smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C[C@H](NC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)cc1C ZINC000009519952 132233404 /nfs/dbraw/zinc/23/34/04/132233404.db2.gz ORBPYHZXLHFETK-GOSISDBHSA-N 0 0 437.500 2.849 50 5 IFBARN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)N1Cc1ccccc1 ZINC000009122785 132305041 /nfs/dbraw/zinc/30/50/41/132305041.db2.gz GUAIUIUFCCJIAY-XXBNENTESA-N 0 0 434.452 2.775 50 5 IFBARN CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1 ZINC000009244573 132310418 /nfs/dbraw/zinc/31/04/18/132310418.db2.gz PJKFJCUJQVHPNW-UHFFFAOYSA-N 0 0 446.533 2.712 50 5 IFBARN COc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c([N+](=O)[O-])cc1OC ZINC000009582809 132322220 /nfs/dbraw/zinc/32/22/20/132322220.db2.gz DQROEZSRRCXMCE-UHFFFAOYSA-N 0 0 443.412 2.533 50 5 IFBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N[C@H]1CCCc2ccccc21 ZINC000009963928 132333063 /nfs/dbraw/zinc/33/30/63/132333063.db2.gz DDJMDHHVKPKSHF-FQEVSTJZSA-N 0 0 439.468 2.782 50 5 IFBARN CC(=O)Nc1ccc(-n2cc3c(c2-c2cccc([N+](=O)[O-])c2)c(=O)n(C)c(=O)n3C)cc1 ZINC000020443282 519708712 /nfs/dbraw/zinc/70/87/12/519708712.db2.gz JMWGZMSZAXUHMR-UHFFFAOYSA-N 0 0 433.424 2.562 50 5 IFBARN CC(=O)Oc1cc(OC(C)=O)cc(C2=NN(C(C)=O)[C@@H](c3ccccc3[N+](=O)[O-])O2)c1 ZINC000021091347 519758768 /nfs/dbraw/zinc/75/87/68/519758768.db2.gz KJFSRNBOZKEDJN-HXUWFJFHSA-N 0 0 427.369 2.685 50 5 IFBARN CC(C)[C@@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000002995628 519789793 /nfs/dbraw/zinc/78/97/93/519789793.db2.gz MTLNKYXMRDSVOC-SFHVURJKSA-N 0 0 428.372 2.781 50 5 IFBARN CCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccccc1 ZINC000012583893 520541701 /nfs/dbraw/zinc/54/17/01/520541701.db2.gz NGNDWWMLCUJZTG-OAHLLOKOSA-N 0 0 434.408 2.503 50 5 IFBARN CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000012847498 522521064 /nfs/dbraw/zinc/52/10/64/522521064.db2.gz IZZHPKVQCLZKQB-UHFFFAOYSA-N 0 0 448.863 2.919 50 5 IFBARN COCC(=O)N(C)CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035946597 522719772 /nfs/dbraw/zinc/71/97/72/522719772.db2.gz FHEDTTVZKDDISN-LJQANCHMSA-N 0 0 428.420 2.516 50 5 IFBARN COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCc3ccc([N+](=O)[O-])cc32)C(C)C)c1 ZINC000012807273 522854090 /nfs/dbraw/zinc/85/40/90/522854090.db2.gz MIBPMODNOBTDFN-FQEVSTJZSA-N 0 0 427.457 2.956 50 5 IFBARN CN(CCO)c1cc(N2CCN(c3cccc(Cl)c3)CC2)c2nonc2c1[N+](=O)[O-] ZINC000020759936 522886228 /nfs/dbraw/zinc/88/62/28/522886228.db2.gz XPPIFWJCOWMARO-UHFFFAOYSA-N 0 0 432.868 2.540 50 5 IFBARN CN(Cc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000012563168 523226980 /nfs/dbraw/zinc/22/69/80/523226980.db2.gz IYMPYPMOHVLNJD-UHFFFAOYSA-N 0 0 438.937 2.821 50 5 IFBARN COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000012821996 523713323 /nfs/dbraw/zinc/71/33/23/523713323.db2.gz TZUHGSVXPYCWEH-UHFFFAOYSA-N 0 0 433.486 2.708 50 5 IFBARN COc1ccc(C(=O)O[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1[N+](=O)[O-] ZINC000021282484 523772174 /nfs/dbraw/zinc/77/21/74/523772174.db2.gz ANDJTQREMMQPQX-CQSZACIVSA-N 0 0 429.429 2.520 50 5 IFBARN COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12 ZINC000035870260 523920441 /nfs/dbraw/zinc/92/04/41/523920441.db2.gz YABLRKQVZJYYSE-LAUBAEHRSA-N 0 0 444.919 2.878 50 5 IFBARN CN(C)C(=O)[C@@H](OC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1 ZINC000012927078 524010501 /nfs/dbraw/zinc/01/05/01/524010501.db2.gz XEQPOEWVMKXGMR-IBGZPJMESA-N 0 0 427.413 2.656 50 5 IFBARN CN(C)C(=O)[C@H](OC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1 ZINC000012927083 524014272 /nfs/dbraw/zinc/01/42/72/524014272.db2.gz XEQPOEWVMKXGMR-LJQANCHMSA-N 0 0 427.413 2.656 50 5 IFBARN Cc1ccc2sc(N3CCN(CCNC(=O)c4ccc([N+](=O)[O-])o4)CC3)nc2c1C ZINC000012342241 524100556 /nfs/dbraw/zinc/10/05/56/524100556.db2.gz KJYIKVDMYJKNCA-UHFFFAOYSA-N 0 0 429.502 2.966 50 5 IFBARN C[C@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000022357670 524553626 /nfs/dbraw/zinc/55/36/26/524553626.db2.gz XPOBYISAESMNLF-GJZGRUSLSA-N 0 0 442.582 2.971 50 5 IFBARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1C ZINC000012794316 525556747 /nfs/dbraw/zinc/55/67/47/525556747.db2.gz YGSNUJVQNUBLEB-UHFFFAOYSA-N 0 0 431.514 2.653 50 5 IFBARN C[C@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012882703 525884901 /nfs/dbraw/zinc/88/49/01/525884901.db2.gz YVFSJPFJWHAWLB-QFYYESIMSA-N 0 0 433.804 2.908 50 5 IFBARN Cc1ccc2nc3c(cc(C(=O)NC[C@H]4CCCO4)c(=N)n3C3CCCCC3)c(=O)n2c1 ZINC000016750865 526256034 /nfs/dbraw/zinc/25/60/34/526256034.db2.gz LZCOBUDGZOBTHZ-QGZVFWFLSA-N 0 0 435.528 2.851 50 5 IFBARN O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000022906823 526493052 /nfs/dbraw/zinc/49/30/52/526493052.db2.gz NYDHXNGGYKUOQK-QFIPXVFZSA-N 0 0 445.479 2.844 50 5 IFBARN O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NC1CCCC1 ZINC000020152989 526667442 /nfs/dbraw/zinc/66/74/42/526667442.db2.gz OOMISNUJIFGSJX-UHFFFAOYSA-N 0 0 436.468 2.569 50 5 IFBARN O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020646260 526816474 /nfs/dbraw/zinc/81/64/74/526816474.db2.gz HLLLTRSVNNROQS-UHFFFAOYSA-N 0 0 429.436 2.718 50 5 IFBARN O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009631260 526910143 /nfs/dbraw/zinc/91/01/43/526910143.db2.gz VTUXGQYLXBQQHL-HNNXBMFYSA-N 0 0 437.202 2.679 50 5 IFBARN O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)ccc1Cl ZINC000012783642 527339704 /nfs/dbraw/zinc/33/97/04/527339704.db2.gz KGHZQVMSGFJPNK-UHFFFAOYSA-N 0 0 425.894 2.559 50 5 IFBARN O=C(NC1CCCCC1)[C@@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)OCCO2 ZINC000035318097 527514140 /nfs/dbraw/zinc/51/41/40/527514140.db2.gz PQFKJLFRQIMGLT-HXUWFJFHSA-N 0 0 447.488 2.652 50 5 IFBARN COC(=O)c1cc2c(O)c3cc(C(=O)OC)c(C(=O)OC)cc3c(O)c2cc1C(=O)OC ZINC000003843359 555947746 /nfs/dbraw/zinc/94/77/46/555947746.db2.gz PDJVGYLJLNUKAB-UHFFFAOYSA-N 0 0 442.376 2.551 50 5 IFBARN O=[N+]([O-])c1cc(-n2cnnn2)ccc1N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000032809720 556394566 /nfs/dbraw/zinc/39/45/66/556394566.db2.gz YFWQQVCEWNWDEN-UHFFFAOYSA-N 0 0 434.382 2.701 50 5 IFBARN CCN(CC)C(=O)CN1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000032829188 556415923 /nfs/dbraw/zinc/41/59/23/556415923.db2.gz IUIUDIMFBTWNSV-UHFFFAOYSA-N 0 0 433.387 2.512 50 5 IFBARN CN1CCN([C@@H](CNc2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])c2cccs2)CC1 ZINC000032869519 556457719 /nfs/dbraw/zinc/45/77/19/556457719.db2.gz PAWVASQCJQWCRT-IBGZPJMESA-N 0 0 429.546 2.949 50 5 IFBARN Cc1ccc2nc3c(cc(C(=O)NC4CCCCC4)c(=N)n3Cc3cccnc3)c(=O)n2c1 ZINC000013464925 556506790 /nfs/dbraw/zinc/50/67/90/556506790.db2.gz JBAYTPRKBLRULD-UHFFFAOYSA-N 0 0 442.523 2.943 50 5 IFBARN CC(C)CNC(=O)NC(=O)[C@H](C)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000032888214 556510821 /nfs/dbraw/zinc/51/08/21/556510821.db2.gz VETYKOCGNSMJLU-ZDUSSCGKSA-N 0 0 445.442 2.606 50 5 IFBARN O=C(OC1CCN(c2nncc3ccccc32)CC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000072310774 556576750 /nfs/dbraw/zinc/57/67/50/556576750.db2.gz PNECITBVAXYHSH-UHFFFAOYSA-N 0 0 445.439 2.945 50 5 IFBARN Nc1n[nH]c(Sc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])n1 ZINC000033728555 556626836 /nfs/dbraw/zinc/62/68/36/556626836.db2.gz IUVKOMDRBMQEJV-UHFFFAOYSA-N 0 0 426.867 2.901 50 5 IFBARN Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000032926760 556655732 /nfs/dbraw/zinc/65/57/32/556655732.db2.gz XRFYJLZKYWVDRC-QFIPXVFZSA-N 0 0 435.484 2.892 50 5 IFBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(F)cc3)N3CCC[C@H]23)C1O ZINC000248129436 556668048 /nfs/dbraw/zinc/66/80/48/556668048.db2.gz WIQMGZPVMIKVIS-FUMNGEBKSA-N 0 0 437.427 2.877 50 5 IFBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(F)cc3)N3CCC[C@@H]23)C1O ZINC000248129451 556668476 /nfs/dbraw/zinc/66/84/76/556668476.db2.gz WIQMGZPVMIKVIS-MUGJNUQGSA-N 0 0 437.427 2.877 50 5 IFBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N[C@H]1CCCc2c1cnn2CCO ZINC000032932673 556675868 /nfs/dbraw/zinc/67/58/68/556675868.db2.gz FNROZMXBERVFOJ-LBPRGKRZSA-N 0 0 434.396 2.567 50 5 IFBARN COc1ccc(S(=O)(=O)N2CCN(CCSc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000032932883 556676123 /nfs/dbraw/zinc/67/61/23/556676123.db2.gz WTDVYIRKNCQHAJ-UHFFFAOYSA-N 0 0 437.543 2.702 50 5 IFBARN COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000032936430 556678661 /nfs/dbraw/zinc/67/86/61/556678661.db2.gz GFMSLXGYCFPZEL-QGZVFWFLSA-N 0 0 425.397 2.774 50 5 IFBARN CS(=O)(=O)c1ccc2c(c1)[C@@H](N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1S2 ZINC000033868663 556682857 /nfs/dbraw/zinc/68/28/57/556682857.db2.gz INGAJZASMHHHIH-FQEVSTJZSA-N 0 0 448.610 2.851 50 5 IFBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013573550 556697940 /nfs/dbraw/zinc/69/79/40/556697940.db2.gz JUTAKLXJWVZJLY-VOMPUTFMSA-N 0 0 449.488 2.707 50 5 IFBARN O=C(Cn1cc([N+](=O)[O-])cc(Br)c1=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000079071402 556738073 /nfs/dbraw/zinc/73/80/73/556738073.db2.gz KJLPUHXNZWPOJI-UHFFFAOYSA-N 0 0 431.586 2.719 50 5 IFBARN CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1 ZINC000013856776 556745787 /nfs/dbraw/zinc/74/57/87/556745787.db2.gz BTSWDBDDRKKMCS-INIZCTEOSA-N 0 0 440.408 2.551 50 5 IFBARN CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000010733887 557022097 /nfs/dbraw/zinc/02/20/97/557022097.db2.gz MIHDVZRVXCFYEP-HNNXBMFYSA-N 0 0 447.488 2.542 50 5 IFBARN COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)cc1[N+](=O)[O-] ZINC000010767225 557025571 /nfs/dbraw/zinc/02/55/71/557025571.db2.gz CALGICRRNVJGSD-UHFFFAOYSA-N 0 0 439.515 2.770 50 5 IFBARN O=C([C@H]1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000017200553 557040408 /nfs/dbraw/zinc/04/04/08/557040408.db2.gz HJVNBGFZSFDFED-LJQANCHMSA-N 0 0 429.498 2.723 50 5 IFBARN CCN1CCN([C@@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000023181905 557045814 /nfs/dbraw/zinc/04/58/14/557045814.db2.gz DUKABAPPUREZJZ-HNAYVOBHSA-N 0 0 438.575 2.702 50 5 IFBARN O=C(N[C@H](C(=O)N1CCOCC1)C12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000004745760 557070416 /nfs/dbraw/zinc/07/04/16/557070416.db2.gz YMFWGLPTQSEBTE-LZGZYFLISA-N 0 0 427.501 2.768 50 5 IFBARN CC(=O)Nc1ccc(S[C@H](C)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1 ZINC000048340935 557070451 /nfs/dbraw/zinc/07/04/51/557070451.db2.gz IFVFKKVVOSREFV-CQSZACIVSA-N 0 0 429.502 2.778 50 5 IFBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3N=CC=C[C@@H]23)C1O ZINC000017838108 557125098 /nfs/dbraw/zinc/12/50/98/557125098.db2.gz DIKMEPIJUPGTNE-LWYYNNOASA-N 0 0 430.420 2.500 50 5 IFBARN Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1[N+](=O)[O-] ZINC000017861085 557126549 /nfs/dbraw/zinc/12/65/49/557126549.db2.gz KIUFBPCJHFONGW-UHFFFAOYSA-N 0 0 443.525 2.929 50 5 IFBARN Cn1c(=O)nc2n(-c3ccc(I)cc3)c3ccccc3cc-2c1=O ZINC000000707995 557140732 /nfs/dbraw/zinc/14/07/32/557140732.db2.gz UNQFRDFTKWZBLV-UHFFFAOYSA-N 0 0 429.217 2.794 50 5 IFBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccncc1 ZINC000100823307 557188550 /nfs/dbraw/zinc/18/85/50/557188550.db2.gz UAYGTVYGYBHTMB-SZXQPVLSSA-N 0 0 445.479 2.618 50 5 IFBARN CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2 ZINC000100982808 557210029 /nfs/dbraw/zinc/21/00/29/557210029.db2.gz KMWBBQOLMNGCIL-WBVHZDCISA-N 0 0 442.815 2.546 50 5 IFBARN CCOC(=O)Cn1c2cc3c(cc2s/c1=N\C(=O)c1ccccc1[N+](=O)[O-])OCO3 ZINC000101035440 557214862 /nfs/dbraw/zinc/21/48/62/557214862.db2.gz YTDPGZARONAJBZ-VXPUYCOJSA-N 0 0 429.410 2.644 50 5 IFBARN CC(C)(C)NC(=O)CN1CCCN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)CC1 ZINC000026349964 557239358 /nfs/dbraw/zinc/23/93/58/557239358.db2.gz LUEXAZWGZKUVBD-UHFFFAOYSA-N 0 0 448.567 2.604 50 5 IFBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3)c(=N)n1C[C@@H]1CCCO1)c2=O ZINC000100662644 557269163 /nfs/dbraw/zinc/26/91/63/557269163.db2.gz ORVLOEWRVGCRBX-SFHVURJKSA-N 0 0 443.507 2.546 50 5 IFBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N/C(=O)c1cc2ccccc2o1 ZINC000011691336 557381303 /nfs/dbraw/zinc/38/13/03/557381303.db2.gz GCCAIXNNOBUYHR-YYADALCUSA-N 0 0 442.431 2.850 50 5 IFBARN COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)c([N+](=O)[O-])c1 ZINC000024990412 557829941 /nfs/dbraw/zinc/82/99/41/557829941.db2.gz APBCZMIJYMYDOB-UHFFFAOYSA-N 0 0 440.503 2.512 50 5 IFBARN O=C(c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000000873022 557840956 /nfs/dbraw/zinc/84/09/56/557840956.db2.gz HKWJFGUKSZAKCM-UHFFFAOYSA-N 0 0 441.355 2.633 50 5 IFBARN COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006906826 562948529 /nfs/dbraw/zinc/94/85/29/562948529.db2.gz BLXCJEXDKVQXSJ-UHFFFAOYSA-N 0 0 447.425 2.739 50 5 IFBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C ZINC000015576590 563017834 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O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000003386521 569449015 /nfs/dbraw/zinc/44/90/15/569449015.db2.gz YDNHCECBKVYWMA-UHFFFAOYSA-N 0 0 435.776 2.525 50 5 IFBARN O=C(CCCN1C(=O)c2ccccc2C1=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000003413121 569450132 /nfs/dbraw/zinc/45/01/32/569450132.db2.gz RLLMXKGQQCQKJW-UHFFFAOYSA-N 0 0 436.380 2.764 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003541189 569453637 /nfs/dbraw/zinc/45/36/37/569453637.db2.gz NKCREPDKYNWUOB-SNVBAGLBSA-N 0 0 440.378 2.918 50 5 IFBARN C[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003552756 569453866 /nfs/dbraw/zinc/45/38/66/569453866.db2.gz BJNABYUCRBAODJ-SNVBAGLBSA-N 0 0 428.369 2.775 50 5 IFBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)[C@H](CC)c1ccccc1 ZINC000031936950 569458453 /nfs/dbraw/zinc/45/84/53/569458453.db2.gz RJAOVZLJMXCRFM-ISOPTDGDSA-N 0 0 444.491 2.984 50 5 IFBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 ZINC000004143342 569460444 /nfs/dbraw/zinc/46/04/44/569460444.db2.gz SLJTUVUGBOQJCQ-UHFFFAOYSA-N 0 0 438.893 2.718 50 5 IFBARN O=[N+]([O-])c1ccc(CN2CCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 ZINC000004257038 569461479 /nfs/dbraw/zinc/46/14/79/569461479.db2.gz IMMZWSVMUMZQDX-UHFFFAOYSA-N 0 0 444.488 2.854 50 5 IFBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008398961 569463217 /nfs/dbraw/zinc/46/32/17/569463217.db2.gz OWDVSVLQXYQXRW-UHFFFAOYSA-N 0 0 443.460 2.930 50 5 IFBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1cccnc1 ZINC000008435252 569464185 /nfs/dbraw/zinc/46/41/85/569464185.db2.gz VXNMQHXFZNSWMJ-UHFFFAOYSA-N 0 0 426.454 2.502 50 5 IFBARN COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C ZINC000008707130 569470553 /nfs/dbraw/zinc/47/05/53/569470553.db2.gz BPJNCRIQOTWGJG-UHFFFAOYSA-N 0 0 444.473 2.935 50 5 IFBARN O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000008708083 569470599 /nfs/dbraw/zinc/47/05/99/569470599.db2.gz NCPWQHSEOWYRQD-UHFFFAOYSA-N 0 0 440.481 2.532 50 5 IFBARN Cn1c(CCn2ccccc2=O)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000008741498 569472857 /nfs/dbraw/zinc/47/28/57/569472857.db2.gz HMCYGQMBFWJIBJ-UHFFFAOYSA-N 0 0 447.451 2.903 50 5 IFBARN CN(C)c1ccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000008747461 569473130 /nfs/dbraw/zinc/47/31/30/569473130.db2.gz SAAUFIAFTKSWIU-UHFFFAOYSA-N 0 0 444.488 2.612 50 5 IFBARN O=C(COc1ccc(OCCN2CCOCC2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000040149487 569492505 /nfs/dbraw/zinc/49/25/05/569492505.db2.gz OVWRIMSHFRYLQQ-UHFFFAOYSA-N 0 0 435.864 2.977 50 5 IFBARN COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008989849 569495021 /nfs/dbraw/zinc/49/50/21/569495021.db2.gz IVECFLZDTQCHPR-UHFFFAOYSA-N 0 0 447.425 2.739 50 5 IFBARN O=C(N=P(c1ccccc1)(N1CCOCC1)N1CCOCC1)c1ccccc1[N+](=O)[O-] ZINC000009086711 569500662 /nfs/dbraw/zinc/50/06/62/569500662.db2.gz SYWHVUIIUHUQMJ-UHFFFAOYSA-N 0 0 444.428 2.756 50 5 IFBARN COc1cc(OC)c(C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1OC ZINC000009096943 569501484 /nfs/dbraw/zinc/50/14/84/569501484.db2.gz XFENBUPNQDKPEM-UHFFFAOYSA-N 0 0 434.401 2.733 50 5 IFBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2F)c([N+](=O)[O-])c1 ZINC000009128427 569505405 /nfs/dbraw/zinc/50/54/05/569505405.db2.gz ZPMAPDFAIRVZSB-UHFFFAOYSA-N 0 0 443.428 2.921 50 5 IFBARN COc1ccccc1N1C[C@@H](C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)CC1=O ZINC000009128455 569505424 /nfs/dbraw/zinc/50/54/24/569505424.db2.gz ZTSRMNDQISBJHA-ZDUSSCGKSA-N 0 0 428.397 2.566 50 5 IFBARN CCc1cc(=O)[nH]c(-c2cccc(NC(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)c2)n1 ZINC000069453785 569506595 /nfs/dbraw/zinc/50/65/95/569506595.db2.gz AEGPQUOQSIEWRL-UHFFFAOYSA-N 0 0 449.471 2.657 50 5 IFBARN 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SUTYQILCEJYGQU-UHFFFAOYSA-N 0 0 438.234 2.557 50 5 IFBARN O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)N1CCOCC1 ZINC000009860231 569571801 /nfs/dbraw/zinc/57/18/01/569571801.db2.gz SOGNSDKFMGHUQW-UHFFFAOYSA-N 0 0 441.495 2.774 50 5 IFBARN COc1ccc(CNC(=O)CCCc2nnc3n4nc(C)nc4c4ccccc4n23)cc1 ZINC000009860203 569571838 /nfs/dbraw/zinc/57/18/38/569571838.db2.gz DAEVLJUBZMMVCM-UHFFFAOYSA-N 0 0 429.484 2.881 50 5 IFBARN COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C2=O)cc1 ZINC000009960787 569575404 /nfs/dbraw/zinc/57/54/04/569575404.db2.gz NRCYBKPNTVJMPZ-IBGZPJMESA-N 0 0 432.820 2.663 50 5 IFBARN COC(=O)c1ccc2c(c1)nc(COC(=O)c1ccc(SC)c([N+](=O)[O-])c1)[nH]c2=O ZINC000009961189 569575558 /nfs/dbraw/zinc/57/55/58/569575558.db2.gz BYUFAJWUJBURQI-UHFFFAOYSA-N 0 0 429.410 2.697 50 5 IFBARN O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2)Nc1cccc([N+](=O)[O-])c1 ZINC000010186758 569578487 /nfs/dbraw/zinc/57/84/87/569578487.db2.gz CCGBVMYVISFGGB-UHFFFAOYSA-N 0 0 437.481 2.814 50 5 IFBARN O=C(COc1ccccc1[N+](=O)[O-])N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000010216021 569579203 /nfs/dbraw/zinc/57/92/03/569579203.db2.gz GUYVMPUEGLFFEH-UHFFFAOYSA-N 0 0 427.413 2.580 50 5 IFBARN CSc1cccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000010272630 569580234 /nfs/dbraw/zinc/58/02/34/569580234.db2.gz KLITXINRIQOBQE-MSOLQXFVSA-N 0 0 433.511 2.925 50 5 IFBARN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cccc([N+](=O)[O-])c3)sc2=N[C@@H]1c1ccccc1 ZINC000049942366 193921513 /nfs/dbraw/zinc/92/15/13/193921513.db2.gz HUSRKJFHMLINOV-MTGKDYNDSA-N 0 0 449.488 2.815 50 5 IFBARN CCN1CCN(c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)cc2[N+](=O)[O-])CC1 ZINC000009086988 132226640 /nfs/dbraw/zinc/22/66/40/132226640.db2.gz HREADDFHXWFAGL-UHFFFAOYSA-N 0 0 443.529 2.638 50 5 IFBARN Cc1cc(C(=O)OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1 ZINC000009162350 132227154 /nfs/dbraw/zinc/22/71/54/132227154.db2.gz WMUGPUOWTBTLJK-UHFFFAOYSA-N 0 0 434.452 2.957 50 5 IFBARN O=C(c1cccn2c(=O)c3cc4ccccc4cc3nc12)N1CCN(c2ncccn2)CC1 ZINC000002965625 132259789 /nfs/dbraw/zinc/25/97/89/132259789.db2.gz YYVMLJZTGAHEDL-UHFFFAOYSA-N 0 0 436.475 2.753 50 5 IFBARN O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2n1CN(c1cccc(C(F)(F)F)c1)CN=2 ZINC000009090124 132302618 /nfs/dbraw/zinc/30/26/18/132302618.db2.gz AHOCMWZCLBWOJM-PXNMLYILSA-N 0 0 434.399 2.720 50 5 IFBARN C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000009672484 132325207 /nfs/dbraw/zinc/32/52/07/132325207.db2.gz LZTILCBZBYKABG-GFCCVEGCSA-N 0 0 444.513 2.969 50 5 IFBARN COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000009892715 132331070 /nfs/dbraw/zinc/33/10/70/132331070.db2.gz LEFSZJFBALUXDE-UHFFFAOYSA-N 0 0 440.456 2.611 50 5 IFBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N[C@@H]1CCCc2ccccc21 ZINC000009963929 132333059 /nfs/dbraw/zinc/33/30/59/132333059.db2.gz DDJMDHHVKPKSHF-HXUWFJFHSA-N 0 0 439.468 2.782 50 5 IFBARN CC(=O)Nc1cccc(-n2cc3c(c2-c2cccc([N+](=O)[O-])c2)c(=O)n(C)c(=O)n3C)c1 ZINC000020443189 519735295 /nfs/dbraw/zinc/73/52/95/519735295.db2.gz YDQVIHHTABJRHZ-UHFFFAOYSA-N 0 0 433.424 2.562 50 5 IFBARN CC(C)c1ccccc1OS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000012871048 519847954 /nfs/dbraw/zinc/84/79/54/519847954.db2.gz MZEAXGMZMQCCTB-UHFFFAOYSA-N 0 0 428.488 2.736 50 5 IFBARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012527165 520352122 /nfs/dbraw/zinc/35/21/22/520352122.db2.gz FNEURJKAKHMICK-UHFFFAOYSA-N 0 0 448.426 2.810 50 5 IFBARN CNc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-] ZINC000016046368 522602088 /nfs/dbraw/zinc/60/20/88/522602088.db2.gz FVPVGORHYPRZLO-UHFFFAOYSA-N 0 0 439.346 2.703 50 5 IFBARN CCn1c(=O)c2ccccc2nc1Sc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000033803446 523106684 /nfs/dbraw/zinc/10/66/84/523106684.db2.gz KDBZLUMOCBQGLA-UHFFFAOYSA-N 0 0 434.499 2.726 50 5 IFBARN COCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000001866690 523293939 /nfs/dbraw/zinc/29/39/39/523293939.db2.gz IBCJLCGHCBIGCU-REWPJTCUSA-N 0 0 448.479 2.798 50 5 IFBARN CCn1cnc2sc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C)c2c1=O ZINC000020740937 523573639 /nfs/dbraw/zinc/57/36/39/523573639.db2.gz USNGILNJLAJRRC-UHFFFAOYSA-N 0 0 427.486 2.657 50 5 IFBARN COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1 ZINC000012774501 523964340 /nfs/dbraw/zinc/96/43/40/523964340.db2.gz DMMXDCXYBOBOOD-KBPBESRZSA-N 0 0 449.533 2.971 50 5 IFBARN Cc1ccc(C)n1C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000058157951 524224521 /nfs/dbraw/zinc/22/45/21/524224521.db2.gz NESJKLMYXIRUNQ-UHFFFAOYSA-N 0 0 448.545 2.876 50 5 IFBARN Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c1[N+](=O)[O-] ZINC000021265245 524225087 /nfs/dbraw/zinc/22/50/87/524225087.db2.gz AOMQLHTZNABJKK-UHFFFAOYSA-N 0 0 432.454 2.655 50 5 IFBARN Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COc2cc(F)ccc2[N+](=O)[O-])CC1 ZINC000012881586 524274084 /nfs/dbraw/zinc/27/40/84/524274084.db2.gz LIVRYFZLWGUDOJ-UHFFFAOYSA-N 0 0 444.463 2.512 50 5 IFBARN Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000012623337 524280416 /nfs/dbraw/zinc/28/04/16/524280416.db2.gz RSNISMVJEOWYMJ-UHFFFAOYSA-N 0 0 440.485 2.860 50 5 IFBARN Cc1cc(C)n2nc(Sc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])nc2n1 ZINC000022834422 524572716 /nfs/dbraw/zinc/57/27/16/524572716.db2.gz WNEBHQAEAQZMSE-UHFFFAOYSA-N 0 0 448.530 2.975 50 5 IFBARN COc1ccccc1[C@@H](C)NC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1 ZINC000012563250 524722683 /nfs/dbraw/zinc/72/26/83/524722683.db2.gz JHZXCCMAFNGLPK-OAHLLOKOSA-N 0 0 426.473 2.763 50 5 IFBARN Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000012562253 525043023 /nfs/dbraw/zinc/04/30/23/525043023.db2.gz BEPZKLTXWYZQQA-SFHVURJKSA-N 0 0 439.516 2.511 50 5 IFBARN Cc1cc(S(N)(=O)=O)cc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1C ZINC000012609389 525428008 /nfs/dbraw/zinc/42/80/08/525428008.db2.gz PZZCRWHCGRRSPH-UHFFFAOYSA-N 0 0 432.502 2.714 50 5 IFBARN Cc1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1 ZINC000024764521 525453874 /nfs/dbraw/zinc/45/38/74/525453874.db2.gz IPQCOFLQPIMKRF-UHFFFAOYSA-N 0 0 440.499 2.846 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000012795338 525467381 /nfs/dbraw/zinc/46/73/81/525467381.db2.gz NYVHVZIFUPZZCJ-CQSZACIVSA-N 0 0 442.472 2.987 50 5 IFBARN Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000012847886 525529867 /nfs/dbraw/zinc/52/98/67/525529867.db2.gz IDNRMIREQZSZMA-QGZVFWFLSA-N 0 0 446.529 2.627 50 5 IFBARN Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000012799510 525559300 /nfs/dbraw/zinc/55/93/00/525559300.db2.gz RLKMJKHRRUPKIB-HXUWFJFHSA-N 0 0 429.498 2.641 50 5 IFBARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3ccnc3)cc2)cc1[N+](=O)[O-] ZINC000021326015 525600215 /nfs/dbraw/zinc/60/02/15/525600215.db2.gz SMKBGADNZYQPKT-UHFFFAOYSA-N 0 0 443.485 2.721 50 5 IFBARN Cc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)n2)cc1 ZINC000012586556 525867712 /nfs/dbraw/zinc/86/77/12/525867712.db2.gz DLKCRHYBVAMYMV-UHFFFAOYSA-N 0 0 441.879 2.559 50 5 IFBARN C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)NC1CCCCCC1 ZINC000012791843 525941070 /nfs/dbraw/zinc/94/10/70/525941070.db2.gz UCYDPMSCELXFPX-HNNXBMFYSA-N 0 0 439.534 2.986 50 5 IFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012747912 526087835 /nfs/dbraw/zinc/08/78/35/526087835.db2.gz WBWHAOUNERPQIX-UHFFFAOYSA-N 0 0 429.498 2.539 50 5 IFBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012785434 526674891 /nfs/dbraw/zinc/67/48/91/526674891.db2.gz ZURKGLLCRJNJLV-UHFFFAOYSA-N 0 0 449.916 2.884 50 5 IFBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1c2ccccc2oc1C(=O)N1CCOCC1 ZINC000012777438 526969400 /nfs/dbraw/zinc/96/94/00/526969400.db2.gz JAIMDCXKLMUECP-UHFFFAOYSA-N 0 0 425.397 2.831 50 5 IFBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1c2ccccc2oc1C(=O)N1CCOCC1 ZINC000012906792 526996135 /nfs/dbraw/zinc/99/61/35/526996135.db2.gz DQESFHQRKWOLAK-UHFFFAOYSA-N 0 0 425.397 2.831 50 5 IFBARN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2ccc([N+](=O)[O-])cc2)OCC3)c(=O)n(C)c1=O ZINC000020890375 527090993 /nfs/dbraw/zinc/09/09/93/527090993.db2.gz MEJABHBWYYAXRE-NRFANRHFSA-N 0 0 432.436 2.734 50 5 IFBARN O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1 ZINC000012374753 527372956 /nfs/dbraw/zinc/37/29/56/527372956.db2.gz MTWQVSZLQZLMQG-UHFFFAOYSA-N 0 0 434.368 2.876 50 5 IFBARN Cn1cnc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 ZINC000012534991 527490475 /nfs/dbraw/zinc/49/04/75/527490475.db2.gz SFIHGLBBLSJPKY-UHFFFAOYSA-N 0 0 433.534 2.887 50 5 IFBARN 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Cc1nccn1C[C@H](O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C)cc1 ZINC000006161743 568848923 /nfs/dbraw/zinc/84/89/23/568848923.db2.gz JZKXRFFJPLLWHE-IBGZPJMESA-N 0 0 430.486 2.665 50 5 IFBARN Cc1nn(C(=O)c2ccccc2[N+](=O)[O-])c(C)c1S(=O)(=O)N1CCc2ccccc2C1 ZINC000015865225 568849918 /nfs/dbraw/zinc/84/99/18/568849918.db2.gz IJJQBAMIQXJASA-UHFFFAOYSA-N 0 0 440.481 2.844 50 5 IFBARN Cc1cc(C)n(C[C@H](O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000006188960 568865141 /nfs/dbraw/zinc/86/51/41/568865141.db2.gz FEOIFNAIEGTVFA-IBGZPJMESA-N 0 0 444.513 2.973 50 5 IFBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012941548 568869950 /nfs/dbraw/zinc/86/99/50/568869950.db2.gz OGPFCHCSLUANIN-UHFFFAOYSA-N 0 0 433.848 2.700 50 5 IFBARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012941818 568870165 /nfs/dbraw/zinc/87/01/65/568870165.db2.gz KZVYKFWQOWOVCU-UHFFFAOYSA-N 0 0 427.848 2.822 50 5 IFBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2)n1C ZINC000016361324 568878632 /nfs/dbraw/zinc/87/86/32/568878632.db2.gz IWNMDWPDFWNVBV-UHFFFAOYSA-N 0 0 440.485 2.693 50 5 IFBARN CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000016383242 568886357 /nfs/dbraw/zinc/88/63/57/568886357.db2.gz DWXPBZVQVPRFDQ-MRXNPFEDSA-N 0 0 445.495 2.820 50 5 IFBARN O=C([C@H]1CC(=O)N(c2ccccc2Cl)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016600905 568925166 /nfs/dbraw/zinc/92/51/66/568925166.db2.gz NDCCLRCDXDAREI-HNNXBMFYSA-N 0 0 428.876 2.950 50 5 IFBARN CCN(CC)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000006511092 568928379 /nfs/dbraw/zinc/92/83/79/568928379.db2.gz SECAHUQYFACPOT-UHFFFAOYSA-N 0 0 435.502 2.976 50 5 IFBARN Cc1c(I)ccc(=O)n1CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000089536841 568936841 /nfs/dbraw/zinc/93/68/41/568936841.db2.gz XFJKVUFRBPOQBT-UHFFFAOYSA-N 0 0 447.616 2.962 50 5 IFBARN Cc1[nH]c(CN(C)C(=O)CNC(=O)c2ccc(F)c(F)c2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000089547802 568937089 /nfs/dbraw/zinc/93/70/89/568937089.db2.gz UBFVJIMLOHUOGL-UHFFFAOYSA-N 0 0 443.410 2.960 50 5 IFBARN Cc1cccc(C(=O)Nc2ccc(F)c(NC(=O)CCN3CCOCC3)c2)c1[N+](=O)[O-] ZINC000036394488 569098870 /nfs/dbraw/zinc/09/88/70/569098870.db2.gz PAOYUAISEQHRQV-UHFFFAOYSA-N 0 0 430.436 2.955 50 5 IFBARN O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1 ZINC000010255356 569154047 /nfs/dbraw/zinc/15/40/47/569154047.db2.gz LICXWZGZCJKNGA-OAHLLOKOSA-N 0 0 430.486 2.550 50 5 IFBARN O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCC2)Nc1ccccc1[N+](=O)[O-] ZINC000010255392 569154058 /nfs/dbraw/zinc/15/40/58/569154058.db2.gz YYPWSKWIIQVEMS-CYBMUJFWSA-N 0 0 430.486 2.550 50 5 IFBARN O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2 ZINC000089768291 569162469 /nfs/dbraw/zinc/16/24/69/569162469.db2.gz SQBMBKAQXPSMQH-UHFFFAOYSA-N 0 0 427.413 2.762 50 5 IFBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000016964207 569167708 /nfs/dbraw/zinc/16/77/08/569167708.db2.gz CJGVEBLLPOXDAG-SFHVURJKSA-N 0 0 431.832 2.515 50 5 IFBARN Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)[NH+]3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000037355759 569170989 /nfs/dbraw/zinc/17/09/89/569170989.db2.gz ZQTIUXHBPJSXNX-HNNXBMFYSA-N 0 0 431.474 2.641 50 5 IFBARN COC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002101797 569179527 /nfs/dbraw/zinc/17/95/27/569179527.db2.gz BGHWKBCZFQSNEZ-UHFFFAOYSA-N 0 0 436.402 2.614 50 5 IFBARN Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000002114511 569181988 /nfs/dbraw/zinc/18/19/88/569181988.db2.gz JDLCRQDPSPVMQH-UHFFFAOYSA-N 0 0 444.320 2.987 50 5 IFBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(F)cc3)N3N=CC=C[C@@H]23)C1O ZINC000199122404 569209713 /nfs/dbraw/zinc/20/97/13/569209713.db2.gz DGYSWVQUMJOIOE-MUGJNUQGSA-N 0 0 448.410 2.639 50 5 IFBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@H]2CCC[C@H]2C(N)=O)c([N+](=O)[O-])c1 ZINC000252674802 569210310 /nfs/dbraw/zinc/21/03/10/569210310.db2.gz SPAOZLMYTJCDIQ-SJORKVTESA-N 0 0 432.502 2.876 50 5 IFBARN O=C([N-]c1cn(CCc2ccc([N+](=O)[O-])cc2)n[o+]1)Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000115926616 569258792 /nfs/dbraw/zinc/25/87/92/569258792.db2.gz PKMCXFMLHTYSKH-UHFFFAOYSA-O 0 0 444.340 2.573 50 5 IFBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3N=CC=C[C@H]23)C1O ZINC000253487075 569283041 /nfs/dbraw/zinc/28/30/41/569283041.db2.gz DIKMEPIJUPGTNE-FYQPLNBISA-N 0 0 430.420 2.500 50 5 IFBARN CC(=O)Nc1ccc(S(=O)(=O)NCCCNc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000008915963 569292151 /nfs/dbraw/zinc/29/21/51/569292151.db2.gz VAOCVCIPQMIGQT-UHFFFAOYSA-N 0 0 426.882 2.987 50 5 IFBARN COc1ccc(OC)c(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)c1 ZINC000009057288 569293265 /nfs/dbraw/zinc/29/32/65/569293265.db2.gz KCBIIEOPLZOPDD-UHFFFAOYSA-N 0 0 431.489 2.947 50 5 IFBARN COc1cc(CN2CCN(Cc3cccc(OC)c3OC)CC2)c([N+](=O)[O-])cc1OC ZINC000009057291 569293277 /nfs/dbraw/zinc/29/32/77/569293277.db2.gz KHBLDOMEAUHJST-UHFFFAOYSA-N 0 0 431.489 2.947 50 5 IFBARN Cc1nn(C)c(C)c1C[C@@H](C)NS(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-] ZINC000225436960 569300601 /nfs/dbraw/zinc/30/06/01/569300601.db2.gz VPJFFQTVXXKTRN-MRVPVSSYSA-N 0 0 449.302 2.756 50 5 IFBARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C ZINC000012973357 569305447 /nfs/dbraw/zinc/30/54/47/569305447.db2.gz OVNIEKHFQAEYJI-UHFFFAOYSA-N 0 0 427.383 2.914 50 5 IFBARN Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cc1 ZINC000012993542 569305982 /nfs/dbraw/zinc/30/59/82/569305982.db2.gz SSQORYWCPROPQX-FQEVSTJZSA-N 0 0 433.530 2.872 50 5 IFBARN CCc1cc(OS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])ccc1Cl ZINC000012998289 569306069 /nfs/dbraw/zinc/30/60/69/569306069.db2.gz YBHMYHSAGDOFTE-UHFFFAOYSA-N 0 0 448.906 2.829 50 5 IFBARN O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N[C@H]1CCCc2ccccc21 ZINC000013148346 569312061 /nfs/dbraw/zinc/31/20/61/569312061.db2.gz IVJCPHJIKSDYFL-KRWDZBQOSA-N 0 0 445.859 2.715 50 5 IFBARN COc1cc([C@H]2N[C@@H](c3ccc(O)c(OC)c3)[C@@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])ccc1O ZINC000013382251 569315194 /nfs/dbraw/zinc/31/51/94/569315194.db2.gz LWFVMHYOVYRDHE-IYWMVGAKSA-N 0 0 447.444 2.817 50 5 IFBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NC[C@@H]2CCCO2)cc1 ZINC000013403742 569315425 /nfs/dbraw/zinc/31/54/25/569315425.db2.gz PBSLJLSLTAKEDS-KYYPIKSYSA-N 0 0 425.441 2.670 50 5 IFBARN COC(=O)c1c(C)c(C(=O)N2CCOCC2)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000013424272 569316079 /nfs/dbraw/zinc/31/60/79/569316079.db2.gz LEYSQAAWZRJNRJ-UHFFFAOYSA-N 0 0 447.469 2.784 50 5 IFBARN CC(C)[C@@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1nnc2ccccn21 ZINC000078729459 569318755 /nfs/dbraw/zinc/31/87/55/569318755.db2.gz PITYYYGLAUJITL-LJQANCHMSA-N 0 0 438.444 2.839 50 5 IFBARN COc1nn(CCC(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-] ZINC000019635325 569323899 /nfs/dbraw/zinc/32/38/99/569323899.db2.gz UNRDRRLLHAPGAU-UHFFFAOYSA-N 0 0 442.303 2.841 50 5 IFBARN O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCN1CCOCC1 ZINC000019861577 569330612 /nfs/dbraw/zinc/33/06/12/569330612.db2.gz XJNVWLGXGQZBHH-HXUWFJFHSA-N 0 0 435.436 2.579 50 5 IFBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCc1cccnc1 ZINC000019897959 569331762 /nfs/dbraw/zinc/33/17/62/569331762.db2.gz BDRFLMSYZCEPTR-UHFFFAOYSA-N 0 0 426.454 2.502 50 5 IFBARN O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000019900217 569331809 /nfs/dbraw/zinc/33/18/09/569331809.db2.gz KWBANCAFFHEAIE-UHFFFAOYSA-N 0 0 426.473 2.516 50 5 IFBARN CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)NCc1ccc(Cl)cc1 ZINC000020214161 569355992 /nfs/dbraw/zinc/35/59/92/569355992.db2.gz AQGSKILOUIYHSI-UHFFFAOYSA-N 0 0 449.924 2.707 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O ZINC000020355018 569361303 /nfs/dbraw/zinc/36/13/03/569361303.db2.gz RFEDULGHHPIKBC-UHFFFAOYSA-N 0 0 445.435 2.938 50 5 IFBARN CCn1cnnc1[C@H]1CCCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000095394800 569363529 /nfs/dbraw/zinc/36/35/29/569363529.db2.gz CKFAPQTVPKKVFS-NSHDSACASA-N 0 0 433.412 2.884 50 5 IFBARN CC(C)C[C@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CCO1 ZINC000095464295 569370507 /nfs/dbraw/zinc/37/05/07/569370507.db2.gz FNORDINSODDLOA-WBVHZDCISA-N 0 0 427.523 2.621 50 5 IFBARN COc1ccc(C(=O)N2CCCN(c3nc4cc([N+](=O)[O-])ccc4[nH]3)CC2)cc1[N+](=O)[O-] ZINC000095939690 569375301 /nfs/dbraw/zinc/37/53/01/569375301.db2.gz ZTGGWWATOXKGIB-UHFFFAOYSA-N 0 0 440.416 2.740 50 5 IFBARN COCc1nc2sc(C(=O)N[C@@H]3CCc4ncc([N+](=O)[O-])cc4C3)c(C)c2c(OC)n1 ZINC000095996809 569378949 /nfs/dbraw/zinc/37/89/49/569378949.db2.gz ZDQJTPPIMPHHFF-GFCCVEGCSA-N 0 0 443.485 2.745 50 5 IFBARN COCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(OC)cc1 ZINC000096293856 569391679 /nfs/dbraw/zinc/39/16/79/569391679.db2.gz CIKQLOAYSWFNBM-UHFFFAOYSA-N 0 0 426.429 2.985 50 5 IFBARN CC[C@@H](C)NC(=O)Cn1c2cc(Cl)ccc2c(=O)n(-c2cccc([N+](=O)[O-])c2)c1=O ZINC000096317838 569392313 /nfs/dbraw/zinc/39/23/13/569392313.db2.gz BHLWRGVFIJQPDC-GFCCVEGCSA-N 0 0 430.848 2.629 50 5 IFBARN CCc1nc(C(C)C)nc(N2CCN(C(=O)COC)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317940 569393556 /nfs/dbraw/zinc/39/35/56/569393556.db2.gz HVWJJOALJMUHGK-UHFFFAOYSA-N 0 0 441.532 2.956 50 5 IFBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(C)c(C)c1 ZINC000002494511 569405741 /nfs/dbraw/zinc/40/57/41/569405741.db2.gz HBODFUGEKUWAAC-QLYXXIJNSA-N 0 0 430.464 2.721 50 5 IFBARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000002642975 569413806 /nfs/dbraw/zinc/41/38/06/569413806.db2.gz LORQRMGHVNQOEY-UHFFFAOYSA-N 0 0 435.527 2.528 50 5 IFBARN CN(C(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)C1CCCCC1 ZINC000002649136 569414537 /nfs/dbraw/zinc/41/45/37/569414537.db2.gz AREYBSRCRCLXJF-UHFFFAOYSA-N 0 0 433.490 2.822 50 5 IFBARN COc1ccc(CCNC(=O)c2cc3cc([N+](=O)[O-])cc(OC)c3oc2=O)cc1OC ZINC000002710265 569417265 /nfs/dbraw/zinc/41/72/65/569417265.db2.gz RIZJOLPRDMKKKL-UHFFFAOYSA-N 0 0 428.397 2.700 50 5 IFBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)NCc1ccco1 ZINC000002720076 569417807 /nfs/dbraw/zinc/41/78/07/569417807.db2.gz GQTIPIXRJGKWDO-UHFFFAOYSA-N 0 0 444.494 2.790 50 5 IFBARN O=C(c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000002760450 569420489 /nfs/dbraw/zinc/42/04/89/569420489.db2.gz OVUXYMXQCBAMOQ-UHFFFAOYSA-N 0 0 425.466 2.895 50 5 IFBARN CNc1nc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)nc2ccccc21 ZINC000029424913 569430159 /nfs/dbraw/zinc/43/01/59/569430159.db2.gz GYXXARLKXOIGGK-UHFFFAOYSA-N 0 0 440.441 2.641 50 5 IFBARN COc1ccccc1CNC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057517082 569438666 /nfs/dbraw/zinc/43/86/66/569438666.db2.gz DWWBNZHFLLJQHW-UHFFFAOYSA-N 0 0 435.484 2.590 50 5 IFBARN CCc1c(C(=O)NCc2cccnc2N2CCOCC2)cnn1-c1ccc([N+](=O)[O-])cc1 ZINC000030634476 569445383 /nfs/dbraw/zinc/44/53/83/569445383.db2.gz HSTSFVWCGCKROO-UHFFFAOYSA-N 0 0 436.472 2.505 50 5 IFBARN CC(=O)CCc1ccc(OC[C@H](O)Cn2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000058101790 569447452 /nfs/dbraw/zinc/44/74/52/569447452.db2.gz NZEOEWPXHNQZDV-OAQYLSRUSA-N 0 0 439.468 2.817 50 5 IFBARN O=[N+]([O-])c1ccccc1-c1ccc(CN2CCN(C[C@@H](O)Cn3cccn3)CC2)s1 ZINC000058167883 569449256 /nfs/dbraw/zinc/44/92/56/569449256.db2.gz AVUWLCCBRPZRBV-QGZVFWFLSA-N 0 0 427.530 2.699 50 5 IFBARN COC(=O)c1cc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)OC)s1 ZINC000058197108 569450183 /nfs/dbraw/zinc/45/01/83/569450183.db2.gz BLTPWPVFMVHJRD-UHFFFAOYSA-N 0 0 428.806 2.900 50 5 IFBARN C[C@@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc(F)cc1Cl ZINC000003467985 569452020 /nfs/dbraw/zinc/45/20/20/569452020.db2.gz XCDRETZIGVVMNG-SECBINFHSA-N 0 0 449.778 2.554 50 5 IFBARN C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O ZINC000003593417 569454620 /nfs/dbraw/zinc/45/46/20/569454620.db2.gz UKYUJOKSBXRQDV-SFHVURJKSA-N 0 0 447.245 2.763 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccc(SC)c1)S(C)(=O)=O ZINC000003612950 569454958 /nfs/dbraw/zinc/45/49/58/569454958.db2.gz ZUYLQNMISDYLOU-UHFFFAOYSA-N 0 0 425.488 2.730 50 5 IFBARN COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003849459 569456660 /nfs/dbraw/zinc/45/66/60/569456660.db2.gz AQNLZKZECTVMKC-LJQANCHMSA-N 0 0 447.447 2.981 50 5 IFBARN COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1 ZINC000058778540 569456970 /nfs/dbraw/zinc/45/69/70/569456970.db2.gz PZWYDZBCOGHVAV-SECBINFHSA-N 0 0 428.228 2.727 50 5 IFBARN O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000004162313 569460570 /nfs/dbraw/zinc/46/05/70/569460570.db2.gz IDCQCRGROZFUCR-GQSCTRQFSA-N 0 0 446.415 2.946 50 5 IFBARN 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CN(Cc1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000012553946 523306533 /nfs/dbraw/zinc/30/65/33/523306533.db2.gz ANPUPMZAYQAPAD-UHFFFAOYSA-N 0 0 425.894 2.906 50 5 IFBARN CN(Cc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000012554945 523365007 /nfs/dbraw/zinc/36/50/07/523365007.db2.gz FLXYKOYTFSJWPI-UHFFFAOYSA-N 0 0 425.894 2.906 50 5 IFBARN CN(Cc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012523514 523374794 /nfs/dbraw/zinc/37/47/94/523374794.db2.gz RJXSKYLEAROVSM-UHFFFAOYSA-N 0 0 425.894 2.906 50 5 IFBARN COc1ccc(C(=O)NC(=O)COc2c(Br)cc(F)cc2[N+](=O)[O-])cc1 ZINC000012910867 523677851 /nfs/dbraw/zinc/67/78/51/523677851.db2.gz JMVDUZHFCBBFPJ-UHFFFAOYSA-N 0 0 427.182 2.840 50 5 IFBARN COCCOc1ccc(CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1 ZINC000032915262 524044039 /nfs/dbraw/zinc/04/40/39/524044039.db2.gz ORWHADJLBUTJHX-UHFFFAOYSA-N 0 0 429.429 2.625 50 5 IFBARN COc1ccc(NC(=O)CN2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1 ZINC000012628752 524494314 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ZINC000001038231 568653616 /nfs/dbraw/zinc/65/36/16/568653616.db2.gz BLOCOTIUXUVHGM-UHFFFAOYSA-N 0 0 435.897 2.969 50 5 IFBARN Cn1c(Cc2ccccc2)nnc1Sc1ccc([N+](=O)[O-])cc1C(=O)N1CCOCC1 ZINC000001060413 568655285 /nfs/dbraw/zinc/65/52/85/568655285.db2.gz CCWAILFEGHQQMV-UHFFFAOYSA-N 0 0 439.497 2.938 50 5 IFBARN CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Br)cc1 ZINC000001164165 568663900 /nfs/dbraw/zinc/66/39/00/568663900.db2.gz VXLZNUJREAAHJY-UHFFFAOYSA-N 0 0 428.264 2.617 50 5 IFBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(Cl)c(Cl)c1 ZINC000001164484 568664134 /nfs/dbraw/zinc/66/41/34/568664134.db2.gz HNZYYFXOGNWGRM-UHFFFAOYSA-N 0 0 437.191 2.924 50 5 IFBARN O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccc(N3CCCCC3)nn2)CC1 ZINC000015391642 568761776 /nfs/dbraw/zinc/76/17/76/568761776.db2.gz YMUNJOOKIYWUEY-UHFFFAOYSA-N 0 0 430.896 2.991 50 5 IFBARN Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)cc1[N+](=O)[O-] ZINC000015410029 568761891 /nfs/dbraw/zinc/76/18/91/568761891.db2.gz HDIBXTBLPBWZPF-GASCZTMLSA-N 0 0 433.486 2.953 50 5 IFBARN O=C(c1cc2c(nc3ccccn3c2=O)s1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015441491 568762316 /nfs/dbraw/zinc/76/23/16/568762316.db2.gz QNWMIGDHBLDHHC-UHFFFAOYSA-N 0 0 435.465 2.780 50 5 IFBARN CNc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)cc1[N+](=O)[O-] ZINC000015563507 568798233 /nfs/dbraw/zinc/79/82/33/568798233.db2.gz CCVADXIHJHZBEZ-UHFFFAOYSA-N 0 0 444.513 2.627 50 5 IFBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000015686132 568804644 /nfs/dbraw/zinc/80/46/44/568804644.db2.gz XDIGFTOZKOWVEB-UHFFFAOYSA-N 0 0 425.850 2.521 50 5 IFBARN COCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1c(C)cccn1c2=O ZINC000100627934 568837135 /nfs/dbraw/zinc/83/71/35/568837135.db2.gz IVIPYOMRRZJNAG-MRXNPFEDSA-N 0 0 431.496 2.574 50 5 IFBARN COCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1ccccn1c2=O ZINC000100679453 568838992 /nfs/dbraw/zinc/83/89/92/568838992.db2.gz FREDNXPPECKTBP-MRXNPFEDSA-N 0 0 431.496 2.656 50 5 IFBARN O=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2)Nc1ccccc1[N+](=O)[O-] ZINC000015882753 568857261 /nfs/dbraw/zinc/85/72/61/568857261.db2.gz SGLQRVZFMFQWAR-UHFFFAOYSA-N 0 0 437.481 2.814 50 5 IFBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)NC(=O)NC(C)(C)C ZINC000015912202 568858530 /nfs/dbraw/zinc/85/85/30/568858530.db2.gz CTZJNUVWDHDQQW-VIFPVBQESA-N 0 0 434.371 2.582 50 5 IFBARN Cc1c(Cl)cc(S(=O)(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)cc1[N+](=O)[O-] ZINC000026232105 568875919 /nfs/dbraw/zinc/87/59/19/568875919.db2.gz IJFDLPMBBFJMRC-MRXNPFEDSA-N 0 0 439.921 2.736 50 5 IFBARN C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1nnc2ccccn21 ZINC000026276594 568876274 /nfs/dbraw/zinc/87/62/74/568876274.db2.gz BHMMFGLEGBGKDG-ZDUSSCGKSA-N 0 0 429.868 2.884 50 5 IFBARN O=C(Nc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1 ZINC000016361944 568878626 /nfs/dbraw/zinc/87/86/26/568878626.db2.gz HEZSOPAWSSFHQG-UHFFFAOYSA-N 0 0 438.406 2.980 50 5 IFBARN COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=S)NC(C)=O)cc2)cc1[N+](=O)[O-] ZINC000001866416 568917007 /nfs/dbraw/zinc/91/70/07/568917007.db2.gz PWRVZYWHDHEAQV-UHFFFAOYSA-N 0 0 447.498 2.563 50 5 IFBARN COCCCN1CC(=O)N2[C@H](c3ccc([N+](=O)[O-])cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000001866688 568917032 /nfs/dbraw/zinc/91/70/32/568917032.db2.gz IBCJLCGHCBIGCU-NZQKXSOJSA-N 0 0 448.479 2.798 50 5 IFBARN CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C(=O)c3ccco3)C[C@@H]12 ZINC000169679387 568991186 /nfs/dbraw/zinc/99/11/86/568991186.db2.gz QRBWBIHLIXDOMJ-QUCCMNQESA-N 0 0 440.500 2.853 50 5 IFBARN Cc1cccc([N+](=O)[O-])c1NC(=O)CN1CCN(C(=O)N(C)Cc2ccccc2)CC1 ZINC000036398292 569101364 /nfs/dbraw/zinc/10/13/64/569101364.db2.gz BAQZTVKFDAZAMT-UHFFFAOYSA-N 0 0 425.489 2.711 50 5 IFBARN C[C@](O)(CNC(=O)c1cccc([N+](=O)[O-])c1I)c1ccc(F)cc1 ZINC000170595103 569141382 /nfs/dbraw/zinc/14/13/82/569141382.db2.gz DCCLCQVHEKEKTC-INIZCTEOSA-N 0 0 444.200 2.976 50 5 IFBARN O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc([N+](=O)[O-])cc1 ZINC000013572358 569155637 /nfs/dbraw/zinc/15/56/37/569155637.db2.gz MWNHNOOEPBUXAN-KGLIPLIRSA-N 0 0 444.538 2.832 50 5 IFBARN O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1cccc([N+](=O)[O-])c1 ZINC000013572210 569155782 /nfs/dbraw/zinc/15/57/82/569155782.db2.gz NOTCVXPHGRRRSW-KGLIPLIRSA-N 0 0 444.538 2.832 50 5 IFBARN Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000017098398 569173908 /nfs/dbraw/zinc/17/39/08/569173908.db2.gz FVGRMCJDHOKXHU-GOSISDBHSA-N 0 0 433.486 2.712 50 5 IFBARN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(S(=O)(=O)c2cc[nH]n2)CC1 ZINC000252501762 569188120 /nfs/dbraw/zinc/18/81/20/569188120.db2.gz UJPWTOPQZZLCAL-UHFFFAOYSA-N 0 0 439.803 2.501 50 5 IFBARN CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2Cl)c1=O ZINC000037558901 569200825 /nfs/dbraw/zinc/20/08/25/569200825.db2.gz ROYLEYJSFZTQMQ-UHFFFAOYSA-N 0 0 425.832 2.979 50 5 IFBARN COc1ccc(-n2c3ncn(Cc4cccc([N+](=O)[O-])c4)c3c(=O)n(CC(C)C)c2=O)cc1 ZINC000037559774 569200972 /nfs/dbraw/zinc/20/09/72/569200972.db2.gz ZYWUXDXKBZRUSE-UHFFFAOYSA-N 0 0 449.467 2.970 50 5 IFBARN CCOC(=O)C1=C(C)n2c(=O)c(=Cc3cccc([N+](=O)[O-])c3)sc2=N[C@H]1c1ccccc1 ZINC000252678933 569210703 /nfs/dbraw/zinc/21/07/03/569210703.db2.gz HUSRKJFHMLINOV-FQEVSTJZSA-N 0 0 449.488 2.815 50 5 IFBARN COC(=O)c1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc([N+](=O)[O-])c1 ZINC000009088499 569293670 /nfs/dbraw/zinc/29/36/70/569293670.db2.gz WSXDQAFDIHYFAY-UHFFFAOYSA-N 0 0 435.439 2.647 50 5 IFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000009090442 569293689 /nfs/dbraw/zinc/29/36/89/569293689.db2.gz SBWLRSLFIGIYAT-KBPBESRZSA-N 0 0 449.485 2.654 50 5 IFBARN Cc1cc2oc(=O)cc(COC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2cc1C ZINC000009588721 569297298 /nfs/dbraw/zinc/29/72/98/569297298.db2.gz OZXMKKJLENCRMI-UHFFFAOYSA-N 0 0 436.376 2.657 50 5 IFBARN O=[N+]([O-])c1ccccc1N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000009601711 569297440 /nfs/dbraw/zinc/29/74/40/569297440.db2.gz NZJRGRGZJORUDH-UHFFFAOYSA-N 0 0 426.292 2.868 50 5 IFBARN CCCCN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000013041679 569308139 /nfs/dbraw/zinc/30/81/39/569308139.db2.gz AOBZUJFNHDOYBK-UHFFFAOYSA-N 0 0 437.884 2.927 50 5 IFBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccccc1OCC ZINC000013062714 569308682 /nfs/dbraw/zinc/30/86/82/569308682.db2.gz LOSXDBMPQYBYMN-QLYXXIJNSA-N 0 0 446.463 2.503 50 5 IFBARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1 ZINC000013112733 569310122 /nfs/dbraw/zinc/31/01/22/569310122.db2.gz ZIEAYLUTQOBAOX-UHFFFAOYSA-N 0 0 434.470 2.866 50 5 IFBARN Cc1csc(Sc2ccc(C(=O)OCC(=O)NC(=O)NC(C)C)cc2[N+](=O)[O-])n1 ZINC000013134872 569311367 /nfs/dbraw/zinc/31/13/67/569311367.db2.gz BDTSZBXFZRNUGG-UHFFFAOYSA-N 0 0 438.487 2.902 50 5 IFBARN O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc2c(c1)CCC2 ZINC000013148627 569312064 /nfs/dbraw/zinc/31/20/64/569312064.db2.gz BDJJFTPNCHVQQN-UHFFFAOYSA-N 0 0 431.832 2.649 50 5 IFBARN CCOc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC ZINC000019533876 569320585 /nfs/dbraw/zinc/32/05/85/569320585.db2.gz QBSLDBGLKWZZNR-UHFFFAOYSA-N 0 0 435.502 2.509 50 5 IFBARN CCCNC(=O)[C@@H]1CN(CC(=O)Nc2c(C)c(C)ccc2[N+](=O)[O-])c2ccccc2O1 ZINC000019531402 569320796 /nfs/dbraw/zinc/32/07/96/569320796.db2.gz GOLBVEFSVUSMBK-IBGZPJMESA-N 0 0 426.473 2.944 50 5 IFBARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCN1CCOCC1 ZINC000020219678 569356716 /nfs/dbraw/zinc/35/67/16/569356716.db2.gz FCNJJSVJLBAIEZ-FQEVSTJZSA-N 0 0 435.436 2.579 50 5 IFBARN CCOC(=O)C1=C(CN2CCc3cc(C)c([N+](=O)[O-])cc32)NC(=O)N[C@@H]1c1ccco1 ZINC000095459858 569369535 /nfs/dbraw/zinc/36/95/35/569369535.db2.gz ROHYXJJSVXHBGU-LJQANCHMSA-N 0 0 426.429 2.730 50 5 IFBARN CC(C)C[C@H]1C[C@@H](Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CCO1 ZINC000095464297 569370541 /nfs/dbraw/zinc/37/05/41/569370541.db2.gz FNORDINSODDLOA-RDJZCZTQSA-N 0 0 427.523 2.621 50 5 IFBARN CN(Cc1ccccc1F)C(=O)CN1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000095941517 569375454 /nfs/dbraw/zinc/37/54/54/569375454.db2.gz YWJLLAGQGUKPGS-UHFFFAOYSA-N 0 0 440.479 2.781 50 5 IFBARN CC[C@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(S(C)(=O)=O)CC2)n1 ZINC000096317128 569393245 /nfs/dbraw/zinc/39/32/45/569393245.db2.gz JDVRERWECWAUQW-HNNXBMFYSA-N 0 0 447.561 2.879 50 5 IFBARN C[C@H](CO)[C@@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000225606609 569405428 /nfs/dbraw/zinc/40/54/28/569405428.db2.gz GMAQERRHKSTTBQ-QLJPJBMISA-N 0 0 444.307 2.786 50 5 IFBARN C[C@H](OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000002623853 569411372 /nfs/dbraw/zinc/41/13/72/569411372.db2.gz WIIKYIZXEJRMRR-NSHDSACASA-N 0 0 439.346 2.914 50 5 IFBARN Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc([N+](=O)[O-])cc2)SCC3)no1 ZINC000002720081 569417762 /nfs/dbraw/zinc/41/77/62/569417762.db2.gz DNHAWUBRTHGPJX-UHFFFAOYSA-N 0 0 445.482 2.816 50 5 IFBARN CCOC(=O)CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000002724054 569418054 /nfs/dbraw/zinc/41/80/54/569418054.db2.gz NKGHXLQHURRZTD-UHFFFAOYSA-N 0 0 441.469 2.761 50 5 IFBARN Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCCCC4)cc1[N+](=O)[O-] ZINC000002781616 569421138 /nfs/dbraw/zinc/42/11/38/569421138.db2.gz QWXCBJROFDIKOP-UHFFFAOYSA-N 0 0 444.517 2.999 50 5 IFBARN COc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000002876901 569423855 /nfs/dbraw/zinc/42/38/55/569423855.db2.gz LJDNMJWDBYTQEX-UHFFFAOYSA-N 0 0 441.469 2.888 50 5 IFBARN CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N[C@H](CC)Cc2ccccc2)cc1[N+](=O)[O-] ZINC000003023968 569436184 /nfs/dbraw/zinc/43/61/84/569436184.db2.gz RUXAORJGGZTLJA-QGZVFWFLSA-N 0 0 448.497 2.683 50 5 IFBARN CCOC(=O)[C@H](Cc1cc([N+](=O)[O-])c(Oc2ccc(OC)cc2)c([N+](=O)[O-])c1)NC(C)=O ZINC000003119041 569440397 /nfs/dbraw/zinc/44/03/97/569440397.db2.gz DLPBXXBCYRROAB-INIZCTEOSA-N 0 0 447.400 2.914 50 5 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Cc1nn(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)c1[N+](=O)[O-] ZINC000023424125 526282560 /nfs/dbraw/zinc/28/25/60/526282560.db2.gz YZVPEQSDNMZMPL-UHFFFAOYSA-N 0 0 429.502 2.525 50 5 IFBARN O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012557741 526423911 /nfs/dbraw/zinc/42/39/11/526423911.db2.gz PTDNTUNJAMUZEW-UHFFFAOYSA-N 0 0 426.381 2.600 50 5 IFBARN O=C(c1ccc2nc3ccccc3c(=O)n2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020646334 526736422 /nfs/dbraw/zinc/73/64/22/526736422.db2.gz VCMKPVRKMNMMJI-UHFFFAOYSA-N 0 0 429.436 2.718 50 5 IFBARN O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000017752135 526917255 /nfs/dbraw/zinc/91/72/55/526917255.db2.gz ATQAGCRJJKFOMI-YQMDMEMYSA-N 0 0 446.415 2.946 50 5 IFBARN O=C(c1sccc1-n1cccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000023688104 526933996 /nfs/dbraw/zinc/93/39/96/526933996.db2.gz IWKLXBFFHGQLKB-UHFFFAOYSA-N 0 0 446.510 2.594 50 5 IFBARN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2cccc([N+](=O)[O-])c2)OCC3)c(=O)n(C)c1=O ZINC000020890360 527090701 /nfs/dbraw/zinc/09/07/01/527090701.db2.gz UYTFLHBIKBOUGU-NRFANRHFSA-N 0 0 432.436 2.734 50 5 IFBARN O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000012572443 527254066 /nfs/dbraw/zinc/25/40/66/527254066.db2.gz ROEANEGOWCCUES-UHFFFAOYSA-N 0 0 434.430 2.930 50 5 IFBARN O=C(NC1CCCCC1)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)OCCO2 ZINC000035318096 527515268 /nfs/dbraw/zinc/51/52/68/527515268.db2.gz PQFKJLFRQIMGLT-FQEVSTJZSA-N 0 0 447.488 2.652 50 5 IFBARN Nc1nc(CCCN2CCOCC2)nc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000020462680 527551311 /nfs/dbraw/zinc/55/13/11/527551311.db2.gz JYFSDHLBILYHEO-UHFFFAOYSA-N 0 0 440.548 2.691 50 5 IFBARN Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCc2ccccc2C1 ZINC000016976417 527573852 /nfs/dbraw/zinc/57/38/52/527573852.db2.gz QRCAZEHVDVMVTD-UHFFFAOYSA-N 0 0 440.481 2.844 50 5 IFBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000015742885 527606133 /nfs/dbraw/zinc/60/61/33/527606133.db2.gz JKZWMYWUKFLUSV-VQHVLOKHSA-N 0 0 449.916 2.936 50 5 IFBARN O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000008449324 556180738 /nfs/dbraw/zinc/18/07/38/556180738.db2.gz OQSRFMYRDIDCDV-LPTDTENNSA-N 0 0 446.415 2.946 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(C)=O)[C@H]2C1=O ZINC000043710806 556186547 /nfs/dbraw/zinc/18/65/47/556186547.db2.gz LSBXBYVHMIJRLS-LRGNLBRXSA-N 0 0 433.420 2.582 50 5 IFBARN CCn1c(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)nc2ccccc21 ZINC000032743514 556304078 /nfs/dbraw/zinc/30/40/78/556304078.db2.gz LIJAKEVHMVNCJZ-UHFFFAOYSA-N 0 0 445.501 2.597 50 5 IFBARN Cc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2c1 ZINC000059855909 556324076 /nfs/dbraw/zinc/32/40/76/556324076.db2.gz UCTBBZZJCISBRJ-UHFFFAOYSA-N 0 0 429.454 2.796 50 5 IFBARN CC1CCC(NS(=O)(=O)c2ccc(N3CCC[C@H]3C(=O)N(C)C)c([N+](=O)[O-])c2)CC1 ZINC000032853544 556431902 /nfs/dbraw/zinc/43/19/02/556431902.db2.gz LIOLBPXQESBMRC-JMLCCBQJSA-N 0 0 438.550 2.509 50 5 IFBARN COc1ccc(NC(=S)N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000004558641 556457281 /nfs/dbraw/zinc/45/72/81/556457281.db2.gz AYHCJIBTRMMIDY-SNVBAGLBSA-N 0 0 444.728 2.857 50 5 IFBARN CCc1ccccc1N1C[C@@H](C(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1=O ZINC000011080949 556521523 /nfs/dbraw/zinc/52/15/23/556521523.db2.gz OGGBLCZFZHQLOU-KRWDZBQOSA-N 0 0 441.484 2.886 50 5 IFBARN COc1cc(CCNC(=O)C2CCN(C(=O)c3cccs3)CC2)c([N+](=O)[O-])cc1OC ZINC000011081721 556528207 /nfs/dbraw/zinc/52/82/07/556528207.db2.gz ALDGHXWWEJLXQZ-UHFFFAOYSA-N 0 0 447.513 2.885 50 5 IFBARN CC(C)c1nncn1CCNc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000072307662 556561668 /nfs/dbraw/zinc/56/16/68/556561668.db2.gz HBGIINRDMSNDQE-OAHLLOKOSA-N 0 0 436.538 2.842 50 5 IFBARN C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(C(=O)c2ccccc2O)CC1 ZINC000072308214 556564589 /nfs/dbraw/zinc/56/45/89/556564589.db2.gz RKGLQMQZVZIXGC-CYBMUJFWSA-N 0 0 432.864 2.739 50 5 IFBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000016045208 556579224 /nfs/dbraw/zinc/57/92/24/556579224.db2.gz YVETXMZJMCENHQ-INIZCTEOSA-N 0 0 426.425 2.596 50 5 IFBARN O=C(NC[C@H](O)c1ccc([N+](=O)[O-])cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000032999810 556653485 /nfs/dbraw/zinc/65/34/85/556653485.db2.gz ZFUXSLFQDMRLJT-NRFANRHFSA-N 0 0 444.447 2.816 50 5 IFBARN CCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c1nc1ccccn1c2=O ZINC000100754570 556664688 /nfs/dbraw/zinc/66/46/88/556664688.db2.gz WKQNUZLDBBEYBO-UHFFFAOYSA-N 0 0 445.479 2.587 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000011118245 556687438 /nfs/dbraw/zinc/68/74/38/556687438.db2.gz BDPLBASUSJILAZ-UHFFFAOYSA-N 0 0 437.449 2.782 50 5 IFBARN Cc1ccc(CS(=O)(=O)c2nnc(NC(=O)COc3ccccc3[N+](=O)[O-])s2)cc1 ZINC000013625678 556703853 /nfs/dbraw/zinc/70/38/53/556703853.db2.gz ZUIOCHKMIAEDCK-UHFFFAOYSA-N 0 0 448.482 2.746 50 5 IFBARN COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1 ZINC000022998433 556840786 /nfs/dbraw/zinc/84/07/86/556840786.db2.gz HWIOWDBMHAMCOI-UHFFFAOYSA-N 0 0 432.458 2.785 50 5 IFBARN O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])N1CCCc2ccccc21 ZINC000008750705 556845386 /nfs/dbraw/zinc/84/53/86/556845386.db2.gz YTMCUOFSOOEZAE-UHFFFAOYSA-N 0 0 445.497 2.738 50 5 IFBARN COc1cc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c([N+](=O)[O-])cc1OC ZINC000023106234 557001252 /nfs/dbraw/zinc/00/12/52/557001252.db2.gz OLVPKYNYJXCWCW-SFHVURJKSA-N 0 0 433.436 2.554 50 5 IFBARN COc1cc(/C=C\C(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc2c1OCCO2 ZINC000098009197 557017924 /nfs/dbraw/zinc/01/79/24/557017924.db2.gz RLOUCOBVAPYLGJ-WAYWQWQTSA-N 0 0 439.468 2.732 50 5 IFBARN O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1 ZINC000048279258 557057381 /nfs/dbraw/zinc/05/73/81/557057381.db2.gz VQYNBDWZZAKRMS-LBPRGKRZSA-N 0 0 431.836 2.859 50 5 IFBARN O=C(NCc1ccccc1)[C@H]1CSCN1C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1 ZINC000024668448 557123045 /nfs/dbraw/zinc/12/30/45/557123045.db2.gz DJYRIGOPJVBHKI-LJQANCHMSA-N 0 0 437.481 2.612 50 5 IFBARN Cc1nn(Cc2ccc(C(=O)N3NC(C(F)F)=C[C@@]3(O)C(F)F)cc2)c(C)c1[N+](=O)[O-] ZINC000000652794 557125886 /nfs/dbraw/zinc/12/58/86/557125886.db2.gz AKJXCWRCAVDZME-GOSISDBHSA-N 0 0 443.357 2.877 50 5 IFBARN COCCNC(=O)c1ccccc1NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000025166086 557197867 /nfs/dbraw/zinc/19/78/67/557197867.db2.gz IINPTQIUHJWZSH-UHFFFAOYSA-N 0 0 426.473 2.826 50 5 IFBARN CCOC(=O)Cn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000100877754 557197891 /nfs/dbraw/zinc/19/78/91/557197891.db2.gz IVPWQUBGVWRKGU-XDOYNYLZSA-N 0 0 442.453 2.874 50 5 IFBARN COc1cc(COC(=O)c2ccccc2S(C)(=O)=O)c([N+](=O)[O-])cc1OC(F)F ZINC000024908889 557217362 /nfs/dbraw/zinc/21/73/62/557217362.db2.gz YBOJHCCLTQDCRW-UHFFFAOYSA-N 0 0 431.369 2.965 50 5 IFBARN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000018178905 557245865 /nfs/dbraw/zinc/24/58/65/557245865.db2.gz SIFSIBAYAFDXME-QZTJIDSGSA-N 0 0 433.468 2.772 50 5 IFBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1cccnc1 ZINC000101177229 557262720 /nfs/dbraw/zinc/26/27/20/557262720.db2.gz KEJYXOMTLAKQLU-SZXQPVLSSA-N 0 0 445.479 2.618 50 5 IFBARN N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 ZINC000100627287 557266417 /nfs/dbraw/zinc/26/64/17/557266417.db2.gz NJPULBLSXNGTQU-UHFFFAOYSA-N 0 0 439.475 2.742 50 5 IFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000829122 557266657 /nfs/dbraw/zinc/26/66/57/557266657.db2.gz JUTAKLXJWVZJLY-SQWSFHKJSA-N 0 0 449.488 2.707 50 5 IFBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3)c(=N)n1C[C@H]1CCCO1)c2=O ZINC000100662645 557269057 /nfs/dbraw/zinc/26/90/57/557269057.db2.gz ORVLOEWRVGCRBX-GOSISDBHSA-N 0 0 443.507 2.546 50 5 IFBARN O=C(c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023379269 557352173 /nfs/dbraw/zinc/35/21/73/557352173.db2.gz ZQAQPPBLRNEOBK-UHFFFAOYSA-N 0 0 448.819 2.843 50 5 IFBARN C[C@H](c1nc2ccccc2s1)N1CCN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC1 ZINC000024572738 557456279 /nfs/dbraw/zinc/45/62/79/557456279.db2.gz HCZYQDDSVIUTHM-CYBMUJFWSA-N 0 0 447.542 2.735 50 5 IFBARN CCCC(CCC)C(=O)NCCn1ncc2c1ncn(Cc1cccc([N+](=O)[O-])c1)c2=O ZINC000012071811 557526784 /nfs/dbraw/zinc/52/67/84/557526784.db2.gz DPADEMCWPYTHQY-UHFFFAOYSA-N 0 0 440.504 2.882 50 5 IFBARN O=C(NCc1ccccc1)c1coc(CN2CCN(Cc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000034677976 557840634 /nfs/dbraw/zinc/84/06/34/557840634.db2.gz RGWRFDAZHYHHKH-UHFFFAOYSA-N 0 0 435.484 2.831 50 5 IFBARN O=C(NCc1ccccc1)c1coc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000034677975 557840649 /nfs/dbraw/zinc/84/06/49/557840649.db2.gz BVKZCZJFUAJGDT-UHFFFAOYSA-N 0 0 435.484 2.831 50 5 IFBARN O=c1/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc(=O)c(-c3ccccc3)nn12 ZINC000001129705 562920532 /nfs/dbraw/zinc/92/05/32/562920532.db2.gz ZLESZEOZBWKAAO-PDGQHHTCSA-N 0 0 444.428 2.894 50 5 IFBARN Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c(=O)n(-c2ccccc2)n1C ZINC000002617140 562928446 /nfs/dbraw/zinc/92/84/46/562928446.db2.gz VTUYVKHRYKFKCV-GFCCVEGCSA-N 0 0 430.442 2.638 50 5 IFBARN COc1ccc(-c2c(=O)n(OCc3ccccc3[N+](=O)[O-])c3ccccc3[n+]2[O-])c(OC)c1 ZINC000002844478 562930273 /nfs/dbraw/zinc/93/02/73/562930273.db2.gz QHGZLRSSZNEODT-UHFFFAOYSA-N 0 0 449.419 2.856 50 5 IFBARN C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)c1ccccc1Br ZINC000003410354 562935357 /nfs/dbraw/zinc/93/53/57/562935357.db2.gz OIYXRPDCSSLVQY-NSHDSACASA-N 0 0 435.230 2.902 50 5 IFBARN Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c([N+](=O)[O-])n1 ZINC000009119610 562967366 /nfs/dbraw/zinc/96/73/66/562967366.db2.gz JSDBUVCPNDKBBV-UHFFFAOYSA-N 0 0 448.501 2.880 50 5 IFBARN O=C(/C=C/c1ccccc1)NCC(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000015034063 568633568 /nfs/dbraw/zinc/63/35/68/568633568.db2.gz LMMMHRZDEUGPBA-RMKNXTFCSA-N 0 0 436.390 2.971 50 5 IFBARN O=C(c1cccc2ccccc21)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000000899655 568635228 /nfs/dbraw/zinc/63/52/28/568635228.db2.gz BIDUKIIQKHYJGQ-UHFFFAOYSA-N 0 0 425.466 2.895 50 5 IFBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)CNc1cc([N+](=O)[O-])ccc1NCCO ZINC000015125661 568644848 /nfs/dbraw/zinc/64/48/48/568644848.db2.gz BOOGITNESFJMGP-UHFFFAOYSA-N 0 0 436.490 2.905 50 5 IFBARN COc1ccc(C(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)cc1OC ZINC000001074344 568654822 /nfs/dbraw/zinc/65/48/22/568654822.db2.gz RAKRUVYIISKQDZ-UHFFFAOYSA-N 0 0 443.485 2.963 50 5 IFBARN Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cccc1[N+](=O)[O-] ZINC000001118641 568659591 /nfs/dbraw/zinc/65/95/91/568659591.db2.gz OEZRRWTXPNUTKG-UHFFFAOYSA-N 0 0 439.877 2.830 50 5 IFBARN COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])cc1OC ZINC000001133613 568661849 /nfs/dbraw/zinc/66/18/49/568661849.db2.gz PAQHMYRCAWJHHW-UHFFFAOYSA-N 0 0 435.458 2.649 50 5 IFBARN O=[N+]([O-])c1ccc(NCCc2c[nH]c3ccccc23)c(S(=O)(=O)N2CCOCC2)c1 ZINC000015208677 568732355 /nfs/dbraw/zinc/73/23/55/568732355.db2.gz AWOASXHQPWPPDU-UHFFFAOYSA-N 0 0 430.486 2.752 50 5 IFBARN Cc1cccc(C)c1NC(=O)CN1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000031653178 568741432 /nfs/dbraw/zinc/74/14/32/568741432.db2.gz IRSCUGGUWLHKQL-UHFFFAOYSA-N 0 0 449.515 2.684 50 5 IFBARN CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc([N+](=O)[O-])cc3)co2)s1 ZINC000015391425 568761728 /nfs/dbraw/zinc/76/17/28/568761728.db2.gz IRKQGEQXVTZXFI-UHFFFAOYSA-N 0 0 448.438 2.869 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3C=Cc4ccccc4N3[C@@H](C(C)=O)[C@H]2C1=O ZINC000248379097 568782339 /nfs/dbraw/zinc/78/23/39/568782339.db2.gz LSBXBYVHMIJRLS-SEVLPDGMSA-N 0 0 433.420 2.582 50 5 IFBARN Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000015704395 568807410 /nfs/dbraw/zinc/80/74/10/568807410.db2.gz NSWXEZUQSHVQMP-UHFFFAOYSA-N 0 0 439.877 2.830 50 5 IFBARN O=C1CCSc2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2N1 ZINC000015731015 568814280 /nfs/dbraw/zinc/81/42/80/568814280.db2.gz UVDBSQHCBWSXLG-UHFFFAOYSA-N 0 0 448.526 2.540 50 5 IFBARN COc1cc(/C=C2/SC(=N)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000015800417 568839353 /nfs/dbraw/zinc/83/93/53/568839353.db2.gz XCFXGKFCUHHNBY-ZROIWOOFSA-N 0 0 435.439 2.510 50 5 IFBARN COC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000006136535 568845205 /nfs/dbraw/zinc/84/52/05/568845205.db2.gz LSMXSLAWPLGQJK-SECBINFHSA-N 0 0 431.685 2.942 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(OC)c(OC)c1OC ZINC000016091211 568870349 /nfs/dbraw/zinc/87/03/49/568870349.db2.gz QIULCNHNCOSDCO-LLVKDONJSA-N 0 0 434.401 2.813 50 5 IFBARN CCOc1c(O)ccc([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1[N+](=O)[O-] ZINC000016361668 568878591 /nfs/dbraw/zinc/87/85/91/568878591.db2.gz 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IFBARN COCCn1ccc2ccc(C(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)c([N+](=O)[O-])ccc34)cc21 ZINC000524729963 569125969 /nfs/dbraw/zinc/12/59/69/569125969.db2.gz PMLKJEXBDAYHFT-MAUKXSAKSA-N 0 0 436.468 2.617 50 5 IFBARN COCCn1ccc2c1cccc2C(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N+](=O)[O-])ccc12 ZINC000524730723 569126096 /nfs/dbraw/zinc/12/60/96/569126096.db2.gz ULUPXMLROWYRIN-JKSUJKDBSA-N 0 0 436.468 2.617 50 5 IFBARN C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CC[C@@]12CCCN(C(=O)OC(C)(C)C)C2 ZINC000170614470 569146408 /nfs/dbraw/zinc/14/64/08/569146408.db2.gz RMDFKAGTWQNDAJ-OYHNWAKOSA-N 0 0 446.504 2.715 50 5 IFBARN Nc1nccc([C@H]2CCCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])C2)n1 ZINC000170616218 569146630 /nfs/dbraw/zinc/14/66/30/569146630.db2.gz CXWUVCXWKZURDV-JTQLQIEISA-N 0 0 431.396 2.645 50 5 IFBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000009956201 569151318 /nfs/dbraw/zinc/15/13/18/569151318.db2.gz JGHTUPCPUXGEQX-UHFFFAOYSA-N 0 0 443.403 2.760 50 5 IFBARN O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1 ZINC000010255353 569154052 /nfs/dbraw/zinc/15/40/52/569154052.db2.gz LICXWZGZCJKNGA-HNNXBMFYSA-N 0 0 430.486 2.550 50 5 IFBARN CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@H]2C1 ZINC000249684696 569155449 /nfs/dbraw/zinc/15/54/49/569155449.db2.gz DYCVVCHUXHNSEM-AUSIDOKSSA-N 0 0 449.467 2.771 50 5 IFBARN COCCCNC(=O)c1ccccc1N1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000037524040 569198429 /nfs/dbraw/zinc/19/84/29/569198429.db2.gz SXVHUEXDQOZGHR-UHFFFAOYSA-N 0 0 440.500 2.760 50 5 IFBARN COCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000009288584 569295058 /nfs/dbraw/zinc/29/50/58/569295058.db2.gz AGCFLWQVAWBHEQ-UHFFFAOYSA-N 0 0 427.866 2.815 50 5 IFBARN Cc1cccc(C(=O)NCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)c1 ZINC000009327561 569295516 /nfs/dbraw/zinc/29/55/16/569295516.db2.gz ZHBQGWHTEWDGOM-UHFFFAOYSA-N 0 0 425.470 2.937 50 5 IFBARN CNC(=O)CN(C)c1ccc(C(=O)c2sc(N3CCCCC3)nc2C)cc1[N+](=O)[O-] ZINC000019309409 569317692 /nfs/dbraw/zinc/31/76/92/569317692.db2.gz QAEMWAOKMRTEEK-UHFFFAOYSA-N 0 0 431.518 2.763 50 5 IFBARN Cn1ccnc1[C@@](O)(CCNc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)C(F)(F)F ZINC000078726137 569318700 /nfs/dbraw/zinc/31/87/00/569318700.db2.gz NHXZDMWUNWVYLB-SFHVURJKSA-N 0 0 441.410 2.816 50 5 IFBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3Br)CC2)cc1 ZINC000019851594 569330324 /nfs/dbraw/zinc/33/03/24/569330324.db2.gz AOVCEYFNBSXQIK-UHFFFAOYSA-N 0 0 440.319 2.864 50 5 IFBARN O=C(NC1CCCC1)[C@@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N(CCO)Cc1ccccc1 ZINC000020108526 569334340 /nfs/dbraw/zinc/33/43/40/569334340.db2.gz SHXBQNDYFIELOW-JOCHJYFZSA-N 0 0 441.484 2.918 50 5 IFBARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1CCCN1CCOCC1 ZINC000020219664 569356635 /nfs/dbraw/zinc/35/66/35/569356635.db2.gz ASDAPNQFYWDYGK-NRFANRHFSA-N 0 0 449.463 2.969 50 5 IFBARN O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1CCN1CCOCC1 ZINC000020219679 569356689 /nfs/dbraw/zinc/35/66/89/569356689.db2.gz FCNJJSVJLBAIEZ-HXUWFJFHSA-N 0 0 435.436 2.579 50 5 IFBARN Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)c3c2c1 ZINC000020321728 569360092 /nfs/dbraw/zinc/36/00/92/569360092.db2.gz PCZJKIDHPIPNDF-UHFFFAOYSA-N 0 0 447.451 2.708 50 5 IFBARN CC(C)C[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CCO1 ZINC000095464294 569370555 /nfs/dbraw/zinc/37/05/55/569370555.db2.gz FNORDINSODDLOA-NVXWUHKLSA-N 0 0 427.523 2.621 50 5 IFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1 ZINC000095469699 569371531 /nfs/dbraw/zinc/37/15/31/569371531.db2.gz KORNROOTEAWXKL-UHFFFAOYSA-N 0 0 449.920 2.711 50 5 IFBARN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(S(C)(=O)=O)cc1Br ZINC000095954511 569376842 /nfs/dbraw/zinc/37/68/42/569376842.db2.gz PVRZBMQHGNLSMW-UHFFFAOYSA-N 0 0 449.304 2.870 50 5 IFBARN COCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COCc1ccccc1 ZINC000096293786 569391656 /nfs/dbraw/zinc/39/16/56/569391656.db2.gz GSSHLXOEGLLTFB-UHFFFAOYSA-N 0 0 440.456 2.879 50 5 IFBARN CCCN(C)C(=O)Cn1c2cc(Cl)ccc2c(=O)n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000096317857 569392289 /nfs/dbraw/zinc/39/22/89/569392289.db2.gz GZNJKIHFIGWGHE-UHFFFAOYSA-N 0 0 430.848 2.582 50 5 IFBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C\c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C ZINC000096920774 569402510 /nfs/dbraw/zinc/40/25/10/569402510.db2.gz RFRQCBSQRGGNAS-GEXIGZQTSA-N 0 0 434.474 2.510 50 5 IFBARN C[C@]1(CNC(=O)Cc2cccc([N+](=O)[O-])c2)CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)C1 ZINC000225669517 569406480 /nfs/dbraw/zinc/40/64/80/569406480.db2.gz MQWILCJLYDWJEK-JOCHJYFZSA-N 0 0 440.456 2.643 50 5 IFBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)Nc1nccs1 ZINC000002720080 569417801 /nfs/dbraw/zinc/41/78/01/569417801.db2.gz OXTBURPBGABQKW-UHFFFAOYSA-N 0 0 447.523 2.976 50 5 IFBARN CCCCNS(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 ZINC000002827484 569423059 /nfs/dbraw/zinc/42/30/59/569423059.db2.gz HANMHCSAPSPJHC-UHFFFAOYSA-N 0 0 437.474 2.943 50 5 IFBARN Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002876597 569423849 /nfs/dbraw/zinc/42/38/49/569423849.db2.gz RQKDHRUWJXIOGP-UHFFFAOYSA-N 0 0 429.433 2.767 50 5 IFBARN Cn1ccnc1[C@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000029081146 569426136 /nfs/dbraw/zinc/42/61/36/569426136.db2.gz NLAYRDVASOUJJZ-HXUWFJFHSA-N 0 0 439.447 2.823 50 5 IFBARN CN(C)c1ccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057710612 569440964 /nfs/dbraw/zinc/44/09/64/569440964.db2.gz YELRZCMOWHQIRX-UHFFFAOYSA-N 0 0 434.500 2.970 50 5 IFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN([C@@H](C)c2nc(C(C)(C)C)no2)CC1 ZINC000030571536 569443969 /nfs/dbraw/zinc/44/39/69/569443969.db2.gz YOOAMRMCTSZKDX-AWEZNQCLSA-N 0 0 437.522 2.651 50 5 IFBARN Cn1nnnc1Sc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc32)cc1[N+](=O)[O-] ZINC000003366763 569448215 /nfs/dbraw/zinc/44/82/15/569448215.db2.gz JGOJGVAVLLSWMG-UHFFFAOYSA-N 0 0 438.425 2.791 50 5 IFBARN Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000003384026 569448936 /nfs/dbraw/zinc/44/89/36/569448936.db2.gz ACJKGKSXJDAFLM-UHFFFAOYSA-N 0 0 433.424 2.715 50 5 IFBARN C[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc(F)cc1Cl ZINC000003467981 569452006 /nfs/dbraw/zinc/45/20/06/569452006.db2.gz XCDRETZIGVVMNG-VIFPVBQESA-N 0 0 449.778 2.554 50 5 IFBARN COc1cc(OC)cc([C@H](NC(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)c2nccn2C)c1 ZINC000032301417 569461124 /nfs/dbraw/zinc/46/11/24/569461124.db2.gz LRGHFFLKEJTUFT-SFHVURJKSA-N 0 0 436.428 2.741 50 5 IFBARN O=C(CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1)N1CCc2ccccc21 ZINC000059419180 569461331 /nfs/dbraw/zinc/46/13/31/569461331.db2.gz VZGGPLIZAOWJRH-UHFFFAOYSA-N 0 0 428.876 2.595 50 5 IFBARN COc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008396686 569463219 /nfs/dbraw/zinc/46/32/19/569463219.db2.gz MAOHKOQJHDHECE-UHFFFAOYSA-N 0 0 433.486 2.730 50 5 IFBARN Cc1cc([N+](=O)[O-])nn1CC(=O)Nn1c(=O)c2ccccc2nc1-c1cccc(Cl)c1 ZINC000008660866 569469803 /nfs/dbraw/zinc/46/98/03/569469803.db2.gz ZGYATCPOVRZJPX-UHFFFAOYSA-N 0 0 438.831 2.900 50 5 IFBARN O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008718206 569471235 /nfs/dbraw/zinc/47/12/35/569471235.db2.gz DTSLRESWFULHNQ-UHFFFAOYSA-N 0 0 440.481 2.532 50 5 IFBARN Cc1cc(C)n(C[C@@H](O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)n1 ZINC000008721961 569471775 /nfs/dbraw/zinc/47/17/75/569471775.db2.gz FIRFPICUOGEYIR-LJQANCHMSA-N 0 0 430.486 2.665 50 5 IFBARN Cn1c(SCCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])nnc1-c1cccnc1 ZINC000008843945 569478571 /nfs/dbraw/zinc/47/85/71/569478571.db2.gz JMMRVGLLYLDWOD-UHFFFAOYSA-N 0 0 448.530 2.783 50 5 IFBARN 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CCc1cccc2c(C(=O)COC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c[nH]c21 ZINC000009390278 569528672 /nfs/dbraw/zinc/52/86/72/569528672.db2.gz GZTPSVZIPFJTPS-UHFFFAOYSA-N 0 0 435.392 2.661 50 5 IFBARN COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 ZINC000009441704 569535423 /nfs/dbraw/zinc/53/54/23/569535423.db2.gz FTRWMFVPAUBTLX-UHFFFAOYSA-N 0 0 427.413 2.777 50 5 IFBARN COc1ccc(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)c([N+](=O)[O-])c1 ZINC000009511214 569542854 /nfs/dbraw/zinc/54/28/54/569542854.db2.gz BRURZYXDZWUZAN-MRXNPFEDSA-N 0 0 431.426 2.588 50 5 IFBARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000009613097 569552964 /nfs/dbraw/zinc/55/29/64/569552964.db2.gz LREPJRQSMYPFJZ-UHFFFAOYSA-N 0 0 448.863 2.919 50 5 IFBARN CCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000009631174 569553688 /nfs/dbraw/zinc/55/36/88/569553688.db2.gz LOZCYQFASURSGO-AWEZNQCLSA-N 0 0 449.485 2.809 50 5 IFBARN CCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000009631175 569553722 /nfs/dbraw/zinc/55/37/22/569553722.db2.gz LOZCYQFASURSGO-CQSZACIVSA-N 0 0 449.485 2.809 50 5 IFBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000009631637 569553821 /nfs/dbraw/zinc/55/38/21/569553821.db2.gz NXVSQONMXNHOTG-SRVKXCTJSA-N 0 0 433.383 2.593 50 5 IFBARN COc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 ZINC000009662791 569557178 /nfs/dbraw/zinc/55/71/78/569557178.db2.gz FNERROCWGRYGHZ-UHFFFAOYSA-N 0 0 437.408 2.668 50 5 IFBARN O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000009672012 569558694 /nfs/dbraw/zinc/55/86/94/569558694.db2.gz YGRBGPPINQDJDY-UHFFFAOYSA-N 0 0 439.352 2.998 50 5 IFBARN O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009708096 569561862 /nfs/dbraw/zinc/56/18/62/569561862.db2.gz WRZVNAPJMGOSCV-NRFANRHFSA-N 0 0 431.452 2.849 50 5 IFBARN Cc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)cn(C)c3c2=O)cc1 ZINC000009820953 569569426 /nfs/dbraw/zinc/56/94/26/569569426.db2.gz PAMRMKLOPVCQOX-UHFFFAOYSA-N 0 0 437.387 2.626 50 5 IFBARN CCN(CC(=O)NC(C)(C)C)C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009878267 569572741 /nfs/dbraw/zinc/57/27/41/569572741.db2.gz ZNYUDFNPBIRXPF-UHFFFAOYSA-N 0 0 433.431 2.972 50 5 IFBARN Cc1c(NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)c(=O)n(-c2ccccc2)n1C ZINC000009908256 569573237 /nfs/dbraw/zinc/57/32/37/569573237.db2.gz GZGHNSHSXYROIF-UHFFFAOYSA-N 0 0 438.469 3.000 50 5 IFBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)NCc1ccc(Cl)cc1Cl ZINC000009963794 569575843 /nfs/dbraw/zinc/57/58/43/569575843.db2.gz GSEIOOHCFRNBFY-UHFFFAOYSA-N 0 0 442.255 2.779 50 5 IFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000010186844 569578488 /nfs/dbraw/zinc/57/84/88/569578488.db2.gz FFXFOYIKTFFKHT-UHFFFAOYSA-N 0 0 425.488 2.704 50 5 IFBARN CCOC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c2cc(Cl)ccc2O1 ZINC000001399677 132244864 /nfs/dbraw/zinc/24/48/64/132244864.db2.gz JKBMUUVWDHDNNA-QGZVFWFLSA-N 0 0 440.861 2.909 50 5 IFBARN O=C(c1ccc(F)cc1)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000008425778 132281708 /nfs/dbraw/zinc/28/17/08/132281708.db2.gz QSVQLCDERLBMTM-UHFFFAOYSA-N 0 0 432.427 2.672 50 5 IFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(c2ccc(O)cc2)CC1 ZINC000009562959 132321713 /nfs/dbraw/zinc/32/17/13/132321713.db2.gz RUBPJLZTBYTFSF-UHFFFAOYSA-N 0 0 446.529 2.802 50 5 IFBARN O=C(COc1cccnc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000009589131 132322538 /nfs/dbraw/zinc/32/25/38/132322538.db2.gz RUUATMFKDIKOST-UHFFFAOYSA-N 0 0 426.351 2.863 50 5 IFBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H](C(=O)N1CCN(c2ccccc2)CC1)n1ccccc1=O ZINC000009762490 132328401 /nfs/dbraw/zinc/32/84/01/132328401.db2.gz FMXVFYRKOHCZLQ-JOCHJYFZSA-N 0 0 446.463 2.529 50 5 IFBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H](C(=O)N1CCN(c2ccccc2)CC1)n1ccccc1=O ZINC000009762492 132328484 /nfs/dbraw/zinc/32/84/84/132328484.db2.gz FMXVFYRKOHCZLQ-QFIPXVFZSA-N 0 0 446.463 2.529 50 5 IFBARN Cn1cnnc1Sc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-] ZINC000013149786 132345967 /nfs/dbraw/zinc/34/59/67/132345967.db2.gz AKVANRYBAUSIQI-UHFFFAOYSA-N 0 0 440.485 2.963 50 5 IFBARN CCOC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000012554161 520585773 /nfs/dbraw/zinc/58/57/73/520585773.db2.gz JNNUTQNSEBIGGJ-UHFFFAOYSA-N 0 0 439.534 2.795 50 5 IFBARN CCC(=O)NCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035947377 521170747 /nfs/dbraw/zinc/17/07/47/521170747.db2.gz RHQPFWHTKZBXGX-GOSISDBHSA-N 0 0 425.401 2.707 50 5 IFBARN CCC(=O)NCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035947376 521171043 /nfs/dbraw/zinc/17/10/43/521171043.db2.gz RHQPFWHTKZBXGX-SFHVURJKSA-N 0 0 425.401 2.707 50 5 IFBARN CCCCc1ccc(-n2nnnc2Sc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1 ZINC000012581919 521266804 /nfs/dbraw/zinc/26/68/04/521266804.db2.gz GWWXPCRZGNULSQ-UHFFFAOYSA-N 0 0 434.503 2.712 50 5 IFBARN CN(Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000012522348 523227473 /nfs/dbraw/zinc/22/74/73/523227473.db2.gz IDIJKMFKPGPWHT-UHFFFAOYSA-N 0 0 425.894 2.906 50 5 IFBARN COCCCn1c(C)cc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1C ZINC000021420881 523498242 /nfs/dbraw/zinc/49/82/42/523498242.db2.gz YPLXNKPLWDGXNH-UHFFFAOYSA-N 0 0 432.429 2.861 50 5 IFBARN COc1ccc(C(=O)C2CCN(C(=O)[C@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000012739608 523575584 /nfs/dbraw/zinc/57/55/84/523575584.db2.gz VGNVGUVDEFVFRP-HNNXBMFYSA-N 0 0 439.468 2.843 50 5 IFBARN CN(c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])[C@@H]1CCc2ccccc21 ZINC000012527332 523640923 /nfs/dbraw/zinc/64/09/23/523640923.db2.gz LSOSDZQHLDUQNO-LJQANCHMSA-N 0 0 430.530 2.655 50 5 IFBARN COCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(C)=O ZINC000035946559 523651461 /nfs/dbraw/zinc/65/14/61/523651461.db2.gz FGDMKBWYOUCCSS-NRFANRHFSA-N 0 0 442.447 2.907 50 5 IFBARN COc1ccc(C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000012780810 523714500 /nfs/dbraw/zinc/71/45/00/523714500.db2.gz ARYZVMVILAQBTJ-UHFFFAOYSA-N 0 0 433.486 2.708 50 5 IFBARN COc1ccccc1[C@H](C)NC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1 ZINC000012563252 524777606 /nfs/dbraw/zinc/77/76/06/524777606.db2.gz JHZXCCMAFNGLPK-HNNXBMFYSA-N 0 0 426.473 2.763 50 5 IFBARN C[C@@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])C[C@@H](C)O1 ZINC000022357667 524892106 /nfs/dbraw/zinc/89/21/06/524892106.db2.gz XPOBYISAESMNLF-HUUCEWRRSA-N 0 0 442.582 2.971 50 5 IFBARN Cc1ccc(N2C[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)cc1F ZINC000012527913 524983257 /nfs/dbraw/zinc/98/32/57/524983257.db2.gz VBSFLGTUASMKHG-MRXNPFEDSA-N 0 0 426.448 2.744 50 5 IFBARN C[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000014252895 525889684 /nfs/dbraw/zinc/88/96/84/525889684.db2.gz YUIDUEGVRZSRQA-QLJPJBMISA-N 0 0 433.804 2.908 50 5 IFBARN C[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012815406 525898807 /nfs/dbraw/zinc/89/88/07/525898807.db2.gz OLLPIGWORSPWHC-SNVBAGLBSA-N 0 0 430.804 2.679 50 5 IFBARN CSc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1[N+](=O)[O-] ZINC000012802065 525955185 /nfs/dbraw/zinc/95/51/85/525955185.db2.gz HAVQKFIEHDTCPP-UHFFFAOYSA-N 0 0 441.556 2.961 50 5 IFBARN Cc1cc(-c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)s2)n[nH]1 ZINC000020991916 526041578 /nfs/dbraw/zinc/04/15/78/526041578.db2.gz UEBRXPQFNDFHJN-UHFFFAOYSA-N 0 0 433.515 2.866 50 5 IFBARN Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3C[C@@H]3CCCO3)c(=O)n2c1 ZINC000015952818 526256067 /nfs/dbraw/zinc/25/60/67/526256067.db2.gz LOEUXBUATRGTDE-SFHVURJKSA-N 0 0 443.507 2.546 50 5 IFBARN O=C(O[C@H](C(=O)N1CCCCC1)c1ccccc1)c1cc([N+](=O)[O-])ccc1NCCO ZINC000012557352 526436083 /nfs/dbraw/zinc/43/60/83/526436083.db2.gz NBSWOZVHNLCPRX-FQEVSTJZSA-N 0 0 427.457 2.910 50 5 IFBARN O=C(c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012784672 526812214 /nfs/dbraw/zinc/81/22/14/526812214.db2.gz FNLWNFFSOKQYGT-UHFFFAOYSA-N 0 0 429.498 2.620 50 5 IFBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC[C@H]1CCCO1 ZINC000012529802 526916233 /nfs/dbraw/zinc/91/62/33/526916233.db2.gz WMOQNRWGQKLPIH-CQSZACIVSA-N 0 0 446.843 2.931 50 5 IFBARN O=C(c1sccc1-n1cccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012933435 526934219 /nfs/dbraw/zinc/93/42/19/526934219.db2.gz NUXJIYWTHCGNON-UHFFFAOYSA-N 0 0 446.510 2.594 50 5 IFBARN O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000012377104 527083331 /nfs/dbraw/zinc/08/33/31/527083331.db2.gz YNNQGYMLIHAFDS-UHFFFAOYSA-N 0 0 439.497 2.983 50 5 IFBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000020738933 527117739 /nfs/dbraw/zinc/11/77/39/527117739.db2.gz VAGRTIDYOGVEGC-ROUUACIJSA-N 0 0 435.484 2.996 50 5 IFBARN O=C(NC1CCCCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12 ZINC000035894910 527514942 /nfs/dbraw/zinc/51/49/42/527514942.db2.gz HDBLGDRJEJYRJU-TZIWHRDSSA-N 0 0 436.516 2.701 50 5 IFBARN CCc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1S(=O)(=O)N1CCOCC1 ZINC000059741987 556413966 /nfs/dbraw/zinc/41/39/66/556413966.db2.gz GKZSTTIOWITPDH-UHFFFAOYSA-N 0 0 437.449 2.570 50 5 IFBARN Cc1ccc(C(=O)NCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1[N+](=O)[O-] ZINC000032843409 556428398 /nfs/dbraw/zinc/42/83/98/556428398.db2.gz PAGSCXCLZQHEST-NRFANRHFSA-N 0 0 427.457 2.918 50 5 IFBARN CN(C(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000032858009 556434258 /nfs/dbraw/zinc/43/42/58/556434258.db2.gz HIEVFYQNGDXOFO-OAQYLSRUSA-N 0 0 438.484 2.838 50 5 IFBARN CC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)NCc1ccc(-n2ccnc2C)c(F)c1 ZINC000072289319 556484558 /nfs/dbraw/zinc/48/45/58/556484558.db2.gz VQDYAAZMVMGBLN-MRXNPFEDSA-N 0 0 429.456 2.777 50 5 IFBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000011097463 556559384 /nfs/dbraw/zinc/55/93/84/556559384.db2.gz BKWKVXNLTKKYOV-UHFFFAOYSA-N 0 0 425.850 2.521 50 5 IFBARN Cc1ccc2nc3c(cc(C(=O)NC4CCCCC4)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1 ZINC000015952823 556569123 /nfs/dbraw/zinc/56/91/23/556569123.db2.gz FMPSNIMYLNQIRZ-QGZVFWFLSA-N 0 0 435.528 2.679 50 5 IFBARN O=c1c2cc3c(ccn(-c4ccccc4Cl)c3=O)nc2ccn1CCN1CCOCC1 ZINC000038829003 556620756 /nfs/dbraw/zinc/62/07/56/556620756.db2.gz FJRABUIDCLKLBI-UHFFFAOYSA-N 0 0 436.899 2.686 50 5 IFBARN CCSc1n[nH]c(-n2ccc3nc4ccn(Cc5ccccc5)c(=O)c4cc3c2=O)n1 ZINC000040398925 556640884 /nfs/dbraw/zinc/64/08/84/556640884.db2.gz ZOKYHBAGCPBWDW-UHFFFAOYSA-N 0 0 430.493 2.979 50 5 IFBARN COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c([N+](=O)[O-])cc1OC ZINC000024135121 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COc1cc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c(C)cc1[N+](=O)[O-] ZINC000012539719 522663649 /nfs/dbraw/zinc/66/36/49/522663649.db2.gz HVMHTLXAHAGMAT-FQEVSTJZSA-N 0 0 443.456 2.848 50 5 IFBARN COCC(=O)N(C)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035946596 522720491 /nfs/dbraw/zinc/72/04/91/522720491.db2.gz FHEDTTVZKDDISN-IBGZPJMESA-N 0 0 428.420 2.516 50 5 IFBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)nc21 ZINC000015391525 522973856 /nfs/dbraw/zinc/97/38/56/522973856.db2.gz QULDHHLDFUYEJH-UHFFFAOYSA-N 0 0 425.419 2.765 50 5 IFBARN CCn1cc(/C=C2/N=C(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)N(CC)C2=O)cn1 ZINC000017095806 523304607 /nfs/dbraw/zinc/30/46/07/523304607.db2.gz HZOTYHBRFKBJOK-CXUHLZMHSA-N 0 0 428.474 2.742 50 5 IFBARN CN(Cc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000012556445 523365596 /nfs/dbraw/zinc/36/55/96/523365596.db2.gz JYEWNATYVWYTEH-UHFFFAOYSA-N 0 0 438.937 2.821 50 5 IFBARN Cc1cc(C)c(NC(=O)CNC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)c(C)c1 ZINC000012764647 524287938 /nfs/dbraw/zinc/28/79/38/524287938.db2.gz BMUAYBSHKGSWQE-UHFFFAOYSA-N 0 0 449.467 2.743 50 5 IFBARN COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(c3ccc([N+](=O)[O-])cn3)C2)CC1 ZINC000020647434 524549731 /nfs/dbraw/zinc/54/97/31/524549731.db2.gz UKGGZQDQKVMGSR-KRWDZBQOSA-N 0 0 425.489 2.564 50 5 IFBARN CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1 ZINC000001110238 525177433 /nfs/dbraw/zinc/17/74/33/525177433.db2.gz GCNOOCRSXDHCQU-UHFFFAOYSA-N 0 0 438.893 2.582 50 5 IFBARN Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1[N+](=O)[O-] ZINC000015410031 525245311 /nfs/dbraw/zinc/24/53/11/525245311.db2.gz HDIBXTBLPBWZPF-GJZGRUSLSA-N 0 0 433.486 2.953 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000021129523 525471007 /nfs/dbraw/zinc/47/10/07/525471007.db2.gz XGKQVCHAFLAJHW-QWHCGFSZSA-N 0 0 445.403 2.666 50 5 IFBARN 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O=[N+]([O-])c1cc(F)c(N2CCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000015746091 527335795 /nfs/dbraw/zinc/33/57/95/527335795.db2.gz QRDWOSBAQOHCRF-UHFFFAOYSA-N 0 0 434.493 2.845 50 5 IFBARN O=[N+]([O-])c1ccc(-n2cnc(-c3ccc(F)cc3)c2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000012601779 527344513 /nfs/dbraw/zinc/34/45/13/527344513.db2.gz XVDJKWKNGOOZQZ-UHFFFAOYSA-N 0 0 432.433 2.608 50 5 IFBARN O=C(CCC1CCCC1)N1CCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000032829711 556416438 /nfs/dbraw/zinc/41/64/38/556416438.db2.gz YWSVROJEARTEPW-UHFFFAOYSA-N 0 0 444.532 2.686 50 5 IFBARN CC1CCC(NS(=O)(=O)c2ccc(N3CCC[C@@H]3C(=O)N(C)C)c([N+](=O)[O-])c2)CC1 ZINC000032853542 556431915 /nfs/dbraw/zinc/43/19/15/556431915.db2.gz LIOLBPXQESBMRC-JTTJXQCZSA-N 0 0 438.550 2.509 50 5 IFBARN COCCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000013464949 556506757 /nfs/dbraw/zinc/50/67/57/556506757.db2.gz CYSBJHDLHGYAGH-KRWDZBQOSA-N 0 0 445.523 2.965 50 5 IFBARN COCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000013464951 556506780 /nfs/dbraw/zinc/50/67/80/556506780.db2.gz CYSBJHDLHGYAGH-QGZVFWFLSA-N 0 0 445.523 2.965 50 5 IFBARN COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(c2nc3ccccn3c2[N+](=O)[O-])CC1 ZINC000032916266 556615020 /nfs/dbraw/zinc/61/50/20/556615020.db2.gz IUXQZQXJEMYDGA-KRWDZBQOSA-N 0 0 429.864 2.932 50 5 IFBARN CCOCCCn1c(=N)c(C(=O)NCc2ccccc2)cc2c1nc1c(C)cccn1c2=O ZINC000100628068 556635061 /nfs/dbraw/zinc/63/50/61/556635061.db2.gz BLLXHEQQTJTQJT-UHFFFAOYSA-N 0 0 445.523 2.794 50 5 IFBARN CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@@H]2C1 ZINC000033821819 556637911 /nfs/dbraw/zinc/63/79/11/556637911.db2.gz DYCVVCHUXHNSEM-WMZHIEFXSA-N 0 0 449.467 2.771 50 5 IFBARN Cc1ccc([C@@H](CN2CCOCC2)NC(=O)CCn2ncc3ccc([N+](=O)[O-])cc32)cc1 ZINC000032932543 556675694 /nfs/dbraw/zinc/67/56/94/556675694.db2.gz UGAGLAKWEYVSNI-OAQYLSRUSA-N 0 0 437.500 2.833 50 5 IFBARN COCCOC(=O)C1=C(C)N[C@@H](c2cccc([N+](=O)[O-])c2)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000227144250 556685653 /nfs/dbraw/zinc/68/56/53/556685653.db2.gz ROLXUZFITOUKGM-WOJBJXKFSA-N 0 0 442.428 2.899 50 5 IFBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000024257903 556696535 /nfs/dbraw/zinc/69/65/35/556696535.db2.gz LLQAMIRCZFBMBY-UHFFFAOYSA-N 0 0 432.429 2.532 50 5 IFBARN COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000013576307 556697892 /nfs/dbraw/zinc/69/78/92/556697892.db2.gz ACAMOXOLVGNROB-INIZCTEOSA-N 0 0 425.444 2.948 50 5 IFBARN COc1cc([C@H]2N[C@@H](c3ccc(O)c(OC)c3)[C@H]([N+](=O)[O-])C(C)(C)[C@H]2[N+](=O)[O-])ccc1O ZINC000033929648 556742377 /nfs/dbraw/zinc/74/23/77/556742377.db2.gz LWFVMHYOVYRDHE-YRPNKDGESA-N 0 0 447.444 2.817 50 5 IFBARN O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)CC1 ZINC000033046480 556742721 /nfs/dbraw/zinc/74/27/21/556742721.db2.gz QOUIQEPIZXUAMW-UHFFFAOYSA-N 0 0 426.448 2.932 50 5 IFBARN O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000096602373 556838085 /nfs/dbraw/zinc/83/80/85/556838085.db2.gz FENDREVIWMZBJC-QGZVFWFLSA-N 0 0 447.469 2.548 50 5 IFBARN O=C(Oc1cc([N+](=O)[O-])ccc1I)c1ccc2c(c1)OCC(=O)N2 ZINC000097166027 556994728 /nfs/dbraw/zinc/99/47/28/556994728.db2.gz LDCAONLENUUHBV-UHFFFAOYSA-N 0 0 440.149 2.750 50 5 IFBARN CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1 ZINC000023078252 556995937 /nfs/dbraw/zinc/99/59/37/556995937.db2.gz OMOYMCCFSVHTHJ-UHFFFAOYSA-N 0 0 436.472 2.953 50 5 IFBARN O=C(Cn1nc2c(c1NC(=O)c1ccc([N+](=O)[O-])o1)CSC2)NCc1ccccc1 ZINC000023139464 557024387 /nfs/dbraw/zinc/02/43/87/557024387.db2.gz UKNCHSIGTMVQRO-UHFFFAOYSA-N 0 0 427.442 2.700 50 5 IFBARN CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(C)c1[N+](=O)[O-] ZINC000048286798 557052790 /nfs/dbraw/zinc/05/27/90/557052790.db2.gz LLLMOQUUBNSTPQ-UHFFFAOYSA-N 0 0 448.501 2.608 50 5 IFBARN COC(=O)c1cc(Cl)c(NC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1OC 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O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc(Br)c3)CC2)cc1 ZINC000019853280 569330357 /nfs/dbraw/zinc/33/03/57/569330357.db2.gz UVTUVRHWYUWOSY-UHFFFAOYSA-N 0 0 440.319 2.864 50 5 IFBARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1CCN1CCOCC1 ZINC000019861575 569330647 /nfs/dbraw/zinc/33/06/47/569330647.db2.gz XJNVWLGXGQZBHH-FQEVSTJZSA-N 0 0 435.436 2.579 50 5 IFBARN CN1CCN(c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000020220187 569356658 /nfs/dbraw/zinc/35/66/58/569356658.db2.gz YIGFMMZDQXLQKC-UHFFFAOYSA-N 0 0 445.470 2.587 50 5 IFBARN COc1cc(C(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)c([N+](=O)[O-])c(OC)c1OC ZINC000095448130 569367531 /nfs/dbraw/zinc/36/75/31/569367531.db2.gz VTXLHNQGFLTVGN-ZDUSSCGKSA-N 0 0 428.800 2.877 50 5 IFBARN C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CCN2C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000095963937 569377246 /nfs/dbraw/zinc/37/72/46/569377246.db2.gz ZUOYEHBOVPYQGJ-LLVKDONJSA-N 0 0 430.392 2.696 50 5 IFBARN 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CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1ccncc1 ZINC000018323309 521450072 /nfs/dbraw/zinc/45/00/72/521450072.db2.gz YLSZPMKQUAIYKM-LHLOQNFPSA-N 0 0 431.452 2.543 50 5 IFBARN COc1cc(C2=NN(C(C)=O)[C@H](COc3ccc(C)cc3[N+](=O)[O-])O2)ccc1OC(C)=O ZINC000021092495 522309368 /nfs/dbraw/zinc/30/93/68/522309368.db2.gz SLCZVDAPPLIXLB-FQEVSTJZSA-N 0 0 443.412 2.783 50 5 IFBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1)C(=O)C(C)C ZINC000035945904 523651110 /nfs/dbraw/zinc/65/11/10/523651110.db2.gz BEJBYVFXDLAQEM-IBGZPJMESA-N 0 0 442.472 2.997 50 5 IFBARN CNC(=O)C1CCN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012100743 524048518 /nfs/dbraw/zinc/04/85/18/524048518.db2.gz GWSWQGBHBQCRFZ-UHFFFAOYSA-N 0 0 447.495 2.975 50 5 IFBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCN1CCOCC1)C3=O ZINC000020308567 524098157 /nfs/dbraw/zinc/09/81/57/524098157.db2.gz CZLPIDAOBKIFAK-OAQYLSRUSA-N 0 0 449.463 2.887 50 5 IFBARN COc1ccc(NC(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)c([N+](=O)[O-])c1 ZINC000012541209 524500327 /nfs/dbraw/zinc/50/03/27/524500327.db2.gz JAKZTYCFWFABBX-QGZVFWFLSA-N 0 0 430.413 2.957 50 5 IFBARN COc1ccc(NC(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)c([N+](=O)[O-])c1 ZINC000023392510 524547223 /nfs/dbraw/zinc/54/72/23/524547223.db2.gz RYYGYIXEEBXIAR-UHFFFAOYSA-N 0 0 430.461 2.970 50 5 IFBARN COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(c3ccc([N+](=O)[O-])cn3)C2)CC1 ZINC000020647431 524549376 /nfs/dbraw/zinc/54/93/76/524549376.db2.gz UKGGZQDQKVMGSR-QGZVFWFLSA-N 0 0 425.489 2.564 50 5 IFBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1OC ZINC000009891905 525038857 /nfs/dbraw/zinc/03/88/57/525038857.db2.gz RTICUKGUBFUSGT-UHFFFAOYSA-N 0 0 441.893 2.776 50 5 IFBARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)C[C@H](C)O1 ZINC000012874147 525049262 /nfs/dbraw/zinc/04/92/62/525049262.db2.gz HERATOWANHIDLA-GASCZTMLSA-N 0 0 434.470 2.750 50 5 IFBARN CS(=O)(=O)Oc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035776761 525231410 /nfs/dbraw/zinc/23/14/10/525231410.db2.gz NFJGAAHWTWFFLB-IBGZPJMESA-N 0 0 434.470 2.755 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 ZINC000021129514 525468363 /nfs/dbraw/zinc/46/83/63/525468363.db2.gz XGKQVCHAFLAJHW-OLZOCXBDSA-N 0 0 445.403 2.666 50 5 IFBARN Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000012847888 525529164 /nfs/dbraw/zinc/52/91/64/525529164.db2.gz IDNRMIREQZSZMA-KRWDZBQOSA-N 0 0 446.529 2.627 50 5 IFBARN Cc1cc2nc3c(nc2cc1NC(=O)C(F)(F)F)[nH]c(=O)n(Cc1ccccc1)c3=O ZINC000017247887 525679549 /nfs/dbraw/zinc/67/95/49/525679549.db2.gz QJJKBIHZKXYEMQ-UHFFFAOYSA-N 0 0 429.358 2.903 50 5 IFBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(F)cc3)N3N=CC=C[C@H]23)C1O ZINC000253487406 526077127 /nfs/dbraw/zinc/07/71/27/526077127.db2.gz JYQKECMMEZRDPQ-BTHPGYMESA-N 0 0 448.410 2.639 50 5 IFBARN Cc1cc(=O)c(C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1Cl ZINC000012999753 526127895 /nfs/dbraw/zinc/12/78/95/526127895.db2.gz GIOCJYCICAGEDJ-GOSISDBHSA-N 0 0 428.832 2.566 50 5 IFBARN Cc1cc(=O)c(C(=O)Nc2ccccc2N2CCOCC2)nn1-c1ccccc1[N+](=O)[O-] ZINC000021888313 526131983 /nfs/dbraw/zinc/13/19/83/526131983.db2.gz OFBWVQHQTRMDCX-UHFFFAOYSA-N 0 0 435.440 2.538 50 5 IFBARN COc1cccc(NC(=O)CN(C)C(=O)CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000012825177 526171702 /nfs/dbraw/zinc/17/17/02/526171702.db2.gz CBBPBEWEAYWQBH-UHFFFAOYSA-N 0 0 434.880 2.786 50 5 IFBARN O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022527976 526684964 /nfs/dbraw/zinc/68/49/64/526684964.db2.gz CHNPWWWAVCFIRG-UHFFFAOYSA-N 0 0 449.467 2.526 50 5 IFBARN O=C(NCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12 ZINC000035870445 526737600 /nfs/dbraw/zinc/73/76/00/526737600.db2.gz HEVLFXXDBRZFNZ-RBBKRZOGSA-N 0 0 444.495 2.569 50 5 IFBARN O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])NCCC1=CCCCC1 ZINC000012644775 526965634 /nfs/dbraw/zinc/96/56/34/526965634.db2.gz SREWSSIVXDVLSF-UHFFFAOYSA-N 0 0 437.518 2.765 50 5 IFBARN Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S ZINC000012427797 527071046 /nfs/dbraw/zinc/07/10/46/527071046.db2.gz JSQHDPQAJLFPSS-LZNRXBQRSA-N 0 0 448.504 2.723 50 5 IFBARN O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1CCCN1CCOCC1 ZINC000020219659 527138631 /nfs/dbraw/zinc/13/86/31/527138631.db2.gz HFYVNBPLSQNGPN-OAQYLSRUSA-N 0 0 449.463 2.969 50 5 IFBARN O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccncc3)n2)c(S(=O)(=O)N2CCCC2)c1 ZINC000012785962 527377026 /nfs/dbraw/zinc/37/70/26/527377026.db2.gz AJOFXWTVJSSFSY-UHFFFAOYSA-N 0 0 432.487 2.711 50 5 IFBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccc2c(c1)OCO2 ZINC000012858901 527458203 /nfs/dbraw/zinc/45/82/03/527458203.db2.gz DHDDHLKRILVASO-UHFFFAOYSA-N 0 0 448.888 2.814 50 5 IFBARN O=C([C@@H]1CCCc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000032758982 556324979 /nfs/dbraw/zinc/32/49/79/556324979.db2.gz JTONBHUOCXWYRK-GOSISDBHSA-N 0 0 429.498 2.548 50 5 IFBARN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1CCc1ccccc1 ZINC000229902930 556407007 /nfs/dbraw/zinc/40/70/07/556407007.db2.gz PPESFDLYJBTIRA-RDPSFJRHSA-N 0 0 448.479 2.817 50 5 IFBARN Cc1ccc(C(=O)NCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1[N+](=O)[O-] ZINC000032843408 556428332 /nfs/dbraw/zinc/42/83/32/556428332.db2.gz PAGSCXCLZQHEST-OAQYLSRUSA-N 0 0 427.457 2.918 50 5 IFBARN CN1CCN([C@H](CNc2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])c2cccs2)CC1 ZINC000032869520 556457550 /nfs/dbraw/zinc/45/75/50/556457550.db2.gz PAWVASQCJQWCRT-LJQANCHMSA-N 0 0 429.546 2.949 50 5 IFBARN C[C@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(C[C@@H]2CCCO2)c1=N)c1ccccc1 ZINC000013464909 556506833 /nfs/dbraw/zinc/50/68/33/556506833.db2.gz WRJGCYQNNYXOIS-WMZOPIPTSA-N 0 0 443.507 2.799 50 5 IFBARN CCN(CC)C(=O)CN(C)C(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000032719165 556523440 /nfs/dbraw/zinc/52/34/40/556523440.db2.gz LKTJCDILYAXJFC-UHFFFAOYSA-N 0 0 440.500 2.832 50 5 IFBARN CCc1c(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cnn1-c1ccc([N+](=O)[O-])cc1 ZINC000032721061 556528694 /nfs/dbraw/zinc/52/86/94/556528694.db2.gz SHYLTVNNECRLPA-UHFFFAOYSA-N 0 0 432.440 2.852 50 5 IFBARN O=c1/c(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(=O)c(-c3ccccc3)nn12 ZINC000016730624 556631367 /nfs/dbraw/zinc/63/13/67/556631367.db2.gz YBOUPPSQCZCALH-LDADJPATSA-N 0 0 444.428 2.894 50 5 IFBARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OCC)cc2[N+](=O)[O-])n1 ZINC000016753755 556638419 /nfs/dbraw/zinc/63/84/19/556638419.db2.gz JYSHIVGZTVJDDR-UHFFFAOYSA-N 0 0 428.854 2.873 50 5 IFBARN COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c([N+](=O)[O-])cc1OC ZINC000032999400 556652984 /nfs/dbraw/zinc/65/29/84/556652984.db2.gz DWFSSHBKVJIACE-UHFFFAOYSA-N 0 0 435.458 2.649 50 5 IFBARN COc1ccc(-n2nnc3c2ncnc3SCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000011758677 556653446 /nfs/dbraw/zinc/65/34/46/556653446.db2.gz DJXMTQHUDVPEMO-UHFFFAOYSA-N 0 0 437.441 2.858 50 5 IFBARN O=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000032999811 556653495 /nfs/dbraw/zinc/65/34/95/556653495.db2.gz ZFUXSLFQDMRLJT-OAQYLSRUSA-N 0 0 444.447 2.816 50 5 IFBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(C(C)C)c2=N)cc1 ZINC000100758160 556665189 /nfs/dbraw/zinc/66/51/89/556665189.db2.gz PTPVLWNGOFRZNC-UHFFFAOYSA-N 0 0 431.496 2.691 50 5 IFBARN Cc1ccc([C@H](CN2CCOCC2)NC(=O)CCn2ncc3ccc([N+](=O)[O-])cc32)cc1 ZINC000032932544 556675722 /nfs/dbraw/zinc/67/57/22/556675722.db2.gz UGAGLAKWEYVSNI-NRFANRHFSA-N 0 0 437.500 2.833 50 5 IFBARN CCOCCCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c1nc1ccccn1c2=O ZINC000100811389 556676191 /nfs/dbraw/zinc/67/61/91/556676191.db2.gz JZXUSNWXYSUZQC-UHFFFAOYSA-N 0 0 445.523 2.528 50 5 IFBARN COc1ccc(C(O)=C2[C@@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013563159 556697439 /nfs/dbraw/zinc/69/74/39/556697439.db2.gz KBQZNKGWZLRXRM-DAYGRLMNSA-N 0 0 439.346 2.707 50 5 IFBARN COc1cc([C@H]2N[C@@H](c3ccc(O)c(OC)c3)[C@@H]([N+](=O)[O-])C(C)(C)[C@H]2[N+](=O)[O-])ccc1O ZINC000033929646 556742311 /nfs/dbraw/zinc/74/23/11/556742311.db2.gz LWFVMHYOVYRDHE-JVSBHGNQSA-N 0 0 447.444 2.817 50 5 IFBARN Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000013856342 556746332 /nfs/dbraw/zinc/74/63/32/556746332.db2.gz FTWILSCPDAHUFY-UHFFFAOYSA-N 0 0 427.442 2.674 50 5 IFBARN C[C@H]1C[C@H](C)CN(c2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)C1 ZINC000061931408 556762409 /nfs/dbraw/zinc/76/24/09/556762409.db2.gz MXNYDHJPNGKCAU-IRXDYDNUSA-N 0 0 425.537 2.772 50 5 IFBARN O=[N+]([O-])c1cccc([C@H](c2nnnn2-c2ccc(Br)cc2)N2CCOCC2)c1 ZINC000013898524 556802941 /nfs/dbraw/zinc/80/29/41/556802941.db2.gz GTXPCKNUOKZYON-QGZVFWFLSA-N 0 0 445.277 2.755 50 5 IFBARN C[C@@H]1CCc2c(sc3nc4c5ccccc5c(N5CCN(CCO)CC5)nn4c(=O)c23)C1 ZINC000019910709 556943086 /nfs/dbraw/zinc/94/30/86/556943086.db2.gz NNAFXWMZSRTNKQ-OAHLLOKOSA-N 0 0 449.580 2.697 50 5 IFBARN Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c3nc(-c4ccc([N+](=O)[O-])cc4)nn3cnc1O2 ZINC000013961109 557004649 /nfs/dbraw/zinc/00/46/49/557004649.db2.gz SGKNWFDDPARLJC-OAHLLOKOSA-N 0 0 429.400 2.750 50 5 IFBARN CCN1CCN([C@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000023181901 557045797 /nfs/dbraw/zinc/04/57/97/557045797.db2.gz DUKABAPPUREZJZ-KXBFYZLASA-N 0 0 438.575 2.702 50 5 IFBARN COc1ccc(OCCN2CCN(Cc3nc(-c4ccc([N+](=O)[O-])cc4)no3)CC2)cc1 ZINC000048310318 557060607 /nfs/dbraw/zinc/06/06/07/557060607.db2.gz XDMAWPGGLIAYJS-UHFFFAOYSA-N 0 0 439.472 2.850 50 5 IFBARN O=C(NCc1ccccc1)[C@@H]1CSCN1C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1 ZINC000024668442 557123138 /nfs/dbraw/zinc/12/31/38/557123138.db2.gz DJYRIGOPJVBHKI-IBGZPJMESA-N 0 0 437.481 2.612 50 5 IFBARN Cc1nn(Cc2cccc(C(=O)N3NC(C(F)F)=C[C@@]3(O)C(F)F)c2)c(C)c1[N+](=O)[O-] ZINC000000655785 557125081 /nfs/dbraw/zinc/12/50/81/557125081.db2.gz WOFLWSBQSUTCHE-GOSISDBHSA-N 0 0 443.357 2.877 50 5 IFBARN CCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1ccc(C)cn1c2=O ZINC000100846637 557191735 /nfs/dbraw/zinc/19/17/35/557191735.db2.gz XJGKWBIHEITKLE-UHFFFAOYSA-N 0 0 428.901 2.943 50 5 IFBARN O=C(Nc1nc(CN2CCOCC2)cs1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000023312380 557208057 /nfs/dbraw/zinc/20/80/57/557208057.db2.gz QMWNHSBQQHWHAF-UHFFFAOYSA-N 0 0 431.518 2.739 50 5 IFBARN CCOC(=O)C1=C(COC(=O)c2cccc([N+](=O)[O-])c2C)NC(=O)N[C@H]1c1ccccc1 ZINC000011004085 557238429 /nfs/dbraw/zinc/23/84/29/557238429.db2.gz FYLKKWGOMRRHNC-IBGZPJMESA-N 0 0 439.424 2.931 50 5 IFBARN Cc1cc(S(N)(=O)=O)cc(NC(=O)CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)c1C ZINC000011012642 557256114 /nfs/dbraw/zinc/25/61/14/557256114.db2.gz POPATVVABAIHDT-UHFFFAOYSA-N 0 0 440.909 2.583 50 5 IFBARN COc1ccc(CCn2c(=N)c(C(=O)NCC(C)C)cc3c2nc2ccccn2c3=O)cc1 ZINC000101145908 557262142 /nfs/dbraw/zinc/26/21/42/557262142.db2.gz YITNONNEBUJSRJ-UHFFFAOYSA-N 0 0 445.523 2.766 50 5 IFBARN COCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1c(C)cccn1c2=O ZINC000100628022 557266651 /nfs/dbraw/zinc/26/66/51/557266651.db2.gz WBBLIBOFWCCUAI-QGZVFWFLSA-N 0 0 445.523 2.965 50 5 IFBARN Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000014626298 557345468 /nfs/dbraw/zinc/34/54/68/557345468.db2.gz QUHLZNWKTAELLM-UHFFFAOYSA-N 0 0 426.473 2.759 50 5 IFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cn2cnc3cc(C)c(C)cc32)CC1 ZINC000023424113 557353019 /nfs/dbraw/zinc/35/30/19/557353019.db2.gz KKWGFFBQKLFEJF-UHFFFAOYSA-N 0 0 443.529 2.834 50 5 IFBARN Cc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(C[C@H]3CCCO3)c2=N)cc1 ZINC000100426150 557403077 /nfs/dbraw/zinc/40/30/77/557403077.db2.gz JTXXNCZZNVMGHC-GOSISDBHSA-N 0 0 443.507 2.546 50 5 IFBARN Nc1nnc2[nH]c(CC(=O)c3ccc([N+](=O)[O-])cc3)c(CC(=O)c3ccc([N+](=O)[O-])cc3)n12 ZINC000104194914 557452831 /nfs/dbraw/zinc/45/28/31/557452831.db2.gz SDHHTZOWZBWQFN-INIZCTEOSA-N 0 0 449.383 2.850 50 5 IFBARN O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12 ZINC000104915560 557464491 /nfs/dbraw/zinc/46/44/91/557464491.db2.gz UGICZICXRUCYDU-IFMALSPDSA-N 0 0 444.495 2.569 50 5 IFBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccco3)c2=N)cc1 ZINC000000799000 562919179 /nfs/dbraw/zinc/91/91/79/562919179.db2.gz HBDBQJFHTDRORB-UHFFFAOYSA-N 0 0 446.488 2.911 50 5 IFBARN Cc1cccc(C)c1NC(=O)C1(NC(=O)Cn2cccc([N+](=O)[O-])c2=O)CCCCC1 ZINC000001071271 562920283 /nfs/dbraw/zinc/92/02/83/562920283.db2.gz HJEFLOCIIYJQKB-UHFFFAOYSA-N 0 0 426.473 2.831 50 5 IFBARN COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccccc1[N+](=O)[O-] ZINC000001163432 562920790 /nfs/dbraw/zinc/92/07/90/562920790.db2.gz PGWQHGCTOUWIMU-UHFFFAOYSA-N 0 0 432.454 2.839 50 5 IFBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C ZINC000002851903 562930285 /nfs/dbraw/zinc/93/02/85/562930285.db2.gz JADBHKXIBGVIKO-UHFFFAOYSA-N 0 0 440.485 2.944 50 5 IFBARN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000002993252 562931517 /nfs/dbraw/zinc/93/15/17/562931517.db2.gz DRFKYUXGMFECFV-UHFFFAOYSA-N 0 0 425.850 2.521 50 5 IFBARN O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000008685605 562962550 /nfs/dbraw/zinc/96/25/50/562962550.db2.gz MQXMYWVZKDOMBR-UHFFFAOYSA-N 0 0 437.905 2.965 50 5 IFBARN O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1 ZINC000009234389 562968374 /nfs/dbraw/zinc/96/83/74/562968374.db2.gz YGFKRLXIPKWQNC-HSALFYBXSA-N 0 0 436.468 2.875 50 5 IFBARN COc1cc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)cc1Cl ZINC000000943327 568641379 /nfs/dbraw/zinc/64/13/79/568641379.db2.gz DPUVFXKIZAFJPO-UHFFFAOYSA-N 0 0 433.804 2.890 50 5 IFBARN CCCc1nn2c(nc(N3CCN(c4c(Cl)cccc4[N+](=O)[O-])CC3)cc2=O)s1 ZINC000005946905 568739222 /nfs/dbraw/zinc/73/92/22/568739222.db2.gz SXQZTNCTYBGAMK-UHFFFAOYSA-N 0 0 434.909 2.992 50 5 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CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1Br ZINC000001138660 568661736 /nfs/dbraw/zinc/66/17/36/568661736.db2.gz WXZFVKMAPFPQLM-UHFFFAOYSA-N 0 0 428.264 2.762 50 5 IFBARN COCCn1c(Sc2c(N)c3cc([N+](=O)[O-])ccc3[nH]c2=O)nc2ccccc2c1=O ZINC000005929314 568738569 /nfs/dbraw/zinc/73/85/69/568738569.db2.gz ISMQFSJPUFGRQS-UHFFFAOYSA-N 0 0 439.453 2.526 50 5 IFBARN COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2N2CCCN12 ZINC000019168235 568758357 /nfs/dbraw/zinc/75/83/57/568758357.db2.gz ZUGSKSUVRQAMHQ-QRVBRYPASA-N 0 0 442.859 2.792 50 5 IFBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccn1 ZINC000006076767 568820570 /nfs/dbraw/zinc/82/05/70/568820570.db2.gz HUSWSMUOQKJSGX-UHFFFAOYSA-N 0 0 426.454 2.502 50 5 IFBARN COC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000006136538 568845224 /nfs/dbraw/zinc/84/52/24/568845224.db2.gz LSMXSLAWPLGQJK-VIFPVBQESA-N 0 0 431.685 2.942 50 5 IFBARN 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557005859 /nfs/dbraw/zinc/00/58/59/557005859.db2.gz OVHUDTXUDNWWTJ-CAOOACKPSA-N 0 0 442.501 2.895 50 5 IFBARN CCn1cc(Cl)c(-c2nnc(SCn3cc([N+](=O)[O-])cn3)n2C[C@@H]2CCCO2)n1 ZINC000013959469 557009251 /nfs/dbraw/zinc/00/92/51/557009251.db2.gz DMJSHHVECIUILJ-LBPRGKRZSA-N 0 0 438.901 2.848 50 5 IFBARN O=C([C@@H]1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000017200551 557040492 /nfs/dbraw/zinc/04/04/92/557040492.db2.gz HJVNBGFZSFDFED-IBGZPJMESA-N 0 0 429.498 2.723 50 5 IFBARN CCN(CC)C(=O)CCC1CCN(C(=O)c2cc(=O)[nH]c3ccc([N+](=O)[O-])cc32)CC1 ZINC000097083379 557077302 /nfs/dbraw/zinc/07/73/02/557077302.db2.gz KYKZKKWCOVUUGB-UHFFFAOYSA-N 0 0 428.489 2.937 50 5 IFBARN COc1ccc(CN(C(=O)c2c[nH]c3cc([N+](=O)[O-])ccc23)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000049622799 557115500 /nfs/dbraw/zinc/11/55/00/557115500.db2.gz VOVPHAIAJHVWMF-INIZCTEOSA-N 0 0 443.481 2.914 50 5 IFBARN O=[N+]([O-])c1ccc(NCCN(CCO)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1 ZINC000049723193 557118288 /nfs/dbraw/zinc/11/82/88/557118288.db2.gz VWPMVENNPHNOSA-UHFFFAOYSA-N 0 0 425.785 2.975 50 5 IFBARN O=C(CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1)N1CCOCC1 ZINC000000654095 557125230 /nfs/dbraw/zinc/12/52/30/557125230.db2.gz HXBNCXDAHYVFLS-UHFFFAOYSA-N 0 0 436.511 2.520 50 5 IFBARN Cc1nn(Cc2ccc(C(=O)N3NC(C(F)F)=C[C@]3(O)C(F)F)cc2)c(C)c1[N+](=O)[O-] ZINC000000652790 557125970 /nfs/dbraw/zinc/12/59/70/557125970.db2.gz AKJXCWRCAVDZME-SFHVURJKSA-N 0 0 443.357 2.877 50 5 IFBARN COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000024760109 557134916 /nfs/dbraw/zinc/13/49/16/557134916.db2.gz KMVJMRPVXUEWRE-UHFFFAOYSA-N 0 0 433.486 2.591 50 5 IFBARN CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000024772236 557136556 /nfs/dbraw/zinc/13/65/56/557136556.db2.gz IKJCSEGDRWRUJO-UHFFFAOYSA-N 0 0 442.472 2.541 50 5 IFBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2nnnn2-c2ccccc2)CC1 ZINC000024811451 557149267 /nfs/dbraw/zinc/14/92/67/557149267.db2.gz DUVDUUSXNSNSDY-UHFFFAOYSA-N 0 0 433.394 2.912 50 5 IFBARN COCCOc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1OC ZINC000024937333 557253253 /nfs/dbraw/zinc/25/32/53/557253253.db2.gz BVNRCANNNPBXID-UHFFFAOYSA-N 0 0 431.445 2.718 50 5 IFBARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cccnc1 ZINC000101084524 557282531 /nfs/dbraw/zinc/28/25/31/557282531.db2.gz SGAQSCQTLHETLJ-SZXQPVLSSA-N 0 0 445.479 2.680 50 5 IFBARN Cc1csc(Sc2ccc(C(=O)O[C@@H](C)C(=O)N3CCOCC3)cc2[N+](=O)[O-])n1 ZINC000014019344 557282750 /nfs/dbraw/zinc/28/27/50/557282750.db2.gz MBBGQXBAXRROEG-LBPRGKRZSA-N 0 0 437.499 2.915 50 5 IFBARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000000834811 557332280 /nfs/dbraw/zinc/33/22/80/557332280.db2.gz AMEZNJBZYZHSQO-UHFFFAOYSA-N 0 0 432.454 2.809 50 5 IFBARN COc1ccc(Cl)cc1N1C(=O)C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1=O ZINC000102982835 557414790 /nfs/dbraw/zinc/41/47/90/557414790.db2.gz DOXGJOUXADKBAU-SFHVURJKSA-N 0 0 444.875 2.711 50 5 IFBARN CC(C)NS(=O)(=O)c1ccc(NCC(C)(C)N2C[C@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000024528227 557439572 /nfs/dbraw/zinc/43/95/72/557439572.db2.gz VYNOJLBEPCEPNO-GJZGRUSLSA-N 0 0 428.555 2.581 50 5 IFBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N\C(=O)C(C)C ZINC000103629300 557440480 /nfs/dbraw/zinc/44/04/80/557440480.db2.gz UNDCJOLMUWAHBT-QYQHSDTDSA-N 0 0 444.491 2.958 50 5 IFBARN Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000024594852 557500058 /nfs/dbraw/zinc/50/00/58/557500058.db2.gz NISYXOSRDADRGG-UHFFFAOYSA-N 0 0 445.907 2.677 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 ZINC000024991027 557829976 /nfs/dbraw/zinc/82/99/76/557829976.db2.gz SRAHLARJBKJXQV-UHFFFAOYSA-N 0 0 431.420 2.673 50 5 IFBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCOCC1 ZINC000000868988 557832059 /nfs/dbraw/zinc/83/20/59/557832059.db2.gz YRCPEEQRECXZCW-UHFFFAOYSA-N 0 0 425.470 2.793 50 5 IFBARN O=C(COC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000025059193 557862486 /nfs/dbraw/zinc/86/24/86/557862486.db2.gz DXBCGUAAOOTCCR-UHFFFAOYSA-N 0 0 447.394 2.907 50 5 IFBARN Cc1ccc(NS(=O)(=O)c2ccc(N[C@@H]3CCS(=O)(=O)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000018899411 557862745 /nfs/dbraw/zinc/86/27/45/557862745.db2.gz YQAYACIVWUIDBB-CQSZACIVSA-N 0 0 439.515 2.611 50 5 IFBARN Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c(=O)n(-c2ccccc2)n1C ZINC000002617141 562928391 /nfs/dbraw/zinc/92/83/91/562928391.db2.gz VTUYVKHRYKFKCV-LBPRGKRZSA-N 0 0 430.442 2.638 50 5 IFBARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000003425292 562935641 /nfs/dbraw/zinc/93/56/41/562935641.db2.gz QEAPGOCHRYZIHY-UHFFFAOYSA-N 0 0 428.445 2.574 50 5 IFBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1 ZINC000004291154 562943041 /nfs/dbraw/zinc/94/30/41/562943041.db2.gz CLUPJWPHLFUZIX-UHFFFAOYSA-N 0 0 437.474 2.651 50 5 IFBARN O=C(C[C@H]1C(=O)NC(=O)[C@]12CCCc1cc3c(nc12)CCCC3)Nc1cccc([N+](=O)[O-])c1 ZINC000585152510 568626942 /nfs/dbraw/zinc/62/69/42/568626942.db2.gz VMCKUUNAMGANSM-MHECFPHRSA-N 0 0 448.479 2.744 50 5 IFBARN O=C(C[C@H]1C(=O)NC(=O)[C@@]12CCCc1cc3c(nc12)CCCC3)Nc1cccc([N+](=O)[O-])c1 ZINC000585152511 568627660 /nfs/dbraw/zinc/62/76/60/568627660.db2.gz VMCKUUNAMGANSM-UUOWRZLLSA-N 0 0 448.479 2.744 50 5 IFBARN CNc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1[N+](=O)[O-] ZINC000019049978 568634581 /nfs/dbraw/zinc/63/45/81/568634581.db2.gz GRPPLHQOFALYKX-UHFFFAOYSA-N 0 0 428.445 2.507 50 5 IFBARN O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc2ccccc21 ZINC000000941677 568641709 /nfs/dbraw/zinc/64/17/09/568641709.db2.gz HXCWKYSGRVZGKY-UHFFFAOYSA-N 0 0 433.376 2.526 50 5 IFBARN CCOC(=O)c1c(NC(=O)CNc2cc([N+](=O)[O-])ccc2NCCO)sc2c1CCC2 ZINC000015125645 568647320 /nfs/dbraw/zinc/64/73/20/568647320.db2.gz UASSOMGQZCYTIR-UHFFFAOYSA-N 0 0 448.501 2.777 50 5 IFBARN COc1cc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c([N+](=O)[O-])c(OC)c1OC ZINC000025202163 568647550 /nfs/dbraw/zinc/64/75/50/568647550.db2.gz UOCBDUFZQKKMST-UHFFFAOYSA-N 0 0 426.328 2.694 50 5 IFBARN COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1[N+](=O)[O-] ZINC000025370470 568653930 /nfs/dbraw/zinc/65/39/30/568653930.db2.gz ASXPENWMEQRHHS-UHFFFAOYSA-N 0 0 434.499 2.724 50 5 IFBARN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2N(Cc2ccc([N+](=O)[O-])cc2)[C@H]1C ZINC000025357957 568654321 /nfs/dbraw/zinc/65/43/21/568654321.db2.gz PICPMTPCAFHDHP-INIZCTEOSA-N 0 0 446.529 2.808 50 5 IFBARN Cc1ccc(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000025388468 568656034 /nfs/dbraw/zinc/65/60/34/568656034.db2.gz VQHKYIFPGANRRX-UHFFFAOYSA-N 0 0 429.473 2.718 50 5 IFBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1NCCN1CCOCC1 ZINC000015208319 568732145 /nfs/dbraw/zinc/73/21/45/568732145.db2.gz AQWDRXAWDJRCAN-UHFFFAOYSA-N 0 0 440.909 2.793 50 5 IFBARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000015452627 568781737 /nfs/dbraw/zinc/78/17/37/568781737.db2.gz NDYSAQHISOWHRR-UHFFFAOYSA-N 0 0 429.429 2.693 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(C)=O)[C@H]2C1=O ZINC000248379095 568782346 /nfs/dbraw/zinc/78/23/46/568782346.db2.gz LSBXBYVHMIJRLS-FIRPJDEBSA-N 0 0 433.420 2.582 50 5 IFBARN CCN(CC)S(=O)(=O)c1ccc(N2CCO[C@H](c3cccc(O)c3)C2)c([N+](=O)[O-])c1 ZINC000084773630 568801324 /nfs/dbraw/zinc/80/13/24/568801324.db2.gz PVNQMSZPCHASQL-FQEVSTJZSA-N 0 0 435.502 2.909 50 5 IFBARN Cc1nn(CC(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c(C)c1[N+](=O)[O-] ZINC000026002954 568820008 /nfs/dbraw/zinc/82/00/08/568820008.db2.gz RLKABBPBZBLTNR-UHFFFAOYSA-N 0 0 436.494 2.797 50 5 IFBARN Cc1cc(C)n(C[C@@H](O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000006188958 568865045 /nfs/dbraw/zinc/86/50/45/568865045.db2.gz FEOIFNAIEGTVFA-LJQANCHMSA-N 0 0 444.513 2.973 50 5 IFBARN CCc1ccc(OC[C@@H](O)Cn2c(=O)c(N3CCCC3)nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000012943910 568870490 /nfs/dbraw/zinc/87/04/90/568870490.db2.gz UNRGDGUMOHRYPE-SFHVURJKSA-N 0 0 438.484 2.907 50 5 IFBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCc1ccncc1 ZINC000006244603 568880679 /nfs/dbraw/zinc/88/06/79/568880679.db2.gz SYIGDSMJLOMAPT-UHFFFAOYSA-N 0 0 426.454 2.502 50 5 IFBARN C[C@H]1CN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CCN1C(=O)c1ccccc1 ZINC000016383194 568885787 /nfs/dbraw/zinc/88/57/87/568885787.db2.gz LRFXVCHUVYFTFG-INIZCTEOSA-N 0 0 428.464 2.921 50 5 IFBARN C[C@@H]1CN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CCN1C(=O)c1cccs1 ZINC000016383207 568886163 /nfs/dbraw/zinc/88/61/63/568886163.db2.gz CSAKRRPGFDBVRQ-CQSZACIVSA-N 0 0 434.493 2.983 50 5 IFBARN CCOC(=O)c1ccccc1OC(=O)CSc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000001796629 568908070 /nfs/dbraw/zinc/90/80/70/568908070.db2.gz AXAXTBVWECLGOY-UHFFFAOYSA-N 0 0 439.467 2.873 50 5 IFBARN COCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000001866687 568917071 /nfs/dbraw/zinc/91/70/71/568917071.db2.gz IBCJLCGHCBIGCU-NFBKMPQASA-N 0 0 448.479 2.798 50 5 IFBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)[C@@H]1COc2ccccc2O1 ZINC000001891942 568917845 /nfs/dbraw/zinc/91/78/45/568917845.db2.gz HVYLLUJFYSUFDM-HNNXBMFYSA-N 0 0 447.450 2.663 50 5 IFBARN Nc1nc(NCCc2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000054147604 568923706 /nfs/dbraw/zinc/92/37/06/568923706.db2.gz VUBSIKZPLPXLEI-UHFFFAOYSA-N 0 0 433.516 2.944 50 5 IFBARN O=C([C@@H]1CC(=O)N(c2ccccc2Cl)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016600906 568925244 /nfs/dbraw/zinc/92/52/44/568925244.db2.gz NDCCLRCDXDAREI-OAHLLOKOSA-N 0 0 428.876 2.950 50 5 IFBARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000089459629 568925709 /nfs/dbraw/zinc/92/57/09/568925709.db2.gz NMVJKBAUVCLFQD-UHFFFAOYSA-N 0 0 449.485 2.796 50 5 IFBARN CNc1ccc(C(=O)O[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000016696520 568938176 /nfs/dbraw/zinc/93/81/76/568938176.db2.gz OGOYXOJRZSHNPP-INIZCTEOSA-N 0 0 426.473 2.526 50 5 IFBARN O=C(NCc1ccco1)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036251636 568984086 /nfs/dbraw/zinc/98/40/86/568984086.db2.gz BOASCUMPMUJMBL-NRFANRHFSA-N 0 0 440.500 2.821 50 5 IFBARN CC(C)c1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000036395712 569098828 /nfs/dbraw/zinc/09/88/28/569098828.db2.gz GOMUOSZRVHZZKL-UHFFFAOYSA-N 0 0 431.514 2.841 50 5 IFBARN COc1cc2cc(C(=O)N3C[C@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)[nH]c2cc1OC ZINC000524729690 569125776 /nfs/dbraw/zinc/12/57/76/569125776.db2.gz FCWOHUGIBFKPBS-OCCSQVGLSA-N 0 0 438.440 2.515 50 5 IFBARN O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)N[C@@H]1COc2ccccc2C1 ZINC000170613325 569146250 /nfs/dbraw/zinc/14/62/50/569146250.db2.gz UELQDSNSOJUQMX-JTQLQIEISA-N 0 0 431.239 2.778 50 5 IFBARN C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CC[C@]12CCCN(C(=O)OC(C)(C)C)C2 ZINC000170614473 569146402 /nfs/dbraw/zinc/14/64/02/569146402.db2.gz RMDFKAGTWQNDAJ-QRQCRPRQSA-N 0 0 446.504 2.715 50 5 IFBARN C[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000089920284 569167763 /nfs/dbraw/zinc/16/77/63/569167763.db2.gz ANGUKCMMFWUTRM-KBPBESRZSA-N 0 0 430.465 2.551 50 5 IFBARN Cc1nc2cc(CNC(=O)c3cc([N+](=O)[O-])cc(S(C)(=O)=O)c3)ccc2n1C1CC1 ZINC000253404771 569265086 /nfs/dbraw/zinc/26/50/86/569265086.db2.gz RIYBCLFCKUYPLL-UHFFFAOYSA-N 0 0 428.470 2.921 50 5 IFBARN O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@@]1(O)C(F)(F)F ZINC000027534238 569267817 /nfs/dbraw/zinc/26/78/17/569267817.db2.gz QWLPRVUXHJQUNG-QGZVFWFLSA-N 0 0 438.318 2.933 50 5 IFBARN Cc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@@H]34)C2O)c(C)c1 ZINC000253487082 569283039 /nfs/dbraw/zinc/28/30/39/569283039.db2.gz DLBRFBSADBVILO-TUFLPTIASA-N 0 0 444.447 2.809 50 5 IFBARN Cc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@@H]34)C2O)cc1 ZINC000253487635 569283047 /nfs/dbraw/zinc/28/30/47/569283047.db2.gz NATSYMZBJWSXHG-MUGJNUQGSA-N 0 0 430.420 2.500 50 5 IFBARN Cc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@H]34)C2O)c(C)c1 ZINC000253487080 569283048 /nfs/dbraw/zinc/28/30/48/569283048.db2.gz DLBRFBSADBVILO-ANULTFPQSA-N 0 0 444.447 2.809 50 5 IFBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(F)cc3)N3N=CC=C[C@H]23)C1O ZINC000253487058 569283071 /nfs/dbraw/zinc/28/30/71/569283071.db2.gz DGYSWVQUMJOIOE-FUMNGEBKSA-N 0 0 448.410 2.639 50 5 IFBARN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002363697 569286364 /nfs/dbraw/zinc/28/63/64/569286364.db2.gz MRWLCNVATHDCBP-UHFFFAOYSA-N 0 0 448.438 2.974 50 5 IFBARN COc1cc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c([N+](=O)[O-])cc1OC ZINC000009426475 569296045 /nfs/dbraw/zinc/29/60/45/569296045.db2.gz YOIIIIWJMRDQDV-CYBMUJFWSA-N 0 0 429.429 2.773 50 5 IFBARN CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009583067 569297324 /nfs/dbraw/zinc/29/73/24/569297324.db2.gz ULBVIDBQFBGVRG-UHFFFAOYSA-N 0 0 447.502 2.575 50 5 IFBARN CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-])(C3)C2 ZINC000013102211 569309685 /nfs/dbraw/zinc/30/96/85/569309685.db2.gz WPHCQBXBRFXILM-CLKFMRDTSA-N 0 0 429.473 2.940 50 5 IFBARN Cn1c(Sc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])nnc1C(F)(F)F ZINC000013134865 569311360 /nfs/dbraw/zinc/31/13/60/569311360.db2.gz ZZTLKVKOVVXJMK-UHFFFAOYSA-N 0 0 437.425 2.678 50 5 IFBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(F)ccc2F)c([N+](=O)[O-])c1 ZINC000013141004 569311707 /nfs/dbraw/zinc/31/17/07/569311707.db2.gz NYTIBWVWGZOUCE-UHFFFAOYSA-N 0 0 443.428 2.921 50 5 IFBARN CCOc1cc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1OC ZINC000019532085 569320749 /nfs/dbraw/zinc/32/07/49/569320749.db2.gz NTJYFVHIOBBVSP-UHFFFAOYSA-N 0 0 435.502 2.509 50 5 IFBARN Cc1nn(C)cc1N1C(=O)C(=Cc2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)NC1=S ZINC000019633606 569324190 /nfs/dbraw/zinc/32/41/90/569324190.db2.gz HVBJEJJPMLHLFM-VIZOYTHASA-N 0 0 441.473 2.765 50 5 IFBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@H]2CCC[C@@H]2C(N)=O)c([N+](=O)[O-])c1 ZINC000079063996 569324280 /nfs/dbraw/zinc/32/42/80/569324280.db2.gz SPAOZLMYTJCDIQ-IRXDYDNUSA-N 0 0 432.502 2.876 50 5 IFBARN O=C(NC1CCCC1)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N(CCO)Cc1ccccc1 ZINC000020108528 569334319 /nfs/dbraw/zinc/33/43/19/569334319.db2.gz SHXBQNDYFIELOW-QFIPXVFZSA-N 0 0 441.484 2.918 50 5 IFBARN O=c1c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000020152705 569353411 /nfs/dbraw/zinc/35/34/11/569353411.db2.gz MSZAXONHFIWDEQ-UHFFFAOYSA-N 0 0 431.404 2.897 50 5 IFBARN CCOC(=O)N1CCN(C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1 ZINC000020177529 569354506 /nfs/dbraw/zinc/35/45/06/569354506.db2.gz HORCUYLCOCAXHT-UHFFFAOYSA-N 0 0 431.493 2.631 50 5 IFBARN Cc1c(Br)cc(S(=O)(=O)Nc2cccc(-c3nn[nH]n3)c2)cc1[N+](=O)[O-] ZINC000095447977 569367461 /nfs/dbraw/zinc/36/74/61/569367461.db2.gz SJQUNIKGRUBGRH-UHFFFAOYSA-N 0 0 439.251 2.647 50 5 IFBARN C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CCN2C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000095963936 569377191 /nfs/dbraw/zinc/37/71/91/569377191.db2.gz ZUOYEHBOVPYQGJ-NSHDSACASA-N 0 0 430.392 2.696 50 5 IFBARN O=c1c2c(ncn2Cc2ccc([N+](=O)[O-])cc2)n(-c2ccc(F)cc2)c(=O)n1CC1CC1 ZINC000096281321 569389955 /nfs/dbraw/zinc/38/99/55/569389955.db2.gz BJFGHHNAZUYQOC-UHFFFAOYSA-N 0 0 435.415 2.855 50 5 IFBARN C[C@H](CO)[C@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000225606550 569405413 /nfs/dbraw/zinc/40/54/13/569405413.db2.gz GMAQERRHKSTTBQ-HWPZZCPQSA-N 0 0 444.307 2.786 50 5 IFBARN Cc1ccc2c(COC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc(=O)oc2c1 ZINC000002616816 569410276 /nfs/dbraw/zinc/41/02/76/569410276.db2.gz IUBBQSHRVZBBGB-UHFFFAOYSA-N 0 0 436.376 2.739 50 5 IFBARN O=[N+]([O-])c1ccc(F)c(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000002662411 569416300 /nfs/dbraw/zinc/41/63/00/569416300.db2.gz QPDWUBCOMZFBCK-UHFFFAOYSA-N 0 0 440.478 2.564 50 5 IFBARN O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002675149 569416586 /nfs/dbraw/zinc/41/65/86/569416586.db2.gz RKLLKAOWXHQLCK-UHFFFAOYSA-N 0 0 444.421 2.706 50 5 IFBARN CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000002729659 569418066 /nfs/dbraw/zinc/41/80/66/569418066.db2.gz JCMSYBYUGUIFCG-UHFFFAOYSA-N 0 0 436.402 2.709 50 5 IFBARN Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c(C)c1[N+](=O)[O-] ZINC000002778950 569420725 /nfs/dbraw/zinc/42/07/25/569420725.db2.gz ROANGHMMWUCZFX-SNVBAGLBSA-N 0 0 444.517 2.773 50 5 IFBARN COCCOC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000227144264 569431654 /nfs/dbraw/zinc/43/16/54/569431654.db2.gz ROLXUZFITOUKGM-PMACEKPBSA-N 0 0 442.428 2.899 50 5 IFBARN Cc1c(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)(=O)C3)cccc1[N+](=O)[O-] ZINC000003009305 569435119 /nfs/dbraw/zinc/43/51/19/569435119.db2.gz IQWFIKFTEBGZCK-UHFFFAOYSA-N 0 0 430.417 2.909 50 5 IFBARN COc1ccc(CNC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057475489 569435771 /nfs/dbraw/zinc/43/57/71/569435771.db2.gz IMEIPQIXMWDJTE-UHFFFAOYSA-N 0 0 435.484 2.590 50 5 IFBARN COc1ccccc1CN(C)C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057473928 569435812 /nfs/dbraw/zinc/43/58/12/569435812.db2.gz NJYWYZUASMAZIA-UHFFFAOYSA-N 0 0 449.511 2.932 50 5 IFBARN CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N[C@@H](CC)Cc2ccccc2)cc1[N+](=O)[O-] ZINC000003023966 569436181 /nfs/dbraw/zinc/43/61/81/569436181.db2.gz RUXAORJGGZTLJA-KRWDZBQOSA-N 0 0 448.497 2.683 50 5 IFBARN CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)ccc21 ZINC000030509743 569442995 /nfs/dbraw/zinc/44/29/95/569442995.db2.gz BNRDMWLJAULXKL-LLVKDONJSA-N 0 0 426.381 2.661 50 5 IFBARN CC(C)NS(=O)(=O)c1ccc(Nc2cccc(CN3CCOCC3)c2)c([N+](=O)[O-])c1 ZINC000058147489 569448771 /nfs/dbraw/zinc/44/87/71/569448771.db2.gz PROZSJWQOZUSTQ-UHFFFAOYSA-N 0 0 434.518 2.857 50 5 IFBARN C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O ZINC000003594555 569454656 /nfs/dbraw/zinc/45/46/56/569454656.db2.gz OOUCSOJSSPVGIG-SFHVURJKSA-N 0 0 447.245 2.763 50 5 IFBARN COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000003849472 569456671 /nfs/dbraw/zinc/45/66/71/569456671.db2.gz JMULOZBMIZIXMV-LJQANCHMSA-N 0 0 447.447 2.981 50 5 IFBARN COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1 ZINC000058778537 569456951 /nfs/dbraw/zinc/45/69/51/569456951.db2.gz PZWYDZBCOGHVAV-VIFPVBQESA-N 0 0 428.228 2.727 50 5 IFBARN O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000004008883 569457975 /nfs/dbraw/zinc/45/79/75/569457975.db2.gz HMXCSNDPAQCORK-YQMDMEMYSA-N 0 0 446.415 2.946 50 5 IFBARN C[C@H](C(=O)NC1CC1)N1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000032472039 569461801 /nfs/dbraw/zinc/46/18/01/569461801.db2.gz TWYRSEFOTWIAHF-MRXNPFEDSA-N 0 0 437.500 2.763 50 5 IFBARN 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Cc1nn(Cc2cccc(C(=O)N3NC(C)=C[C@@]3(O)C(F)(F)F)c2)c(C)c1[N+](=O)[O-] ZINC000000655738 557125067 /nfs/dbraw/zinc/12/50/67/557125067.db2.gz HQPSHRDERWBHLO-QGZVFWFLSA-N 0 0 425.367 2.929 50 5 IFBARN Cc1nn(Cc2ccc(C(=O)N3NC(C)=C[C@]3(O)C(F)(F)F)cc2)c(C)c1[N+](=O)[O-] ZINC000000652539 557125127 /nfs/dbraw/zinc/12/51/27/557125127.db2.gz RRFNBODQRSSBGR-KRWDZBQOSA-N 0 0 425.367 2.929 50 5 IFBARN Cc1nn(Cc2cccc(C(=O)N3NC(C)=C[C@]3(O)C(F)(F)F)c2)c(C)c1[N+](=O)[O-] ZINC000000655736 557125236 /nfs/dbraw/zinc/12/52/36/557125236.db2.gz HQPSHRDERWBHLO-KRWDZBQOSA-N 0 0 425.367 2.929 50 5 IFBARN NC(=O)c1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000000668924 557130494 /nfs/dbraw/zinc/13/04/94/557130494.db2.gz ZCSJNJCDUISAPQ-UHFFFAOYSA-N 0 0 444.245 2.953 50 5 IFBARN CCOc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1 ZINC000011441945 557149134 /nfs/dbraw/zinc/14/91/34/557149134.db2.gz YLNQJHPQJFSWCR-UHFFFAOYSA-N 0 0 444.440 2.588 50 5 IFBARN C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000010647037 557223970 /nfs/dbraw/zinc/22/39/70/557223970.db2.gz WXMVSHSPKNUEKW-CQSZACIVSA-N 0 0 447.469 2.563 50 5 IFBARN CCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c1nc1ccccn1c2=O ZINC000101093931 557251726 /nfs/dbraw/zinc/25/17/26/557251726.db2.gz WTFSOQAOFWBBDG-UHFFFAOYSA-N 0 0 431.496 2.520 50 5 IFBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(C(C)C)c2=N)cc1 ZINC000101161485 557257495 /nfs/dbraw/zinc/25/74/95/557257495.db2.gz STGCWQRIRRQADT-UHFFFAOYSA-N 0 0 445.523 2.999 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C[C@H]1Sc2ccccc2NC1=O ZINC000014068274 557296977 /nfs/dbraw/zinc/29/69/77/557296977.db2.gz QKJDMUSOXMHNQH-PIGZYNQJSA-N 0 0 445.453 2.977 50 5 IFBARN CCOC(=O)N1CCN(c2ccc(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1 ZINC000102781631 557387607 /nfs/dbraw/zinc/38/76/07/557387607.db2.gz FGUKYGLFWNDFEI-IYBDPMFKSA-N 0 0 430.461 2.553 50 5 IFBARN O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000102801009 557390382 /nfs/dbraw/zinc/39/03/82/557390382.db2.gz MXJIHONUPNMTOX-XHDPSFHLSA-N 0 0 446.294 2.936 50 5 IFBARN Nc1nnc2[nH]c(CC(=O)c3ccc([N+](=O)[O-])cc3)c(CC(=O)c3ccc([N+](=O)[O-])cc3)n12 ZINC000104194910 557452912 /nfs/dbraw/zinc/45/29/12/557452912.db2.gz SDHHTZOWZBWQFN-MRXNPFEDSA-N 0 0 449.383 2.850 50 5 IFBARN COC(=O)c1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000014826567 557459008 /nfs/dbraw/zinc/45/90/08/557459008.db2.gz MHXBAALYYQTFAI-UHFFFAOYSA-N 0 0 447.450 2.923 50 5 IFBARN O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccc(F)cc1 ZINC000229904613 557833893 /nfs/dbraw/zinc/83/38/93/557833893.db2.gz ZIEYAEJTWWFULE-AVRDEDQJSA-N 0 0 438.415 2.918 50 5 IFBARN Cc1nn(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)c(C)c1[N+](=O)[O-] ZINC000001038228 562920072 /nfs/dbraw/zinc/92/00/72/562920072.db2.gz JTYUYCDGZBIZJV-UHFFFAOYSA-N 0 0 435.897 2.969 50 5 IFBARN Cc1cc(C)n(C[C@H](O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)n1 ZINC000001162258 562920756 /nfs/dbraw/zinc/92/07/56/562920756.db2.gz IIWPGQJVXYUBHY-IBGZPJMESA-N 0 0 430.486 2.665 50 5 IFBARN O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1 ZINC000001432845 562921937 /nfs/dbraw/zinc/92/19/37/562921937.db2.gz YGFKRLXIPKWQNC-VAMGGRTRSA-N 0 0 436.468 2.875 50 5 IFBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000003449041 562936036 /nfs/dbraw/zinc/93/60/36/562936036.db2.gz ZMAFQARWKUWPGJ-OAHLLOKOSA-N 0 0 430.910 2.975 50 5 IFBARN Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)nc1 ZINC000009508008 562972458 /nfs/dbraw/zinc/97/24/58/562972458.db2.gz PWMBVNXGOMXSFR-UHFFFAOYSA-N 0 0 438.893 2.991 50 5 IFBARN O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1 ZINC000012407241 562982032 /nfs/dbraw/zinc/98/20/32/562982032.db2.gz YGFKRLXIPKWQNC-XUVXKRRUSA-N 0 0 436.468 2.875 50 5 IFBARN O=C([C@H]1COc2ccccc2O1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000015391690 563017821 /nfs/dbraw/zinc/01/78/21/563017821.db2.gz PGDPSAPXUNSTFH-QGZVFWFLSA-N 0 0 426.454 2.693 50 5 IFBARN COc1cc(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])cc1OC ZINC000025210627 568647832 /nfs/dbraw/zinc/64/78/32/568647832.db2.gz FJMNDDRWPZPWEF-UHFFFAOYSA-N 0 0 431.420 2.786 50 5 IFBARN O=C(N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C1(c2ccccc2)CCC1 ZINC000025337612 568652795 /nfs/dbraw/zinc/65/27/95/568652795.db2.gz ZUBHAQXSVNTFJQ-UHFFFAOYSA-N 0 0 429.498 2.550 50 5 IFBARN O=C(COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2 ZINC000025356564 568654144 /nfs/dbraw/zinc/65/41/44/568654144.db2.gz LHOWZUFJRYHEOQ-UHFFFAOYSA-N 0 0 441.440 2.787 50 5 IFBARN O=C(Nc1ccc(F)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000001055468 568654553 /nfs/dbraw/zinc/65/45/53/568654553.db2.gz GJTJEOWMNBUJPD-UHFFFAOYSA-N 0 0 442.856 2.926 50 5 IFBARN COc1cc(C)c(CN2CCN(C(=O)COc3ccc(C)cc3[N+](=O)[O-])CC2)cc1OC ZINC000025492264 568660006 /nfs/dbraw/zinc/66/00/06/568660006.db2.gz RRHXGKOLSUDSKW-UHFFFAOYSA-N 0 0 443.500 2.952 50 5 IFBARN C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000001121600 568660073 /nfs/dbraw/zinc/66/00/73/568660073.db2.gz TUFNEQDUWQHIBK-SNVBAGLBSA-N 0 0 428.264 2.663 50 5 IFBARN COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c([N+](=O)[O-])cc1OC ZINC000001142936 568660800 /nfs/dbraw/zinc/66/08/00/568660800.db2.gz ZTOBPAHYDQJVTF-UHFFFAOYSA-N 0 0 437.474 2.941 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003541188 568750463 /nfs/dbraw/zinc/75/04/63/568750463.db2.gz NKCREPDKYNWUOB-JTQLQIEISA-N 0 0 440.378 2.918 50 5 IFBARN Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2[N+](=O)[O-])CC3)cc1 ZINC000015882621 568857001 /nfs/dbraw/zinc/85/70/01/568857001.db2.gz APKOLUJOXFHDQP-UHFFFAOYSA-N 0 0 445.497 2.557 50 5 IFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1n[nH]c(=O)n1Cc1ccccc1 ZINC000016046894 568867978 /nfs/dbraw/zinc/86/79/78/568867978.db2.gz SUTNMOQGGRZWFU-LBPRGKRZSA-N 0 0 429.458 2.656 50 5 IFBARN CCn1c(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nnc1-c1ccco1 ZINC000016050978 568869024 /nfs/dbraw/zinc/86/90/24/568869024.db2.gz DECURXJQYLAQHQ-UHFFFAOYSA-N 0 0 442.501 2.907 50 5 IFBARN COc1ccc2c(COC(=O)c3cc(N4CCOCC4)ccc3[N+](=O)[O-])cc(=O)oc2c1 ZINC000016318940 568876902 /nfs/dbraw/zinc/87/69/02/568876902.db2.gz JPIVOSXKUXBCQQ-UHFFFAOYSA-N 0 0 440.408 2.903 50 5 IFBARN C[C@@H]1CN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CCN1C(=O)c1ccccc1 ZINC000016383191 568886152 /nfs/dbraw/zinc/88/61/52/568886152.db2.gz LRFXVCHUVYFTFG-MRXNPFEDSA-N 0 0 428.464 2.921 50 5 IFBARN COc1ccc2nc(NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc2c1 ZINC000001775915 568906149 /nfs/dbraw/zinc/90/61/49/568906149.db2.gz JZSOEGYTWFFIJB-UHFFFAOYSA-N 0 0 426.410 2.838 50 5 IFBARN CCCOC(=O)c1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 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/nfs/dbraw/zinc/14/65/03/569146503.db2.gz RBYCXCMJLBUASQ-ZDUSSCGKSA-N 0 0 437.440 2.841 50 5 IFBARN CS(=O)(=O)[C@@H]1CCCCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000170615001 569146520 /nfs/dbraw/zinc/14/65/20/569146520.db2.gz RBYCXCMJLBUASQ-CYBMUJFWSA-N 0 0 437.440 2.841 50 5 IFBARN CCSc1nnc(NC(=O)c2cccn(OCc3cccc([N+](=O)[O-])c3)c2=O)s1 ZINC000017316919 569181809 /nfs/dbraw/zinc/18/18/09/569181809.db2.gz QYFNCWCGOPMCKV-UHFFFAOYSA-N 0 0 433.471 2.601 50 5 IFBARN COCCS(=O)(=O)c1ccc(CC(=O)OCc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000241316865 569200222 /nfs/dbraw/zinc/20/02/22/569200222.db2.gz LVPFYPYOVDBRPH-UHFFFAOYSA-N 0 0 427.862 2.954 50 5 IFBARN O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@@H]1CCCN(c2ncccn2)C1 ZINC000027607965 569274591 /nfs/dbraw/zinc/27/45/91/569274591.db2.gz UIAOJRRFMZOPDT-CYBMUJFWSA-N 0 0 438.410 2.848 50 5 IFBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 ZINC000008781023 569290509 /nfs/dbraw/zinc/29/05/09/569290509.db2.gz RQCCNXIJOHFGTK-UHFFFAOYSA-N 0 0 438.893 2.718 50 5 IFBARN Cn1c2ccccc2n(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1=S ZINC000013063475 569308770 /nfs/dbraw/zinc/30/87/70/569308770.db2.gz RVINJGQWAIYPLM-UHFFFAOYSA-N 0 0 447.542 2.581 50 5 IFBARN O=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000013148155 569312070 /nfs/dbraw/zinc/31/20/70/569312070.db2.gz WBJRTNDCAVSUTN-UHFFFAOYSA-N 0 0 442.794 2.922 50 5 IFBARN COC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)Cc1c(F)cc([N+](=O)[O-])cc1F ZINC000328593384 569317269 /nfs/dbraw/zinc/31/72/69/569317269.db2.gz MYLVZSOVDPHYTL-UHFFFAOYSA-N 0 0 438.383 2.635 50 5 IFBARN O=C(Nc1ccc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2c1)C(F)(F)F ZINC000020151888 569336500 /nfs/dbraw/zinc/33/65/00/569336500.db2.gz RBGNKINUIFNIHQ-UHFFFAOYSA-N 0 0 429.358 2.789 50 5 IFBARN C[C@@H]1C[C@@H](C)CN(c2nc(N3CCN(Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])C1 ZINC000020440224 569365549 /nfs/dbraw/zinc/36/55/49/569365549.db2.gz BJMIJVCIZPEMOH-IAGOWNOFSA-N 0 0 425.537 2.772 50 5 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Cc1c2ccccc2oc1C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000021345814 525979543 /nfs/dbraw/zinc/97/95/43/525979543.db2.gz XWGQGMZPICVWLJ-UHFFFAOYSA-N 0 0 429.454 2.796 50 5 IFBARN O=C(NC[C@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022906759 526580601 /nfs/dbraw/zinc/58/06/01/526580601.db2.gz GIUXCELRYASYJM-JOCHJYFZSA-N 0 0 445.479 2.844 50 5 IFBARN O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)N1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000022485894 526669487 /nfs/dbraw/zinc/66/94/87/526669487.db2.gz SEKYMFZJQAPBQF-UHFFFAOYSA-N 0 0 430.267 2.972 50 5 IFBARN O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012653960 526906422 /nfs/dbraw/zinc/90/64/22/526906422.db2.gz HOTMTXPCGOYTQP-UHFFFAOYSA-N 0 0 430.804 2.913 50 5 IFBARN O=C1c2ccccc2C(=O)N1CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000020458399 527131136 /nfs/dbraw/zinc/13/11/36/527131136.db2.gz AFAPDROAVNKERT-UHFFFAOYSA-N 0 0 434.374 2.989 50 5 IFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)ccc1Cl 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RRMKSZBPDNXGLU-UHFFFAOYSA-N 0 0 429.506 2.911 50 5 IFBARN O=C(NCc1ccc(Cn2ccccc2=O)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000070020113 556452760 /nfs/dbraw/zinc/45/27/60/556452760.db2.gz MLVZUSUSUCGRJN-UHFFFAOYSA-N 0 0 448.479 2.571 50 5 IFBARN CCOC(=O)c1cccc(OC[C@H](O)Cn2cnc3cc(Cl)c([N+](=O)[O-])cc3c2=O)c1 ZINC000032907356 556559052 /nfs/dbraw/zinc/55/90/52/556559052.db2.gz ZOTKRQXSQJQCHW-CYBMUJFWSA-N 0 0 447.831 2.575 50 5 IFBARN CC(C)c1nncn1CCNc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-] ZINC000072307663 556561684 /nfs/dbraw/zinc/56/16/84/556561684.db2.gz HBGIINRDMSNDQE-HNNXBMFYSA-N 0 0 436.538 2.842 50 5 IFBARN Cc1cc(C)c(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000001179788 556574235 /nfs/dbraw/zinc/57/42/35/556574235.db2.gz UJVXWVGJMHYDCE-KRWDZBQOSA-N 0 0 431.470 2.838 50 5 IFBARN COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000032967208 556587968 /nfs/dbraw/zinc/58/79/68/556587968.db2.gz KIMCUBLBJCCEFM-MRXNPFEDSA-N 0 0 444.440 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C[C@H]1CCc2c(C(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)csc2C1 ZINC000014690787 556745519 /nfs/dbraw/zinc/74/55/19/556745519.db2.gz SVLXKJOTRGKBIN-AWEZNQCLSA-N 0 0 449.554 2.928 50 5 IFBARN CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1 ZINC000013856778 556746299 /nfs/dbraw/zinc/74/62/99/556746299.db2.gz ZKPCPHSEIRYFBX-INIZCTEOSA-N 0 0 440.408 2.551 50 5 IFBARN CCOC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1 ZINC000013880586 556748365 /nfs/dbraw/zinc/74/83/65/556748365.db2.gz FKWJORXPWOADJL-UHFFFAOYSA-N 0 0 440.456 2.538 50 5 IFBARN Cc1nn2c(SCC(=O)Nc3nnc(CC(C)C)s3)nc3ccccc3c2nc1=O ZINC000058180670 556770248 /nfs/dbraw/zinc/77/02/48/556770248.db2.gz UUXOYAJYUZMHKD-UHFFFAOYSA-N 0 0 441.542 2.727 50 5 IFBARN O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(I)cc1 ZINC000003287589 556808717 /nfs/dbraw/zinc/80/87/17/556808717.db2.gz QDVAUTJCKAIOFP-UHFFFAOYSA-N 0 0 426.166 2.995 50 5 IFBARN Cc1c(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cccc1[N+](=O)[O-] 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/nfs/dbraw/zinc/14/87/88/557148788.db2.gz NTKOGOVPQAYWSS-VWLOTQADSA-N 0 0 440.459 2.653 50 5 IFBARN CCOc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000024764228 557164945 /nfs/dbraw/zinc/16/49/45/557164945.db2.gz GUUWTSFRWPEJLJ-UHFFFAOYSA-N 0 0 429.429 2.626 50 5 IFBARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc([N+](=O)[O-])ccc3n2C)cc1 ZINC000100821166 557188182 /nfs/dbraw/zinc/18/81/82/557188182.db2.gz XKNIGQJRVCYTHQ-FMQUCBEESA-N 0 0 448.526 2.920 50 5 IFBARN O=c1ccc2ccc(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)cc2o1 ZINC000018056223 557233826 /nfs/dbraw/zinc/23/38/26/557233826.db2.gz LVHMABKQVDKTOG-UHFFFAOYSA-N 0 0 432.410 2.514 50 5 IFBARN Cc1ccc(OCCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c(C)c1 ZINC000018062176 557234585 /nfs/dbraw/zinc/23/45/85/557234585.db2.gz IHPRBNCMKLZJPN-UHFFFAOYSA-N 0 0 448.545 2.639 50 5 IFBARN Cc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@@H]34)C2O)c(C)c1 ZINC000018117629 557238338 /nfs/dbraw/zinc/23/83/38/557238338.db2.gz DLBRFBSADBVILO-XSDIEEQYSA-N 0 0 444.447 2.809 50 5 IFBARN CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3ncn2c(=S)[nH]nc12 ZINC000018118459 557238384 /nfs/dbraw/zinc/23/83/84/557238384.db2.gz OWTFWFSUSMVYFL-UHFFFAOYSA-N 0 0 428.543 2.864 50 5 IFBARN COc1ccc(CCn2c(=N)c(C(=O)NC(C)C)cc3c2nc2ccccn2c3=O)cc1 ZINC000101155338 557257188 /nfs/dbraw/zinc/25/71/88/557257188.db2.gz CUSUGRBPCFSWQG-UHFFFAOYSA-N 0 0 431.496 2.518 50 5 IFBARN Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3CCCOC(C)C)c(=O)n2c1 ZINC000101144775 557261963 /nfs/dbraw/zinc/26/19/63/557261963.db2.gz KVRVXKCGDNASKA-UHFFFAOYSA-N 0 0 437.544 2.925 50 5 IFBARN CCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101142440 557262095 /nfs/dbraw/zinc/26/20/95/557262095.db2.gz CPNAXYIAUBGAEQ-UHFFFAOYSA-N 0 0 445.523 2.828 50 5 IFBARN Cc1cccn2c1nc1c(cc(C(=O)NC3CCCCC3)c(=N)n1C[C@H]1CCCO1)c2=O ZINC000100627412 557266711 /nfs/dbraw/zinc/26/67/11/557266711.db2.gz JAWFDSCRJHXQBB-QGZVFWFLSA-N 0 0 435.528 2.679 50 5 IFBARN 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/nfs/dbraw/zinc/84/03/75/520840375.db2.gz FHWDYRZZXLLACH-OAHLLOKOSA-N 0 0 429.454 2.782 50 5 IFBARN CCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000015544279 520864431 /nfs/dbraw/zinc/86/44/31/520864431.db2.gz HIWXMVUZEBJKLT-UHFFFAOYSA-N 0 0 447.513 2.920 50 5 IFBARN CCOC(=O)N1CCC(NC(=O)c2ccc3nc4cc(Cl)ccc4c(=O)n3c2)CC1 ZINC000012139782 520929599 /nfs/dbraw/zinc/92/95/99/520929599.db2.gz DJQCVIGOROXUNU-UHFFFAOYSA-N 0 0 428.876 2.852 50 5 IFBARN CC1CCC2(CC1)OC[C@@H](C(=O)NC[C@@H]1CCCO1)N2C(=O)c1cccc([N+](=O)[O-])c1 ZINC000036017718 520967805 /nfs/dbraw/zinc/96/78/05/520967805.db2.gz BQSZHMVCYUZGNM-ZGTUQWJLSA-N 0 0 431.489 2.637 50 5 IFBARN CCS(=O)(=O)N1CCC(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000012523131 521662338 /nfs/dbraw/zinc/66/23/38/521662338.db2.gz ZVXWWCNZJAXANO-UHFFFAOYSA-N 0 0 432.502 2.882 50 5 IFBARN CNC(=O)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012854743 521809416 /nfs/dbraw/zinc/80/94/16/521809416.db2.gz HNXUGLLNOILOOS-UHFFFAOYSA-N 0 0 429.454 2.939 50 5 IFBARN COc1cc(C2=NN(C(C)=O)[C@@H](COc3ccc(C)cc3[N+](=O)[O-])O2)ccc1OC(C)=O ZINC000021092490 522308707 /nfs/dbraw/zinc/30/87/07/522308707.db2.gz SLCZVDAPPLIXLB-HXUWFJFHSA-N 0 0 443.412 2.783 50 5 IFBARN CC[C@H](Sc1ncccc1C(=O)Oc1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1 ZINC000020683492 522924870 /nfs/dbraw/zinc/92/48/70/522924870.db2.gz LTFFVVVLDVBRGY-KRWDZBQOSA-N 0 0 431.470 2.939 50 5 IFBARN COC(=O)Cn1cc(S(=O)(=O)N2CCCc3ccccc32)c2cc([N+](=O)[O-])ccc21 ZINC000020558022 523402551 /nfs/dbraw/zinc/40/25/51/523402551.db2.gz BSDDZSJFOIVULW-UHFFFAOYSA-N 0 0 429.454 2.864 50 5 IFBARN COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1 ZINC000012774508 523964275 /nfs/dbraw/zinc/96/42/75/523964275.db2.gz DMMXDCXYBOBOOD-ZIAGYGMSSA-N 0 0 449.533 2.971 50 5 IFBARN CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])CC2=O)cc1 ZINC000012542827 523964732 /nfs/dbraw/zinc/96/47/32/523964732.db2.gz MIVJGTAIIBHQOU-AWEZNQCLSA-N 0 0 429.404 2.831 50 5 IFBARN C[C@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012569133 524243406 /nfs/dbraw/zinc/24/34/06/524243406.db2.gz QVUDEOCNARAONH-QGZVFWFLSA-N 0 0 446.529 2.632 50 5 IFBARN Cc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@@H]34)C2O)cc1 ZINC000018099958 524928019 /nfs/dbraw/zinc/92/80/19/524928019.db2.gz NATSYMZBJWSXHG-LWYYNNOASA-N 0 0 430.420 2.500 50 5 IFBARN Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000012562252 525043897 /nfs/dbraw/zinc/04/38/97/525043897.db2.gz BEPZKLTXWYZQQA-GOSISDBHSA-N 0 0 439.516 2.511 50 5 IFBARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)s1 ZINC000012751570 525541652 /nfs/dbraw/zinc/54/16/52/525541652.db2.gz DUCUAIDBGYNPCU-UHFFFAOYSA-N 0 0 429.907 2.765 50 5 IFBARN Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000015882622 525546279 /nfs/dbraw/zinc/54/62/79/525546279.db2.gz HOKYJMCXNLKVDZ-UHFFFAOYSA-N 0 0 445.497 2.557 50 5 IFBARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)c1C ZINC000012853638 525556491 /nfs/dbraw/zinc/55/64/91/525556491.db2.gz LMFQISFKCOQBMI-CQSZACIVSA-N 0 0 426.516 2.997 50 5 IFBARN COc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000002995590 525784384 /nfs/dbraw/zinc/78/43/84/525784384.db2.gz NCEJFFHZBGUGGZ-IBGZPJMESA-N 0 0 440.408 2.650 50 5 IFBARN C[C@H](OC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)Nc1ccccc1F ZINC000012851951 525880302 /nfs/dbraw/zinc/88/03/02/525880302.db2.gz NKFDKLFEYXZSFU-LBPRGKRZSA-N 0 0 431.376 2.992 50 5 IFBARN C[C@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21 ZINC000008825755 525891851 /nfs/dbraw/zinc/89/18/51/525891851.db2.gz JKXGITADPGUZRB-HNNXBMFYSA-N 0 0 425.441 2.566 50 5 IFBARN Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)ccc1[N+](=O)[O-] ZINC000012745471 526253359 /nfs/dbraw/zinc/25/33/59/526253359.db2.gz DYUXSHIEYMJGNV-UHFFFAOYSA-N 0 0 443.525 2.929 50 5 IFBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1N1CCOCC1 ZINC000022603551 526505447 /nfs/dbraw/zinc/50/54/47/526505447.db2.gz VECVLZCXPUBVFG-UHFFFAOYSA-N 0 0 432.864 2.843 50 5 IFBARN O=C(NC[C@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000022906819 526580658 /nfs/dbraw/zinc/58/06/58/526580658.db2.gz NYDHXNGGYKUOQK-JOCHJYFZSA-N 0 0 445.479 2.844 50 5 IFBARN O=C1C(=O)N(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccc([N+](=O)[O-])cc21 ZINC000020615336 526954155 /nfs/dbraw/zinc/95/41/55/526954155.db2.gz WFLHHPWAPCQXKE-UHFFFAOYSA-N 0 0 434.374 2.923 50 5 IFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Sc1nnnn1-c1ccccc1 ZINC000012538266 527340269 /nfs/dbraw/zinc/34/02/69/527340269.db2.gz KBAJCVLYKWETHN-UHFFFAOYSA-N 0 0 432.487 2.506 50 5 IFBARN O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)ccc1Cl ZINC000012789981 527340357 /nfs/dbraw/zinc/34/03/57/527340357.db2.gz HNCYIDYVPQDDJF-UHFFFAOYSA-N 0 0 425.894 2.559 50 5 IFBARN O=[N+]([O-])c1ccc2c(cnn2CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 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WXZRIOVEQACMDE-UHFFFAOYSA-N 0 0 426.882 2.633 50 5 IFBARN CN(C(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000032858007 556434217 /nfs/dbraw/zinc/43/42/17/556434217.db2.gz HIEVFYQNGDXOFO-NRFANRHFSA-N 0 0 438.484 2.838 50 5 IFBARN N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 ZINC000013464923 556506734 /nfs/dbraw/zinc/50/67/34/556506734.db2.gz ASENYTYNBQIIKK-UHFFFAOYSA-N 0 0 428.496 2.634 50 5 IFBARN Cc1cccn2c1nc1c(cc(C(=O)NC3CCCCC3)c(=N)n1Cc1ccncc1)c2=O ZINC000013465558 556507222 /nfs/dbraw/zinc/50/72/22/556507222.db2.gz XEZFJRDAMSFSCW-UHFFFAOYSA-N 0 0 442.523 2.943 50 5 IFBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCC(=O)N3CCCC3)c([N+](=O)[O-])c2)C1 ZINC000032717247 556509542 /nfs/dbraw/zinc/50/95/42/556509542.db2.gz CXGCNNOHDDMFPY-HOTGVXAUSA-N 0 0 438.550 2.686 50 5 IFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1cccc(Cn2ccnc2)c1 ZINC000032916270 556615035 /nfs/dbraw/zinc/61/50/35/556615035.db2.gz SFKAFICNVRGMHA-UHFFFAOYSA-N 0 0 443.485 2.604 50 5 IFBARN COCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000100627936 556635096 /nfs/dbraw/zinc/63/50/96/556635096.db2.gz GTIWJQRUSDSZBM-INIZCTEOSA-N 0 0 431.496 2.574 50 5 IFBARN COCCn1c(=O)c2c(nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1)C[C@H](C)S2 ZINC000011726529 556647136 /nfs/dbraw/zinc/64/71/36/556647136.db2.gz MNKJHOHYVUXNCC-NSHDSACASA-N 0 0 436.515 2.565 50 5 IFBARN O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cccs1 ZINC000032999823 556653464 /nfs/dbraw/zinc/65/34/64/556653464.db2.gz HMMFNYZLOYOQTH-RBUKOAKNSA-N 0 0 439.493 2.847 50 5 IFBARN O=C1N=C2N(CCN3CCOCC3)c3ccccc3N2/C1=C/c1ccc([N+](=O)[O-])s1 ZINC000013513132 556666780 /nfs/dbraw/zinc/66/67/80/556666780.db2.gz YKZQOBYHLIVXPS-GHRIWEEISA-N 0 0 425.470 2.552 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@@H]2C(C)=O ZINC000013551731 556696650 /nfs/dbraw/zinc/69/66/50/556696650.db2.gz LSBXBYVHMIJRLS-QYRPDUKASA-N 0 0 433.420 2.582 50 5 IFBARN Cc1cccc(CS(=O)(=O)c2nnc(NC(=O)COc3ccccc3[N+](=O)[O-])s2)c1 ZINC000013623944 556703863 /nfs/dbraw/zinc/70/38/63/556703863.db2.gz IXFRGLDMCREQEK-UHFFFAOYSA-N 0 0 448.482 2.746 50 5 IFBARN CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1 ZINC000013856777 556746138 /nfs/dbraw/zinc/74/61/38/556746138.db2.gz BTSWDBDDRKKMCS-MRXNPFEDSA-N 0 0 440.408 2.551 50 5 IFBARN CC1=NN(C(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)[C@@](O)(C(F)F)C1 ZINC000013960110 557009231 /nfs/dbraw/zinc/00/92/31/557009231.db2.gz IMDSPQHEQYFSPW-INIZCTEOSA-N 0 0 429.767 2.657 50 5 IFBARN O=C(COCCOc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000048285984 557058186 /nfs/dbraw/zinc/05/81/86/557058186.db2.gz VAQQSGWQBFQCAY-UHFFFAOYSA-N 0 0 436.468 2.887 50 5 IFBARN CC(=O)Nc1ccc(S[C@@H](C)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1 ZINC000048340933 557070537 /nfs/dbraw/zinc/07/05/37/557070537.db2.gz IFVFKKVVOSREFV-AWEZNQCLSA-N 0 0 429.502 2.778 50 5 IFBARN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(=O)Nc1ccccc1Br ZINC000027975650 557075618 /nfs/dbraw/zinc/07/56/18/557075618.db2.gz LMQUSRQAKUDKCR-UHFFFAOYSA-N 0 0 428.264 2.583 50 5 IFBARN C[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000010913527 557098086 /nfs/dbraw/zinc/09/80/86/557098086.db2.gz SFHYRFDTAYTUNV-SNVBAGLBSA-N 0 0 430.804 2.598 50 5 IFBARN Cc1nn(Cc2ccc(C(=O)N3NC(C)=C[C@@]3(O)C(F)(F)F)cc2)c(C)c1[N+](=O)[O-] ZINC000000652543 557125105 /nfs/dbraw/zinc/12/51/05/557125105.db2.gz RRFNBODQRSSBGR-QGZVFWFLSA-N 0 0 425.367 2.929 50 5 IFBARN O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000000676185 557134086 /nfs/dbraw/zinc/13/40/86/557134086.db2.gz CPOWGNCVFLRZPO-UHFFFAOYSA-N 0 0 435.849 2.884 50 5 IFBARN CCOCCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c1nc1ccccn1c2=O ZINC000101153516 557257145 /nfs/dbraw/zinc/25/71/45/557257145.db2.gz POZFQHTVNCNUAW-UHFFFAOYSA-N 0 0 449.486 2.624 50 5 IFBARN N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 ZINC000100479901 557261992 /nfs/dbraw/zinc/26/19/92/557261992.db2.gz DAMDQEJEZBNBET-UHFFFAOYSA-N 0 0 439.475 2.894 50 5 aggregator IFBARN COc1cn(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000014075589 557299108 /nfs/dbraw/zinc/29/91/08/557299108.db2.gz RMCUYKGCAOEGCK-ZDUSSCGKSA-N 0 0 440.412 2.982 50 5 IFBARN C[C@@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000014252888 557329738 /nfs/dbraw/zinc/32/97/38/557329738.db2.gz YUIDUEGVRZSRQA-HWPZZCPQSA-N 0 0 433.804 2.908 50 5 IFBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000102781046 557387188 /nfs/dbraw/zinc/38/71/88/557387188.db2.gz VAGRTIDYOGVEGC-QZTJIDSGSA-N 0 0 435.484 2.996 50 5 IFBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000102781043 557387253 /nfs/dbraw/zinc/38/72/53/557387253.db2.gz VAGRTIDYOGVEGC-HDICACEKSA-N 0 0 435.484 2.996 50 5 IFBARN Cc1nn(C(=O)COc2ccccc2[N+](=O)[O-])c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000023994001 557390058 /nfs/dbraw/zinc/39/00/58/557390058.db2.gz MXFUEOHFYZDDDQ-UHFFFAOYSA-N 0 0 436.490 2.548 50 5 IFBARN CCOC(=O)c1cc(C(=O)N2CCN(Cc3ccc(OC)cc3)CC2)cc([N+](=O)[O-])c1 ZINC000024118179 557396410 /nfs/dbraw/zinc/39/64/10/557396410.db2.gz QQQAMXYEEFJCFP-UHFFFAOYSA-N 0 0 427.457 2.738 50 5 IFBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000000859490 557830417 /nfs/dbraw/zinc/83/04/17/557830417.db2.gz DUTDKKBMWLVRTR-UHFFFAOYSA-N 0 0 425.850 2.521 50 5 IFBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000000862385 557836025 /nfs/dbraw/zinc/83/60/25/557836025.db2.gz UMYQYMNRIZXVEW-UHFFFAOYSA-N 0 0 439.877 2.830 50 5 IFBARN N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 ZINC000000798962 562919143 /nfs/dbraw/zinc/91/91/43/562919143.db2.gz FARMGZOKGMKZCG-UHFFFAOYSA-N 0 0 432.461 2.603 50 5 IFBARN O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001049162 562920175 /nfs/dbraw/zinc/92/01/75/562920175.db2.gz KRTVYKWFEMJFPO-CQSZACIVSA-N 0 0 439.877 2.958 50 5 IFBARN COc1ccc(CC(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)cc1 ZINC000002881838 562930335 /nfs/dbraw/zinc/93/03/35/562930335.db2.gz IBLYJANWQQAUDH-UHFFFAOYSA-N 0 0 427.486 2.883 50 5 IFBARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000013010981 562984084 /nfs/dbraw/zinc/98/40/84/562984084.db2.gz RDEAWPPVROZMOF-UHFFFAOYSA-N 0 0 430.371 2.555 50 5 IFBARN COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCn2ccnc2)cc1 ZINC000013232962 562985692 /nfs/dbraw/zinc/98/56/92/562985692.db2.gz COCOFRDDOSWADW-QNGOZBTKSA-N 0 0 449.467 2.777 50 5 IFBARN CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](CO)NC(=O)c1ccccc1 ZINC000001063290 568655583 /nfs/dbraw/zinc/65/55/83/568655583.db2.gz QUTYDXVHDQZHEK-KRWDZBQOSA-N 0 0 427.486 2.962 50 5 IFBARN O=[N+]([O-])c1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(N3CCOCC3)O2)c1 ZINC000001080565 568657153 /nfs/dbraw/zinc/65/71/53/568657153.db2.gz NGOKCUKVRROIHH-UHFFFAOYSA-N 0 0 426.273 2.881 50 5 IFBARN CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000084792571 568801368 /nfs/dbraw/zinc/80/13/68/568801368.db2.gz HYEUGIWPAZDPPT-VGMNTSGFSA-N 0 0 433.461 2.619 50 5 IFBARN O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2)Nc1ccccc1[N+](=O)[O-] ZINC000015882754 568857307 /nfs/dbraw/zinc/85/73/07/568857307.db2.gz BYRAHXHULOHBOL-UHFFFAOYSA-N 0 0 437.481 2.814 50 5 IFBARN C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000015916569 568858466 /nfs/dbraw/zinc/85/84/66/568858466.db2.gz KHWMQJDRIYENQM-GASCZTMLSA-N 0 0 433.486 2.574 50 5 IFBARN C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)C[C@@H](C)O1 ZINC000015916567 568858550 /nfs/dbraw/zinc/85/85/50/568858550.db2.gz KHWMQJDRIYENQM-HUUCEWRRSA-N 0 0 433.486 2.574 50 5 IFBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000016045207 568868225 /nfs/dbraw/zinc/86/82/25/568868225.db2.gz YVETXMZJMCENHQ-MRXNPFEDSA-N 0 0 426.425 2.596 50 5 IFBARN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)NC1CCCCC1 ZINC000016276361 568875131 /nfs/dbraw/zinc/87/51/31/568875131.db2.gz DXGRNHGBNWKXHK-UHFFFAOYSA-N 0 0 446.533 2.677 50 5 IFBARN O=C(C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)N1CCc2ccccc2C1 ZINC000012997807 568897079 /nfs/dbraw/zinc/89/70/79/568897079.db2.gz BLMZFDZYJOOMDP-UHFFFAOYSA-N 0 0 429.498 2.580 50 5 IFBARN COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036267742 568985224 /nfs/dbraw/zinc/98/52/24/568985224.db2.gz ULHFOFMOKVPWOZ-UHFFFAOYSA-N 0 0 437.456 2.623 50 5 IFBARN O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCC2)Nc1cccc([N+](=O)[O-])c1 ZINC000010255358 569154083 /nfs/dbraw/zinc/15/40/83/569154083.db2.gz JBCDMEMGASDNEO-HNNXBMFYSA-N 0 0 430.486 2.550 50 5 IFBARN Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c3nc(-c4ccccc4[N+](=O)[O-])nn3cnc1O2 ZINC000017096387 569172921 /nfs/dbraw/zinc/17/29/21/569172921.db2.gz FUBQEBYHJHEBEX-HNNXBMFYSA-N 0 0 429.400 2.750 50 5 IFBARN C[C@@H]1CCCN(c2ccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc2[N+](=O)[O-])C1 ZINC000017114586 569174017 /nfs/dbraw/zinc/17/40/17/569174017.db2.gz OOQJPLUCVASWIC-CQSZACIVSA-N 0 0 429.477 2.731 50 5 IFBARN COC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002101248 569179758 /nfs/dbraw/zinc/17/97/58/569179758.db2.gz YYPVABDGMQUVIT-UHFFFAOYSA-N 0 0 436.402 2.614 50 5 IFBARN O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@]1(O)C(F)(F)F ZINC000027534240 569267815 /nfs/dbraw/zinc/26/78/15/569267815.db2.gz QWLPRVUXHJQUNG-KRWDZBQOSA-N 0 0 438.318 2.933 50 5 IFBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3N=CC=C[C@@H]23)C1O ZINC000253487076 569282998 /nfs/dbraw/zinc/28/29/98/569282998.db2.gz DIKMEPIJUPGTNE-MUGJNUQGSA-N 0 0 430.420 2.500 50 5 IFBARN COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002357460 569285996 /nfs/dbraw/zinc/28/59/96/569285996.db2.gz XFYNXBLVOZKKLH-KRWDZBQOSA-N 0 0 437.408 2.574 50 5 IFBARN COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000009526031 569297198 /nfs/dbraw/zinc/29/71/98/569297198.db2.gz FFXTUKJGLZQPPR-GFCCVEGCSA-N 0 0 447.831 2.792 50 5 IFBARN COc1ccc(S(=O)(=O)NN=c2[nH]cc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1 ZINC000012986884 569305658 /nfs/dbraw/zinc/30/56/58/569305658.db2.gz NZWPGKYPKVZRST-UHFFFAOYSA-N 0 0 426.760 2.976 50 5 IFBARN CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-])(C3)C2 ZINC000013102213 569309721 /nfs/dbraw/zinc/30/97/21/569309721.db2.gz WPHCQBXBRFXILM-JNPCQWKZSA-N 0 0 429.473 2.940 50 5 IFBARN CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1C)(C3)C2 ZINC000013109747 569310329 /nfs/dbraw/zinc/31/03/29/569310329.db2.gz RZAQHQXZEGUDNW-MBWAJUJLSA-N 0 0 429.473 2.860 50 5 IFBARN CC(C)[C@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1nnc2ccccn21 ZINC000078729454 569318741 /nfs/dbraw/zinc/31/87/41/569318741.db2.gz PITYYYGLAUJITL-IBGZPJMESA-N 0 0 438.444 2.839 50 5 IFBARN COc1nn(CCC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1[N+](=O)[O-] ZINC000019633451 569324173 /nfs/dbraw/zinc/32/41/73/569324173.db2.gz ZOCFBZDGGSJXFX-UHFFFAOYSA-N 0 0 441.410 2.553 50 5 IFBARN CCn1cnnc1[C@@H]1CCCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000095394799 569363273 /nfs/dbraw/zinc/36/32/73/569363273.db2.gz CKFAPQTVPKKVFS-LLVKDONJSA-N 0 0 433.412 2.884 50 5 IFBARN Cc1cccc(N2CCN(c3cc(NCCCO)c([N+](=O)[O-])c4nonc43)C[C@H]2C)c1 ZINC000020759966 569374995 /nfs/dbraw/zinc/37/49/95/569374995.db2.gz GNXSJNJLQKEULP-OAHLLOKOSA-N 0 0 426.477 2.949 50 5 IFBARN C[C@@H](CO)[C@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000225606514 569405505 /nfs/dbraw/zinc/40/55/05/569405505.db2.gz GMAQERRHKSTTBQ-QFYYESIMSA-N 0 0 444.307 2.786 50 5 IFBARN O=C(COC(=O)c1cccnc1SCC(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000215690460 569412230 /nfs/dbraw/zinc/41/22/30/569412230.db2.gz KKUWADWZRUYSMO-UHFFFAOYSA-N 0 0 429.454 2.744 50 5 IFBARN Cc1nn(CCCNC(=O)CCn2cc(Cl)c([N+](=O)[O-])n2)c(C)c1Br ZINC000002730693 569418804 /nfs/dbraw/zinc/41/88/04/569418804.db2.gz PBNVHAIGKKOJFL-UHFFFAOYSA-N 0 0 433.694 2.617 50 5 IFBARN Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)c(C)c1[N+](=O)[O-] ZINC000002778949 569420718 /nfs/dbraw/zinc/42/07/18/569420718.db2.gz ROANGHMMWUCZFX-JTQLQIEISA-N 0 0 444.517 2.773 50 5 IFBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 ZINC000002861248 569423651 /nfs/dbraw/zinc/42/36/51/569423651.db2.gz RZDDTGHRVGRPGF-UHFFFAOYSA-N 0 0 442.291 2.925 50 5 IFBARN COc1ccc(C(=O)NCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000002877991 569423856 /nfs/dbraw/zinc/42/38/56/569423856.db2.gz RKHRSBGILSDKNX-UHFFFAOYSA-N 0 0 441.469 2.637 50 5 IFBARN COCCOC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000227144256 569431578 /nfs/dbraw/zinc/43/15/78/569431578.db2.gz ROLXUZFITOUKGM-UXHICEINSA-N 0 0 442.428 2.899 50 5 IFBARN COCCNC(=O)CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21 ZINC000002969112 569433159 /nfs/dbraw/zinc/43/31/59/569433159.db2.gz RICJGDRZNMYKAM-UHFFFAOYSA-N 0 0 438.469 2.707 50 5 IFBARN CC(C)[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000002995629 569434898 /nfs/dbraw/zinc/43/48/98/569434898.db2.gz MTLNKYXMRDSVOC-GOSISDBHSA-N 0 0 428.372 2.781 50 5 IFBARN Cc1cnc2c(cccc2S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1 ZINC000029834820 569435035 /nfs/dbraw/zinc/43/50/35/569435035.db2.gz HUIJYPDPMVDRRK-UHFFFAOYSA-N 0 0 426.498 2.958 50 5 IFBARN O=C(CCc1ccccc1)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2 ZINC000003009201 569435259 /nfs/dbraw/zinc/43/52/59/569435259.db2.gz OSJJCFZTOITPDJ-UHFFFAOYSA-N 0 0 426.454 2.780 50 5 IFBARN Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1[N+](=O)[O-] ZINC000003240539 569442571 /nfs/dbraw/zinc/44/25/71/569442571.db2.gz PAVJSKWVQSOSSL-UHFFFAOYSA-N 0 0 431.405 2.809 50 5 IFBARN Cc1c(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cccc1[N+](=O)[O-] ZINC000003306973 569445255 /nfs/dbraw/zinc/44/52/55/569445255.db2.gz 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O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1cc(F)ccc1F ZINC000012645038 526965735 /nfs/dbraw/zinc/96/57/35/526965735.db2.gz BVLXYIGVSOIBFZ-UHFFFAOYSA-N 0 0 441.412 2.675 50 5 IFBARN COc1cc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c([N+](=O)[O-])cc1OC ZINC000010213416 536532732 /nfs/dbraw/zinc/53/27/32/536532732.db2.gz OTFWZXSYYQLDIU-UHFFFAOYSA-N 0 0 435.458 2.794 50 5 IFBARN O=[N+]([O-])c1ccc(Nc2ccc(N3CCOCC3)cc2)c(S(=O)(=O)N2CCCC2)c1 ZINC000032667844 556417945 /nfs/dbraw/zinc/41/79/45/556417945.db2.gz ZKEVSSWULNPCQC-UHFFFAOYSA-N 0 0 432.502 2.960 50 5 IFBARN COc1ccc([C@@H](CNC(=O)CCNc2ccccc2[N+](=O)[O-])N2CCOCC2)cc1 ZINC000032900202 556528915 /nfs/dbraw/zinc/52/89/15/556528915.db2.gz OHGLCPSMUZAWKW-OAQYLSRUSA-N 0 0 428.489 2.595 50 5 IFBARN Cc1cc(C)c(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000001179787 556574068 /nfs/dbraw/zinc/57/40/68/556574068.db2.gz UJVXWVGJMHYDCE-QGZVFWFLSA-N 0 0 431.470 2.838 50 5 IFBARN N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 ZINC000100627168 556634952 /nfs/dbraw/zinc/63/49/52/556634952.db2.gz CAZSYYCIXUMFRX-UHFFFAOYSA-N 0 0 436.475 2.502 50 5 IFBARN CCOCCCn1c(=N)c(C(=O)NCc2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000016742602 556636667 /nfs/dbraw/zinc/63/66/67/556636667.db2.gz IVTFPKWXUFAZKT-UHFFFAOYSA-N 0 0 445.523 2.794 50 5 IFBARN CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000011757756 556651801 /nfs/dbraw/zinc/65/18/01/556651801.db2.gz WDGZACXKRXKABT-UHFFFAOYSA-N 0 0 448.526 2.590 50 5 IFBARN O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)CC1 ZINC000033009172 556656583 /nfs/dbraw/zinc/65/65/83/556656583.db2.gz TVVSQLABDMAQKS-UHFFFAOYSA-N 0 0 426.448 2.932 50 5 IFBARN Cn1c(=O)c([N+](=O)[O-])c(Nc2ccc([N+](=O)[O-])cc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21 ZINC000261492104 556666796 /nfs/dbraw/zinc/66/67/96/556666796.db2.gz MDEQZTKSQWMMQZ-UHFFFAOYSA-N 0 0 430.289 2.915 50 5 IFBARN COc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])c(OC)c1OC ZINC000024142881 556685416 /nfs/dbraw/zinc/68/54/16/556685416.db2.gz ABHZPTLABRPNNW-UHFFFAOYSA-N 0 0 449.504 2.875 50 5 IFBARN COc1ccc(C(O)=C2[C@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013563163 556697450 /nfs/dbraw/zinc/69/74/50/556697450.db2.gz KBQZNKGWZLRXRM-MPGHIAIKSA-N 0 0 439.346 2.707 50 5 IFBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000013590208 556700529 /nfs/dbraw/zinc/70/05/29/556700529.db2.gz KWUSZXZOCHIGJF-ZPBCLNFZSA-N 0 0 449.488 2.707 50 5 IFBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(F)cc3)N3N=CC=C[C@H]23)C1O ZINC000013752020 556724905 /nfs/dbraw/zinc/72/49/05/556724905.db2.gz DGYSWVQUMJOIOE-WTGUMLROSA-N 0 0 448.410 2.639 50 5 IFBARN COC(=O)[C@@](NNc1ccc([N+](=O)[O-])cc1)(NC(=O)c1ccc(F)cc1)C(F)(F)F ZINC000013800981 556741893 /nfs/dbraw/zinc/74/18/93/556741893.db2.gz HWDBEIZXRDLPRR-INIZCTEOSA-N 0 0 430.314 2.512 50 5 IFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1noc(C)c1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000013961375 557008594 /nfs/dbraw/zinc/00/85/94/557008594.db2.gz VENORTXQZCGONM-UHFFFAOYSA-N 0 0 430.377 2.922 50 5 IFBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(OCC)cc1 ZINC000017721285 557112285 /nfs/dbraw/zinc/11/22/85/557112285.db2.gz ZILLBURBGYJDHZ-QLYXXIJNSA-N 0 0 446.463 2.503 50 5 IFBARN Cc1cccc(COC(=O)C2CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)c1 ZINC000024713605 557124775 /nfs/dbraw/zinc/12/47/75/557124775.db2.gz YRMYKMJFHIVNSO-UHFFFAOYSA-N 0 0 433.486 2.510 50 5 IFBARN CCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100821185 557188165 /nfs/dbraw/zinc/18/81/65/557188165.db2.gz NGUNUBNMRNIQRQ-HNENSFHCSA-N 0 0 434.499 2.622 50 5 IFBARN COc1ccc(Cn2c(=N)c(C(=O)NC3CCCC3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101246559 557264682 /nfs/dbraw/zinc/26/46/82/557264682.db2.gz IGKMKLGKLIGPRR-UHFFFAOYSA-N 0 0 443.507 2.858 50 5 IFBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000000826757 557266397 /nfs/dbraw/zinc/26/63/97/557266397.db2.gz GZAKLGXDOJYMTQ-UHFFFAOYSA-N 0 0 439.877 2.830 50 5 IFBARN Cc1cccn2c1nc1c(cc(C(=O)NC3CCCCC3)c(=N)n1C[C@@H]1CCCO1)c2=O ZINC000100627409 557266703 /nfs/dbraw/zinc/26/67/03/557266703.db2.gz JAWFDSCRJHXQBB-KRWDZBQOSA-N 0 0 435.528 2.679 50 5 IFBARN Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3Cc3ccco3)c(=O)n2c1 ZINC000100677417 557269299 /nfs/dbraw/zinc/26/92/99/557269299.db2.gz SNXWDPLAXCMDSI-UHFFFAOYSA-N 0 0 429.436 2.601 50 5 IFBARN CCOC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCc2ccc(OC)cc2)c1=N ZINC000100752486 557276015 /nfs/dbraw/zinc/27/60/15/557276015.db2.gz SXGSWLGARODSRY-UHFFFAOYSA-N 0 0 432.480 2.865 50 5 IFBARN COCCCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101158535 557283883 /nfs/dbraw/zinc/28/38/83/557283883.db2.gz DLOXHXPESJXEMH-UHFFFAOYSA-N 0 0 445.523 2.712 50 5 IFBARN CC[NH+]1CCC(NC(=O)Cc2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000014523749 557339363 /nfs/dbraw/zinc/33/93/63/557339363.db2.gz NJEARRZRKDPTQP-UHFFFAOYSA-N 0 0 446.529 2.539 50 5 IFBARN O=C(c1ccc([N+](=O)[O-])s1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000033462865 557400171 /nfs/dbraw/zinc/40/01/71/557400171.db2.gz RNFRCQDJCBPMQI-UHFFFAOYSA-N 0 0 431.495 2.956 50 5 IFBARN CCOC(=O)[C@@H](C)Oc1cccc2c1ccn(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c2=O ZINC000012080554 557527909 /nfs/dbraw/zinc/52/79/09/557527909.db2.gz UJUOWBOILYZONZ-CQSZACIVSA-N 0 0 439.424 2.879 50 5 IFBARN C[C@@H](Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-])C(=O)NC(C)(C)C ZINC000109050655 557545624 /nfs/dbraw/zinc/54/56/24/557545624.db2.gz AZWLSAMKUVDWFF-QLFBSQMISA-N 0 0 440.566 2.977 50 5 IFBARN O=C(NC1CCCCC1)c1coc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000034678113 557840769 /nfs/dbraw/zinc/84/07/69/557840769.db2.gz QYUVEFDYRULXFO-UHFFFAOYSA-N 0 0 427.505 2.963 50 5 IFBARN COc1cccc(-n2c3ncn(Cc4ccc([N+](=O)[O-])cc4)c3c(=O)n(CC(C)C)c2=O)c1 ZINC000034693848 557848817 /nfs/dbraw/zinc/84/88/17/557848817.db2.gz QBGNEGNUYANNOR-UHFFFAOYSA-N 0 0 449.467 2.970 50 5 IFBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000000899747 557859778 /nfs/dbraw/zinc/85/97/78/557859778.db2.gz NOTICZPSDDGYOZ-UHFFFAOYSA-N 0 0 425.466 2.895 50 5 IFBARN COc1cc(CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc(OC)c1OC ZINC000003296163 562933915 /nfs/dbraw/zinc/93/39/15/562933915.db2.gz LJFGCYBPMAOXOD-UHFFFAOYSA-N 0 0 438.820 2.998 50 5 IFBARN CSCC[C@H](NC(=O)c1ccco1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003443921 562935881 /nfs/dbraw/zinc/93/58/81/562935881.db2.gz MOJCYRGQWXCGJX-HNNXBMFYSA-N 0 0 436.442 2.649 50 5 IFBARN C[C@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003442742 562935922 /nfs/dbraw/zinc/93/59/22/562935922.db2.gz OMOZPEAMILTTNE-ZDUSSCGKSA-N 0 0 437.449 2.924 50 5 IFBARN Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000009869145 562977672 /nfs/dbraw/zinc/97/76/72/562977672.db2.gz PKGRVTCULLKWER-UHFFFAOYSA-N 0 0 447.513 2.514 50 5 IFBARN CCOC(=O)C1=C(CNCc2ccc(F)cc2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012412640 562982020 /nfs/dbraw/zinc/98/20/20/562982020.db2.gz SVQMAALLNGJSOH-LJQANCHMSA-N 0 0 428.420 2.695 50 5 IFBARN O=C(COC(=O)CNC(=O)c1cccs1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013100958 562984422 /nfs/dbraw/zinc/98/44/22/562984422.db2.gz JQDSMXCQASYTLY-UHFFFAOYSA-N 0 0 431.348 2.587 50 5 IFBARN Cn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c1c1ccccc1[nH]c2=O ZINC000015953291 563020391 /nfs/dbraw/zinc/02/03/91/563020391.db2.gz YYEIWOVVAJAFOW-UHFFFAOYSA-N 0 0 431.452 2.890 50 5 IFBARN COc1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000018933438 568626934 /nfs/dbraw/zinc/62/69/34/568626934.db2.gz AMTDKFYHUMCCHB-UHFFFAOYSA-N 0 0 432.864 2.653 50 5 IFBARN COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@+]1(C)[O-] ZINC000247964836 568632439 /nfs/dbraw/zinc/63/24/39/568632439.db2.gz HFGDOEGDRDVXPX-STSQHVNTSA-N 0 0 429.425 2.894 50 5 IFBARN COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OC)c([N+](=O)[O-])c1 ZINC000000940589 568641467 /nfs/dbraw/zinc/64/14/67/568641467.db2.gz NSDIHGQSDXHSFP-GOSISDBHSA-N 0 0 437.416 2.526 50 5 IFBARN COC(=O)c1c(C)c(C)sc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C ZINC000000995994 568648256 /nfs/dbraw/zinc/64/82/56/568648256.db2.gz WSQWJZLORFWSSR-UHFFFAOYSA-N 0 0 431.268 2.966 50 5 IFBARN O=C(c1cccnc1-n1cncn1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000025343854 568654348 /nfs/dbraw/zinc/65/43/48/568654348.db2.gz MOTHNPXXTQUUGG-UHFFFAOYSA-N 0 0 447.377 2.552 50 5 IFBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1nc2ccc(Br)cc2c(=O)o1 ZINC000001126621 568659399 /nfs/dbraw/zinc/65/93/99/568659399.db2.gz FLRHLALAFYOUGF-UHFFFAOYSA-N 0 0 430.170 2.655 50 5 IFBARN COc1ccc(CNC(=O)CSc2nnc(Cc3ccccc3)n2C)cc1[N+](=O)[O-] ZINC000001124032 568660123 /nfs/dbraw/zinc/66/01/23/568660123.db2.gz RBGMUBDDEMBMOI-UHFFFAOYSA-N 0 0 427.486 2.731 50 5 IFBARN Cn1cnnc1Sc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000025462804 568660244 /nfs/dbraw/zinc/66/02/44/568660244.db2.gz JCDDXGRKUHNJIF-UHFFFAOYSA-N 0 0 438.513 2.833 50 5 IFBARN O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2OC(F)F)ccc1N1CCC(O)CC1 ZINC000015173041 568731924 /nfs/dbraw/zinc/73/19/24/568731924.db2.gz GCSMMLBBTCKIOZ-UHFFFAOYSA-N 0 0 443.428 2.958 50 5 IFBARN O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(C(F)(F)F)c1 ZINC000005942103 568739006 /nfs/dbraw/zinc/73/90/06/568739006.db2.gz OPOUWGWOUABKBP-UHFFFAOYSA-N 0 0 434.352 2.912 50 5 IFBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000025830474 568784467 /nfs/dbraw/zinc/78/44/67/568784467.db2.gz XRNPKUBRZDLVPY-HOCLYGCPSA-N 0 0 425.441 2.939 50 5 IFBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000025830468 568784507 /nfs/dbraw/zinc/78/45/07/568784507.db2.gz XRNPKUBRZDLVPY-ZBFHGGJFSA-N 0 0 425.441 2.939 50 5 IFBARN N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 ZINC000016730409 568792311 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C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000013141007 569311808 /nfs/dbraw/zinc/31/18/08/569311808.db2.gz VAWJKIUPPUYFSI-HNNXBMFYSA-N 0 0 433.486 2.636 50 5 IFBARN O=C(Nc1ccc(F)cc1)c1nnc(Cn2nnc(-c3cccc([N+](=O)[O-])c3)n2)s1 ZINC000078876844 569319874 /nfs/dbraw/zinc/31/98/74/569319874.db2.gz PQQQURACWCHLEO-UHFFFAOYSA-N 0 0 426.393 2.540 50 5 IFBARN CCOc1ccc(NC(=O)CSc2nnc(CCn3cc([N+](=O)[O-])cn3)n2CC)cc1 ZINC000019643438 569324882 /nfs/dbraw/zinc/32/48/82/569324882.db2.gz WGDVFKOMLGWXEH-UHFFFAOYSA-N 0 0 445.505 2.775 50 5 IFBARN COc1ccc(CN2CCN(c3c4ccccc4n(C)c(=O)c3[N+](=O)[O-])CC2)cc1F ZINC000020057800 569332756 /nfs/dbraw/zinc/33/27/56/569332756.db2.gz BFIXWKJLBBHCIL-UHFFFAOYSA-N 0 0 426.448 2.917 50 5 IFBARN CCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000020152931 569353435 /nfs/dbraw/zinc/35/34/35/569353435.db2.gz KZWPQGAEEZRXMJ-UHFFFAOYSA-N 0 0 438.484 2.816 50 5 IFBARN COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)c2c1 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IFBARN O=[N+]([O-])c1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000002857877 569423483 /nfs/dbraw/zinc/42/34/83/569423483.db2.gz HFWWSHYBEWOZJL-UHFFFAOYSA-N 0 0 440.934 2.952 50 5 IFBARN COc1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1Cl ZINC000002872097 569423706 /nfs/dbraw/zinc/42/37/06/569423706.db2.gz HGTIBNZVYKLBSX-UHFFFAOYSA-N 0 0 443.865 2.670 50 5 IFBARN COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000002883147 569424076 /nfs/dbraw/zinc/42/40/76/569424076.db2.gz CTFMJKHZPOJLQT-UHFFFAOYSA-N 0 0 433.486 2.951 50 5 IFBARN Cn1ccnc1[C@@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000029081141 569426150 /nfs/dbraw/zinc/42/61/50/569426150.db2.gz NLAYRDVASOUJJZ-FQEVSTJZSA-N 0 0 439.447 2.823 50 5 IFBARN C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000029888642 569437171 /nfs/dbraw/zinc/43/71/71/569437171.db2.gz ZEEQPDSVCXEXMB-LLVKDONJSA-N 0 0 443.403 2.870 50 5 IFBARN C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000029888645 569437180 /nfs/dbraw/zinc/43/71/80/569437180.db2.gz ZEEQPDSVCXEXMB-NSHDSACASA-N 0 0 443.403 2.870 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003237425 569442495 /nfs/dbraw/zinc/44/24/95/569442495.db2.gz HXMSAFQSNFJZFO-LLVKDONJSA-N 0 0 434.401 2.813 50 5 IFBARN CCCn1nc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccccc2c1=O ZINC000003289676 569444215 /nfs/dbraw/zinc/44/42/15/569444215.db2.gz GAKGWERRVHEMJI-UHFFFAOYSA-N 0 0 440.412 2.519 50 5 IFBARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)CC2 ZINC000058167973 569449251 /nfs/dbraw/zinc/44/92/51/569449251.db2.gz VAUHDJWAVFFEEK-DEOSSOPVSA-N 0 0 449.463 2.948 50 5 IFBARN COc1cc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c([N+](=O)[O-])cc1OC ZINC000003498266 569452656 /nfs/dbraw/zinc/45/26/56/569452656.db2.gz LXRIFDOTCJLZCP-UHFFFAOYSA-N 0 0 440.416 2.788 50 5 IFBARN O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1 ZINC000008449308 569464512 /nfs/dbraw/zinc/46/45/12/569464512.db2.gz JFUZCHZXTWGALT-RWFYYTQISA-N 0 0 446.415 2.946 50 5 IFBARN CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000008442860 569464675 /nfs/dbraw/zinc/46/46/75/569464675.db2.gz OOGANFKHBATHCR-INIZCTEOSA-N 0 0 431.470 2.628 50 5 IFBARN O=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000008705881 569470429 /nfs/dbraw/zinc/47/04/29/569470429.db2.gz OCMXLCABIPXVMQ-HXUWFJFHSA-N 0 0 441.465 2.859 50 5 IFBARN O=C(COc1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008917343 569485957 /nfs/dbraw/zinc/48/59/57/569485957.db2.gz RQAZXKFVJUWVBV-KRWDZBQOSA-N 0 0 438.889 2.843 50 5 IFBARN O=C([C@@H]1CC(=O)N(c2ccccc2)C1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000040079529 569486345 /nfs/dbraw/zinc/48/63/45/569486345.db2.gz LCAAQCZSNDLHOF-OAHLLOKOSA-N 0 0 428.876 2.950 50 5 IFBARN CCN(CC)c1ccc(CNC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cn1 ZINC000040118603 569489296 /nfs/dbraw/zinc/48/92/96/569489296.db2.gz LBLKUENZMZIVKB-UHFFFAOYSA-N 0 0 436.472 2.620 50 5 IFBARN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1cccc(Cn2nc(C)cc2C)c1 ZINC000040139342 569490903 /nfs/dbraw/zinc/49/09/03/569490903.db2.gz BLEFLZJXPITZKO-UHFFFAOYSA-N 0 0 430.486 2.944 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(C)cc3)N3CCC[C@@H]23)C1O ZINC000245329136 569503436 /nfs/dbraw/zinc/50/34/36/569503436.db2.gz XRFUZDGZJQPXTQ-LRGNLBRXSA-N 0 0 449.463 2.747 50 5 IFBARN CSCC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000009127487 569505212 /nfs/dbraw/zinc/50/52/12/569505212.db2.gz ALFKCLKYMKJLKU-CQSZACIVSA-N 0 0 435.458 2.530 50 5 IFBARN CCc1ccc(CN(C(=O)COc2ccccc2[N+](=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009185432 569510105 /nfs/dbraw/zinc/51/01/05/569510105.db2.gz XSCXNOBTKZPOEL-SFHVURJKSA-N 0 0 432.498 2.752 50 5 IFBARN O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 ZINC000009233690 569513907 /nfs/dbraw/zinc/51/39/07/569513907.db2.gz BZJHOJGTMRZEGG-KRWDZBQOSA-N 0 0 438.889 2.843 50 5 IFBARN Cc1ccc(-n2c(-c3ccc([N+](=O)[O-])cc3)cn3c4c(nc32)n(C)c(=O)n(C)c4=O)cc1 ZINC000009313373 569521931 /nfs/dbraw/zinc/52/19/31/569521931.db2.gz HHJXBXNLTQDENH-UHFFFAOYSA-N 0 0 430.424 2.559 50 5 IFBARN O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000009329925 569523014 /nfs/dbraw/zinc/52/30/14/569523014.db2.gz BZJHOJGTMRZEGG-QGZVFWFLSA-N 0 0 438.889 2.843 50 5 IFBARN Cn1c2ccccc2nc1-c1c(N)n(Cc2ccccc2)c2c1c([N+](=O)[O-])nn(C)c2=O ZINC000009335457 569523341 /nfs/dbraw/zinc/52/33/41/569523341.db2.gz AVMPCPADKIWLEH-UHFFFAOYSA-N 0 0 429.440 2.827 50 5 IFBARN Cn1c(=O)c2cc(-c3nc4ccccc4[nH]3)c(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O ZINC000009338071 569523657 /nfs/dbraw/zinc/52/36/57/569523657.db2.gz FSLZFSDTEDMVIH-UHFFFAOYSA-N 0 0 428.408 2.751 50 5 IFBARN CCc1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009350559 569524826 /nfs/dbraw/zinc/52/48/26/569524826.db2.gz UBCLOLQGYMGNPS-LJQANCHMSA-N 0 0 432.498 2.752 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000009372930 569526890 /nfs/dbraw/zinc/52/68/90/569526890.db2.gz CRYBRGCBKHCHON-ZBFHGGJFSA-N 0 0 441.440 2.522 50 5 IFBARN CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009381057 569528131 /nfs/dbraw/zinc/52/81/31/569528131.db2.gz KNGYOIIEDMDQAP-UHFFFAOYSA-N 0 0 448.526 2.590 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1 ZINC000009403493 569529464 /nfs/dbraw/zinc/52/94/64/569529464.db2.gz WKSCDZZUMRFTFC-UHFFFAOYSA-N 0 0 448.428 2.744 50 5 IFBARN Cc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1 ZINC000009403518 569529479 /nfs/dbraw/zinc/52/94/79/569529479.db2.gz GLYQFCSACXADQI-SNVBAGLBSA-N 0 0 425.850 2.918 50 5 IFBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccccc1Cl ZINC000009414127 569531944 /nfs/dbraw/zinc/53/19/44/569531944.db2.gz NHSHOIPVTKHSAE-PLRJNAJWSA-N 0 0 436.855 2.757 50 5 IFBARN O=C(Cn1cc([N+](=O)[O-])ccc1=O)Nc1ccc(Br)cc1Br ZINC000009465686 569538039 /nfs/dbraw/zinc/53/80/39/569538039.db2.gz KXUKGSMBYHLDDU-UHFFFAOYSA-N 0 0 431.040 2.920 50 5 IFBARN O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1cccc([N+](=O)[O-])c1 ZINC000009518627 569544171 /nfs/dbraw/zinc/54/41/71/569544171.db2.gz PVBPILXONKSZQG-UHFFFAOYSA-N 0 0 449.395 2.917 50 5 IFBARN CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])CC2=O)cc1 ZINC000009545883 569546180 /nfs/dbraw/zinc/54/61/80/569546180.db2.gz MIVJGTAIIBHQOU-CQSZACIVSA-N 0 0 429.404 2.831 50 5 IFBARN O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2csc3nc(-c4cccs4)nn23)c1 ZINC000009569559 569547588 /nfs/dbraw/zinc/54/75/88/569547588.db2.gz FWUMKDLLPOVABY-UHFFFAOYSA-N 0 0 435.512 2.949 50 5 IFBARN CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000009594290 569550568 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/nfs/dbraw/zinc/49/05/22/569490522.db2.gz PHQDTZHILTUAIN-CQSZACIVSA-N 0 0 428.420 2.865 50 5 IFBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCC[C@H](C4OCCO4)C3)c([N+](=O)[O-])c2)C1 ZINC000069221941 569497535 /nfs/dbraw/zinc/49/75/35/569497535.db2.gz UECKCFOCOPIALP-CVEARBPZSA-N 0 0 439.534 2.605 50 5 IFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(C)cc3)N3CCC[C@@H]23)C1O ZINC000245329129 569503459 /nfs/dbraw/zinc/50/34/59/569503459.db2.gz XRFUZDGZJQPXTQ-FIRPJDEBSA-N 0 0 449.463 2.747 50 5 IFBARN CCc1ccc2c(COC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc(=O)oc2c1 ZINC000009125941 569504734 /nfs/dbraw/zinc/50/47/34/569504734.db2.gz TZZXMLPSJJMKGP-UHFFFAOYSA-N 0 0 436.376 2.603 50 5 IFBARN CSCC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000009127488 569505192 /nfs/dbraw/zinc/50/51/92/569505192.db2.gz ALFKCLKYMKJLKU-AWEZNQCLSA-N 0 0 435.458 2.530 50 5 IFBARN COc1ccccc1N1C[C@H](C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)CC1=O ZINC000009128454 569505411 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CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(Cl)cc1 ZINC000009634418 569554437 /nfs/dbraw/zinc/55/44/37/569554437.db2.gz DCWHXWOYFIITOG-PLRJNAJWSA-N 0 0 436.855 2.757 50 5 IFBARN CCc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)cc1 ZINC000009663367 569557200 /nfs/dbraw/zinc/55/72/00/569557200.db2.gz UNFLXUQOQCPFDD-UHFFFAOYSA-N 0 0 442.457 2.627 50 5 IFBARN CC(=O)N(C)[C@@H](c1nnnn1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009762206 569566462 /nfs/dbraw/zinc/56/64/62/569566462.db2.gz CUBNSCXNYLQYKX-MRXNPFEDSA-N 0 0 431.250 2.901 50 5 IFBARN CSc1cccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000010272629 569580177 /nfs/dbraw/zinc/58/01/77/569580177.db2.gz KLITXINRIQOBQE-QZTJIDSGSA-N 0 0 433.511 2.925 50 5 IFBARN Cc1ccc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1-n1cccc1 ZINC000010306157 569580665 /nfs/dbraw/zinc/58/06/65/569580665.db2.gz LWHSKXAADXCIOI-UHFFFAOYSA-N 0 0 442.497 2.939 50 5 IFBARN O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009562917 132233547 /nfs/dbraw/zinc/23/35/47/132233547.db2.gz GEPRPDIAQSFICQ-UHFFFAOYSA-N 0 0 437.905 2.761 50 5 IFBARN Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccccc2)CC1 ZINC000004787977 132274256 /nfs/dbraw/zinc/27/42/56/132274256.db2.gz QUZRSLHMKWVGIG-UHFFFAOYSA-N 0 0 436.310 2.991 50 5 IFBARN Cc1ccc(C)c(N2CCN(c3cc(NCCCO)c([N+](=O)[O-])c4nonc43)CC2)c1 ZINC000008662287 132289481 /nfs/dbraw/zinc/28/94/81/132289481.db2.gz DBHLXAYIUBWAMU-UHFFFAOYSA-N 0 0 426.477 2.869 50 5 IFBARN Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-] ZINC000009224214 132309680 /nfs/dbraw/zinc/30/96/80/132309680.db2.gz DMUWTUJWXJPDHX-UHFFFAOYSA-N 0 0 440.485 2.963 50 5 IFBARN CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 ZINC000009720425 132327526 /nfs/dbraw/zinc/32/75/26/132327526.db2.gz YYOGVCIKSJGZJY-UHFFFAOYSA-N 0 0 430.530 2.629 50 5 IFBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009720453 132327536 /nfs/dbraw/zinc/32/75/36/132327536.db2.gz RGVDHZBTQPXQOI-MRXNPFEDSA-N 0 0 433.534 2.696 50 5 IFBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1OC ZINC000009892001 132330956 /nfs/dbraw/zinc/33/09/56/132330956.db2.gz IJUSDTQELWQTIE-UHFFFAOYSA-N 0 0 441.893 2.776 50 5 IFBARN CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c[nH]c4ccc([N+](=O)[O-])cc43)CC2)cc1 ZINC000020491946 518350961 /nfs/dbraw/zinc/35/09/61/518350961.db2.gz SFRVXZTZPXDKHD-UHFFFAOYSA-N 0 0 428.470 2.790 50 5 IFBARN CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C(=O)c3ccco3)C[C@H]12 ZINC000035894706 519659552 /nfs/dbraw/zinc/65/95/52/519659552.db2.gz QRBWBIHLIXDOMJ-UYAOXDASSA-N 0 0 440.500 2.853 50 5 IFBARN CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3[N+](=O)[O-])co2)s1 ZINC000015391423 519753929 /nfs/dbraw/zinc/75/39/29/519753929.db2.gz ZMYBZVVWAZEEAN-UHFFFAOYSA-N 0 0 448.438 2.869 50 5 IFBARN CC(=O)Oc1c([C@@H]2OC(c3ccncc3)=NN2C(C)=O)cc(Br)cc1[N+](=O)[O-] ZINC000021091313 519758520 /nfs/dbraw/zinc/75/85/20/519758520.db2.gz WHAIQOIZHAWMAD-KRWDZBQOSA-N 0 0 449.217 2.917 50 5 IFBARN CC(=O)Oc1ccc([C@H]2OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1OC(C)=O ZINC000021091552 519759606 /nfs/dbraw/zinc/75/96/06/519759606.db2.gz JEXMIHUKRHJXGS-HXUWFJFHSA-N 0 0 427.369 2.685 50 5 IFBARN CCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccccc1 ZINC000012583899 520541436 /nfs/dbraw/zinc/54/14/36/520541436.db2.gz NGNDWWMLCUJZTG-HNNXBMFYSA-N 0 0 434.408 2.503 50 5 IFBARN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1OC ZINC000012262482 520787451 /nfs/dbraw/zinc/78/74/51/520787451.db2.gz KTKOFCGMPQGOEX-UHFFFAOYSA-N 0 0 435.458 2.794 50 5 IFBARN CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1S(=O)(=O)N(C)C ZINC000021633689 520923872 /nfs/dbraw/zinc/92/38/72/520923872.db2.gz OCUFAZSBWOFQQR-UHFFFAOYSA-N 0 0 434.518 2.621 50 5 IFBARN COC(=O)c1cc(C(=O)N[C@H](CCSC)c2nnc3ccccn32)cc([N+](=O)[O-])c1 ZINC000012885681 521812195 /nfs/dbraw/zinc/81/21/95/521812195.db2.gz 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COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003237424 569442541 /nfs/dbraw/zinc/44/25/41/569442541.db2.gz HXMSAFQSNFJZFO-NSHDSACASA-N 0 0 434.401 2.813 50 5 IFBARN CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000058006250 569444674 /nfs/dbraw/zinc/44/46/74/569444674.db2.gz MRZRKKPBZUNNDY-UHFFFAOYSA-N 0 0 441.893 2.500 50 5 IFBARN O=C(Nc1cccc(OCCn2cccn2)c1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000058015457 569444986 /nfs/dbraw/zinc/44/49/86/569444986.db2.gz DLXOSLAJHZZRSO-UHFFFAOYSA-N 0 0 437.460 2.619 50 5 IFBARN CS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Br)s2)cc1[N+](=O)[O-] ZINC000003325192 569446136 /nfs/dbraw/zinc/44/61/36/569446136.db2.gz PBXDADKNHLMWDU-UHFFFAOYSA-N 0 0 448.272 2.862 50 5 IFBARN CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc2)C1 ZINC000058106509 569447493 /nfs/dbraw/zinc/44/74/93/569447493.db2.gz RDWXYQLMFLPTTN-OAHLLOKOSA-N 0 0 433.486 2.789 50 5 IFBARN CCOC(=O)C1=C(C)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3)sc2=N[C@@H]1c1ccccc1 ZINC000031934193 569458450 /nfs/dbraw/zinc/45/84/50/569458450.db2.gz HUSRKJFHMLINOV-ITICKHJUSA-N 0 0 449.488 2.815 50 5 IFBARN CCOC(=O)C1=C(C)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3)sc2=N[C@H]1c1ccccc1 ZINC000031934194 569458482 /nfs/dbraw/zinc/45/84/82/569458482.db2.gz HUSRKJFHMLINOV-ZPBCLNFZSA-N 0 0 449.488 2.815 50 5 IFBARN CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)CN1CCN(C)CC1 ZINC000008453940 569464984 /nfs/dbraw/zinc/46/49/84/569464984.db2.gz ASMYLSDEKGWOGT-UHFFFAOYSA-N 0 0 432.502 2.686 50 5 IFBARN CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000008647891 569469553 /nfs/dbraw/zinc/46/95/53/569469553.db2.gz NFEOWAXABGMSGZ-UHFFFAOYSA-N 0 0 446.407 2.962 50 5 IFBARN Cc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)c1[N+](=O)[O-] ZINC000008856727 569479798 /nfs/dbraw/zinc/47/97/98/569479798.db2.gz SMMUADHWLNFBDK-UHFFFAOYSA-N 0 0 433.388 2.520 50 5 IFBARN Cc1c[nH]c(=O)n1-c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000039564086 569481779 /nfs/dbraw/zinc/48/17/79/569481779.db2.gz QJAUUCPESXXSBI-UHFFFAOYSA-N 0 0 430.804 2.831 50 5 IFBARN C[C@@H](Oc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C(F)(F)F ZINC000040042808 569483532 /nfs/dbraw/zinc/48/35/32/569483532.db2.gz DCVFZRATZUIRNX-SECBINFHSA-N 0 0 433.364 2.667 50 5 IFBARN COCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008914614 569485425 /nfs/dbraw/zinc/48/54/25/569485425.db2.gz LFKRBQJSPBHLHO-OFNKIYASSA-N 0 0 448.479 2.798 50 5 IFBARN O=c1c([N+](=O)[O-])c(NC[C@H](c2ccccc2Cl)N2CCOCC2)nc2ccccn12 ZINC000040083093 569486681 /nfs/dbraw/zinc/48/66/81/569486681.db2.gz GFTNDACVZDKBRC-MRXNPFEDSA-N 0 0 429.864 2.742 50 5 IFBARN CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C ZINC000008922377 569486929 /nfs/dbraw/zinc/48/69/29/569486929.db2.gz BSUOVGJYRNTLOU-UHFFFAOYSA-N 0 0 449.485 2.789 50 5 IFBARN Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3)cn2)n1 ZINC000040090341 569487423 /nfs/dbraw/zinc/48/74/23/569487423.db2.gz UHONQBRCFILLJK-AWEZNQCLSA-N 0 0 438.419 2.923 50 5 IFBARN O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000040150125 569493120 /nfs/dbraw/zinc/49/31/20/569493120.db2.gz NMAFRTQLGTWZTG-UHFFFAOYSA-N 0 0 438.528 2.960 50 5 IFBARN Cc1noc(C)c1S(=O)(=O)N1CCCN(c2ccc3ncccc3c2[N+](=O)[O-])CC1 ZINC000040153494 569493593 /nfs/dbraw/zinc/49/35/93/569493593.db2.gz NTNDOHLTMLDTMX-UHFFFAOYSA-N 0 0 431.474 2.649 50 5 IFBARN C[C@H](OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000245228176 569499726 /nfs/dbraw/zinc/49/97/26/569499726.db2.gz IYXQKNVLLSQGHI-TYNCELHUSA-N 0 0 425.869 2.605 50 5 IFBARN CCc1nnc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)s1 ZINC000009240875 569514644 /nfs/dbraw/zinc/51/46/44/569514644.db2.gz AASFDONMKSOBCX-UHFFFAOYSA-N 0 0 442.486 2.844 50 5 IFBARN CC(C)Cn1nnnc1Sc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC000009336306 569523417 /nfs/dbraw/zinc/52/34/17/569523417.db2.gz XLTXLSCZXAWFCV-UHFFFAOYSA-N 0 0 440.551 2.953 50 5 IFBARN O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009356613 569525566 /nfs/dbraw/zinc/52/55/66/569525566.db2.gz FZBYWHNXSWVCDM-QGZVFWFLSA-N 0 0 438.889 2.843 50 5 IFBARN O=[N+]([O-])c1ccccc1S(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009403890 569529570 /nfs/dbraw/zinc/52/95/70/569529570.db2.gz BNAZCYDPPQVSGV-UHFFFAOYSA-N 0 0 434.352 2.912 50 5 IFBARN CCCCn1c2nc(COC(=O)c3ccc(C)c([N+](=O)[O-])c3)n(CCC)c2c(=O)[nH]c1=O ZINC000009507051 569541886 /nfs/dbraw/zinc/54/18/86/569541886.db2.gz VJAIQZARMXPCDO-UHFFFAOYSA-N 0 0 443.460 2.670 50 5 IFBARN Cc1cccc(-n2nc3c(c2NC(=O)Cc2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)c1 ZINC000009518015 569543877 /nfs/dbraw/zinc/54/38/77/569543877.db2.gz PNYJBXHHBKEQJH-UHFFFAOYSA-N 0 0 426.454 2.699 50 5 IFBARN COC(=O)c1ccc(CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)o2)o1 ZINC000009518651 569544140 /nfs/dbraw/zinc/54/41/40/569544140.db2.gz BINZTDAQBIEXKE-UHFFFAOYSA-N 0 0 432.414 2.888 50 5 IFBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009545486 569546167 /nfs/dbraw/zinc/54/61/67/569546167.db2.gz KKEROCAPPPVHBI-UHFFFAOYSA-N 0 0 425.413 2.912 50 5 IFBARN COC[C@@H](C)NS(=O)(=O)c1ccc(Nc2cc(OC)ccc2OC)c([N+](=O)[O-])c1 ZINC000009586068 569549621 /nfs/dbraw/zinc/54/96/21/569549621.db2.gz VYEGDYUESUDVNF-GFCCVEGCSA-N 0 0 425.463 2.669 50 5 IFBARN CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1 ZINC000009638942 569555067 /nfs/dbraw/zinc/55/50/67/569555067.db2.gz MQXHFZOLSNYHCK-VMPITWQZSA-N 0 0 444.469 2.922 50 5 IFBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc32)c([N+](=O)[O-])c1 ZINC000009662673 569557128 /nfs/dbraw/zinc/55/71/28/569557128.db2.gz IOELGLNPLKSYMC-UHFFFAOYSA-N 0 0 433.486 2.593 50 5 IFBARN C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009963749 569575876 /nfs/dbraw/zinc/57/58/76/569575876.db2.gz WBSPOHBFCIZPOW-SNVBAGLBSA-N 0 0 426.834 2.836 50 5 IFBARN CSc1cccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000010272627 569580198 /nfs/dbraw/zinc/58/01/98/569580198.db2.gz KLITXINRIQOBQE-ROUUACIJSA-N 0 0 433.511 2.925 50 5 IFBARN COC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])c1 ZINC000100923117 569588172 /nfs/dbraw/zinc/58/81/72/569588172.db2.gz OJKCKBQITRNELR-UHFFFAOYSA-N 0 0 431.361 2.524 50 5 IFBARN