smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)n1 ZINC000001662834 194130853 /nfs/dbraw/zinc/13/08/53/194130853.db2.gz AMYNTEMFHMIBMZ-UHFFFAOYSA-N -1 0 472.439 2.963 50 5 JFBARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)nc(OC)n1 ZINC000001747080 194133508 /nfs/dbraw/zinc/13/35/08/194133508.db2.gz LKANYGVDEKDBLD-UHFFFAOYSA-N -1 0 465.469 2.517 50 5 JFBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000008400159 194441796 /nfs/dbraw/zinc/44/17/96/194441796.db2.gz PLYYGKSYFRICHF-OXRZLYTFSA-N -1 0 483.477 2.551 50 5 JFBARM O=c1/c(=C/c2cc(I)c([O-])c([N+](=O)[O-])c2)sc2nc3ccccc3n12 ZINC000008439234 194447963 /nfs/dbraw/zinc/44/79/63/194447963.db2.gz OCRBPDYRGGEWNA-QPEQYQDCSA-N -1 0 465.228 2.675 50 5 JFBARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc([N+](=O)[O-])s3)cc2)ncn1 ZINC000016156661 522755391 /nfs/dbraw/zinc/75/53/91/522755391.db2.gz UCPNHGUBBQJUEH-YWEYNIOJSA-N -1 0 461.481 2.908 50 5 JFBARM COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@H](CCSC)C(=O)[O-])cc1 ZINC000027533999 523618357 /nfs/dbraw/zinc/61/83/57/523618357.db2.gz DJLDYKHFOPRUQU-ZJYZBMPFSA-N -1 0 473.507 2.697 50 5 JFBARM C[C@@H](NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1)C(=O)[O-] ZINC000027534015 525036138 /nfs/dbraw/zinc/03/61/38/525036138.db2.gz PXMRQFCWUKGHFL-WIWNTQSISA-N -1 0 462.256 2.718 50 5 JFBARM O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000033632856 526819676 /nfs/dbraw/zinc/81/96/76/526819676.db2.gz TWRLOSUGBPIHFJ-OGHNNQOOSA-N -1 0 476.314 2.695 50 5 JFBARM COc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c([N+](=O)[O-])cc1OC ZINC000002312005 554143770 /nfs/dbraw/zinc/14/37/70/554143770.db2.gz DDHSMXXCOCDJBJ-UHFFFAOYSA-N -1 0 473.467 2.764 50 5 JFBARM Cc1c(OCC(=O)N2CCC(C(=O)NCCCC(=O)[O-])CC2)ccc2c3ccccc3c(=O)oc12 ZINC000009435920 555207574 /nfs/dbraw/zinc/20/75/74/555207574.db2.gz DKFBBLBRTGMXMS-UHFFFAOYSA-N -1 0 480.517 2.853 50 5 JFBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC ZINC000020583661 555837163 /nfs/dbraw/zinc/83/71/63/555837163.db2.gz SSNDNVITUQHUJA-UHFFFAOYSA-N -1 0 498.473 2.604 50 5 JFBARM C[C@@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1)C(=O)[O-] ZINC000027534009 556293630 /nfs/dbraw/zinc/29/36/30/556293630.db2.gz KOHWNCSOZLMIIW-WIWNTQSISA-N -1 0 462.256 2.718 50 5 JFBARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006350090 194424965 /nfs/dbraw/zinc/42/49/65/194424965.db2.gz CPBIZECIIFGORJ-NYYWCZLTSA-N -1 0 455.452 2.846 50 5 JFBARM COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000013546494 521952932 /nfs/dbraw/zinc/95/29/32/521952932.db2.gz DPLHZJWOUXDHNP-VGOFMYFVSA-N -1 0 495.229 2.967 50 5 JFBARM COc1ccc(C(=O)Nc2c(N)nc(SCc3ccc([N+](=O)[O-])cc3)[n-]c2=O)cc1OC ZINC000002712640 554298400 /nfs/dbraw/zinc/29/84/00/554298400.db2.gz QXTOGNINDZMGBE-UHFFFAOYSA-N -1 0 457.468 2.822 50 5 JFBARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)n1 ZINC000002779341 554341539 /nfs/dbraw/zinc/34/15/39/554341539.db2.gz SRSNQARBGNJJGR-UHFFFAOYSA-N -1 0 458.412 2.655 50 5 JFBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 ZINC000002829116 554367261 /nfs/dbraw/zinc/36/72/61/554367261.db2.gz LLXKGJWPKZPMKD-UHFFFAOYSA-N -1 0 461.521 2.917 50 5 JFBARM COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1 ZINC000002979792 554417511 /nfs/dbraw/zinc/41/75/11/554417511.db2.gz BOGWOQYCBWREKM-DTBYZMGXSA-N -1 0 455.467 2.990 50 5 JFBARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C ZINC000008882933 554777854 /nfs/dbraw/zinc/77/78/54/554777854.db2.gz RCXGVMLGPYWLKG-LJQANCHMSA-N -1 0 491.884 2.511 50 5 JFBARM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C ZINC000009234641 555008130 /nfs/dbraw/zinc/00/81/30/555008130.db2.gz QKQUJGUCEXJUBT-CSKARUKUSA-N -1 0 466.450 2.866 50 5 JFBARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCCCCC1 ZINC000009493899 555277131 /nfs/dbraw/zinc/27/71/31/555277131.db2.gz FAECOPKOYUWOHS-UHFFFAOYSA-N -1 0 461.496 2.955 50 5 JFBARM CCOC(=O)N1CCN([C@@H](c2sc3nc(CC)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015391760 555903598 /nfs/dbraw/zinc/90/35/98/555903598.db2.gz QGOXWROEMUPZTG-MRXNPFEDSA-N -1 0 460.516 2.831 50 5 JFBARM CC(C)C[C@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCOCC1 ZINC000012560528 556052623 /nfs/dbraw/zinc/05/26/23/556052623.db2.gz VNPLLZLHVWUHEX-OAQYLSRUSA-N -1 0 490.582 2.872 50 5 JFBARM O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000015906765 556063932 /nfs/dbraw/zinc/06/39/32/556063932.db2.gz TWRLOSUGBPIHFJ-XNJGSVPQSA-N -1 0 476.314 2.695 50 5 JFBARM C[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br)C(=O)[O-] ZINC000027534023 556293539 /nfs/dbraw/zinc/29/35/39/556293539.db2.gz HLLZSZHNVIHLMW-OKHBPPCESA-N -1 0 462.256 2.718 50 5 JFBARM CC(C)[C@@H](NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000008720969 569598297 /nfs/dbraw/zinc/59/82/97/569598297.db2.gz REJAVJVORNPHFP-LRFDDAOPSA-N -1 0 480.271 2.947 50 5 JFBARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101765041 569803913 /nfs/dbraw/zinc/80/39/13/569803913.db2.gz LGJHYENYZKILBQ-KRWDZBQOSA-N -1 0 455.471 2.743 50 5 JFBARM C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)[C@@H]2[C@@H](C)O1 ZINC000102778956 569823677 /nfs/dbraw/zinc/82/36/77/569823677.db2.gz LUOMEPYOYBJMST-BUSGDNOQSA-N -1 0 468.441 2.542 50 5 JFBARM Cc1cccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)c1 ZINC000102782290 569823877 /nfs/dbraw/zinc/82/38/77/569823877.db2.gz VIKGSKDCLWACFL-HMWXEIDOSA-N -1 0 464.478 2.711 50 5 JFBARM COc1cc(N2C(=O)[C@@H]3ON=C(c4ccc(Br)cc4)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000103991977 569839772 /nfs/dbraw/zinc/83/97/72/569839772.db2.gz VAOUZQHWGAIHCX-NVXWUHKLSA-N -1 0 460.240 2.967 50 5 JFBARM CCOC(=O)C1CCN(C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)CC1 ZINC000012465391 520565202 /nfs/dbraw/zinc/56/52/02/520565202.db2.gz OHZAZBLNCVEVQE-LJQANCHMSA-N -1 0 475.885 2.636 50 5 JFBARM CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[n-]c1=O ZINC000045900363 521227693 /nfs/dbraw/zinc/22/76/93/521227693.db2.gz KDSVUYQLAJDWBD-UHFFFAOYSA-N -1 0 454.468 2.819 50 5 JFBARM COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CCSC)C(=O)[O-])cc1 ZINC000013523626 523619469 /nfs/dbraw/zinc/61/94/69/523619469.db2.gz VSBHMDXHSMCLQI-UZNZLNSGSA-N -1 0 473.507 2.697 50 5 JFBARM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@@H]43)C2=O)cc1 ZINC000009122794 524396266 /nfs/dbraw/zinc/39/62/66/524396266.db2.gz AXULXQUQDJDKTA-XXBNENTESA-N -1 0 450.451 2.788 50 5 JFBARM NC(=O)C1CCN([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036666281 526857819 /nfs/dbraw/zinc/85/78/19/526857819.db2.gz PLUKWZNRCYPMET-INIZCTEOSA-N -1 0 468.495 2.951 50 5 JFBARM CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1cc(C(=O)c2cc(OC)ccc2[O-])cn1 ZINC000009715423 555447620 /nfs/dbraw/zinc/44/76/20/555447620.db2.gz PGBIAJHMUJYTOZ-UHFFFAOYSA-N -1 0 474.495 2.756 50 5 JFBARM COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1 ZINC000020583658 555837138 /nfs/dbraw/zinc/83/71/38/555837138.db2.gz AOJQZMDFECEOER-UHFFFAOYSA-N -1 0 468.447 2.595 50 5 JFBARM COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N[C@H](CC(C)C)C(=O)[O-])cc1 ZINC000012382151 555970837 /nfs/dbraw/zinc/97/08/37/555970837.db2.gz BOGWOQYCBWREKM-UMSHPIDHSA-N -1 0 455.467 2.990 50 5 JFBARM C[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1)C(=O)[O-] ZINC000027534012 556293503 /nfs/dbraw/zinc/29/35/03/556293503.db2.gz KOHWNCSOZLMIIW-RCEBRVLHSA-N -1 0 462.256 2.718 50 5 JFBARM O=C(NCCCN1CCOCC1)c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000008685611 562952529 /nfs/dbraw/zinc/95/25/29/562952529.db2.gz AAFGIQSTTNXKHE-UHFFFAOYSA-N -1 0 482.946 2.501 50 5 JFBARM O=C([O-])[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)NC(=O)OCc1ccccc1 ZINC000038226572 569801113 /nfs/dbraw/zinc/80/11/13/569801113.db2.gz GHVOUAVUVLSUDB-INIZCTEOSA-N -1 0 455.383 2.611 50 5 JFBARM O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1[O-])[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2 ZINC000102723164 569817332 /nfs/dbraw/zinc/81/73/32/569817332.db2.gz CXJBOGIOWQBSGB-SQWLQELKSA-N -1 0 455.473 2.846 50 5 JFBARM Cc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)cc1 ZINC000102779036 569823735 /nfs/dbraw/zinc/82/37/35/569823735.db2.gz NLJFZWILDCTVKR-HMWXEIDOSA-N -1 0 464.478 2.711 50 5 JFBARM COc1ccc2nc(NC(=O)C(=O)c3c(C)[n-]n(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3=O)sc2c1 ZINC000104161632 569842270 /nfs/dbraw/zinc/84/22/70/569842270.db2.gz LLQKWSVVPCVHPN-INIZCTEOSA-N -1 0 498.433 2.668 50 5 JFBARM CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@H](c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000225497562 569999962 /nfs/dbraw/zinc/99/99/62/569999962.db2.gz DRPLKODMLUCYHT-IBGZPJMESA-N -1 0 474.495 2.899 50 5 JFBARM CCOC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@H](c2cc([N+](=O)[O-])ccc2[O-])[C@@H]1C(=O)OCC ZINC000016805034 521142362 /nfs/dbraw/zinc/14/23/62/521142362.db2.gz UJBMHTQZNUGEQA-MBNYWOFBSA-N -1 0 454.482 2.811 50 5 JFBARM O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000009090496 554891437 /nfs/dbraw/zinc/89/14/37/554891437.db2.gz TWRLOSUGBPIHFJ-PBFPGSCMSA-N -1 0 476.314 2.695 50 5 JFBARM CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000016975017 556193496 /nfs/dbraw/zinc/19/34/96/556193496.db2.gz YUVRXADNUIKZLP-LJQANCHMSA-N -1 0 474.495 2.899 50 5 JFBARM O=C([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000013071469 556269550 /nfs/dbraw/zinc/26/95/50/556269550.db2.gz WUFGAXYFWBQLJH-UHFFFAOYSA-N -1 0 459.402 2.823 50 5 JFBARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1 ZINC000001774964 194137834 /nfs/dbraw/zinc/13/78/34/194137834.db2.gz FNPPHVLYVGMZMZ-XBXARRHUSA-N -1 0 461.481 2.908 50 5 in-vitro JFBARM CCOC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OCC)C1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000016447425 520542863 /nfs/dbraw/zinc/54/28/63/520542863.db2.gz UHLRNWDDAIOTPB-HNNXBMFYSA-N -1 0 476.482 2.781 50 5 JFBARM COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1 ZINC000027533979 523617919 /nfs/dbraw/zinc/61/79/19/523617919.db2.gz TYTJSDJRYGGGJF-DTBYZMGXSA-N -1 0 455.467 2.990 50 5 JFBARM CC(C)[C@@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000002821414 554364406 /nfs/dbraw/zinc/36/44/06/554364406.db2.gz REJAVJVORNPHFP-RCBBPTIPSA-N -1 0 480.271 2.947 50 5 JFBARM CC(C)[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000002821412 554364454 /nfs/dbraw/zinc/36/44/54/554364454.db2.gz REJAVJVORNPHFP-OVHOFWQVSA-N -1 0 480.271 2.947 50 5 JFBARM C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)[C@@H]2[C@H](C)O1 ZINC000009450822 555223229 /nfs/dbraw/zinc/22/32/29/555223229.db2.gz LUOMEPYOYBJMST-LERLXCPZSA-N -1 0 468.441 2.542 50 5 JFBARM Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000023157684 556026228 /nfs/dbraw/zinc/02/62/28/556026228.db2.gz LYNIHCAIGXIPHH-QGZVFWFLSA-N -1 0 468.495 2.853 50 5 JFBARM COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N[C@H](CC(C)C)C(=O)[O-])cc1 ZINC000027533982 556293648 /nfs/dbraw/zinc/29/36/48/556293648.db2.gz TYTJSDJRYGGGJF-QRRJMBGHSA-N -1 0 455.467 2.990 50 5 JFBARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)c1C(=O)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000104194491 569842797 /nfs/dbraw/zinc/84/27/97/569842797.db2.gz JXPSWAGQPVXZHS-OAHLLOKOSA-N -1 0 490.772 2.611 50 5 JFBARM CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000225497522 570000055 /nfs/dbraw/zinc/00/00/55/570000055.db2.gz DRPLKODMLUCYHT-LJQANCHMSA-N -1 0 474.495 2.899 50 5 JFBARM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@H]43)C2=O)cc1 ZINC000230036439 570043890 /nfs/dbraw/zinc/04/38/90/570043890.db2.gz AXULXQUQDJDKTA-WMZHIEFXSA-N -1 0 450.451 2.788 50 5 JFBARM O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1 ZINC000020762411 195218602 /nfs/dbraw/zinc/21/86/02/195218602.db2.gz UQDAJKIGNVEANT-UHFFFAOYSA-N -1 0 456.411 2.726 50 5 JFBARM O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(F)c([N+](=O)[O-])c1 ZINC000020762375 195218623 /nfs/dbraw/zinc/21/86/23/195218623.db2.gz JJTCGEJFGZXECI-UHFFFAOYSA-N -1 0 474.401 2.865 50 5 JFBARM Cc1c([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cccc1[N+](=O)[O-] ZINC000020762334 195218668 /nfs/dbraw/zinc/21/86/68/195218668.db2.gz PCVYDQSIRXSSMY-UHFFFAOYSA-N -1 0 458.477 2.957 50 5 JFBARM COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N[C@H](CCSC)C(=O)[O-])cc1 ZINC000013523630 523619307 /nfs/dbraw/zinc/61/93/07/523619307.db2.gz VSBHMDXHSMCLQI-ZJYZBMPFSA-N -1 0 473.507 2.697 50 5 JFBARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000003000286 524591218 /nfs/dbraw/zinc/59/12/18/524591218.db2.gz MLOJAOWCWCBLPN-UHFFFAOYSA-N -1 0 457.468 2.820 50 5 JFBARM NC(=O)C1CCN([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036666278 526857373 /nfs/dbraw/zinc/85/73/73/526857373.db2.gz PLUKWZNRCYPMET-MRXNPFEDSA-N -1 0 468.495 2.951 50 5 JFBARM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CCCC3 ZINC000002780703 554341841 /nfs/dbraw/zinc/34/18/41/554341841.db2.gz TVFDXNRJQMYNPO-UHFFFAOYSA-N -1 0 454.468 2.775 50 5 JFBARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)ncn1 ZINC000006260633 554523267 /nfs/dbraw/zinc/52/32/67/554523267.db2.gz ZOUCSHRDSFNYNL-NYYWCZLTSA-N -1 0 455.452 2.846 50 5 JFBARM O=C([O-])CCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 ZINC000013562052 555495912 /nfs/dbraw/zinc/49/59/12/555495912.db2.gz FGTSRBYXUNTCLC-JLHYYAGUSA-N -1 0 466.244 2.702 50 5 JFBARM C[C@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1)C(=O)[O-] ZINC000012381016 555969735 /nfs/dbraw/zinc/96/97/35/555969735.db2.gz BEDGAPREVZBDKH-YAFRSCOQSA-N -1 0 462.256 2.718 50 5 JFBARM C[C@@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1)C(=O)[O-] ZINC000012381017 555969778 /nfs/dbraw/zinc/96/97/78/555969778.db2.gz BEDGAPREVZBDKH-HPUUJOOBSA-N -1 0 462.256 2.718 50 5 JFBARM COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1 ZINC000012382150 555970895 /nfs/dbraw/zinc/97/08/95/555970895.db2.gz BOGWOQYCBWREKM-ACSPXDACSA-N -1 0 455.467 2.990 50 5 JFBARM COc1ccc([O-])c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])c2)c1 ZINC000012538392 556011809 /nfs/dbraw/zinc/01/18/09/556011809.db2.gz GWJVWAPOUDRTMM-UHFFFAOYSA-N -1 0 472.479 2.510 50 5 JFBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000033026857 563110431 /nfs/dbraw/zinc/11/04/31/563110431.db2.gz YVPUBVNXODRPSF-UHFFFAOYSA-N -1 0 498.517 2.895 50 5 JFBARM O=C(CN1C(=O)S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000036384369 563128497 /nfs/dbraw/zinc/12/84/97/563128497.db2.gz CQBZNNIXZKECFG-UNOMPAQXSA-N -1 0 484.490 2.812 50 5 JFBARM Cc1cccc(-c2c3c(c4n2CCO[C@@H]4c2cc([N+](=O)[O-])ccc2[O-])n(C)c(=O)n(C)c3=O)c1 ZINC000064788236 569628339 /nfs/dbraw/zinc/62/83/39/569628339.db2.gz WWGQXVXGJQDTGM-JOCHJYFZSA-N -1 0 462.462 2.748 50 5 JFBARM C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)[C@H]2[C@H](C)O1 ZINC000248020384 570072873 /nfs/dbraw/zinc/07/28/73/570072873.db2.gz LUOMEPYOYBJMST-NOIAWWCKSA-N -1 0 468.441 2.542 50 5 JFBARM O=c1c(=Cc2cc(I)c([O-])c([N+](=O)[O-])c2)sc2nc3ccccc3n12 ZINC000252671745 570092522 /nfs/dbraw/zinc/09/25/22/570092522.db2.gz OCRBPDYRGGEWNA-UHFFFAOYSA-N -1 0 465.228 2.675 50 5 JFBARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)nc(OC)n1 ZINC000016346510 522755998 /nfs/dbraw/zinc/75/59/98/522755998.db2.gz PBAOQALLNQNCFN-UHFFFAOYSA-N -1 0 474.455 2.847 50 5 JFBARM Cc1ccc([O-])c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])c2)c1 ZINC000033586790 525339682 /nfs/dbraw/zinc/33/96/82/525339682.db2.gz YRXPAXAFNQXMAI-UHFFFAOYSA-N -1 0 456.480 2.810 50 5 JFBARM COc1ccc(S(=O)(=O)[N-]c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000002284491 554132680 /nfs/dbraw/zinc/13/26/80/554132680.db2.gz VQWPIIIFZDZULI-UHFFFAOYSA-N -1 0 455.495 2.694 50 5 JFBARM O=C(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1[N+](=O)[O-] ZINC000002551746 554235377 /nfs/dbraw/zinc/23/53/77/554235377.db2.gz HHCZYPIWYYPWCR-UHFFFAOYSA-N -1 0 463.522 2.979 50 5 JFBARM O=C([O-])c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000009358856 555122752 /nfs/dbraw/zinc/12/27/52/555122752.db2.gz XOAWLYDXCTYXSQ-GOSISDBHSA-N -1 0 492.410 2.766 50 5 JFBARM O=C(C[N-]S(=O)(=O)c1c(F)cc(F)cc1Br)OCc1ccc([N+](=O)[O-])cc1 ZINC000009465296 555239311 /nfs/dbraw/zinc/23/93/11/555239311.db2.gz QXFRDVNLMRHVCP-UHFFFAOYSA-N -1 0 465.228 2.657 50 5 JFBARM CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000016975051 556193537 /nfs/dbraw/zinc/19/35/37/556193537.db2.gz PACFCKDJISKWGP-SFHVURJKSA-N -1 0 460.468 2.509 50 5 JFBARM O=C([N-]N1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O)c1ccccc1[N+](=O)[O-] ZINC000100039561 569751826 /nfs/dbraw/zinc/75/18/26/569751826.db2.gz RWVFSCCSCRPZGV-UHFFFAOYSA-N -1 0 451.307 2.505 50 5 JFBARM COc1nccc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000217461443 569880045 /nfs/dbraw/zinc/88/00/45/569880045.db2.gz FLLMZSUSTHRJAP-NYYWCZLTSA-N -1 0 455.452 2.846 50 5 JFBARM O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccccc2[N+](=O)[O-])C3=O)cc1 ZINC000009299681 194672819 /nfs/dbraw/zinc/67/28/19/194672819.db2.gz CDAQMFOIZKVYCI-UHFFFAOYSA-N -1 0 452.400 2.926 50 5 JFBARM COc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1 ZINC000020762339 195218537 /nfs/dbraw/zinc/21/85/37/195218537.db2.gz AIMOXVWQNBZZOF-UHFFFAOYSA-N -1 0 474.476 2.657 50 5 JFBARM O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1 ZINC000020762406 195218672 /nfs/dbraw/zinc/21/86/72/195218672.db2.gz WJAUMKBDDABVQS-UHFFFAOYSA-N -1 0 456.411 2.726 50 5 JFBARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc([N+](=O)[O-])s3)cc2)nc(OC)n1 ZINC000033424190 522756382 /nfs/dbraw/zinc/75/63/82/522756382.db2.gz FRRRENVCJJVMSH-UITAMQMPSA-N -1 0 491.507 2.916 50 5 JFBARM O=C(CN1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000033362759 526715217 /nfs/dbraw/zinc/71/52/17/526715217.db2.gz CQBZNNIXZKECFG-XDHOZWIPSA-N -1 0 484.490 2.812 50 5 JFBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCC3)ccc2O)ccc1Cl ZINC000033048032 527340321 /nfs/dbraw/zinc/34/03/21/527340321.db2.gz DTJKUAKVLPWJSO-UHFFFAOYSA-N -1 0 461.905 2.539 50 5 JFBARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000006093014 554504943 /nfs/dbraw/zinc/50/49/43/554504943.db2.gz ISUSMYAEXZUBRW-UHFFFAOYSA-N -1 0 465.451 2.624 50 5 JFBARM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCC ZINC000013955268 555659573 /nfs/dbraw/zinc/65/95/73/555659573.db2.gz ZCLBDUUTMWKYAN-AATRIKPKSA-N -1 0 473.223 2.956 50 5 JFBARM CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1cc(C(=O)c2cc(F)ccc2[O-])cn1 ZINC000012538390 556011883 /nfs/dbraw/zinc/01/18/83/556011883.db2.gz IXTJZVSJMWTNQD-UHFFFAOYSA-N -1 0 462.459 2.887 50 5 JFBARM COc1cc(N2C(=O)[C@@H]3ON=C(c4ccc(Br)cc4)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000103991973 569839721 /nfs/dbraw/zinc/83/97/21/569839721.db2.gz VAOUZQHWGAIHCX-DOTOQJQBSA-N -1 0 460.240 2.967 50 5 JFBARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)c1C(=O)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000104194490 569842829 /nfs/dbraw/zinc/84/28/29/569842829.db2.gz JXPSWAGQPVXZHS-HNNXBMFYSA-N -1 0 490.772 2.611 50 5 JFBARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)s1 ZINC000001662833 194130909 /nfs/dbraw/zinc/13/09/09/194130909.db2.gz SBXGFPWVFMANJE-UHFFFAOYSA-N -1 0 478.468 2.970 50 5 JFBARM O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2)cc1 ZINC000016361027 527361970 /nfs/dbraw/zinc/36/19/70/527361970.db2.gz VSGZZRPZEMZUBZ-UHFFFAOYSA-N -1 0 499.578 2.705 50 5 JFBARM O=C([O-])C1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3[N+](=O)[O-])ccc2Cl)CC1 ZINC000016213023 527565094 /nfs/dbraw/zinc/56/50/94/527565094.db2.gz HDKSVNXGJUYQHO-UHFFFAOYSA-N -1 0 467.887 2.986 50 5 JFBARM COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc([N+](=O)[O-])c1 ZINC000003316130 554449684 /nfs/dbraw/zinc/44/96/84/554449684.db2.gz GYARCGOJUKORSG-UHFFFAOYSA-N -1 0 462.465 2.891 50 5 JFBARM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(NNC(=S)NCc2ccco2)c([N+](=O)[O-])c1 ZINC000009509644 555297731 /nfs/dbraw/zinc/29/77/31/555297731.db2.gz OFLQETDSBGMYOT-UHFFFAOYSA-N -1 0 491.507 2.678 50 5 JFBARM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000009714857 555445371 /nfs/dbraw/zinc/44/53/71/555445371.db2.gz CJGLALWGZLDDAZ-UHFFFAOYSA-N -1 0 455.514 2.579 50 5 JFBARM COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCOCC4)sc3c2)c([N+](=O)[O-])c1 ZINC000025146749 556185274 /nfs/dbraw/zinc/18/52/74/556185274.db2.gz ZYAJEZIODJMGFH-UHFFFAOYSA-N -1 0 450.498 2.851 50 5 JFBARM COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](CCSC)C(=O)[O-])cc1 ZINC000027533996 556293568 /nfs/dbraw/zinc/29/35/68/556293568.db2.gz DJLDYKHFOPRUQU-UZNZLNSGSA-N -1 0 473.507 2.697 50 5 JFBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1 ZINC000033026708 569621327 /nfs/dbraw/zinc/62/13/27/569621327.db2.gz GWLBNUYEGWRXIX-UHFFFAOYSA-N -1 0 476.555 2.545 50 5 JFBARM O=C([N-]N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O)c1ccccc1[N+](=O)[O-] ZINC000101141630 569784276 /nfs/dbraw/zinc/78/42/76/569784276.db2.gz NZBWPRALDYQSSZ-UHFFFAOYSA-N -1 0 451.307 2.505 50 5 JFBARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101765044 569803875 /nfs/dbraw/zinc/80/38/75/569803875.db2.gz LGJHYENYZKILBQ-QGZVFWFLSA-N -1 0 455.471 2.743 50 5 JFBARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101765063 569804076 /nfs/dbraw/zinc/80/40/76/569804076.db2.gz CCCYZMFUYASYTF-KRWDZBQOSA-N -1 0 455.471 2.743 50 5 JFBARM CCOc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1 ZINC000245327364 570065097 /nfs/dbraw/zinc/06/50/97/570065097.db2.gz OSRVJYXTQCGHJM-LJQANCHMSA-N -1 0 465.466 2.642 50 5 JFBARM C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)[C@H]2[C@@H](C)O1 ZINC000248020382 570072839 /nfs/dbraw/zinc/07/28/39/570072839.db2.gz LUOMEPYOYBJMST-LLHUAEEESA-N -1 0 468.441 2.542 50 5 JFBARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)nc(C)n1 ZINC000001770364 194136480 /nfs/dbraw/zinc/13/64/80/194136480.db2.gz ZSNHJFPLPJXCIS-UHFFFAOYSA-N -1 0 457.468 2.820 50 5 JFBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O ZINC000020762380 195218634 /nfs/dbraw/zinc/21/86/34/195218634.db2.gz YQXRLHMBOBUHLF-UHFFFAOYSA-N -1 0 486.437 2.735 50 5 JFBARM CCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OCC)C1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000016447427 520543178 /nfs/dbraw/zinc/54/31/78/520543178.db2.gz UHLRNWDDAIOTPB-OAHLLOKOSA-N -1 0 476.482 2.781 50 5 JFBARM CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000016975056 525224963 /nfs/dbraw/zinc/22/49/63/525224963.db2.gz DXGNUBHSAHNZBX-LJQANCHMSA-N -1 0 474.495 2.899 50 5 JFBARM O=C(Cn1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c2ccccc21)Nc1ccc2c(c1)OCO2 ZINC000008744410 554647464 /nfs/dbraw/zinc/64/74/64/554647464.db2.gz QXMCOHTYDNPUPL-FNORWQNLSA-N -1 0 475.417 2.876 50 5 JFBARM CC(C)NC(=O)C1CCN(C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)CC1 ZINC000009762411 555487433 /nfs/dbraw/zinc/48/74/33/555487433.db2.gz JHHFETWKDPFIAY-HXUWFJFHSA-N -1 0 488.928 2.597 50 5 JFBARM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009980702 555581281 /nfs/dbraw/zinc/58/12/81/555581281.db2.gz UNSFSGQCMXKRHK-UHFFFAOYSA-N -1 0 477.476 2.958 50 5 JFBARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)n1 ZINC000012137728 555915393 /nfs/dbraw/zinc/91/53/93/555915393.db2.gz XCYTZWLHDCKRBS-UHFFFAOYSA-N -1 0 457.468 2.820 50 5 JFBARM CCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(C(=O)OC)c2)C1=O ZINC000096422943 569740431 /nfs/dbraw/zinc/74/04/31/569740431.db2.gz IDXWFGIADFPQKK-NDENLUEZSA-N -1 0 491.460 2.928 50 5 JFBARM O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2 ZINC000102723170 569817269 /nfs/dbraw/zinc/81/72/69/569817269.db2.gz CXJBOGIOWQBSGB-OFQRWUPVSA-N -1 0 455.473 2.846 50 5 JFBARM O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2 ZINC000102723174 569817309 /nfs/dbraw/zinc/81/73/09/569817309.db2.gz CXJBOGIOWQBSGB-IJEWVQPXSA-N -1 0 455.473 2.846 50 5 JFBARM CCOC(=O)C1CCN(C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)CC1 ZINC000009762929 520566308 /nfs/dbraw/zinc/56/63/08/520566308.db2.gz OHZAZBLNCVEVQE-IBGZPJMESA-N -1 0 475.885 2.636 50 5 JFBARM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@@H]43)C2=O)cc1 ZINC000009122793 524394930 /nfs/dbraw/zinc/39/49/30/524394930.db2.gz AXULXQUQDJDKTA-AUSIDOKSSA-N -1 0 450.451 2.788 50 5 JFBARM CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000016474713 525219578 /nfs/dbraw/zinc/21/95/78/525219578.db2.gz DXEPCBJHSSSJTO-SFHVURJKSA-N -1 0 460.468 2.509 50 5 JFBARM COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000009612814 555446765 /nfs/dbraw/zinc/44/67/65/555446765.db2.gz NZFKUNAKWWIPPZ-UHFFFAOYSA-N -1 0 469.541 2.887 50 5 JFBARM CC(C)NC(=O)C1CCN(C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)CC1 ZINC000009762412 555487503 /nfs/dbraw/zinc/48/75/03/555487503.db2.gz JHHFETWKDPFIAY-FQEVSTJZSA-N -1 0 488.928 2.597 50 5 JFBARM Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCN(C(=O)c4ccco4)CC3)c([O-])n2n1 ZINC000023157681 556025762 /nfs/dbraw/zinc/02/57/62/556025762.db2.gz LYNIHCAIGXIPHH-KRWDZBQOSA-N -1 0 468.495 2.853 50 5 JFBARM CC(C)C[C@@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCOCC1 ZINC000012560526 556052568 /nfs/dbraw/zinc/05/25/68/556052568.db2.gz VNPLLZLHVWUHEX-NRFANRHFSA-N -1 0 490.582 2.872 50 5 JFBARM O=C(Nc1ccccc1F)C(=O)c1c(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000100742099 569768480 /nfs/dbraw/zinc/76/84/80/569768480.db2.gz FHVYAFKGHSZRLJ-IBGZPJMESA-N -1 0 474.404 2.945 50 5 JFBARM O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2 ZINC000102723168 569817322 /nfs/dbraw/zinc/81/73/22/569817322.db2.gz CXJBOGIOWQBSGB-IIAWOOMASA-N -1 0 455.473 2.846 50 5 JFBARM COc1cc(N2C(=O)[C@H]3ON=C(c4ccc(Br)cc4)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000103991967 569839744 /nfs/dbraw/zinc/83/97/44/569839744.db2.gz VAOUZQHWGAIHCX-RDJZCZTQSA-N -1 0 460.240 2.967 50 5 JFBARM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]c2ccc(F)c([N+](=O)[O-])c2)s1 ZINC000020762391 195218570 /nfs/dbraw/zinc/21/85/70/195218570.db2.gz DKOGLJPMFUGHKY-UHFFFAOYSA-N -1 0 462.440 2.787 50 5 JFBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1 ZINC000020762350 195218651 /nfs/dbraw/zinc/21/86/51/195218651.db2.gz CJQCKCGQGVKNAI-UHFFFAOYSA-N -1 0 474.476 2.657 50 5 JFBARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C ZINC000008882928 524345327 /nfs/dbraw/zinc/34/53/27/524345327.db2.gz RCXGVMLGPYWLKG-IBGZPJMESA-N -1 0 491.884 2.511 50 5 JFBARM COc1ccc(C(=O)Nc2c(N)nc(SCc3cccc([N+](=O)[O-])c3)[n-]c2=O)cc1OC ZINC000002712648 554298324 /nfs/dbraw/zinc/29/83/24/554298324.db2.gz CFOIGWXDQRTJSA-UHFFFAOYSA-N -1 0 457.468 2.822 50 5 JFBARM O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1 ZINC000002730820 554314957 /nfs/dbraw/zinc/31/49/57/554314957.db2.gz RUNITGAKSKHUTC-UHFFFAOYSA-N -1 0 486.297 2.718 50 5 JFBARM O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000008913985 554807107 /nfs/dbraw/zinc/80/71/07/554807107.db2.gz ONZDGOPQZWNPHF-UHFFFAOYSA-N -1 0 483.510 2.796 50 5 JFBARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009613495 555449093 /nfs/dbraw/zinc/44/90/93/555449093.db2.gz WBTOMTSTZPVVFI-UHFFFAOYSA-N -1 0 489.535 2.941 50 5 JFBARM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OC ZINC000013955266 555659617 /nfs/dbraw/zinc/65/96/17/555659617.db2.gz UHAJDQGWWHIACB-SNAWJCMRSA-N -1 0 459.196 2.566 50 5 JFBARM O=C([O-])CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1 ZINC000015857427 556025259 /nfs/dbraw/zinc/02/52/59/556025259.db2.gz PDPDDQZCUMFGGG-LFIBNONCSA-N -1 0 462.256 2.719 50 5 JFBARM COc1ccc(NC(=O)CCn2cnc([N+](=O)[O-])c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000024745652 556147767 /nfs/dbraw/zinc/14/77/67/556147767.db2.gz IZEBJDVVGDUNJN-UHFFFAOYSA-N -1 0 463.447 2.769 50 5 JFBARM CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCCC(=O)[O-])[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000016975061 556193607 /nfs/dbraw/zinc/19/36/07/556193607.db2.gz DXGNUBHSAHNZBX-IBGZPJMESA-N -1 0 474.495 2.899 50 5 JFBARM C[C@@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br)C(=O)[O-] ZINC000027534021 556293551 /nfs/dbraw/zinc/29/35/51/556293551.db2.gz HLLZSZHNVIHLMW-FFCYNSPCSA-N -1 0 462.256 2.718 50 5 JFBARM CC(C)[C@H](NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000008720967 569598281 /nfs/dbraw/zinc/59/82/81/569598281.db2.gz REJAVJVORNPHFP-WQMJKPAKSA-N -1 0 480.271 2.947 50 5 JFBARM NC(=O)C(O)=C(C(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1nc2ccccc2s1 ZINC000100721428 569767605 /nfs/dbraw/zinc/76/76/05/569767605.db2.gz XWTNDXMWZDIPNW-GFCCVEGCSA-N -1 0 481.273 2.857 50 5 JFBARM O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000195529135 569873448 /nfs/dbraw/zinc/87/34/48/569873448.db2.gz TWRLOSUGBPIHFJ-AHIWAGSCSA-N -1 0 476.314 2.695 50 5 JFBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000252672180 570092776 /nfs/dbraw/zinc/09/27/76/570092776.db2.gz PLYYGKSYFRICHF-LJQANCHMSA-N -1 0 483.477 2.551 50 5 JFBARM CCOc1c(I)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC ZINC000012354373 520609022 /nfs/dbraw/zinc/60/90/22/520609022.db2.gz XTITUGZPOSWPJJ-SNAWJCMRSA-N -1 0 459.196 2.566 50 5 JFBARM CCc1nnc(NS(=O)(=O)c2ccc([N-]c3c4nonc4c([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1 ZINC000016309587 522777282 /nfs/dbraw/zinc/77/72/82/522777282.db2.gz CEHBRBGXBRDLSI-UHFFFAOYSA-N -1 0 492.455 2.998 50 5 JFBARM NC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000014943769 526972655 /nfs/dbraw/zinc/97/26/55/526972655.db2.gz KVVYMIKSWPHUSH-DFFZLKDPSA-N -1 0 497.895 2.984 50 5 JFBARM COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@H](CC(C)C)C(=O)[O-])cc1 ZINC000002979794 554417542 /nfs/dbraw/zinc/41/75/42/554417542.db2.gz BOGWOQYCBWREKM-QRRJMBGHSA-N -1 0 455.467 2.990 50 5 JFBARM COc1ccccc1NC(=O)COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OC ZINC000008768435 554668938 /nfs/dbraw/zinc/66/89/38/554668938.db2.gz LSPPZCBOTZKUHM-VQHVLOKHSA-N -1 0 468.422 2.589 50 5 JFBARM CCOC(=O)N1CCN([C@H](c2sc3nc(CC)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015391758 555903649 /nfs/dbraw/zinc/90/36/49/555903649.db2.gz QGOXWROEMUPZTG-INIZCTEOSA-N -1 0 460.516 2.831 50 5 JFBARM CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000016975046 556193579 /nfs/dbraw/zinc/19/35/79/556193579.db2.gz PACFCKDJISKWGP-GOSISDBHSA-N -1 0 460.468 2.509 50 5 JFBARM C[C@H](NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1)C(=O)[O-] ZINC000027534018 556293607 /nfs/dbraw/zinc/29/36/07/556293607.db2.gz PXMRQFCWUKGHFL-RCEBRVLHSA-N -1 0 462.256 2.718 50 5 JFBARM Cc1cccc(-c2c3c(c4n2CCO[C@H]4c2cc([N+](=O)[O-])ccc2[O-])n(C)c(=O)n(C)c3=O)c1 ZINC000064788237 569628252 /nfs/dbraw/zinc/62/82/52/569628252.db2.gz WWGQXVXGJQDTGM-QFIPXVFZSA-N -1 0 462.462 2.748 50 5 JFBARM O=C([O-])[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100080170 569752515 /nfs/dbraw/zinc/75/25/15/569752515.db2.gz WOZYZMUUGRWSLF-CQSZACIVSA-N -1 0 487.341 2.613 50 5 JFBARM O=C(Nc1ccccc1F)C(=O)c1c(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000100742100 569768436 /nfs/dbraw/zinc/76/84/36/569768436.db2.gz FHVYAFKGHSZRLJ-LJQANCHMSA-N -1 0 474.404 2.945 50 5 JFBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000252672179 570092757 /nfs/dbraw/zinc/09/27/57/570092757.db2.gz PLYYGKSYFRICHF-IBGZPJMESA-N -1 0 483.477 2.551 50 5 JFBARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)cc2)nc(OC)n1 ZINC000001769955 194135924 /nfs/dbraw/zinc/13/59/24/194135924.db2.gz FRRRENVCJJVMSH-WEVVVXLNSA-N -1 0 491.507 2.916 50 5 JFBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000008400156 194441783 /nfs/dbraw/zinc/44/17/83/194441783.db2.gz PLYYGKSYFRICHF-GTENMVSRSA-N -1 0 483.477 2.551 50 5 JFBARM CCOC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@@H](c2cc([N+](=O)[O-])ccc2[O-])[C@@H]1C(=O)OCC ZINC000016805033 521142454 /nfs/dbraw/zinc/14/24/54/521142454.db2.gz UJBMHTQZNUGEQA-SGMGOOAPSA-N -1 0 454.482 2.811 50 5 JFBARM CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000016474710 525220051 /nfs/dbraw/zinc/22/00/51/525220051.db2.gz DXEPCBJHSSSJTO-GOSISDBHSA-N -1 0 460.468 2.509 50 5 JFBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-c2ccc(N3CCOCC3)nn2)cc1 ZINC000009714656 555444209 /nfs/dbraw/zinc/44/42/09/555444209.db2.gz VMJRPDWSVRCKFM-UHFFFAOYSA-N -1 0 455.496 2.998 50 5 JFBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 ZINC000009720973 555452760 /nfs/dbraw/zinc/45/27/60/555452760.db2.gz XDXZFPIVQBYZFG-UHFFFAOYSA-N -1 0 461.521 2.917 50 5 JFBARM O=C([O-])c1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000018250542 556316299 /nfs/dbraw/zinc/31/62/99/556316299.db2.gz XOAWLYDXCTYXSQ-SFHVURJKSA-N -1 0 492.410 2.766 50 5 JFBARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)ncn1 ZINC000006146388 522757999 /nfs/dbraw/zinc/75/79/99/522757999.db2.gz HQIZCAMOEROQNG-BJMVGYQFSA-N -1 0 455.452 2.846 50 5 JFBARM COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000012517552 522869028 /nfs/dbraw/zinc/86/90/28/522869028.db2.gz SKUGESYBQCMWEF-LJQANCHMSA-N -1 0 457.464 2.954 50 5 JFBARM COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000012517553 522869308 /nfs/dbraw/zinc/86/93/08/522869308.db2.gz SKUGESYBQCMWEF-IBGZPJMESA-N -1 0 457.464 2.954 50 5 JFBARM CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000016975021 525218281 /nfs/dbraw/zinc/21/82/81/525218281.db2.gz YUVRXADNUIKZLP-IBGZPJMESA-N -1 0 474.495 2.899 50 5 JFBARM O=C([O-])CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000002918193 527590008 /nfs/dbraw/zinc/59/00/08/527590008.db2.gz NYLWYWXIPUSCDY-LFIBNONCSA-N -1 0 462.256 2.719 50 5 JFBARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)n1 ZINC000002551740 554235323 /nfs/dbraw/zinc/23/53/23/554235323.db2.gz IXQAWQIJTFPSNN-UHFFFAOYSA-N -1 0 486.535 2.929 50 5 JFBARM O=C(c1cnn(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1[O-] ZINC000009373442 555135139 /nfs/dbraw/zinc/13/51/39/555135139.db2.gz ORZPDLYIIJOGNZ-UHFFFAOYSA-N -1 0 460.443 2.641 50 5 JFBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)ccc1Cl ZINC000009373512 555135356 /nfs/dbraw/zinc/13/53/56/555135356.db2.gz WJXRIBGPUKJVPH-UHFFFAOYSA-N -1 0 496.350 2.723 50 5 JFBARM CCN(CC)S(=O)(=O)c1ccc(-n2cc(C(=O)c3cc(OC)ccc3[O-])cn2)c([N+](=O)[O-])c1 ZINC000012538382 556011899 /nfs/dbraw/zinc/01/18/99/556011899.db2.gz RKHJNBFXDGIDAP-UHFFFAOYSA-N -1 0 474.495 2.756 50 5 JFBARM O=C(c1c2c(sc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCCC2)N1CCOCC1 ZINC000012560894 556053235 /nfs/dbraw/zinc/05/32/35/556053235.db2.gz IADFCCOTZLGUQN-UHFFFAOYSA-N -1 0 451.526 2.808 50 5 JFBARM O=C([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c1 ZINC000018199125 556306915 /nfs/dbraw/zinc/30/69/15/556306915.db2.gz MDAGPYMHYFOHMJ-UHFFFAOYSA-N -1 0 474.539 2.794 50 5 JFBARM O=C([O-])[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100080167 569752517 /nfs/dbraw/zinc/75/25/17/569752517.db2.gz WOZYZMUUGRWSLF-AWEZNQCLSA-N -1 0 487.341 2.613 50 5 JFBARM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1cccc(C)c1 ZINC000009130603 554930401 /nfs/dbraw/zinc/93/04/01/554930401.db2.gz PDEICTOFVICRGB-VQHVLOKHSA-N -1 0 466.450 2.866 50 5 JFBARM O=C([N-]c1c2ccccc2oc1C(=O)N1CCN(c2ncccn2)CC1)c1ccc([N+](=O)[O-])o1 ZINC000020576231 555831160 /nfs/dbraw/zinc/83/11/60/555831160.db2.gz RYLJMUPJQOFCDD-UHFFFAOYSA-N -1 0 462.422 2.939 50 5 JFBARM COc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)N2CCOCC2)CCCC3)cc1[N+](=O)[O-] ZINC000012544766 556020778 /nfs/dbraw/zinc/02/07/78/556020778.db2.gz POCFRMSTHSSLTI-UHFFFAOYSA-N -1 0 481.552 2.817 50 5 JFBARM CCOc1c(I)cc(C=Cc2nc3[n-]cnn3c(=O)c2[N+](=O)[O-])cc1OC ZINC000017150130 556227657 /nfs/dbraw/zinc/22/76/57/556227657.db2.gz VBABZRXLGHZYQV-SNAWJCMRSA-N -1 0 483.222 2.920 50 5 JFBARM O=C(c1ccco1)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000017154324 556227695 /nfs/dbraw/zinc/22/76/95/556227695.db2.gz AQSJEOBDIDWRJT-UHFFFAOYSA-N -1 0 484.490 2.587 50 5 JFBARM Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccc(C(=O)[O-])c4)CC3)ccc2[N+](=O)[O-])n1 ZINC000018199399 556306890 /nfs/dbraw/zinc/30/68/90/556306890.db2.gz PXGINQCWNKLSDG-UHFFFAOYSA-N -1 0 485.522 2.606 50 5 JFBARM CCOc1c(I)cc(C=Cc2nc3[n-]cnn3c(=O)c2[N+](=O)[O-])cc1OC ZINC000035212762 569678275 /nfs/dbraw/zinc/67/82/75/569678275.db2.gz VBABZRXLGHZYQV-PLNGDYQASA-N -1 0 483.222 2.920 50 5 JFBARM NC(=O)C(O)=C(C(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1nc2ccccc2s1 ZINC000100721431 569767684 /nfs/dbraw/zinc/76/76/84/569767684.db2.gz XWTNDXMWZDIPNW-LBPRGKRZSA-N -1 0 481.273 2.857 50 5 JFBARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101765065 569804316 /nfs/dbraw/zinc/80/43/16/569804316.db2.gz CCCYZMFUYASYTF-QGZVFWFLSA-N -1 0 455.471 2.743 50 5 JFBARM Cc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)cc1 ZINC000102779029 569823680 /nfs/dbraw/zinc/82/36/80/569823680.db2.gz NLJFZWILDCTVKR-MIJFPBIKSA-N -1 0 464.478 2.711 50 5 JFBARM Cc1cccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)c1 ZINC000102782285 569823684 /nfs/dbraw/zinc/82/36/84/569823684.db2.gz VIKGSKDCLWACFL-MIJFPBIKSA-N -1 0 464.478 2.711 50 5 JFBARM COc1ccc2nc(NC(=O)C(=O)c3c(C)[n-]n(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3=O)sc2c1 ZINC000104161637 569842299 /nfs/dbraw/zinc/84/22/99/569842299.db2.gz LLQKWSVVPCVHPN-MRXNPFEDSA-N -1 0 498.433 2.668 50 5 JFBARM