JHBDLO COc1cc(C[N@@H+](C)C[C@@H]2CN(c3ccccc3)C(=O)O2)c([N+](=O)[O-])cc1OCC(F)F ZINC001308049977 1070293160 /nfs/dbraw/zinc/29/31/60/1070293160.db2.gz GDTGTHIEGYGJAP-MRXNPFEDSA-N 1 2 451.426 3.705 20 5 JHBDLO Cc1ccc(C[N@H+](CCn2cc([N+](=O)[O-])ccc2=O)C[C@@H]2CCCO2)c(Br)c1 ZINC001307730161 1070153891 /nfs/dbraw/zinc/15/38/91/1070153891.db2.gz MNZRAXPRRSAMRQ-SFHVURJKSA-N 1 2 450.333 3.509 20 5 JHBDLO Cc1ccc(C[N@@H+](CCn2cc([N+](=O)[O-])ccc2=O)C[C@@H]2CCCO2)c(Br)c1 ZINC001307730161 1070153896 /nfs/dbraw/zinc/15/38/96/1070153896.db2.gz MNZRAXPRRSAMRQ-SFHVURJKSA-N 1 2 450.333 3.509 20 5 JHBDLO Cc1cc2ncn(C[C@@H](O)C[N@@H+]3CCc4c(Br)ccc([N+](=O)[O-])c4C3)c2cc1C ZINC001307766088 1070174483 /nfs/dbraw/zinc/17/44/83/1070174483.db2.gz GUMSFBBUVUTVTO-HNNXBMFYSA-N 1 2 459.344 3.743 20 5 JHBDLO Cc1cc2ncn(C[C@@H](O)C[N@H+]3CCc4c(Br)ccc([N+](=O)[O-])c4C3)c2cc1C ZINC001307766088 1070174484 /nfs/dbraw/zinc/17/44/84/1070174484.db2.gz GUMSFBBUVUTVTO-HNNXBMFYSA-N 1 2 459.344 3.743 20 5 JHBDLO Cc1ccnc(-c2noc(CC3CC[NH+](CC(=O)Nc4c(C)cccc4[N+](=O)[O-])CC3)n2)c1 ZINC001308044431 1070290879 /nfs/dbraw/zinc/29/08/79/1070290879.db2.gz JDWYTRBAEGOSMG-UHFFFAOYSA-N 1 2 450.499 3.550 20 5 JHBDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)nn2)CC1 ZINC001164918172 721820773 /nfs/dbraw/zinc/82/07/73/721820773.db2.gz CLBBORUJADFKHG-UHFFFAOYSA-N 1 2 453.934 3.651 20 5 JHBDLO O=[N+]([O-])c1ccc(-c2cc(C(F)(F)N3CC[NH+](C[C@@H]4CCCO4)CC3)c(Cl)nn2)cc1 ZINC001165043522 721926355 /nfs/dbraw/zinc/92/63/55/721926355.db2.gz KYIPKYGTADDCGK-INIZCTEOSA-N 1 2 453.877 3.551 20 5 JHBDLO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(C(=O)N(Cc2ccccc2)C2CC2)CC1 ZINC001307531415 1070038776 /nfs/dbraw/zinc/03/87/76/1070038776.db2.gz UPRVGEZQODKZGK-UHFFFAOYSA-N 1 2 450.539 3.745 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@H]1CCCC[N@@H+]1Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC001307710294 1070138567 /nfs/dbraw/zinc/13/85/67/1070138567.db2.gz VXTVSHPRJJLZQY-MRXNPFEDSA-N 1 2 454.955 3.634 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@H]1CCCC[N@H+]1Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC001307710294 1070138578 /nfs/dbraw/zinc/13/85/78/1070138578.db2.gz VXTVSHPRJJLZQY-MRXNPFEDSA-N 1 2 454.955 3.634 20 5 JHBDLO CC(C)(C)OC(=O)N1CC[C@]2(C1)C[N@H+](Cc1c(Br)cccc1[N+](=O)[O-])CCO2 ZINC001308178095 1070337842 /nfs/dbraw/zinc/33/78/42/1070337842.db2.gz UNOUPWBRPPXUJX-LJQANCHMSA-N 1 2 456.337 3.569 20 5 JHBDLO CC(C)(C)OC(=O)N1CC[C@]2(C1)C[N@@H+](Cc1c(Br)cccc1[N+](=O)[O-])CCO2 ZINC001308178095 1070337860 /nfs/dbraw/zinc/33/78/60/1070337860.db2.gz UNOUPWBRPPXUJX-LJQANCHMSA-N 1 2 456.337 3.569 20 5 JHBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)ncc1[N+](=O)[O-])CC2 ZINC001164663022 719345593 /nfs/dbraw/zinc/34/55/93/719345593.db2.gz CDHZUOGHWUUXPY-UHFFFAOYSA-N 1 2 453.934 3.733 20 5 JHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)ncc1[N+](=O)[O-])CC2 ZINC001164663022 719345595 /nfs/dbraw/zinc/34/55/95/719345595.db2.gz CDHZUOGHWUUXPY-UHFFFAOYSA-N 1 2 453.934 3.733 20 5 JHBDLO CCCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC001306645514 1069356532 /nfs/dbraw/zinc/35/65/32/1069356532.db2.gz ZGULDPSOJAMJCM-HXUWFJFHSA-N 1 2 483.617 3.567 20 5 JHBDLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)N1CCc2c(Br)ccc([N+](=O)[O-])c2C1 ZINC001311764537 1069538168 /nfs/dbraw/zinc/53/81/68/1069538168.db2.gz IDYFTILYPFWESA-UHFFFAOYSA-N 1 2 456.300 3.811 20 5 JHBDLO O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC001306800106 1069604962 /nfs/dbraw/zinc/60/49/62/1069604962.db2.gz WDEJHKMJEKKVRR-OAQYLSRUSA-N 1 2 452.898 3.896 20 5 JHBDLO Cc1ccccc1NC(=O)Cc1nc(C[N@@H+]2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)cs1 ZINC001307546696 1070046329 /nfs/dbraw/zinc/04/63/29/1070046329.db2.gz YGKRBJWYNGKIKO-INIZCTEOSA-N 1 2 452.540 3.622 20 5 JHBDLO Cc1ccccc1NC(=O)Cc1nc(C[N@H+]2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)cs1 ZINC001307546696 1070046342 /nfs/dbraw/zinc/04/63/42/1070046342.db2.gz YGKRBJWYNGKIKO-INIZCTEOSA-N 1 2 452.540 3.622 20 5 JHBDLO C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 ZINC001307710819 1070139507 /nfs/dbraw/zinc/13/95/07/1070139507.db2.gz OWMRVOSRISGOQU-AWEZNQCLSA-N 1 2 453.417 3.804 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+]1CCOc2cc(Br)ccc2C1 ZINC001307959959 1070258731 /nfs/dbraw/zinc/25/87/31/1070258731.db2.gz WYRGXDIRJFCDRX-UHFFFAOYSA-N 1 2 450.289 3.589 20 5 JHBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@H+]1CCOc2cc(Br)ccc2C1 ZINC001307959959 1070258745 /nfs/dbraw/zinc/25/87/45/1070258745.db2.gz WYRGXDIRJFCDRX-UHFFFAOYSA-N 1 2 450.289 3.589 20 5 JHBDLO O=C(NCc1n[nH]c(C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)n1)OCc1ccccc1 ZINC001307958203 1070257791 /nfs/dbraw/zinc/25/77/91/1070257791.db2.gz SATGPJHSGFLCHO-UHFFFAOYSA-N 1 2 450.499 3.519 20 5 JHBDLO CCCNC(=O)C1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCCc2cccc(C)[nH+]2)CC1 ZINC001313467843 1070445396 /nfs/dbraw/zinc/44/53/96/1070445396.db2.gz BQBHZIYUVJRDDY-UHFFFAOYSA-N 1 2 491.596 3.932 20 5 JHBDLO C[NH+](C)Cc1ccc(-c2noc(-c3cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3O)n2)cc1 ZINC000904621997 1070963889 /nfs/dbraw/zinc/96/38/89/1070963889.db2.gz CRZVITSKMKBLML-UHFFFAOYSA-N 1 2 495.517 3.880 20 5 JHBDLO CCc1nc(CN(C)c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2c[nH+]ccc2OC)cs1 ZINC001306030664 1068430157 /nfs/dbraw/zinc/43/01/57/1068430157.db2.gz WPYFRYWGYAUSMP-UHFFFAOYSA-N 1 2 465.539 3.961 20 5 JHBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1ccc([N+](=O)[O-])c(-c3ccccc3)n1)CC2 ZINC001164949329 721981587 /nfs/dbraw/zinc/98/15/87/721981587.db2.gz ORVCOXNLESPGTG-UHFFFAOYSA-N 1 2 457.534 3.628 20 5 JHBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1ccc([N+](=O)[O-])c(-c3ccccc3)n1)CC2 ZINC001164949329 721981588 /nfs/dbraw/zinc/98/15/88/721981588.db2.gz ORVCOXNLESPGTG-UHFFFAOYSA-N 1 2 457.534 3.628 20 5 JHBDLO Cc1cccc(Cl)c1NC(=O)[C@@H](C)[N@@H+]1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC001307664414 1070110487 /nfs/dbraw/zinc/11/04/87/1070110487.db2.gz GWXMMBSPQOSRSW-OAHLLOKOSA-N 1 2 456.934 3.972 20 5 JHBDLO Cc1cccc(Cl)c1NC(=O)[C@@H](C)[N@H+]1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC001307664414 1070110495 /nfs/dbraw/zinc/11/04/95/1070110495.db2.gz GWXMMBSPQOSRSW-OAHLLOKOSA-N 1 2 456.934 3.972 20 5 JHBDLO CC(C)(C)OC(=O)NCc1cn([C@H]2CCC[N@H+](Cc3ccc(Cl)c([N+](=O)[O-])c3)C2)nn1 ZINC001307819697 1070199214 /nfs/dbraw/zinc/19/92/14/1070199214.db2.gz NQXWSACOOGQNSG-INIZCTEOSA-N 1 2 450.927 3.702 20 5 JHBDLO CC(C)(C)OC(=O)NCc1cn([C@H]2CCC[N@@H+](Cc3ccc(Cl)c([N+](=O)[O-])c3)C2)nn1 ZINC001307819697 1070199223 /nfs/dbraw/zinc/19/92/23/1070199223.db2.gz NQXWSACOOGQNSG-INIZCTEOSA-N 1 2 450.927 3.702 20 5 JHBDLO C[N@H+](CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])Cc1cc(Cl)cc(C(F)(F)F)c1 ZINC001308833287 1070444222 /nfs/dbraw/zinc/44/42/22/1070444222.db2.gz RZDMMLSPHNKBAR-UHFFFAOYSA-N 1 2 451.854 3.677 20 5 JHBDLO C[N@@H+](CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])Cc1cc(Cl)cc(C(F)(F)F)c1 ZINC001308833287 1070444227 /nfs/dbraw/zinc/44/42/27/1070444227.db2.gz RZDMMLSPHNKBAR-UHFFFAOYSA-N 1 2 451.854 3.677 20 5 JHBDLO CN(C)c1ccc(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC[C@@H](C(F)F)C2)c[nH+]1 ZINC001314660038 1070783389 /nfs/dbraw/zinc/78/33/89/1070783389.db2.gz DIRSUQGLZLQOLH-QGZVFWFLSA-N 1 2 457.485 3.844 20 5 JHBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 ZINC001164662875 719348580 /nfs/dbraw/zinc/34/85/80/719348580.db2.gz AOMAUSZZISJSBI-UHFFFAOYSA-N 1 2 463.498 3.593 20 5 JHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 ZINC001164662875 719348582 /nfs/dbraw/zinc/34/85/82/719348582.db2.gz AOMAUSZZISJSBI-UHFFFAOYSA-N 1 2 463.498 3.593 20 5 JHBDLO COc1ccc(CNC(=O)N[C@@H]2CCC[N@H+](Cc3ccc(F)cc3Cl)C2)cc1[N+](=O)[O-] ZINC001311639495 1069484856 /nfs/dbraw/zinc/48/48/56/1069484856.db2.gz FVTNODLXYOOETJ-QGZVFWFLSA-N 1 2 450.898 3.860 20 5 JHBDLO COc1ccc(CNC(=O)N[C@@H]2CCC[N@@H+](Cc3ccc(F)cc3Cl)C2)cc1[N+](=O)[O-] ZINC001311639495 1069484865 /nfs/dbraw/zinc/48/48/65/1069484865.db2.gz FVTNODLXYOOETJ-QGZVFWFLSA-N 1 2 450.898 3.860 20 5 JHBDLO O=[N+]([O-])c1ccc(NCc2cc[nH+]c(N3CCCCCC3)c2)c(S(=O)(=O)N2CCCC2)c1 ZINC001307080570 1069887244 /nfs/dbraw/zinc/88/72/44/1069887244.db2.gz NTMDIUUZFKQILP-UHFFFAOYSA-N 1 2 459.572 3.767 20 5 JHBDLO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@H](Cn1cc[nH+]c1)c1ccccc1 ZINC001307195910 1069906538 /nfs/dbraw/zinc/90/65/38/1069906538.db2.gz NSVIIIDFJKNCDP-OAQYLSRUSA-N 1 2 455.540 3.819 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@@H+]1CC[C@H](Nc2ncccn2)C1 ZINC001308142142 1070327582 /nfs/dbraw/zinc/32/75/82/1070327582.db2.gz TXHMWGBKYRCNQR-PXNSSMCTSA-N 1 2 452.902 3.904 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@H+]1CC[C@H](Nc2ncccn2)C1 ZINC001308142142 1070327603 /nfs/dbraw/zinc/32/76/03/1070327603.db2.gz TXHMWGBKYRCNQR-PXNSSMCTSA-N 1 2 452.902 3.904 20 5 JHBDLO CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCN(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1 ZINC001308803445 1070440480 /nfs/dbraw/zinc/44/04/80/1070440480.db2.gz VCORXVBLVQHCOV-KRWDZBQOSA-N 1 2 458.481 3.741 20 5 JHBDLO CN(C)c1ccc(Cn2c(CC(C)(C)C)nnc2N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c[nH+]1 ZINC001314660085 1070783268 /nfs/dbraw/zinc/78/32/68/1070783268.db2.gz DXDZEKZELDTJIJ-UHFFFAOYSA-N 1 2 478.601 3.611 20 5 JHBDLO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CCC2(CC1)c1ncc(-c3ccccc3)n1CC[N@H+]2CC ZINC001164658398 719351582 /nfs/dbraw/zinc/35/15/82/719351582.db2.gz GEGDRXMZZLKLNB-UHFFFAOYSA-N 1 2 490.564 3.861 20 5 JHBDLO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CCC2(CC1)c1ncc(-c3ccccc3)n1CC[N@@H+]2CC ZINC001164658398 719351586 /nfs/dbraw/zinc/35/15/86/719351586.db2.gz GEGDRXMZZLKLNB-UHFFFAOYSA-N 1 2 490.564 3.861 20 5 JHBDLO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@@H](Cn1cc[nH+]c1)c1ccccc1 ZINC001307195908 1069906568 /nfs/dbraw/zinc/90/65/68/1069906568.db2.gz NSVIIIDFJKNCDP-NRFANRHFSA-N 1 2 455.540 3.819 20 5 JHBDLO Cc1ccccc1NC(=O)Cc1nc(C[N@@H+]2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)cs1 ZINC001307546697 1070046002 /nfs/dbraw/zinc/04/60/02/1070046002.db2.gz YGKRBJWYNGKIKO-MRXNPFEDSA-N 1 2 452.540 3.622 20 5 JHBDLO Cc1ccccc1NC(=O)Cc1nc(C[N@H+]2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)cs1 ZINC001307546697 1070046016 /nfs/dbraw/zinc/04/60/16/1070046016.db2.gz YGKRBJWYNGKIKO-MRXNPFEDSA-N 1 2 452.540 3.622 20 5 JHBDLO C[N@@H+](Cc1nnc(-c2ccccc2[N+](=O)[O-])o1)C[C@H](O)COc1ccc(C(F)(F)F)cc1 ZINC001307472035 1070004659 /nfs/dbraw/zinc/00/46/59/1070004659.db2.gz LARHFMNHAUCIQH-AWEZNQCLSA-N 1 2 452.389 3.535 20 5 JHBDLO C[N@H+](Cc1nnc(-c2ccccc2[N+](=O)[O-])o1)C[C@H](O)COc1ccc(C(F)(F)F)cc1 ZINC001307472035 1070004672 /nfs/dbraw/zinc/00/46/72/1070004672.db2.gz LARHFMNHAUCIQH-AWEZNQCLSA-N 1 2 452.389 3.535 20 5 JHBDLO Cc1ccc(C[N@H+](CCn2cc([N+](=O)[O-])ccc2=O)C[C@H]2CCCO2)c(Br)c1 ZINC001307730160 1070153839 /nfs/dbraw/zinc/15/38/39/1070153839.db2.gz MNZRAXPRRSAMRQ-GOSISDBHSA-N 1 2 450.333 3.509 20 5 JHBDLO Cc1ccc(C[N@@H+](CCn2cc([N+](=O)[O-])ccc2=O)C[C@H]2CCCO2)c(Br)c1 ZINC001307730160 1070153848 /nfs/dbraw/zinc/15/38/48/1070153848.db2.gz MNZRAXPRRSAMRQ-GOSISDBHSA-N 1 2 450.333 3.509 20 5 JHBDLO COc1ccccc1[C@@H](CNS(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)[NH+]1CCCC1 ZINC001309011373 1070483401 /nfs/dbraw/zinc/48/34/01/1070483401.db2.gz FPVWGAGYWNMRSA-QGZVFWFLSA-N 1 2 457.911 3.511 20 5 JHBDLO O=[N+]([O-])c1c(Cl)nc(Cl)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164671102 719500069 /nfs/dbraw/zinc/50/00/69/719500069.db2.gz BKYNTIDGHJPMIA-UHFFFAOYSA-N 1 2 456.305 3.702 20 5 JHBDLO O=[N+]([O-])c1c(Cl)nc(Cl)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164671102 719500072 /nfs/dbraw/zinc/50/00/72/719500072.db2.gz BKYNTIDGHJPMIA-UHFFFAOYSA-N 1 2 456.305 3.702 20 5 JHBDLO O=[N+]([O-])c1ccc(-c2cc(C(F)(F)N3CC[NH+](C[C@H]4CCCO4)CC3)c(Cl)nn2)cc1 ZINC001165043523 721926144 /nfs/dbraw/zinc/92/61/44/721926144.db2.gz KYIPKYGTADDCGK-MRXNPFEDSA-N 1 2 453.877 3.551 20 5 JHBDLO Cc1cc(NC(=O)C[NH+]2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccc(F)cc2)n1 ZINC001307498502 1070018355 /nfs/dbraw/zinc/01/83/55/1070018355.db2.gz DBUAQIYAHOCCJI-UHFFFAOYSA-N 1 2 453.474 3.710 20 5 JHBDLO O=C(C[N@@H+]1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC001307572232 1070058114 /nfs/dbraw/zinc/05/81/14/1070058114.db2.gz UOQHANLWGWBTPV-LBPRGKRZSA-N 1 2 452.298 3.586 20 5 JHBDLO O=C(C[N@H+]1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC001307572232 1070058130 /nfs/dbraw/zinc/05/81/30/1070058130.db2.gz UOQHANLWGWBTPV-LBPRGKRZSA-N 1 2 452.298 3.586 20 5 JHBDLO CC(C)(C)OC(=O)NCc1cn([C@@H]2CCC[N@H+](Cc3ccc(Cl)c([N+](=O)[O-])c3)C2)nn1 ZINC001307819698 1070199237 /nfs/dbraw/zinc/19/92/37/1070199237.db2.gz NQXWSACOOGQNSG-MRXNPFEDSA-N 1 2 450.927 3.702 20 5 JHBDLO CC(C)(C)OC(=O)NCc1cn([C@@H]2CCC[N@@H+](Cc3ccc(Cl)c([N+](=O)[O-])c3)C2)nn1 ZINC001307819698 1070199244 /nfs/dbraw/zinc/19/92/44/1070199244.db2.gz NQXWSACOOGQNSG-MRXNPFEDSA-N 1 2 450.927 3.702 20 5 JHBDLO CC(C)(C)OC(=O)N1CCO[C@@]2(CC[N@H+](Cc3cc([N+](=O)[O-])ccc3Br)C2)C1 ZINC001308076940 1070304891 /nfs/dbraw/zinc/30/48/91/1070304891.db2.gz VGXVIVDKBMVYST-LJQANCHMSA-N 1 2 456.337 3.569 20 5 JHBDLO CC(C)(C)OC(=O)N1CCO[C@@]2(CC[N@@H+](Cc3cc([N+](=O)[O-])ccc3Br)C2)C1 ZINC001308076940 1070304902 /nfs/dbraw/zinc/30/49/02/1070304902.db2.gz VGXVIVDKBMVYST-LJQANCHMSA-N 1 2 456.337 3.569 20 5 JHBDLO CN(C)c1ccc(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC[C@H](C(F)F)C2)c[nH+]1 ZINC001314660037 1070783434 /nfs/dbraw/zinc/78/34/34/1070783434.db2.gz DIRSUQGLZLQOLH-KRWDZBQOSA-N 1 2 457.485 3.844 20 5 JHBDLO C[C@@H]1CN(S(=O)(=O)c2ccc3ncccc3c2[N+](=O)[O-])[C@@H](C)[C@@H](C)[N@@H+]1Cc1ccccc1 ZINC001309643560 1070898453 /nfs/dbraw/zinc/89/84/53/1070898453.db2.gz KFBKSGJCCXULPH-KURKYZTESA-N 1 2 454.552 3.815 20 5 JHBDLO C[C@@H]1CN(S(=O)(=O)c2ccc3ncccc3c2[N+](=O)[O-])[C@@H](C)[C@@H](C)[N@H+]1Cc1ccccc1 ZINC001309643560 1070898472 /nfs/dbraw/zinc/89/84/72/1070898472.db2.gz KFBKSGJCCXULPH-KURKYZTESA-N 1 2 454.552 3.815 20 5 JHBDLO CCOCCCN(c1cc[nH+]cc1)S(=O)(=O)c1cc([N+](=O)[O-])c(Br)cc1C ZINC001309727816 1070941946 /nfs/dbraw/zinc/94/19/46/1070941946.db2.gz DZFMZBPPSYXYQR-UHFFFAOYSA-N 1 2 458.334 3.683 20 5 JHBDLO CCOC(C)(C)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001314044563 1071856946 /nfs/dbraw/zinc/85/69/46/1071856946.db2.gz WKUJSIRDLVRKGO-UHFFFAOYSA-N 1 2 465.558 3.692 20 5 JHBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1ccc3c(ccc(Cl)c3[N+](=O)[O-])n1)CC2 ZINC001164945079 721975774 /nfs/dbraw/zinc/97/57/74/721975774.db2.gz BTZXUTWRBCOWRU-UHFFFAOYSA-N 1 2 465.941 3.767 20 5 JHBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1ccc3c(ccc(Cl)c3[N+](=O)[O-])n1)CC2 ZINC001164945079 721975777 /nfs/dbraw/zinc/97/57/77/721975777.db2.gz BTZXUTWRBCOWRU-UHFFFAOYSA-N 1 2 465.941 3.767 20 5 JHBDLO CCCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[NH+]([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC001306645296 1069356152 /nfs/dbraw/zinc/35/61/52/1069356152.db2.gz WZILUJUDFZQUNH-IBGZPJMESA-N 1 2 483.617 3.613 20 5 JHBDLO CN(C)c1ccc(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCO[C@@H](C(C)(C)C)C2)c[nH+]1 ZINC001314660806 1070785029 /nfs/dbraw/zinc/78/50/29/1070785029.db2.gz KUZAOFKWEFMSIJ-HXUWFJFHSA-N 1 2 465.558 3.614 20 5 JHBDLO CN(Cc1ccccc1[N+](=O)[O-])c1nnc([C@@H]2CCCCO2)n1CCCNc1cccc[nH+]1 ZINC001314750234 1071001653 /nfs/dbraw/zinc/00/16/53/1071001653.db2.gz ULYTYVPYEMEKEJ-FQEVSTJZSA-N 1 2 451.531 3.962 20 5 JHBDLO CCc1cc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164951240 721979406 /nfs/dbraw/zinc/97/94/06/721979406.db2.gz YNVBOSXVXRYDHZ-UHFFFAOYSA-N 1 2 486.576 3.585 20 5 JHBDLO CCc1cc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164951240 721979408 /nfs/dbraw/zinc/97/94/08/721979408.db2.gz YNVBOSXVXRYDHZ-UHFFFAOYSA-N 1 2 486.576 3.585 20 5 JHBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n1)CC2 ZINC001164948822 721981273 /nfs/dbraw/zinc/98/12/73/721981273.db2.gz LVZSIJIIBHXIKF-UHFFFAOYSA-N 1 2 475.524 3.767 20 5 JHBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n1)CC2 ZINC001164948822 721981276 /nfs/dbraw/zinc/98/12/76/721981276.db2.gz LVZSIJIIBHXIKF-UHFFFAOYSA-N 1 2 475.524 3.767 20 5 JHBDLO O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC001306800105 1069605037 /nfs/dbraw/zinc/60/50/37/1069605037.db2.gz WDEJHKMJEKKVRR-NRFANRHFSA-N 1 2 452.898 3.896 20 5 JHBDLO CN1CC[N@H+](Cc2ccccc2)[C@H](CNc2cc(C(F)(F)C(F)(F)F)ncc2[N+](=O)[O-])C1 ZINC001307175351 1069903710 /nfs/dbraw/zinc/90/37/10/1069903710.db2.gz FIRGBKPQDGRJCQ-OAHLLOKOSA-N 1 2 459.419 3.872 20 5 JHBDLO CN1CC[N@@H+](Cc2ccccc2)[C@H](CNc2cc(C(F)(F)C(F)(F)F)ncc2[N+](=O)[O-])C1 ZINC001307175351 1069903724 /nfs/dbraw/zinc/90/37/24/1069903724.db2.gz FIRGBKPQDGRJCQ-OAHLLOKOSA-N 1 2 459.419 3.872 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@H]1CCCC[N@@H+]1Cc1cc([N+](=O)[O-])ccc1Cl ZINC001307710752 1070139393 /nfs/dbraw/zinc/13/93/93/1070139393.db2.gz ZNGHGHYSKUBRPJ-QGZVFWFLSA-N 1 2 454.955 3.634 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@H]1CCCC[N@H+]1Cc1cc([N+](=O)[O-])ccc1Cl ZINC001307710752 1070139399 /nfs/dbraw/zinc/13/93/99/1070139399.db2.gz ZNGHGHYSKUBRPJ-QGZVFWFLSA-N 1 2 454.955 3.634 20 5 JHBDLO CCOC(=O)C1(C(=O)c2ccccc2)CC[NH+](CCOc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC001307781912 1070180447 /nfs/dbraw/zinc/18/04/47/1070180447.db2.gz PZQZGQJNZNZMOE-UHFFFAOYSA-N 1 2 456.495 3.510 20 5 JHBDLO CC(C)(C)OC(=O)N1CC[C@@]2(C1)C[N@H+](Cc1ccc(Br)c([N+](=O)[O-])c1)CCO2 ZINC001308176349 1070336757 /nfs/dbraw/zinc/33/67/57/1070336757.db2.gz FTGUMRVSCRBINN-IBGZPJMESA-N 1 2 456.337 3.569 20 5 JHBDLO CC(C)(C)OC(=O)N1CC[C@@]2(C1)C[N@@H+](Cc1ccc(Br)c([N+](=O)[O-])c1)CCO2 ZINC001308176349 1070336774 /nfs/dbraw/zinc/33/67/74/1070336774.db2.gz FTGUMRVSCRBINN-IBGZPJMESA-N 1 2 456.337 3.569 20 5 JHBDLO CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164672311 719496867 /nfs/dbraw/zinc/49/68/67/719496867.db2.gz JPNXLDAPBCIQTC-UHFFFAOYSA-N 1 2 492.935 3.830 20 5 JHBDLO CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164672311 719496878 /nfs/dbraw/zinc/49/68/78/719496878.db2.gz JPNXLDAPBCIQTC-UHFFFAOYSA-N 1 2 492.935 3.830 20 5 JHBDLO CCCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001306641049 1069351508 /nfs/dbraw/zinc/35/15/08/1069351508.db2.gz DGLMKDGJUSUZPD-QFIPXVFZSA-N 1 2 455.607 3.648 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@@H]1CCCC[N@@H+]1Cc1cc([N+](=O)[O-])ccc1Cl ZINC001307710751 1070139426 /nfs/dbraw/zinc/13/94/26/1070139426.db2.gz ZNGHGHYSKUBRPJ-KRWDZBQOSA-N 1 2 454.955 3.634 20 5 JHBDLO CC(C)(C)OC(=O)NCCC(=O)NC[C@@H]1CCCC[N@H+]1Cc1cc([N+](=O)[O-])ccc1Cl ZINC001307710751 1070139430 /nfs/dbraw/zinc/13/94/30/1070139430.db2.gz ZNGHGHYSKUBRPJ-KRWDZBQOSA-N 1 2 454.955 3.634 20 5 JHBDLO COc1cc([N+](=O)[O-])ccc1C[N@H+](Cc1ccccc1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC001307826267 1070201990 /nfs/dbraw/zinc/20/19/90/1070201990.db2.gz ALYKQFODWRBNPV-NHCUHLMSSA-N 1 2 457.527 3.586 20 5 JHBDLO COc1cc([N+](=O)[O-])ccc1C[N@@H+](Cc1ccccc1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC001307826267 1070201999 /nfs/dbraw/zinc/20/19/99/1070201999.db2.gz ALYKQFODWRBNPV-NHCUHLMSSA-N 1 2 457.527 3.586 20 5 JHBDLO CCOc1cc(N2CC[NH+](C[C@H](CC(F)F)NC(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-] ZINC001308733912 1070428270 /nfs/dbraw/zinc/42/82/70/1070428270.db2.gz GJLZBMKPAJZOTE-HNNXBMFYSA-N 1 2 458.506 3.664 20 5 JHBDLO CN(C)c1ccc(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCO[C@H](C(C)(C)C)C2)c[nH+]1 ZINC001314660805 1070785203 /nfs/dbraw/zinc/78/52/03/1070785203.db2.gz KUZAOFKWEFMSIJ-FQEVSTJZSA-N 1 2 465.558 3.614 20 5 JHBDLO Clc1ccc2ccc3ccc(N4CCO[C@@]5(C4)COCC[N@H+](Cc4cccnc4)C5)nc3c2n1 ZINC001164914931 721783760 /nfs/dbraw/zinc/78/37/60/721783760.db2.gz IGOZVCXAKITPQG-SANMLTNESA-N 1 2 475.980 3.939 20 5 JHBDLO Clc1ccc2ccc3ccc(N4CCO[C@@]5(C4)COCC[N@@H+](Cc4cccnc4)C5)nc3c2n1 ZINC001164914931 721783762 /nfs/dbraw/zinc/78/37/62/721783762.db2.gz IGOZVCXAKITPQG-SANMLTNESA-N 1 2 475.980 3.939 20 5 JHBDLO CCCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[NH+]([C@H](C)C(=O)NC2CCCC2)CC1 ZINC001306645298 1069356605 /nfs/dbraw/zinc/35/66/05/1069356605.db2.gz WZILUJUDFZQUNH-LJQANCHMSA-N 1 2 483.617 3.613 20 5 JHBDLO COc1ccc(OC)c(-c2csc(NC(=O)C[N@H+](C)CCc3cccc([N+](=O)[O-])c3)n2)c1 ZINC001307714385 1070140796 /nfs/dbraw/zinc/14/07/96/1070140796.db2.gz AQUJRKOGVFUNQZ-UHFFFAOYSA-N 1 2 456.524 3.849 20 5 JHBDLO COc1ccc(OC)c(-c2csc(NC(=O)C[N@@H+](C)CCc3cccc([N+](=O)[O-])c3)n2)c1 ZINC001307714385 1070140804 /nfs/dbraw/zinc/14/08/04/1070140804.db2.gz AQUJRKOGVFUNQZ-UHFFFAOYSA-N 1 2 456.524 3.849 20 5 JHBDLO CCOC(=O)c1cnn(C2CC[NH+](Cc3ccc(Br)cc3[N+](=O)[O-])CC2)c1C ZINC001307755412 1070168391 /nfs/dbraw/zinc/16/83/91/1070168391.db2.gz FGPSOECOZDFDTR-UHFFFAOYSA-N 1 2 451.321 3.876 20 5 JHBDLO COc1cc(C[N@H+](C)C[C@H]2CN(c3ccccc3)C(=O)O2)c([N+](=O)[O-])cc1OCC(F)F ZINC001308049976 1070293278 /nfs/dbraw/zinc/29/32/78/1070293278.db2.gz GDTGTHIEGYGJAP-INIZCTEOSA-N 1 2 451.426 3.705 20 5 JHBDLO COc1cc(C[N@@H+](C)C[C@H]2CN(c3ccccc3)C(=O)O2)c([N+](=O)[O-])cc1OCC(F)F ZINC001308049976 1070293296 /nfs/dbraw/zinc/29/32/96/1070293296.db2.gz GDTGTHIEGYGJAP-INIZCTEOSA-N 1 2 451.426 3.705 20 5 JHBDLO CC(C)(C)OC(=O)N1CC[C@]2(C1)C[N@H+](Cc1ccc(Br)c([N+](=O)[O-])c1)CCO2 ZINC001308176350 1070336461 /nfs/dbraw/zinc/33/64/61/1070336461.db2.gz FTGUMRVSCRBINN-LJQANCHMSA-N 1 2 456.337 3.569 20 5 JHBDLO CC(C)(C)OC(=O)N1CC[C@]2(C1)C[N@@H+](Cc1ccc(Br)c([N+](=O)[O-])c1)CCO2 ZINC001308176350 1070336482 /nfs/dbraw/zinc/33/64/82/1070336482.db2.gz FTGUMRVSCRBINN-LJQANCHMSA-N 1 2 456.337 3.569 20 5 JHBDLO Cc1nn(-c2ccc(Br)cc2)cc1C[NH+]1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC001308605837 1070399822 /nfs/dbraw/zinc/39/98/22/1070399822.db2.gz TYJTYAZRLAKEFD-UHFFFAOYSA-N 1 2 457.332 3.569 20 5 JHBDLO CN(C)c1ccc(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)CC2CC(F)(F)C2)c[nH+]1 ZINC001314661729 1070786911 /nfs/dbraw/zinc/78/69/11/1070786911.db2.gz YCAGRRPGOCBBSL-UHFFFAOYSA-N 1 2 457.485 3.844 20 5 JHBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ccc3ccc4ccc(Cl)nc4c3n1)C2 ZINC001164823411 720454683 /nfs/dbraw/zinc/45/46/83/720454683.db2.gz JGPIJKBWOQGMMO-FQEVSTJZSA-N 1 2 493.011 3.623 20 5 JHBDLO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[NH+](C[C@H]4CCCO4)CC3)c(Cl)nn2)c1 ZINC001165044933 721926298 /nfs/dbraw/zinc/92/62/98/721926298.db2.gz XGUWEVCGTUTXTG-MRXNPFEDSA-N 1 2 453.877 3.551 20 5 JHBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)nn1)CC2 ZINC001164946441 721980082 /nfs/dbraw/zinc/98/00/82/721980082.db2.gz FVDNTEJAESWYQA-UHFFFAOYSA-N 1 2 492.967 3.676 20 5 JHBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)nn1)CC2 ZINC001164946441 721980088 /nfs/dbraw/zinc/98/00/88/721980088.db2.gz FVDNTEJAESWYQA-UHFFFAOYSA-N 1 2 492.967 3.676 20 5 JHBDLO CCN(CC)c1ccc(Cn2c(CC(C)C)nnc2N2CCC(n3cc([N+](=O)[O-])cn3)CC2)c[nH+]1 ZINC001313678460 1070930162 /nfs/dbraw/zinc/93/01/62/1070930162.db2.gz FAWOSXNDKZRIRP-UHFFFAOYSA-N 1 2 481.605 3.712 20 5 JHBDLO O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2cn(Cc3ccc(Cl)cc3)c[nH+]2)c(Cl)c1 ZINC001309958657 1071029145 /nfs/dbraw/zinc/02/91/45/1071029145.db2.gz CFTSBJCGQZZRRW-UHFFFAOYSA-N 1 2 455.323 3.667 20 5 JHBDLO CCN(CC1CCN(c2cccc[nH+]2)CC1)c1nnc(-c2cccc([N+](=O)[O-])c2)n1CC(C)(C)O ZINC001313778459 1071140396 /nfs/dbraw/zinc/14/03/96/1071140396.db2.gz HXHTYTBPADUNNS-UHFFFAOYSA-N 1 2 479.585 3.762 20 5 JHBDLO CCc1nn(C)cc1NC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001310498098 1068982678 /nfs/dbraw/zinc/98/26/78/1068982678.db2.gz OGBSMXXILILELY-UHFFFAOYSA-N 1 2 454.556 3.969 20 5 JHBDLO CCOC(=O)c1ccnc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@H+]3CC)c1[N+](=O)[O-] ZINC001164660615 719355253 /nfs/dbraw/zinc/35/52/53/719355253.db2.gz WANPNBFSOZLABF-UHFFFAOYSA-N 1 2 490.564 3.861 20 5 JHBDLO CCOC(=O)c1ccnc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@@H+]3CC)c1[N+](=O)[O-] ZINC001164660615 719355256 /nfs/dbraw/zinc/35/52/56/719355256.db2.gz WANPNBFSOZLABF-UHFFFAOYSA-N 1 2 490.564 3.861 20 5 JHBDLO CSc1nc(Cl)c([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)n1 ZINC001164673106 719496833 /nfs/dbraw/zinc/49/68/33/719496833.db2.gz NYKGFFREVUEYJT-UHFFFAOYSA-N 1 2 467.954 3.771 20 5 JHBDLO CSc1nc(Cl)c([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)n1 ZINC001164673106 719496841 /nfs/dbraw/zinc/49/68/41/719496841.db2.gz NYKGFFREVUEYJT-UHFFFAOYSA-N 1 2 467.954 3.771 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@@H+]1CCC[C@H](N2CCOCC2)C1 ZINC001307781258 1070179611 /nfs/dbraw/zinc/17/96/11/1070179611.db2.gz DQGFQCGWTSBALD-SIKLNZKXSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@H+]1CCC[C@H](N2CCOCC2)C1 ZINC001307781258 1070179616 /nfs/dbraw/zinc/17/96/16/1070179616.db2.gz DQGFQCGWTSBALD-SIKLNZKXSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)N1CCC[C@H]([NH+]2CCOCC2)C1 ZINC001307781258 1070179619 /nfs/dbraw/zinc/17/96/19/1070179619.db2.gz DQGFQCGWTSBALD-SIKLNZKXSA-N 1 2 458.946 3.725 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@@H+]1CC[C@@H](Nc2ncccn2)C1 ZINC001308142144 1070327468 /nfs/dbraw/zinc/32/74/68/1070327468.db2.gz TXHMWGBKYRCNQR-XLIONFOSSA-N 1 2 452.902 3.904 20 5 JHBDLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@H+]1CC[C@@H](Nc2ncccn2)C1 ZINC001308142144 1070327480 /nfs/dbraw/zinc/32/74/80/1070327480.db2.gz TXHMWGBKYRCNQR-XLIONFOSSA-N 1 2 452.902 3.904 20 5 JHBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc5ccc6cccnc6c5n4)CC3)C2=O)cs1 ZINC001164824040 720363769 /nfs/dbraw/zinc/36/37/69/720363769.db2.gz HTQBTRWSGXBCKN-UHFFFAOYSA-N 1 2 472.618 3.861 20 5 JHBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc5ccc6cccnc6c5n4)CC3)C2=O)cs1 ZINC001164824040 720363781 /nfs/dbraw/zinc/36/37/81/720363781.db2.gz HTQBTRWSGXBCKN-UHFFFAOYSA-N 1 2 472.618 3.861 20 5 JHBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1cc3ccc(Cl)nc3cc1[N+](=O)[O-])CC2 ZINC001164948180 721981252 /nfs/dbraw/zinc/98/12/52/721981252.db2.gz JVTNIGYYAGFUCW-UHFFFAOYSA-N 1 2 465.941 3.767 20 5 JHBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1cc3ccc(Cl)nc3cc1[N+](=O)[O-])CC2 ZINC001164948180 721981253 /nfs/dbraw/zinc/98/12/53/721981253.db2.gz JVTNIGYYAGFUCW-UHFFFAOYSA-N 1 2 465.941 3.767 20 5 JHBDLO