smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(I)c3)C2=O)cc1 ZINC000001407317 194116049 /nfs/dbraw/zinc/11/60/49/194116049.db2.gz QNVCBDTWYPAENZ-XNTDXEJSSA-N -1 0 492.269 3.365 50 10 JGCARM CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001748977 194134134 /nfs/dbraw/zinc/13/41/34/194134134.db2.gz FMNMDSIAWIAMIN-IBPBOOLHSA-N -1 0 455.355 3.472 50 10 JGCARM COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc(OC)c1OC ZINC000001767116 194135335 /nfs/dbraw/zinc/13/53/35/194135335.db2.gz OVCXPCJGAOXUKL-RQZCQDPDSA-N -1 0 488.543 3.251 50 10 JGCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)NCCOC)c4ccccc34)C2=O)cc1 ZINC000002993308 194197278 /nfs/dbraw/zinc/19/72/78/194197278.db2.gz QTVRWXXJMIOFTC-KGENOOAVSA-N -1 0 490.516 3.309 50 10 JGCARM O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2c([O-])c(Cl)cc(Cl)c2O)CC1 ZINC000012852501 195155198 /nfs/dbraw/zinc/15/51/98/195155198.db2.gz AIFLHTXLNORYAQ-UHFFFAOYSA-N -1 0 489.377 3.072 50 10 JGCARM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000016671488 520634967 /nfs/dbraw/zinc/63/49/67/520634967.db2.gz KBGZYKXDXKOLSY-MFOYZWKCSA-N -1 0 488.499 3.499 50 10 JGCARM COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)[N-]C(=O)N(c3ccccc3C)C1=O)OCO2 ZINC000033685765 521885495 /nfs/dbraw/zinc/88/54/95/521885495.db2.gz XHLNFGQJSROEDP-LDADJPATSA-N -1 0 479.489 3.260 50 10 biogenic JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1OC ZINC000001206226 521961561 /nfs/dbraw/zinc/96/15/61/521961561.db2.gz URJPVPFFDLBRQW-RIYZIHGNSA-N -1 0 475.295 3.450 50 10 JGCARM COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc(OC)c1OC ZINC000033145644 521973210 /nfs/dbraw/zinc/97/32/10/521973210.db2.gz KVBVGJYGNKNLLL-YVLHZVERSA-N -1 0 488.543 3.251 50 10 biogenic JGCARM COc1cc(Br)cc(/C=C2\C(=O)[N-]N(c3cccc(Br)c3)C2=O)c1O ZINC000009833675 522024250 /nfs/dbraw/zinc/02/42/50/522024250.db2.gz ROCSAKAXVUYFDF-AWNIVKPZSA-N -1 0 468.101 3.387 50 10 JGCARM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2cccc3ccccc32)C1=O ZINC000020357409 523592322 /nfs/dbraw/zinc/59/23/22/523592322.db2.gz IBYAIFGVQKACKH-GFCAVMEOSA-N -1 0 498.564 3.327 50 10 JGCARM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2cccc3ccccc32)C1=O ZINC000020357410 523908400 /nfs/dbraw/zinc/90/84/00/523908400.db2.gz IBYAIFGVQKACKH-QDUHJBTASA-N -1 0 498.564 3.327 50 10 JGCARM Cc1oc2c(ccc([O-])c2CN2CCN(CCO)CC2)c(=O)c1-c1ccc(Br)cc1 ZINC000020436958 526779504 /nfs/dbraw/zinc/77/95/04/526779504.db2.gz MEITZZGMFOAXBO-UHFFFAOYSA-N -1 0 473.367 3.346 50 10 JGCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(I)o1 ZINC000001198657 527054947 /nfs/dbraw/zinc/05/49/47/527054947.db2.gz UZLQMTQEYWGCCO-YRNVUSSQSA-N -1 0 458.664 3.369 50 10 JGCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c(NCC(C)C)nc12 ZINC000002253721 554117200 /nfs/dbraw/zinc/11/72/00/554117200.db2.gz MKSSGKDJULXSCW-GDNBJRDFSA-N -1 0 460.581 3.137 50 10 JGCARM CCC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)[nH]c2ccccc21 ZINC000002427634 554202725 /nfs/dbraw/zinc/20/27/25/554202725.db2.gz HIGVRFZPACLGNT-RGEXLXHISA-N -1 0 460.559 3.376 50 10 JGCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(N(C)Cc3ccccc3)nc12 ZINC000002508684 554231215 /nfs/dbraw/zinc/23/12/15/554231215.db2.gz WMRUGSVSYCIXGB-AQTBWJFISA-N -1 0 494.598 3.315 50 10 JGCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(I)o1 ZINC000006997568 554563163 /nfs/dbraw/zinc/56/31/63/554563163.db2.gz UZLQMTQEYWGCCO-XFFZJAGNSA-N -1 0 458.664 3.369 50 10 JGCARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1cc(Br)ccc1O ZINC000008435021 554586932 /nfs/dbraw/zinc/58/69/32/554586932.db2.gz DQAOTSSEVUNJJB-JYRVWZFOSA-N -1 0 485.075 3.221 50 10 JGCARM COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000008819387 554704501 /nfs/dbraw/zinc/70/45/01/554704501.db2.gz FNJCYTQJCQRCQS-MFOYZWKCSA-N -1 0 458.517 3.242 50 10 JGCARM COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(O)c(C(=O)[O-])c2)C1=O ZINC000008819356 554704537 /nfs/dbraw/zinc/70/45/37/554704537.db2.gz OMVNBXVFPFRQJB-YVLHZVERSA-N -1 0 458.517 3.329 50 10 JGCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3cccc(-c4ccc(CO)o4)c3)C2=O)cc1OC ZINC000008992367 554853322 /nfs/dbraw/zinc/85/33/22/554853322.db2.gz FRGZWCMVEYXFBB-XSFVSMFZSA-N -1 0 491.500 3.073 50 10 JGCARM Cc1cc(-c2csc(NC(=O)CCn3[n-]c(=O)ccc3=O)n2)c(C)n1-c1ccc(F)cc1 ZINC000009223274 554993559 /nfs/dbraw/zinc/99/35/59/554993559.db2.gz JTBMNCDHEZMHGY-UHFFFAOYSA-N -1 0 453.499 3.236 50 10 JGCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009310625 555086563 /nfs/dbraw/zinc/08/65/63/555086563.db2.gz MLJXMLFZWXYHAN-HMAPJEAMSA-N -1 0 495.491 3.466 50 10 JGCARM CCCCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C1=O ZINC000009335025 555102503 /nfs/dbraw/zinc/10/25/03/555102503.db2.gz NNHHKMFAHHOJMF-STZFKDTASA-N -1 0 465.506 3.495 50 10 JGCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000013546432 555490009 /nfs/dbraw/zinc/49/00/09/555490009.db2.gz ZPJVCGCFJQVACQ-DJKKODMXSA-N -1 0 474.429 3.397 50 10 JGCARM COc1ccc(N2CCN(C(=O)Cc3csc([N-]S(=O)(=O)c4ccc(C)cc4)n3)CC2)cc1 ZINC000009828558 555526365 /nfs/dbraw/zinc/52/63/65/555526365.db2.gz NLFAWIFLKMWYOM-UHFFFAOYSA-N -1 0 486.619 3.152 50 10 JGCARM COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000015013089 555854676 /nfs/dbraw/zinc/85/46/76/555854676.db2.gz YXJTWAQSDLMDRK-MFOYZWKCSA-N -1 0 451.866 3.443 50 10 JGCARM Cc1cccc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)c1 ZINC000015722985 555958064 /nfs/dbraw/zinc/95/80/64/555958064.db2.gz YSRZXFCROLBQOM-QNGOZBTKSA-N -1 0 476.514 3.375 50 10 JGCARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1 ZINC000023385508 556050846 /nfs/dbraw/zinc/05/08/46/556050846.db2.gz KYBWGJHRDVICCY-INIZCTEOSA-N -1 0 477.608 3.295 50 10 JGCARM O=C(c1cccs1)N1CCN(Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023956324 556105204 /nfs/dbraw/zinc/10/52/04/556105204.db2.gz JULIEXUJKOQJNG-UHFFFAOYSA-N -1 0 465.575 3.037 50 10 JGCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(Sc3ccccc3)nc12 ZINC000016741439 556156391 /nfs/dbraw/zinc/15/63/91/556156391.db2.gz LIPOALIJTABLKQ-GDNBJRDFSA-N -1 0 469.569 3.440 50 10 JGCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000027534270 556293832 /nfs/dbraw/zinc/29/38/32/556293832.db2.gz VNMLMCZKFKVSRU-WQRHYEAKSA-N -1 0 463.402 3.111 50 10 JGCARM COC(=O)C[C@@H](c1ccco1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096113779 569732888 /nfs/dbraw/zinc/73/28/88/569732888.db2.gz KDSKOIHENZZWTE-NSHDSACASA-N -1 0 454.387 3.276 50 10 biogenic JGCARM COc1ccc(N2CC[NH+](Cc3coc(=O)c(CN4CCO[C@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101409241 569797014 /nfs/dbraw/zinc/79/70/14/569797014.db2.gz JMLDWBPGUKTYQP-SANMLTNESA-N -1 0 491.588 3.250 50 10 JGCARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000101765140 569804258 /nfs/dbraw/zinc/80/42/58/569804258.db2.gz FWKVQVZBSXKJLN-JOCHJYFZSA-N -1 0 489.576 3.224 50 10 JGCARM O=C(C[C@@H](c1cccc2cccnc21)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217926753 569882150 /nfs/dbraw/zinc/88/21/50/569882150.db2.gz FPKJHDTXFSIWBX-FQEVSTJZSA-N -1 0 496.523 3.240 50 10 JGCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3cc(Br)ccc3OCC)C2=O)cc1 ZINC000001192377 194066183 /nfs/dbraw/zinc/06/61/83/194066183.db2.gz LETRPNVVQABNCQ-ATVHPVEESA-N -1 0 459.296 3.486 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1O ZINC000001214924 194072369 /nfs/dbraw/zinc/07/23/69/194072369.db2.gz MITRYAAFUWVPCV-WUXMJOGZSA-N -1 0 451.660 3.483 50 10 JGCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)cc1O ZINC000001767929 194135669 /nfs/dbraw/zinc/13/56/69/194135669.db2.gz LZVOLMPEQHQNLD-CAOOACKPSA-N -1 0 472.500 3.049 50 10 JGCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c2ccccc21 ZINC000002993525 194197257 /nfs/dbraw/zinc/19/72/57/194197257.db2.gz RGNKHROAVWPUAI-DEDYPNTBSA-N -1 0 460.490 3.219 50 10 JGCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000009310482 194683664 /nfs/dbraw/zinc/68/36/64/194683664.db2.gz HSBYFCIYCTYRFH-VCHYOVAHSA-N -1 0 472.544 3.307 50 10 JGCARM CCc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)OC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009933316 195024927 /nfs/dbraw/zinc/02/49/27/195024927.db2.gz DHGMHVHSFNSNTI-GZTJUZNOSA-N -1 0 454.504 3.481 50 10 JGCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000008660799 521489277 /nfs/dbraw/zinc/48/92/77/521489277.db2.gz ATXNEARNPPRMRP-WJDWOHSUSA-N -1 0 458.312 3.153 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OC(C)=O ZINC000033333426 521964005 /nfs/dbraw/zinc/96/40/05/521964005.db2.gz HIAHMCRLZOBVJB-LZYBPNLTSA-N -1 0 459.296 3.461 50 10 JGCARM COc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000013893373 521974330 /nfs/dbraw/zinc/97/43/30/521974330.db2.gz SZAPOJRZRVFDIL-PDGQHHTCSA-N -1 0 472.544 3.389 50 10 JGCARM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc1Br ZINC000001160719 522788893 /nfs/dbraw/zinc/78/88/93/522788893.db2.gz IJQDNWSSZAAEFD-AWNIVKPZSA-N -1 0 465.300 3.437 50 10 JGCARM COc1ccccc1-c1c(=O)c2ccc([O-])c(CN3CCN(CCO)CC3)c2oc1C(F)(F)F ZINC000020358360 524264102 /nfs/dbraw/zinc/26/41/02/524264102.db2.gz RHGHTSSGIIZCFP-UHFFFAOYSA-N -1 0 478.467 3.303 50 10 JGCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OC)c(OC)c3)C2=O)cc1 ZINC000001207465 524391991 /nfs/dbraw/zinc/39/19/91/524391991.db2.gz BBSRGVSHUJSZNW-RIYZIHGNSA-N -1 0 461.268 3.141 50 10 JGCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(I)c3)C2=O)c1C ZINC000001154140 524534282 /nfs/dbraw/zinc/53/42/82/524534282.db2.gz ZMLFPUMEXXYUEF-MDWZMJQESA-N -1 0 462.243 3.280 50 10 JGCARM Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1 ZINC000013770844 524787245 /nfs/dbraw/zinc/78/72/45/524787245.db2.gz HEANAZWSUBZIMN-GDNBJRDFSA-N -1 0 453.501 3.081 50 10 JGCARM Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCCC(=O)[O-])C3=O)c(N3CCCCC3)nc12 ZINC000033344454 525455932 /nfs/dbraw/zinc/45/59/32/525455932.db2.gz CKOWYAZYUJRKGY-DTQAZKPQSA-N -1 0 472.592 3.059 50 10 JGCARM Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(Sc3ccccc3)nc12 ZINC000033162113 525455973 /nfs/dbraw/zinc/45/59/73/525455973.db2.gz LIPOALIJTABLKQ-XNTDXEJSSA-N -1 0 469.569 3.440 50 10 JGCARM COc1cccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2C(F)(F)F)c1 ZINC000020439895 526240357 /nfs/dbraw/zinc/24/03/57/526240357.db2.gz CZIWJABTHVSPJR-UHFFFAOYSA-N -1 0 494.466 3.428 50 10 JGCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000001169922 553922277 /nfs/dbraw/zinc/92/22/77/553922277.db2.gz FNKBMWHPASNBQE-NTEUORMPSA-N -1 0 480.702 3.199 50 10 JGCARM COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1OC ZINC000008819386 554704540 /nfs/dbraw/zinc/70/45/40/554704540.db2.gz LMCMGXGPHMJPPZ-YVLHZVERSA-N -1 0 458.517 3.242 50 10 JGCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccccc1C ZINC000008951809 554834925 /nfs/dbraw/zinc/83/49/25/554834925.db2.gz VFKUUIBAEFIXLP-UHFFFAOYSA-N -1 0 489.322 3.363 50 10 JGCARM Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1 ZINC000009209648 554978897 /nfs/dbraw/zinc/97/88/97/554978897.db2.gz GZXFECQOEPLSEQ-VBKFSLOCSA-N -1 0 467.528 3.471 50 10 JGCARM COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)cc3Br)C(=O)[N-]C2=S)c(OC)c1 ZINC000009260419 555034988 /nfs/dbraw/zinc/03/49/88/555034988.db2.gz RNINVBPWMYXQJX-WUXMJOGZSA-N -1 0 493.335 3.012 50 10 JGCARM Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)cc2)cc1 ZINC000009310650 555086722 /nfs/dbraw/zinc/08/67/22/555086722.db2.gz OUUVTUFZUFJQAJ-LICLKQGHSA-N -1 0 470.528 3.076 50 10 JGCARM CCOC(=O)CSCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1OC ZINC000009553476 555349693 /nfs/dbraw/zinc/34/96/93/555349693.db2.gz OUQFMVUPZDFKPN-QGOAFFKASA-N -1 0 498.557 3.345 50 10 JGCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000009659868 555363749 /nfs/dbraw/zinc/36/37/49/555363749.db2.gz BUIOUKHGZKLVDN-UHFFFAOYSA-N -1 0 489.322 3.363 50 10 JGCARM CC(C)C[C@H](C(=O)[O-])N1C(=O)C[C@@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O ZINC000019879862 555525186 /nfs/dbraw/zinc/52/51/86/555525186.db2.gz WVLJUXXGVUCSBV-LVLGWPDXSA-N -1 0 458.561 3.071 50 10 JGCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)cc1Cl ZINC000013881162 555639603 /nfs/dbraw/zinc/63/96/03/555639603.db2.gz LEVFCSBOJOBIPU-WDZFZDKYSA-N -1 0 451.660 3.483 50 10 JGCARM COc1ccc(N2CCN(C(=O)CCn3c(=O)c4[nH]c5ccc(OC)cc5c4[n-]c3=S)CC2)cc1 ZINC000020330400 555775387 /nfs/dbraw/zinc/77/53/87/555775387.db2.gz RJJFSDPXERVUKE-UHFFFAOYSA-N -1 0 493.589 3.296 50 10 JGCARM COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000022135441 555880835 /nfs/dbraw/zinc/88/08/35/555880835.db2.gz GCQXWUMOMUZAPF-QPEQYQDCSA-N -1 0 476.239 3.041 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O ZINC000022239176 555894774 /nfs/dbraw/zinc/89/47/74/555894774.db2.gz ZUSXLJOFGSTBTJ-UXBLZVDNSA-N -1 0 451.660 3.483 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC ZINC000015723461 555958414 /nfs/dbraw/zinc/95/84/14/555958414.db2.gz PDIIXVCQNUVZMY-RIYZIHGNSA-N -1 0 461.268 3.141 50 10 JGCARM CCOC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000012363688 555958881 /nfs/dbraw/zinc/95/88/81/555958881.db2.gz IHGFMUMGPINTLT-UNOMPAQXSA-N -1 0 463.515 3.044 50 10 JGCARM Cc1ccc2nc(Sc3ccccc3)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1 ZINC000016736349 556156211 /nfs/dbraw/zinc/15/62/11/556156211.db2.gz OAKGOAPVJJTFGQ-DHDCSXOGSA-N -1 0 469.569 3.440 50 10 JGCARM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(N(CC)CCO)cc3)C2=O)cc1 ZINC000017250781 556247842 /nfs/dbraw/zinc/24/78/42/556247842.db2.gz PPEGGFBYCXHYDI-XLNRJJMWSA-N -1 0 450.539 3.222 50 10 JGCARM COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1OC ZINC000027530619 556291044 /nfs/dbraw/zinc/29/10/44/556291044.db2.gz LMCMGXGPHMJPPZ-LICLKQGHSA-N -1 0 458.517 3.242 50 10 JGCARM COc1cc(-c2nc3ccccc3c(=O)n2NCc2cccc([N+](=O)[O-])c2[O-])cc(OC)c1OC ZINC000027532164 556292454 /nfs/dbraw/zinc/29/24/54/556292454.db2.gz QFZDADYODLWXCW-UHFFFAOYSA-N -1 0 478.461 3.447 50 10 JGCARM CCOc1ccc(/C=C2\SC(=S)N([N-]S(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC ZINC000013125485 556340981 /nfs/dbraw/zinc/34/09/81/556340981.db2.gz WMTGFTUSLWUTEV-PDGQHHTCSA-N -1 0 464.590 3.497 50 10 JGCARM COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000089365600 569718200 /nfs/dbraw/zinc/71/82/00/569718200.db2.gz QIYCLMZSPUCAAZ-UHFFFAOYSA-N -1 0 471.491 3.064 50 10 JGCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000097990691 569748683 /nfs/dbraw/zinc/74/86/83/569748683.db2.gz LFTNOEYGIHEEAQ-LICLKQGHSA-N -1 0 479.557 3.057 50 10 JGCARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(S(N)(=O)=O)cc4)c3=O)n2)cc1 ZINC000100524986 569763637 /nfs/dbraw/zinc/76/36/37/569763637.db2.gz GFTVOBFXJOFBRF-FTGFMQHASA-N -1 0 470.536 3.341 50 10 JGCARM COc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3cn(CCC(=O)[O-])c4ccc(OC)cc34)CC2)cc1 ZINC000036365687 569772893 /nfs/dbraw/zinc/77/28/93/569772893.db2.gz DOCQXCAUFWHTFK-XMMPIXPASA-N -1 0 467.522 3.081 50 10 JGCARM CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000103250464 569834169 /nfs/dbraw/zinc/83/41/69/569834169.db2.gz MUPSJOGBXWURCL-XMHGGMMESA-N -1 0 456.524 3.445 50 10 JGCARM O=C(C[C@H](c1c(O)nc2ccccn2c1=O)C1CCCCC1)NCCc1ccc(O)c(O)c1 ZINC000230454746 570046410 /nfs/dbraw/zinc/04/64/10/570046410.db2.gz RNLOLYXOAVCTGR-SFHVURJKSA-N -1 0 451.523 3.224 50 10 JGCARM COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001219315 194073719 /nfs/dbraw/zinc/07/37/19/194073719.db2.gz IYMXYJQKDJOLRZ-YVLHZVERSA-N -1 0 482.290 3.243 50 10 JGCARM CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O ZINC000001828245 194147466 /nfs/dbraw/zinc/14/74/66/194147466.db2.gz CCFBXZCZVXXMSW-VBKFSLOCSA-N -1 0 474.608 3.305 50 10 JGCARM COc1ccc(OC)c(/C=C2\SC(=S)N([N-]S(=O)(=O)c3ccc(C)cc3)C2=O)c1 ZINC000002412794 194160927 /nfs/dbraw/zinc/16/09/27/194160927.db2.gz KRYIDHBPISMBFP-BOPFTXTBSA-N -1 0 450.563 3.107 50 10 JGCARM O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000003865598 194365223 /nfs/dbraw/zinc/36/52/23/194365223.db2.gz CQAGDMSMJICHJX-IUXPMGMMSA-N -1 0 473.488 3.259 50 10 JGCARM CN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)N(C)C1=S ZINC000009907601 195018377 /nfs/dbraw/zinc/01/83/77/195018377.db2.gz HXCOMBOZPZNAKW-UHFFFAOYSA-N -1 0 489.347 3.325 50 10 JGCARM O=C(C[C@H](c1ccc(Cl)cc1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000096231696 130000511 /nfs/dbraw/zinc/00/05/11/130000511.db2.gz OLGALTVWARGNHX-GOSISDBHSA-N -1 0 479.920 3.346 50 10 JGCARM CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000013590387 520895386 /nfs/dbraw/zinc/89/53/86/520895386.db2.gz CJRMHIXLMXOBEH-YBEGLDIGSA-N -1 0 457.273 3.344 50 10 JGCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(I)c3)C2=O)cc1 ZINC000001155054 521038711 /nfs/dbraw/zinc/03/87/11/521038711.db2.gz QZDDADBGOVIYGU-NTEUORMPSA-N -1 0 478.242 3.062 50 10 JGCARM COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)[N-]C(=O)N(Cc3ccc(F)cc3)C1=O)OCO2 ZINC000033369929 521886514 /nfs/dbraw/zinc/88/65/14/521886514.db2.gz VJCKSBVJVFUKAP-YBFXNURJSA-N -1 0 497.479 3.086 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OC ZINC000001195554 521964137 /nfs/dbraw/zinc/96/41/37/521964137.db2.gz GBMATOMSDMGENE-RIYZIHGNSA-N -1 0 492.269 3.283 50 10 JGCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000008663735 523900539 /nfs/dbraw/zinc/90/05/39/523900539.db2.gz FCMWHUORSXJOFF-SFQUDFHCSA-N -1 0 464.453 3.050 50 10 JGCARM CN1CCN(c2ccc(C=C3C(=O)[N-]C(=S)N(c4cccc(Br)c4)C3=O)o2)CC1 ZINC000033291601 523923641 /nfs/dbraw/zinc/92/36/41/523923641.db2.gz RGVFYEVIFFEMKB-FOWTUZBSSA-N -1 0 475.368 3.466 50 10 JGCARM COc1ccc(N2CCN([C@@H](c3sc4ncnn4c3[O-])c3cccc(OC)c3)CC2)cc1 ZINC000022609922 524432230 /nfs/dbraw/zinc/43/22/30/524432230.db2.gz UFXBTRBKZUAETP-HXUWFJFHSA-N -1 0 451.552 3.425 50 10 JGCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N4CCOCC4)c(Br)c3)C2=O)c1 ZINC000016193536 524534076 /nfs/dbraw/zinc/53/40/76/524534076.db2.gz INPWMJASPLSBJN-GHRIWEEISA-N -1 0 485.338 3.173 50 10 JGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(I)c3)C2=O)cc1C ZINC000001186517 524926889 /nfs/dbraw/zinc/92/68/89/524926889.db2.gz GNOOBBGKSDECLP-RIYZIHGNSA-N -1 0 462.243 3.280 50 10 JGCARM Cc1ccccc1NS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000016362977 525271722 /nfs/dbraw/zinc/27/17/22/525271722.db2.gz KNOQUKVUQBTVQG-HKWRFOASSA-N -1 0 476.514 3.375 50 10 JGCARM O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036213205 527044667 /nfs/dbraw/zinc/04/46/67/527044667.db2.gz LETJXKGJEHKCNH-LDADJPATSA-N -1 0 455.452 3.001 50 10 JGCARM O=c1c(-c2ccc(Br)cc2)coc2c1ccc([O-])c2CN1CCN(CCO)CC1 ZINC000020358498 527449762 /nfs/dbraw/zinc/44/97/62/527449762.db2.gz LYMAOOVOHKCMBK-UHFFFAOYSA-N -1 0 459.340 3.038 50 10 JGCARM COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3Br)C(=O)[N-]C2=S)cc1 ZINC000000660859 553739204 /nfs/dbraw/zinc/73/92/04/553739204.db2.gz ORBDNJYLOFHXFI-RIYZIHGNSA-N -1 0 477.336 3.306 50 10 JGCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc(I)c1O ZINC000000993637 553896639 /nfs/dbraw/zinc/89/66/39/553896639.db2.gz LWKQEGVFWDIYMI-OVCLIPMQSA-N -1 0 478.286 3.474 50 10 JGCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(OC)c1OC ZINC000002280076 554130565 /nfs/dbraw/zinc/13/05/65/554130565.db2.gz GYUPBMXSAYOUTI-ZROIWOOFSA-N -1 0 450.369 3.398 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC ZINC000002323773 554148470 /nfs/dbraw/zinc/14/84/70/554148470.db2.gz VMLHIYCJVHAMSL-AUWJEWJLSA-N -1 0 450.369 3.398 50 10 JGCARM COc1ccc(-c2nnc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)s2)cc1 ZINC000008425507 554580476 /nfs/dbraw/zinc/58/04/76/554580476.db2.gz XYNQUMQKFWRBNK-GDNBJRDFSA-N -1 0 455.883 3.446 50 10 JGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ncc(Br)cc3Br)C2=O)cc1 ZINC000008440460 554591203 /nfs/dbraw/zinc/59/12/03/554591203.db2.gz UZSUNNUMJPQCDX-WQLSENKSSA-N -1 0 480.116 3.494 50 10 JGCARM CCOC(=O)CSCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000008843102 554740298 /nfs/dbraw/zinc/74/02/98/554740298.db2.gz MZWWQTDGCXIAML-UYRXBGFRSA-N -1 0 498.557 3.345 50 10 JGCARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000009087679 554889438 /nfs/dbraw/zinc/88/94/38/554889438.db2.gz OJHILKUYMXFAKZ-CAPFRKAQSA-N -1 0 466.538 3.167 50 10 JGCARM COc1cc(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1O ZINC000009310961 555087285 /nfs/dbraw/zinc/08/72/85/555087285.db2.gz XYVDICYPTOKBNJ-NTUHNPAUSA-N -1 0 451.660 3.483 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O ZINC000009311088 555087301 /nfs/dbraw/zinc/08/73/01/555087301.db2.gz XUXBEDPJXYCIMP-WUXMJOGZSA-N -1 0 498.660 3.325 50 10 JGCARM CN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O ZINC000009311406 555087799 /nfs/dbraw/zinc/08/77/99/555087799.db2.gz IGYOXBSKJDFQLM-RIYZIHGNSA-N -1 0 460.240 3.028 50 10 JGCARM COc1cc([N-]S(=O)(=O)c2ccc(NCc3cc(Br)ccc3O)cc2)nc(OC)n1 ZINC000009546576 555342246 /nfs/dbraw/zinc/34/22/46/555342246.db2.gz SMWPZSPAUFOMSG-UHFFFAOYSA-N -1 0 495.355 3.375 50 10 JGCARM COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000013800970 555621369 /nfs/dbraw/zinc/62/13/69/555621369.db2.gz GRCQCTYYVWXQJH-YVLHZVERSA-N -1 0 453.907 3.299 50 10 JGCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccccc1 ZINC000022033570 555864912 /nfs/dbraw/zinc/86/49/12/555864912.db2.gz ADQTVQLTHYWLFQ-UHFFFAOYSA-N -1 0 492.269 3.018 50 10 JGCARM COc1cc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2C)cc(Br)c1O ZINC000022298902 555918554 /nfs/dbraw/zinc/91/85/54/555918554.db2.gz UGBTVECEZMILAV-AUWJEWJLSA-N -1 0 467.297 3.216 50 10 JGCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(I)c1O ZINC000015837446 556020963 /nfs/dbraw/zinc/02/09/63/556020963.db2.gz HMMSPNWJNCLYJB-XFFZJAGNSA-N -1 0 496.232 3.201 50 10 JGCARM CC(=O)NCCc1c(C=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)[nH]c2ccccc21 ZINC000017206680 556240722 /nfs/dbraw/zinc/24/07/22/556240722.db2.gz QSBFVGRRPSLMHD-FOWTUZBSSA-N -1 0 450.882 3.371 50 10 JGCARM O=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000013079233 556278493 /nfs/dbraw/zinc/27/84/93/556278493.db2.gz KYNWLAPCBCYMCV-UHFFFAOYSA-N -1 0 478.523 3.445 50 10 JGCARM COc1ccc(S(=O)(=O)N2CCN([C@@H](c3ccccc3)c3cc([N+](=O)[O-])ccc3[O-])CC2)cc1 ZINC000032801333 556496569 /nfs/dbraw/zinc/49/65/69/556496569.db2.gz OBGZQXFGZNRPOL-DEOSSOPVSA-N -1 0 483.546 3.405 50 10 JGCARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2cccc4nsnc42)n(C)c(=O)n3C)cc1 ZINC000064591919 569622154 /nfs/dbraw/zinc/62/21/54/569622154.db2.gz ADRFMCRIGQHYNY-UHFFFAOYSA-N -1 0 497.558 3.483 50 10 JGCARM CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000101077956 569781669 /nfs/dbraw/zinc/78/16/69/569781669.db2.gz HNWFRBUQKZFSOW-LDADJPATSA-N -1 0 463.357 3.418 50 10 JGCARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765586 569804474 /nfs/dbraw/zinc/80/44/74/569804474.db2.gz DELDFZKIVBTLER-LJQANCHMSA-N -1 0 481.940 3.039 50 10 JGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc4c3C(=O)c3ccccc3C4=O)C2=O)cc1 ZINC000102436561 569813164 /nfs/dbraw/zinc/81/31/64/569813164.db2.gz LHPIFSYEGPEYMZ-UYRXBGFRSA-N -1 0 451.438 3.349 50 10 JGCARM COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccccc4Cl)C1=O)N(C)CC3)OCO2 ZINC000104160148 569842283 /nfs/dbraw/zinc/84/22/83/569842283.db2.gz XXYOYPCHRJQHRH-SHRNQRGKSA-N -1 0 498.923 3.203 50 10 JGCARM Cc1cccc(NC(=O)COc2cccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(O)cc4)C3=O)c2)c1 ZINC000409262491 570187764 /nfs/dbraw/zinc/18/77/64/570187764.db2.gz FJBFRAHXWLTPCH-HMAPJEAMSA-N -1 0 471.469 3.385 50 10 JGCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)c1C ZINC000001010898 194002933 /nfs/dbraw/zinc/00/29/33/194002933.db2.gz CIKDVWFNRWJVCK-XNTDXEJSSA-N -1 0 474.311 3.162 50 10 JGCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000001214889 194072331 /nfs/dbraw/zinc/07/23/31/194072331.db2.gz PUQVTTKWGNPMPE-KPKJPENVSA-N -1 0 468.634 3.317 50 10 JGCARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000001220702 194073921 /nfs/dbraw/zinc/07/39/21/194073921.db2.gz RUTTWPHIRZXGIF-RQZCQDPDSA-N -1 0 482.290 3.448 50 10 JGCARM COc1ccc(/C=C2\SC(=S)N([N-]S(=O)(=O)c3ccc(C)cc3)C2=O)c(OC)c1 ZINC000002422875 194161027 /nfs/dbraw/zinc/16/10/27/194161027.db2.gz VYEPPADCRNVTAZ-YVLHZVERSA-N -1 0 450.563 3.107 50 10 JGCARM COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)[O-])c(O)c2)C1=O ZINC000012730101 195098490 /nfs/dbraw/zinc/09/84/90/195098490.db2.gz AWQHCLIYASQDAH-YVLHZVERSA-N -1 0 458.517 3.329 50 10 JGCARM CCOc1cccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)[N-]C2=S)c1 ZINC000001203858 521382430 /nfs/dbraw/zinc/38/24/30/521382430.db2.gz RWIUMWJMMZHZBY-UKTHLTGXSA-N -1 0 468.272 3.114 50 10 JGCARM COC(=O)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc1 ZINC000001203476 521937878 /nfs/dbraw/zinc/93/78/78/521937878.db2.gz PJXKDGZHTOIVGT-XNTDXEJSSA-N -1 0 459.321 3.375 50 10 JGCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000012419615 521974544 /nfs/dbraw/zinc/97/45/44/521974544.db2.gz NBDQZRFGIPDWCV-MFOYZWKCSA-N -1 0 460.489 3.468 50 10 JGCARM COC(=O)c1ccccc1-n1c(C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C ZINC000009259781 522255572 /nfs/dbraw/zinc/25/55/72/522255572.db2.gz WZLSVBZNQYWEFX-YBFXNURJSA-N -1 0 487.468 3.276 50 10 JGCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OC)cc3OC)C2=O)cc1 ZINC000001206207 524391786 /nfs/dbraw/zinc/39/17/86/524391786.db2.gz LCFKRSVPUNDEMH-RIYZIHGNSA-N -1 0 461.268 3.141 50 10 JGCARM COc1ccc(S(=O)(=O)Nc2cc(C)c([O-])c(S(=O)(=O)c3ccc(OC)cc3)c2)cc1 ZINC000002503803 525076986 /nfs/dbraw/zinc/07/69/86/525076986.db2.gz BMNISQVHUGKHNB-UHFFFAOYSA-N -1 0 463.533 3.351 50 10 JGCARM COc1ccc([C@@H](c2sc3ncnn3c2[O-])N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022609487 525212679 /nfs/dbraw/zinc/21/26/79/525212679.db2.gz XDXUJFZVYJOWQU-FQEVSTJZSA-N -1 0 451.552 3.425 50 10 JGCARM O=C([O-])c1cc(NC(=O)CCCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)ccc1O ZINC000027530508 526350481 /nfs/dbraw/zinc/35/04/81/526350481.db2.gz VLUJJEZCUHQVPY-GIJQJNRQSA-N -1 0 486.527 3.439 50 10 JGCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccc(N2CCOCC2)c(Br)c1 ZINC000016193640 527049028 /nfs/dbraw/zinc/04/90/28/527049028.db2.gz ZBBMMIXXTCBLAN-FOWTUZBSSA-N -1 0 489.301 3.004 50 10 JGCARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/c1cc(Br)ccc1O ZINC000033334117 527081642 /nfs/dbraw/zinc/08/16/42/527081642.db2.gz DQAOTSSEVUNJJB-MDWZMJQESA-N -1 0 485.075 3.221 50 10 JGCARM Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)[N-]C2=S)cc1C ZINC000000654846 553735308 /nfs/dbraw/zinc/73/53/08/553735308.db2.gz SMMSVMPIUVFHRY-MHWRWJLKSA-N -1 0 490.379 3.327 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(Br)cc1O ZINC000000656368 553736357 /nfs/dbraw/zinc/73/63/57/553736357.db2.gz TUWYEIXANPOUDR-UXBLZVDNSA-N -1 0 451.273 3.134 50 10 JGCARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002054852 554013169 /nfs/dbraw/zinc/01/31/69/554013169.db2.gz SSOVBTIMWNZZRO-NKJMRRHMSA-N -1 0 461.215 3.217 50 10 JGCARM CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)[O-])cc3C2=O)cc1 ZINC000002154252 554071627 /nfs/dbraw/zinc/07/16/27/554071627.db2.gz GXJYLTOKIQTXGH-UHFFFAOYSA-N -1 0 474.425 3.320 50 10 JGCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)c1 ZINC000002169511 554076108 /nfs/dbraw/zinc/07/61/08/554076108.db2.gz KFLAVTNBWHBATF-LICLKQGHSA-N -1 0 476.894 3.193 50 10 JGCARM Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c2ccccc21 ZINC000002281323 554131139 /nfs/dbraw/zinc/13/11/39/554131139.db2.gz PNKUGOZNIUUMAE-YBEGLDIGSA-N -1 0 471.254 3.449 50 10 JGCARM CC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)[nH]c2ccccc21 ZINC000002377518 554174038 /nfs/dbraw/zinc/17/40/38/554174038.db2.gz RICIGBXEPFHVNB-PDGQHHTCSA-N -1 0 466.950 3.331 50 10 JGCARM CCC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)[nH]c2ccccc21 ZINC000002422477 554199290 /nfs/dbraw/zinc/19/92/90/554199290.db2.gz LWVAJCDZVGQSPO-JXAWBTAJSA-N -1 0 460.559 3.376 50 10 JGCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1O ZINC000008770071 554670292 /nfs/dbraw/zinc/67/02/92/554670292.db2.gz BJOZHLNEJINALC-NTUHNPAUSA-N -1 0 461.268 3.351 50 10 JGCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000008871927 554767886 /nfs/dbraw/zinc/76/78/86/554767886.db2.gz OAHBPJDICLGKSG-MRXNPFEDSA-N -1 0 490.412 3.268 50 10 JGCARM CCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C1=O ZINC000008913934 554807040 /nfs/dbraw/zinc/80/70/40/554807040.db2.gz NNHHKMFAHHOJMF-KGENOOAVSA-N -1 0 465.506 3.495 50 10 JGCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(O)c(OC)c3)C2=O)cc1 ZINC000009311417 555087792 /nfs/dbraw/zinc/08/77/92/555087792.db2.gz ZSTJPHFKESTKJQ-ZSOIEALJSA-N -1 0 461.268 3.228 50 10 JGCARM Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)[N-]C2=S)c1 ZINC000009323227 555096206 /nfs/dbraw/zinc/09/62/06/555096206.db2.gz GFESNVGYWSOQQF-XYOKQWHBSA-N -1 0 452.273 3.332 50 10 JGCARM COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)cc3Br)C(=O)[N-]C2=S)cc1 ZINC000009730867 555466975 /nfs/dbraw/zinc/46/69/75/555466975.db2.gz WEOWMECZEZDZSW-NTUHNPAUSA-N -1 0 463.309 3.003 50 10 JGCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)c(O)c1 ZINC000013633981 555543511 /nfs/dbraw/zinc/54/35/11/555543511.db2.gz QOVNZWROVBIKQY-BOPFTXTBSA-N -1 0 477.302 3.304 50 10 in-vivo JGCARM CCOc1ccc(/C=C2\SC(=S)N([N-]S(=O)(=O)c3ccccc3)C2=O)cc1OC ZINC000013639157 555546171 /nfs/dbraw/zinc/54/61/71/555546171.db2.gz BVLARPITRQMIEZ-ATVHPVEESA-N -1 0 450.563 3.189 50 10 JGCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)c(F)c3)C2=O)c(OC)c1 ZINC000009970970 555568371 /nfs/dbraw/zinc/56/83/71/555568371.db2.gz OUCODUCKYQNGDX-LFIBNONCSA-N -1 0 455.442 3.186 50 10 JGCARM COc1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2OC)cc1 ZINC000013689541 555583204 /nfs/dbraw/zinc/58/32/04/555583204.db2.gz AXLIZOVJWVXRME-STZFKDTASA-N -1 0 492.484 3.417 50 10 JGCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccccc1 ZINC000013896063 555643177 /nfs/dbraw/zinc/64/31/77/555643177.db2.gz CAVQHVMXROMVQE-UHFFFAOYSA-N -1 0 475.295 3.055 50 10 JGCARM COc1ccc(N2CCN(C3=N[C@@H](CC(=O)Nc4ccc(Oc5ccccc5)cc4)C([O-])=N3)CC2)cc1 ZINC000020249063 555743380 /nfs/dbraw/zinc/74/33/80/555743380.db2.gz VLLUNMQJAVTCQQ-VWLOTQADSA-N -1 0 499.571 3.493 50 10 JGCARM CCNC(=O)c1c([N-]S(=O)(=O)c2cc(NC(C)=O)ccc2OC)sc2c1CCCC2 ZINC000011615625 555791635 /nfs/dbraw/zinc/79/16/35/555791635.db2.gz JWMANRFAGYXSLE-UHFFFAOYSA-N -1 0 451.570 3.144 50 10 JGCARM O=C(COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccccc1 ZINC000022364539 555926298 /nfs/dbraw/zinc/92/62/98/555926298.db2.gz FPVFYVJVHJZCKL-XSFVSMFZSA-N -1 0 486.440 3.279 50 10 JGCARM O=C([O-])CCC(=O)NCCc1c(C=C2C(=O)NC(=S)N(C3CCCCC3)C2=O)[nH]c2ccccc21 ZINC000017194631 556237647 /nfs/dbraw/zinc/23/76/47/556237647.db2.gz ZOISWCAJCZNIPV-JXAWBTAJSA-N -1 0 496.589 3.491 50 10 JGCARM COc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3cn(CCC(=O)[O-])c4ccc(OC)cc34)CC2)cc1 ZINC000036365686 569772810 /nfs/dbraw/zinc/77/28/10/569772810.db2.gz DOCQXCAUFWHTFK-DEOSSOPVSA-N -1 0 467.522 3.081 50 10 JGCARM O=C(C[C@H](C1=Cc2ccccc2OC1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217768278 569881424 /nfs/dbraw/zinc/88/14/24/569881424.db2.gz KHIIZBPXZZRQQA-HXUWFJFHSA-N -1 0 499.523 3.120 50 10 JGCARM O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217768355 569881548 /nfs/dbraw/zinc/88/15/48/569881548.db2.gz KHIIZBPXZZRQQA-FQEVSTJZSA-N -1 0 499.523 3.120 50 10 JGCARM O=C(C[C@H](c1cccc2cccnc21)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217926675 569882128 /nfs/dbraw/zinc/88/21/28/569882128.db2.gz FPKJHDTXFSIWBX-HXUWFJFHSA-N -1 0 496.523 3.240 50 10 JGCARM Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)[N-]C2=S)c1 ZINC000001211360 194071547 /nfs/dbraw/zinc/07/15/47/194071547.db2.gz CHTNSHZXFIWSQO-MDWZMJQESA-N -1 0 452.273 3.332 50 10 JGCARM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=S)N(c3cc(OC)ccc3OC)C2=O)c(O)c1 ZINC000001288572 194081484 /nfs/dbraw/zinc/08/14/84/194081484.db2.gz RJQICGLRFVSXSK-BOPFTXTBSA-N -1 0 455.536 3.498 50 10 JGCARM Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(O)c(I)c3)C(=O)[N-]C2=S)c1 ZINC000001407665 194116165 /nfs/dbraw/zinc/11/61/65/194116165.db2.gz KCYXZGMCTCWZQJ-MDWZMJQESA-N -1 0 478.311 3.445 50 10 JGCARM CC(C)C[C@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001748981 194134123 /nfs/dbraw/zinc/13/41/23/194134123.db2.gz FMNMDSIAWIAMIN-LPJIALBHSA-N -1 0 455.355 3.472 50 10 JGCARM O=C(CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000001767745 194135360 /nfs/dbraw/zinc/13/53/60/194135360.db2.gz TYBOMLCZDASDTP-CAOOACKPSA-N -1 0 473.488 3.259 50 10 JGCARM O=C([O-])c1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c1 ZINC000001767771 194135388 /nfs/dbraw/zinc/13/53/88/194135388.db2.gz ADDVYGKGQOBLPI-MFOYZWKCSA-N -1 0 456.501 3.344 50 10 JGCARM CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 ZINC000002944547 194175724 /nfs/dbraw/zinc/17/57/24/194175724.db2.gz LFEQFZALMRORAT-GZTJUZNOSA-N -1 0 487.306 3.366 50 10 JGCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000003212708 194239728 /nfs/dbraw/zinc/23/97/28/194239728.db2.gz NBDQZRFGIPDWCV-RQZCQDPDSA-N -1 0 460.489 3.468 50 10 JGCARM CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)c1 ZINC000009891796 195015276 /nfs/dbraw/zinc/01/52/76/195015276.db2.gz XLIGMGXTFXHRMF-VBKFSLOCSA-N -1 0 470.478 3.176 50 10 JGCARM COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(Cl)c(C)c2)C1=O ZINC000096234509 130001334 /nfs/dbraw/zinc/00/13/34/130001334.db2.gz SJQMADRRDHYORY-LDADJPATSA-N -1 0 471.966 3.325 50 10 JGCARM CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000027548733 520894575 /nfs/dbraw/zinc/89/45/75/520894575.db2.gz AJDZSLMHMCNLQI-UNOMPAQXSA-N -1 0 451.460 3.098 50 10 JGCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002904628 521954812 /nfs/dbraw/zinc/95/48/12/521954812.db2.gz QAOBRXVTAHUFOI-CXUHLZMHSA-N -1 0 474.472 3.108 50 10 JGCARM Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(I)c3)C(=O)[N-]C2=S)cc1 ZINC000001153568 524916777 /nfs/dbraw/zinc/91/67/77/524916777.db2.gz QKQZIMJAVZPNFQ-MDWZMJQESA-N -1 0 464.284 3.137 50 10 JGCARM Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCC(=O)[O-])C3=O)c3ccccc32)c(C)c1 ZINC000002695634 525048111 /nfs/dbraw/zinc/04/81/11/525048111.db2.gz XAACMYKBVOUVNS-MRCUWXFGSA-N -1 0 495.582 3.335 50 10 JGCARM Cc1cc(C)cc(N2C(=O)/C(=C\c3ccc(I)o3)C(=O)[N-]C2=S)c1 ZINC000006768160 554558000 /nfs/dbraw/zinc/55/80/00/554558000.db2.gz CHTNSHZXFIWSQO-JYRVWZFOSA-N -1 0 452.273 3.332 50 10 JGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc4c3C(=O)c3ccccc3C4=O)C2=O)cc1 ZINC000008430447 554583439 /nfs/dbraw/zinc/58/34/39/554583439.db2.gz LHPIFSYEGPEYMZ-CPNJWEJPSA-N -1 0 451.438 3.349 50 10 JGCARM Cc1ccc(-c2ccc(/C=C3/SC(=S)N(CCS(=O)(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000008821538 554709961 /nfs/dbraw/zinc/70/99/61/554709961.db2.gz CHAGJAILNNODGU-OQLLNIDSSA-N -1 0 454.507 3.252 50 10 JGCARM Cc1cc(C)cc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1 ZINC000009185493 554957980 /nfs/dbraw/zinc/95/79/80/554957980.db2.gz XJZDYWPAYIFEPA-YBEGLDIGSA-N -1 0 467.528 3.389 50 10 JGCARM CCN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C(=O)N(CC)C1=S ZINC000009258963 555034228 /nfs/dbraw/zinc/03/42/28/555034228.db2.gz WCTCYMXNRMFGHJ-UHFFFAOYSA-N -1 0 468.531 3.351 50 10 JGCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000009282727 555052637 /nfs/dbraw/zinc/05/26/37/555052637.db2.gz JRPMUIJJHGRRBA-FDWYHIAWSA-N -1 0 459.428 3.299 50 10 JGCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1O ZINC000009311093 555087230 /nfs/dbraw/zinc/08/72/30/555087230.db2.gz SWRBTWPBBKKVFR-RIYZIHGNSA-N -1 0 492.269 3.370 50 10 JGCARM Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCC(=O)[O-])C3=O)c3ccccc32)cc1 ZINC000013424024 555397908 /nfs/dbraw/zinc/39/79/08/555397908.db2.gz BBCLLYKGHLZXDZ-VXPUYCOJSA-N -1 0 481.555 3.026 50 10 JGCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013496618 555412013 /nfs/dbraw/zinc/41/20/13/555412013.db2.gz BEDQUUBBDQKKCL-STZFKDTASA-N -1 0 481.464 3.158 50 10 JGCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013898750 555645131 /nfs/dbraw/zinc/64/51/31/555645131.db2.gz QAOBRXVTAHUFOI-SXGWCWSVSA-N -1 0 474.472 3.108 50 10 JGCARM CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=N)N21 ZINC000020206975 555698155 /nfs/dbraw/zinc/69/81/55/555698155.db2.gz QXYGXRKWQCYYMG-OSIMKLFKSA-N -1 0 486.531 3.292 50 10 JGCARM Cc1oc2c(ccc([O-])c2CN2CCN(S(C)(=O)=O)CC2)c(=O)c1-c1ccccc1Cl ZINC000014216973 555734336 /nfs/dbraw/zinc/73/43/36/555734336.db2.gz ZZWRBIKBDSYEAV-UHFFFAOYSA-N -1 0 462.955 3.205 50 10 JGCARM CCNC(=O)c1c([N-]S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)sc2c1CCCC2 ZINC000011615679 555791650 /nfs/dbraw/zinc/79/16/50/555791650.db2.gz QHTLZHMQKABUNQ-UHFFFAOYSA-N -1 0 451.570 3.144 50 10 JGCARM CC(C)C[C@@H](C(=O)[O-])N1C(=O)C[C@@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O ZINC000011859654 555839186 /nfs/dbraw/zinc/83/91/86/555839186.db2.gz WVLJUXXGVUCSBV-LFHCAGSDSA-N -1 0 458.561 3.071 50 10 JGCARM COc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccccc2F)C1=O ZINC000012628493 556092994 /nfs/dbraw/zinc/09/29/94/556092994.db2.gz UKNOJMVMGLXJQA-RVDMUPIBSA-N -1 0 455.511 3.274 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(Br)c1O ZINC000027527781 556289634 /nfs/dbraw/zinc/28/96/34/556289634.db2.gz PMDHYOFDFSWQCD-SDQBBNPISA-N -1 0 468.101 3.387 50 10 JGCARM COC(=O)C[C@H](c1cccnc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114274 569733298 /nfs/dbraw/zinc/73/32/98/569733298.db2.gz ZSASZHWOEMYPMB-CYBMUJFWSA-N -1 0 465.414 3.078 50 10 biogenic JGCARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100506049 569763052 /nfs/dbraw/zinc/76/30/52/569763052.db2.gz MWENYTVKNHPHHR-AWZKZOKMSA-N -1 0 485.507 3.241 50 10 JGCARM Cc1c(NC=C2C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100776107 569769725 /nfs/dbraw/zinc/76/97/25/569769725.db2.gz ZVLBDBGUHUDFLX-XSFVSMFZSA-N -1 0 475.574 3.352 50 10 JGCARM Cc1ccc(N2C(=O)CC(N3C(=O)C(=Cc4cccc([N+](=O)[O-])c4)SC3=S)=C2[O-])cc1 ZINC000100864346 569772873 /nfs/dbraw/zinc/77/28/73/569772873.db2.gz ANUFPEQPXORHSO-FNTDYBJHSA-N -1 0 453.501 3.437 50 10 JGCARM CCN(CC)c1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)cc1 ZINC000101456240 569798287 /nfs/dbraw/zinc/79/82/87/569798287.db2.gz LACDMPVDBMJEMO-NRFANRHFSA-N -1 0 495.967 3.429 50 10 JGCARM CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(Cl)c2)c1=O ZINC000103807515 569838099 /nfs/dbraw/zinc/83/80/99/569838099.db2.gz LNHVMRANHRYIHF-WOJGMQOQSA-N -1 0 450.882 3.308 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1O ZINC000001214802 194072422 /nfs/dbraw/zinc/07/24/22/194072422.db2.gz CDLDUGHRSNFQKV-VGOFMYFVSA-N -1 0 492.269 3.289 50 10 JGCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000009310532 194683585 /nfs/dbraw/zinc/68/35/85/194683585.db2.gz GLGHVHDIEGHFOZ-VCHYOVAHSA-N -1 0 472.544 3.307 50 10 JGCARM CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3c([O-])c(Cl)cc(Cl)c3O)CC2)cc1 ZINC000012852497 195155167 /nfs/dbraw/zinc/15/51/67/195155167.db2.gz SPNCTYVZAILYHG-UHFFFAOYSA-N -1 0 489.377 3.088 50 10 JGCARM CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=N)S1 ZINC000020208627 519766654 /nfs/dbraw/zinc/76/66/54/519766654.db2.gz AMSNGDZAWSKIFQ-WKWHHHHXSA-N -1 0 486.531 3.292 50 10 JGCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc(I)c1O ZINC000033288549 520622180 /nfs/dbraw/zinc/62/21/80/520622180.db2.gz LWKQEGVFWDIYMI-NVNXTCNLSA-N -1 0 478.286 3.474 50 10 JGCARM COCCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000008663737 523330328 /nfs/dbraw/zinc/33/03/28/523330328.db2.gz VSDVYDUKJVIAAR-QGOAFFKASA-N -1 0 478.480 3.440 50 10 JGCARM COc1ccc(N2CCN([C@H](c3sc4ncnn4c3[O-])c3cccc(OC)c3)CC2)cc1 ZINC000022609918 524435034 /nfs/dbraw/zinc/43/50/34/524435034.db2.gz UFXBTRBKZUAETP-FQEVSTJZSA-N -1 0 451.552 3.425 50 10 JGCARM COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000015012063 524596999 /nfs/dbraw/zinc/59/69/99/524596999.db2.gz QPCRRHHPCXHNPK-VCHYOVAHSA-N -1 0 488.543 3.007 50 10 JGCARM COc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000020392581 524990970 /nfs/dbraw/zinc/99/09/70/524990970.db2.gz ZOVVQKMQFSGUOE-UHFFFAOYSA-N -1 0 494.466 3.428 50 10 JGCARM Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000016265356 525083560 /nfs/dbraw/zinc/08/35/60/525083560.db2.gz LZVHRLIYINIJOG-CPNJWEJPSA-N -1 0 486.391 3.425 50 10 JGCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000001153686 527048449 /nfs/dbraw/zinc/04/84/49/527048449.db2.gz YCGWIEXOQPJPHC-WUXMJOGZSA-N -1 0 468.634 3.317 50 10 JGCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c2ccccc21)N1CCOCC1 ZINC000008663760 527364137 /nfs/dbraw/zinc/36/41/37/527364137.db2.gz RKVWNGUPYNKDSI-UDWIEESQSA-N -1 0 476.464 3.146 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(Br)c1O ZINC000000993993 553896565 /nfs/dbraw/zinc/89/65/65/553896565.db2.gz PMDHYOFDFSWQCD-WUXMJOGZSA-N -1 0 468.101 3.387 50 10 JGCARM COc1ccc(-c2c(=O)c3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000001263513 553938111 /nfs/dbraw/zinc/93/81/11/553938111.db2.gz ZHCDOIRDLRHYLV-UHFFFAOYSA-N -1 0 478.467 3.303 50 10 JGCARM COc1ccccc1N1C(=O)[N-]C(=O)/C(=C/c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O ZINC000002104886 554045500 /nfs/dbraw/zinc/04/55/00/554045500.db2.gz PYGRYQAIXOFDBB-ZHZULCJRSA-N -1 0 499.523 3.475 50 10 biogenic JGCARM CC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)[nH]c2ccccc21 ZINC000002397961 554183878 /nfs/dbraw/zinc/18/38/78/554183878.db2.gz LNVWJVOPVGSOCS-PDGQHHTCSA-N -1 0 450.882 3.166 50 10 JGCARM Cc1ccc2nc(NCc3ccco3)c(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c(=O)n2c1 ZINC000002508689 554231195 /nfs/dbraw/zinc/23/11/95/554231195.db2.gz FTRRQJMEYJBFBT-YBEGLDIGSA-N -1 0 484.559 3.274 50 10 JGCARM CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000002730546 554314588 /nfs/dbraw/zinc/31/45/88/554314588.db2.gz STFYRZFAWMPFLO-LICLKQGHSA-N -1 0 473.279 3.057 50 10 JGCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(N2CCOCC2)c(Br)c1 ZINC000008816244 554698078 /nfs/dbraw/zinc/69/80/78/554698078.db2.gz WCAFGIBTDOTXNV-SSZFMOIBSA-N -1 0 487.379 3.029 50 10 JGCARM COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1OC ZINC000008819384 554704544 /nfs/dbraw/zinc/70/45/44/554704544.db2.gz NFMSFMQZVLOQOB-IUXPMGMMSA-N -1 0 475.504 3.158 50 10 JGCARM O=C([O-])c1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)ccc1O ZINC000008819656 554705456 /nfs/dbraw/zinc/70/54/56/554705456.db2.gz VLUJJEZCUHQVPY-NVMNQCDNSA-N -1 0 486.527 3.439 50 10 JGCARM Cc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O ZINC000009281158 555050228 /nfs/dbraw/zinc/05/02/28/555050228.db2.gz JFVDWGCNLORNCJ-VBKFSLOCSA-N -1 0 467.528 3.471 50 10 JGCARM CCOc1cccc(N2C(=O)/C(=C\c3cn(CC(=O)OC)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000009311379 555087707 /nfs/dbraw/zinc/08/77/07/555087707.db2.gz RFDCLXPXCCDIHW-ODLFYWEKSA-N -1 0 463.515 3.044 50 10 JGCARM CCOC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000019877649 555524630 /nfs/dbraw/zinc/52/46/30/555524630.db2.gz WISORWRNAFBANY-ZDLGFXPLSA-N -1 0 451.479 3.175 50 10 JGCARM COC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000013810399 555625532 /nfs/dbraw/zinc/62/55/32/555625532.db2.gz YPHXOSLLJOECIP-ZSOIEALJSA-N -1 0 477.242 3.011 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000022135429 555880733 /nfs/dbraw/zinc/88/07/33/555880733.db2.gz IEEQZQQLZAOYNC-AWNIVKPZSA-N -1 0 476.239 3.041 50 10 JGCARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 ZINC000023385510 556050936 /nfs/dbraw/zinc/05/09/36/556050936.db2.gz KYBWGJHRDVICCY-MRXNPFEDSA-N -1 0 477.608 3.295 50 10 JGCARM Cc1ccc(N2C(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C(=O)[N-]C2=S)cc1C ZINC000016312192 556134504 /nfs/dbraw/zinc/13/45/04/556134504.db2.gz SMMSVMPIUVFHRY-YBEGLDIGSA-N -1 0 490.379 3.327 50 10 JGCARM O=C([O-])CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Sc2ccccc2)SC1=S ZINC000026842396 556264444 /nfs/dbraw/zinc/26/44/44/556264444.db2.gz VYPAZZFJNQGXHE-UVTDQMKNSA-N -1 0 455.542 3.132 50 10 JGCARM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCN(C)CC2)c(=O)c1-c1ccccc1OC ZINC000019682119 556359733 /nfs/dbraw/zinc/35/97/33/556359733.db2.gz UUTNTQCYOXYXIL-UHFFFAOYSA-N -1 0 452.507 3.098 50 10 biogenic JGCARM COC(=O)C[C@H](c1cccc(O)c1)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C(=O)C=C1[O-] ZINC000096115307 569734202 /nfs/dbraw/zinc/73/42/02/569734202.db2.gz QWCKGUMLCHCHGL-CQSZACIVSA-N -1 0 480.425 3.389 50 10 biogenic JGCARM COC(=O)C[C@H](c1cnn2cccnc12)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222834 569739770 /nfs/dbraw/zinc/73/97/70/569739770.db2.gz UHUGRFHMIFGNBV-CQSZACIVSA-N -1 0 473.441 3.315 50 10 biogenic JGCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1O ZINC000096222891 569739796 /nfs/dbraw/zinc/73/97/96/569739796.db2.gz SWTLQCOHBMMJIT-LBPRGKRZSA-N -1 0 478.409 3.438 50 10 biogenic JGCARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100506046 569763128 /nfs/dbraw/zinc/76/31/28/569763128.db2.gz MWENYTVKNHPHHR-DUPNKOKHSA-N -1 0 485.507 3.241 50 10 JGCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1O ZINC000038170758 569799728 /nfs/dbraw/zinc/79/97/28/569799728.db2.gz HHTHESCEGWRIED-SDQBBNPISA-N -1 0 480.214 3.218 50 10 JGCARM O=C(C[C@@H](c1c(O)nc2ccccn2c1=O)C1CCCCC1)NCCc1ccc(O)c(O)c1 ZINC000230454779 570046414 /nfs/dbraw/zinc/04/64/14/570046414.db2.gz RNLOLYXOAVCTGR-GOSISDBHSA-N -1 0 451.523 3.224 50 10 JGCARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 ZINC000001187272 194064928 /nfs/dbraw/zinc/06/49/28/194064928.db2.gz JAZMQVAPMQYGSY-LICLKQGHSA-N -1 0 478.258 3.054 50 10 JGCARM O=C1[N-]C(=O)C(=Cc2cn(CCOc3ccc(Br)cc3)c3ccccc23)C(=O)N1 ZINC000001190654 194065832 /nfs/dbraw/zinc/06/58/32/194065832.db2.gz MPYFXBVCQABILU-UHFFFAOYSA-N -1 0 454.280 3.232 50 10 JGCARM CN(Cc1ccccc1)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCC(=O)[O-])C1=O ZINC000001771747 194136956 /nfs/dbraw/zinc/13/69/56/194136956.db2.gz FHFODKVUAKSIEG-JXAWBTAJSA-N -1 0 494.598 3.397 50 10 JGCARM O=C([O-])c1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001767764 194135331 /nfs/dbraw/zinc/13/53/31/194135331.db2.gz OQAWIZPSBYEYCV-YVLHZVERSA-N -1 0 456.501 3.344 50 10 JGCARM O=C([O-])c1cc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)ccc1O ZINC000001767937 194135651 /nfs/dbraw/zinc/13/56/51/194135651.db2.gz ZTSLRCRGFVBKJL-IUXPMGMMSA-N -1 0 472.500 3.049 50 10 JGCARM COc1cc(/C=C2\SC(=S)N([N-]S(=O)(=O)c3ccc(C)cc3)C2=O)cc(OC)c1OC ZINC000002429313 194161038 /nfs/dbraw/zinc/16/10/38/194161038.db2.gz SHJZBGWNHRNWNL-BOPFTXTBSA-N -1 0 480.589 3.116 50 10 JGCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002993972 194197581 /nfs/dbraw/zinc/19/75/81/194197581.db2.gz NIGCFBBUUMJWTH-XDHOZWIPSA-N -1 0 464.453 3.050 50 10 JGCARM CCOC(=O)N1CCN(c2cc(NCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003958636 194367468 /nfs/dbraw/zinc/36/74/68/194367468.db2.gz VBSAWBHQPLRZNO-UHFFFAOYSA-N -1 0 464.478 3.204 50 10 JGCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(I)o1 ZINC000009892464 195016120 /nfs/dbraw/zinc/01/61/20/195016120.db2.gz SNRDHIGHEFRPBU-XFFZJAGNSA-N -1 0 487.047 3.313 50 10 JGCARM COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)cc3Br)C(=O)[N-]C2=S)cc1 ZINC000009934446 195027079 /nfs/dbraw/zinc/02/70/79/195027079.db2.gz ORBDNJYLOFHXFI-ZSOIEALJSA-N -1 0 477.336 3.306 50 10 JGCARM COc1ccc(N2CCN(C(=O)c3cncc([N-]S(=O)(=O)c4ccc(C)cc4)c3)CC2)cc1 ZINC000020846847 195230083 /nfs/dbraw/zinc/23/00/83/195230083.db2.gz RWGVUBOHUKTDDW-UHFFFAOYSA-N -1 0 466.563 3.162 50 10 JGCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1O ZINC000006214600 519749320 /nfs/dbraw/zinc/74/93/20/519749320.db2.gz ZOPNIMZYHSBZJB-MRXNPFEDSA-N -1 0 463.405 3.499 50 10 JGCARM CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000001200694 520609866 /nfs/dbraw/zinc/60/98/66/520609866.db2.gz ZTFQVPWPPICQMI-ZROIWOOFSA-N -1 0 492.269 3.365 50 10 JGCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OC ZINC000001182340 520623243 /nfs/dbraw/zinc/62/32/43/520623243.db2.gz ITTFHKUHKZJXBN-MLPAPPSSSA-N -1 0 489.278 3.252 50 10 JGCARM CCOc1ccccc1Oc1c(C)oc2c(ccc([O-])c2CN2CCN(CCO)CC2)c1=O ZINC000020412385 521568899 /nfs/dbraw/zinc/56/88/99/521568899.db2.gz LQZIVTQTCDBQGU-UHFFFAOYSA-N -1 0 454.523 3.108 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c(Br)c(Br)c1O ZINC000015011928 521961764 /nfs/dbraw/zinc/96/17/64/521961764.db2.gz VYSRSBVGMXHZRH-YRNVUSSQSA-N -1 0 468.101 3.387 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC ZINC000001176634 521962708 /nfs/dbraw/zinc/96/27/08/521962708.db2.gz AVHUCFLYXMYETH-VGOFMYFVSA-N -1 0 461.268 3.141 50 10 JGCARM COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000027530621 523413804 /nfs/dbraw/zinc/41/38/04/523413804.db2.gz FNJCYTQJCQRCQS-RQZCQDPDSA-N -1 0 458.517 3.242 50 10 JGCARM COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000027530622 523414676 /nfs/dbraw/zinc/41/46/76/523414676.db2.gz UFAJHNCHRWPGMK-LICLKQGHSA-N -1 0 458.517 3.242 50 10 JGCARM C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000016267242 524090339 /nfs/dbraw/zinc/09/03/39/524090339.db2.gz KIHMDQIEWYZRKI-OJSPLJLUSA-N -1 0 474.517 3.297 50 10 JGCARM Cc1c(NC=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000013810300 525820949 /nfs/dbraw/zinc/82/09/49/525820949.db2.gz AFRIBMYPQGFHGI-XSFVSMFZSA-N -1 0 459.506 3.187 50 10 JGCARM O=C([O-])c1ccccc1NC(=O)CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000033373214 526396931 /nfs/dbraw/zinc/39/69/31/526396931.db2.gz OQAWIZPSBYEYCV-LICLKQGHSA-N -1 0 456.501 3.344 50 10 JGCARM CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000000658532 553737669 /nfs/dbraw/zinc/73/76/69/553737669.db2.gz ZXOKIELTXREPQR-NVNXTCNLSA-N -1 0 492.912 3.261 50 10 JGCARM CC1=NN(c2ccccc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(Br)c(C)c2)c1=O ZINC000000677814 553750985 /nfs/dbraw/zinc/75/09/85/553750985.db2.gz GZEVJDCUIPNENX-WJDWOHSUSA-N -1 0 481.306 3.108 50 10 JGCARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(I)c3)C2=O)c1 ZINC000001154657 553918219 /nfs/dbraw/zinc/91/82/19/553918219.db2.gz RDIUGOGOMYDSEF-RIYZIHGNSA-N -1 0 478.242 3.062 50 10 JGCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3cc(Cl)cc(Br)c3O)C2=O)cc1 ZINC000006492055 554546353 /nfs/dbraw/zinc/54/63/53/554546353.db2.gz XAVLFTXWTXEZPS-ZSOIEALJSA-N -1 0 465.687 3.446 50 10 JGCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OC ZINC000008770926 554671030 /nfs/dbraw/zinc/67/10/30/554671030.db2.gz ITTFHKUHKZJXBN-AWNIVKPZSA-N -1 0 489.278 3.456 50 10 JGCARM CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)C(=O)[N-]C2=S)c1 ZINC000009056446 554874765 /nfs/dbraw/zinc/87/47/65/554874765.db2.gz JUPVHHKYTIKFIB-VGOFMYFVSA-N -1 0 477.336 3.393 50 10 JGCARM CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000009311089 555087244 /nfs/dbraw/zinc/08/72/44/555087244.db2.gz OVDAHYASIHRGHV-GZTJUZNOSA-N -1 0 472.881 3.347 50 10 JGCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1I ZINC000009311599 555088070 /nfs/dbraw/zinc/08/80/70/555088070.db2.gz QMAZDACSENDHLO-NTEUORMPSA-N -1 0 462.243 3.275 50 10 JGCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)c1C ZINC000009435999 555207803 /nfs/dbraw/zinc/20/78/03/555207803.db2.gz CIKDVWFNRWJVCK-GDNBJRDFSA-N -1 0 474.311 3.162 50 10 JGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)NCc4ccccc4)cc3)C2=O)cc1 ZINC000013615026 555535999 /nfs/dbraw/zinc/53/59/99/555535999.db2.gz VQUGJZHFIMDBHS-JWGURIENSA-N -1 0 490.541 3.052 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000015008757 555853083 /nfs/dbraw/zinc/85/30/83/555853083.db2.gz IZLXWJMVJSWTPL-STZFKDTASA-N -1 0 457.486 3.483 50 10 JGCARM CSc1nnc2c(n1)O[C@@H](c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])N(C(C)=O)c1ccccc1-2 ZINC000015015681 555856218 /nfs/dbraw/zinc/85/62/18/555856218.db2.gz HMUDIQIGVWRGBS-SFHVURJKSA-N -1 0 470.423 3.227 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1O ZINC000022135456 555881054 /nfs/dbraw/zinc/88/10/54/555881054.db2.gz KZRXVAIUAWTPDJ-VGOFMYFVSA-N -1 0 492.269 3.289 50 10 JGCARM COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000015226245 555887014 /nfs/dbraw/zinc/88/70/14/555887014.db2.gz ARJYGQIOYTYDQJ-UHFFFAOYSA-N -1 0 458.854 3.060 50 10 JGCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21)N1CCCCC1 ZINC000017138211 556224405 /nfs/dbraw/zinc/22/44/05/556224405.db2.gz YFYLHHVFKJPHSF-MOSHPQCFSA-N -1 0 460.490 3.113 50 10 JGCARM COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1OC ZINC000027530617 556291034 /nfs/dbraw/zinc/29/10/34/556291034.db2.gz AJLBGRPAGSZHKW-CAOOACKPSA-N -1 0 475.504 3.158 50 10 JGCARM CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=N)N21 ZINC000032961248 556577785 /nfs/dbraw/zinc/57/77/85/556577785.db2.gz GGEGUVDQDOFFES-AJUKGGFZSA-N -1 0 472.504 3.045 50 10 JGCARM Cc1ccc(N2C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C(=O)[N-]C2=S)cc1Cl ZINC000008450520 569590786 /nfs/dbraw/zinc/59/07/86/569590786.db2.gz RMWSSONFACSIDM-QGOAFFKASA-N -1 0 456.955 3.229 50 10 JGCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000095471482 569723585 /nfs/dbraw/zinc/72/35/85/569723585.db2.gz YQDWCYATUCWXJI-RGEXLXHISA-N -1 0 488.953 3.093 50 10 JGCARM COC(=O)C[C@H](c1cnn(C(C)C)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114012 569733141 /nfs/dbraw/zinc/73/31/41/569733141.db2.gz AOSOYEDHNIHJED-CQSZACIVSA-N -1 0 496.472 3.460 50 10 biogenic JGCARM COC(=O)C[C@H](c1ccncc1)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C(=O)C=C1[O-] ZINC000096221921 569739274 /nfs/dbraw/zinc/73/92/74/569739274.db2.gz ZZSMYMPCTPYKQX-CYBMUJFWSA-N -1 0 465.414 3.078 50 10 biogenic JGCARM COC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3cccc(C)c3)C1=O)CCCC2 ZINC000098086656 569750521 /nfs/dbraw/zinc/75/05/21/569750521.db2.gz IXGVBVYIBOSPAG-RVDMUPIBSA-N -1 0 455.561 3.466 50 10 JGCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(I)cc3)C2=O)c1C ZINC000101123175 569783694 /nfs/dbraw/zinc/78/36/94/569783694.db2.gz AGHOPZOPZAFSOP-GDNBJRDFSA-N -1 0 461.259 3.487 50 10 JGCARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-] ZINC000101346635 569794027 /nfs/dbraw/zinc/79/40/27/569794027.db2.gz MRGRIFWNIYKIMK-WQLSENKSSA-N -1 0 457.244 3.245 50 10 JGCARM O=C([O-])CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2Oc2ccccc2Cl)SC1=S ZINC000102396462 569812797 /nfs/dbraw/zinc/81/27/97/569812797.db2.gz IYMKOGFNHBDEKZ-NTEUORMPSA-N -1 0 473.919 3.426 50 10 JGCARM Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000040221212 569823123 /nfs/dbraw/zinc/82/31/23/569823123.db2.gz YAYYHHFUEJOBKX-GDNBJRDFSA-N -1 0 453.501 3.081 50 10 JGCARM COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O ZINC000169697371 569871522 /nfs/dbraw/zinc/87/15/22/569871522.db2.gz BUGSYAXXPKZOBC-RAZUEPIFSA-N -1 0 472.925 3.374 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OC ZINC000001211705 194071406 /nfs/dbraw/zinc/07/14/06/194071406.db2.gz PHEYBQCCNMGQON-RIYZIHGNSA-N -1 0 475.295 3.450 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1O ZINC000009891823 195015547 /nfs/dbraw/zinc/01/55/47/195015547.db2.gz KZRXVAIUAWTPDJ-AUWJEWJLSA-N -1 0 492.269 3.289 50 10 JGCARM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000009892570 195016448 /nfs/dbraw/zinc/01/64/48/195016448.db2.gz CKWOWPXYPWAPBA-GZTJUZNOSA-N -1 0 454.435 3.152 50 10 JGCARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)[N-]C1=S ZINC000009933804 195025738 /nfs/dbraw/zinc/02/57/38/195025738.db2.gz FLXSYQDXBOVYIA-QGOAFFKASA-N -1 0 486.391 3.425 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c(Br)cc1O ZINC000012630291 195062292 /nfs/dbraw/zinc/06/22/92/195062292.db2.gz HGRZUIRABVPPKL-LFYBBSHMSA-N -1 0 451.273 3.134 50 10 JGCARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2c([O-])c(Cl)cc(Cl)c2O)CC1 ZINC000012773741 195119407 /nfs/dbraw/zinc/11/94/07/195119407.db2.gz OBYOHOKXSCOCDX-UHFFFAOYSA-N -1 0 476.338 3.128 50 10 JGCARM CCC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)[nH]c2ccccc21 ZINC000012861200 195159188 /nfs/dbraw/zinc/15/91/88/195159188.db2.gz FIVBXYXCARQNKW-VKAVYKQESA-N -1 0 476.558 3.077 50 10 biogenic JGCARM CCC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)[nH]c2ccccc21 ZINC000012861664 195159509 /nfs/dbraw/zinc/15/95/09/195159509.db2.gz GRMAYKPMORYUAO-RGEXLXHISA-N -1 0 476.558 3.077 50 10 biogenic JGCARM CCOc1cccc(N2C(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)C(=O)[N-]C2=S)c1 ZINC000016693223 521382857 /nfs/dbraw/zinc/38/28/57/521382857.db2.gz JUPVHHKYTIKFIB-AUWJEWJLSA-N -1 0 477.336 3.393 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001203442 521946201 /nfs/dbraw/zinc/94/62/01/521946201.db2.gz IEEQZQQLZAOYNC-MLPAPPSSSA-N -1 0 476.239 3.041 50 10 JGCARM COC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br ZINC000001184244 523220037 /nfs/dbraw/zinc/22/00/37/523220037.db2.gz HYRDDIBVLOBLEB-CXUHLZMHSA-N -1 0 487.306 3.284 50 10 JGCARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1OC ZINC000002454572 523427327 /nfs/dbraw/zinc/42/73/27/523427327.db2.gz WDJZIUOLNKYCCU-ZDLGFXPLSA-N -1 0 488.543 3.338 50 10 JGCARM CN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O ZINC000009259618 523720085 /nfs/dbraw/zinc/72/00/85/523720085.db2.gz JKUVVJOQLRGRSJ-RIYZIHGNSA-N -1 0 460.240 3.028 50 10 JGCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(O)c(OC)c3)C2=O)cc1 ZINC000009259608 523963111 /nfs/dbraw/zinc/96/31/11/523963111.db2.gz PJPPNTAWTXSPPF-ZSOIEALJSA-N -1 0 492.269 3.234 50 10 JGCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)c1 ZINC000002979219 524410943 /nfs/dbraw/zinc/41/09/43/524410943.db2.gz NYIISRPAHNPUTM-MHWRWJLKSA-N -1 0 474.311 3.162 50 10 JGCARM COC(=O)C[C@@H](c1ccncc1)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C(=O)C=C1[O-] ZINC000096221920 536313081 /nfs/dbraw/zinc/31/30/81/536313081.db2.gz ZZSMYMPCTPYKQX-ZDUSSCGKSA-N -1 0 465.414 3.078 50 10 biogenic JGCARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 ZINC000000677030 553750776 /nfs/dbraw/zinc/75/07/76/553750776.db2.gz CKANWESAFBMMEM-LFYBBSHMSA-N -1 0 466.085 3.402 50 10 JGCARM CCOC(=O)COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Br)c2)C1=O ZINC000001184037 553929878 /nfs/dbraw/zinc/92/98/78/553929878.db2.gz PUQCXJNYQOKZBC-MHWRWJLKSA-N -1 0 473.279 3.057 50 10 JGCARM NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CCCCCC(=O)[O-])C3=O)o2)cc1 ZINC000002288677 554134088 /nfs/dbraw/zinc/13/40/88/554134088.db2.gz WMDIJJPXQYFCRR-SFQUDFHCSA-N -1 0 480.589 3.440 50 10 JGCARM COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000002873407 554396921 /nfs/dbraw/zinc/39/69/21/554396921.db2.gz UCCUUARGGLSPEC-RIYZIHGNSA-N -1 0 477.336 3.306 50 10 JGCARM COc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)cc1 ZINC000006038761 554500533 /nfs/dbraw/zinc/50/05/33/554500533.db2.gz BUOKURPEUWRCIY-QNGOZBTKSA-N -1 0 492.513 3.075 50 10 JGCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000008871926 554767846 /nfs/dbraw/zinc/76/78/46/554767846.db2.gz OAHBPJDICLGKSG-INIZCTEOSA-N -1 0 490.412 3.268 50 10 JGCARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)c1 ZINC000008974736 554846130 /nfs/dbraw/zinc/84/61/30/554846130.db2.gz JSLJZPVWYNPLOV-UWXVCKHVSA-N -1 0 451.483 3.138 50 10 JGCARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1 ZINC000009546578 555342315 /nfs/dbraw/zinc/34/23/15/555342315.db2.gz HOQGADCMKWHERP-UHFFFAOYSA-N -1 0 465.329 3.366 50 10 JGCARM COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000013800572 555621099 /nfs/dbraw/zinc/62/10/99/555621099.db2.gz JZWFGPSTPFEVGR-MFOYZWKCSA-N -1 0 498.358 3.408 50 10 JGCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)c(Br)cc1O ZINC000013940262 555650534 /nfs/dbraw/zinc/65/05/34/555650534.db2.gz VPCVTIWFOIYRQX-RIYZIHGNSA-N -1 0 477.336 3.393 50 10 JGCARM CCOC(=O)CSCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000013942400 555653200 /nfs/dbraw/zinc/65/32/00/555653200.db2.gz XCMAYLJGQDJBDK-UYRXBGFRSA-N -1 0 498.557 3.345 50 10 JGCARM COc1ccc(OC)c(S(=O)(=O)[N-]c2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)c1 ZINC000024101577 556121585 /nfs/dbraw/zinc/12/15/85/556121585.db2.gz KVKUOSMBMXESBJ-HNNXBMFYSA-N -1 0 480.608 3.354 50 10 JGCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OC(=O)c4ccccc4)c(OC)c3)C2=O)cc1 ZINC000027534268 556293760 /nfs/dbraw/zinc/29/37/60/556293760.db2.gz VMFZCQTZPJEGPZ-ZHZULCJRSA-N -1 0 472.453 3.162 50 10 JGCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)ccc1OCC(N)=O ZINC000085876851 569715906 /nfs/dbraw/zinc/71/59/06/569715906.db2.gz MYCSXNDPBMMNKN-UHFFFAOYSA-N -1 0 478.461 3.156 50 10 biogenic JGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3nc(Br)ccc3Br)C2=O)cc1 ZINC000095471123 569723409 /nfs/dbraw/zinc/72/34/09/569723409.db2.gz HZVKWEAIGCOSPB-FLIBITNWSA-N -1 0 480.116 3.494 50 10 JGCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)NCc4ccccc4)cc3)C2=O)c1 ZINC000095471477 569723622 /nfs/dbraw/zinc/72/36/22/569723622.db2.gz KIXRLKKWLXTPDP-JWGURIENSA-N -1 0 490.541 3.052 50 10 JGCARM COC(=O)C[C@@H](c1cccc(O)c1)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C(=O)C=C1[O-] ZINC000096115306 569734268 /nfs/dbraw/zinc/73/42/68/569734268.db2.gz QWCKGUMLCHCHGL-AWEZNQCLSA-N -1 0 480.425 3.389 50 10 biogenic JGCARM COC(=O)C[C@H]1c2cccnc2Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096222365 569739513 /nfs/dbraw/zinc/73/95/13/569739513.db2.gz CWNQBIJFLGGPDN-LBPRGKRZSA-N -1 0 463.398 3.478 50 10 biogenic JGCARM COc1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096222308 569739533 /nfs/dbraw/zinc/73/95/33/569739533.db2.gz JMPMALGZALIRCH-GFCCVEGCSA-N -1 0 478.409 3.438 50 10 biogenic JGCARM COC(=O)C[C@@H](c1cnn2cccnc12)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222832 569739785 /nfs/dbraw/zinc/73/97/85/569739785.db2.gz UHUGRFHMIFGNBV-AWEZNQCLSA-N -1 0 473.441 3.315 50 10 biogenic JGCARM Cc1c(NC=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100125893 569753420 /nfs/dbraw/zinc/75/34/20/569753420.db2.gz AFRIBMYPQGFHGI-ZHZULCJRSA-N -1 0 459.506 3.187 50 10 JGCARM COC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccccc3F)C1=O)CCCC2 ZINC000101316960 569792785 /nfs/dbraw/zinc/79/27/85/569792785.db2.gz GZBYOZOFGWBMNM-ZRDIBKRKSA-N -1 0 459.524 3.296 50 10 JGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ncc(Br)cc3Br)C2=O)cc1 ZINC000103872297 569838696 /nfs/dbraw/zinc/83/86/96/569838696.db2.gz UZSUNNUMJPQCDX-XYOKQWHBSA-N -1 0 480.116 3.494 50 10 JGCARM CCc1ccc([C@@H]2CC(c3ccc(O)cc3)=NN2C2=NC(=O)[C@H](CC(=O)N[C@@H](C)C(=O)[O-])S2)cc1 ZINC000252498456 570082299 /nfs/dbraw/zinc/08/22/99/570082299.db2.gz RCLRMULGNWZCSF-WVFSVQOHSA-N -1 0 494.573 3.083 50 10 JGCARM O=C(COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O)Nc1ccc(F)c(F)c1F ZINC000003265283 194256245 /nfs/dbraw/zinc/25/62/45/194256245.db2.gz LUHCCUSVUMCFAE-UHFFFAOYSA-N -1 0 486.449 3.467 50 10 JGCARM Cc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)[N-]C2=S)cc1C ZINC000003345618 194292867 /nfs/dbraw/zinc/29/28/67/194292867.db2.gz BYQRMLYCEZEYIX-MDWZMJQESA-N -1 0 452.273 3.332 50 10 JGCARM CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)cc(OC)c3O)C(=O)[N-]C2=S)c1 ZINC000009933313 195025090 /nfs/dbraw/zinc/02/50/90/195025090.db2.gz ICTWHTLWJCZPRH-OVCLIPMQSA-N -1 0 477.336 3.393 50 10 JGCARM COC(=O)c1ccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)cc2OC)cc1 ZINC000012619410 195056156 /nfs/dbraw/zinc/05/61/56/195056156.db2.gz LTUGQUNYMVHWSZ-ZDLGFXPLSA-N -1 0 473.528 3.347 50 10 JGCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000009299702 521954001 /nfs/dbraw/zinc/95/40/01/521954001.db2.gz LBIURATWTDHWTR-VCHYOVAHSA-N -1 0 472.544 3.307 50 10 JGCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 ZINC000008663759 524392700 /nfs/dbraw/zinc/39/27/00/524392700.db2.gz YROHFXSBWZKXHE-KGENOOAVSA-N -1 0 488.500 3.015 50 10 JGCARM COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)cc1 ZINC000000886174 553824836 /nfs/dbraw/zinc/82/48/36/553824836.db2.gz XQGIRIPJSJRQKF-BOPFTXTBSA-N -1 0 460.398 3.128 50 10 JGCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OC)c(OC)c3)C2=O)cc1 ZINC000006645192 554557457 /nfs/dbraw/zinc/55/74/57/554557457.db2.gz BBSRGVSHUJSZNW-ZSOIEALJSA-N -1 0 461.268 3.141 50 10 JGCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)c1 ZINC000006768135 554557756 /nfs/dbraw/zinc/55/77/56/554557756.db2.gz NYIISRPAHNPUTM-YBEGLDIGSA-N -1 0 474.311 3.162 50 10 JGCARM Cc1ccc(N2C(=O)/C(=C\c3ccc(I)o3)C(=O)[N-]C2=S)c(C)c1 ZINC000006795945 554558006 /nfs/dbraw/zinc/55/80/06/554558006.db2.gz DZJSYRNFNCFAKD-WQLSENKSSA-N -1 0 452.273 3.332 50 10 JGCARM CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(Cl)c2)c1=O ZINC000008430002 554582942 /nfs/dbraw/zinc/58/29/42/554582942.db2.gz SHHVCQWTSVQGGI-BOPFTXTBSA-N -1 0 450.882 3.308 50 10 JGCARM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(OC)c(OC)cc1C(=O)OC ZINC000009060718 554878817 /nfs/dbraw/zinc/87/88/17/554878817.db2.gz RWUNJWFTLVPXQB-HMAPJEAMSA-N -1 0 467.478 3.142 50 10 JGCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(N2CCOCC2)c(Cl)c1 ZINC000009357738 555122535 /nfs/dbraw/zinc/12/25/35/555122535.db2.gz AMBBGASHZYWFSU-FOWTUZBSSA-N -1 0 461.305 3.409 50 10 JGCARM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009465500 555239897 /nfs/dbraw/zinc/23/98/97/555239897.db2.gz DSYZVQFVZWKFQM-UHFFFAOYSA-N -1 0 479.536 3.054 50 10 JGCARM COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)c2C)cc1 ZINC000013785823 555618448 /nfs/dbraw/zinc/61/84/48/555618448.db2.gz ZWSWPQJCIDCQTL-JAIQZWGSSA-N -1 0 487.468 3.480 50 10 JGCARM Cc1c(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c(=O)oc2c1cc1c3c2CCCN3CCC1 ZINC000013813921 555629095 /nfs/dbraw/zinc/62/90/95/555629095.db2.gz WZMCJSCKXYQFKG-HYARGMPZSA-N -1 0 483.524 3.462 50 10 JGCARM CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCN(CCO)CC2)c1[O-] ZINC000020109630 555645505 /nfs/dbraw/zinc/64/55/05/555645505.db2.gz UGZXBLCZBUCFHO-UHFFFAOYSA-N -1 0 465.575 3.448 50 10 JGCARM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCN(C)CC2)c(=O)c1-c1ccc(OC)c(OC)c1 ZINC000020114046 555651769 /nfs/dbraw/zinc/65/17/69/555651769.db2.gz YZVGBXXHBXAQQK-UHFFFAOYSA-N -1 0 482.533 3.107 50 10 biogenic JGCARM CC(C)C[C@H](C(=O)[O-])N1C(=O)C[C@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O ZINC000011859655 555839179 /nfs/dbraw/zinc/83/91/79/555839179.db2.gz WVLJUXXGVUCSBV-ZRSOQINSSA-N -1 0 458.561 3.071 50 10 JGCARM CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)OC)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000012342337 555954945 /nfs/dbraw/zinc/95/49/45/555954945.db2.gz XJVHKYOBSACAMW-XDHOZWIPSA-N -1 0 463.515 3.044 50 10 JGCARM COc1ccccc1NS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000015723128 555958016 /nfs/dbraw/zinc/95/80/16/555958016.db2.gz UVZVSIQAWMULNM-CYVLTUHYSA-N -1 0 492.513 3.075 50 10 JGCARM CN1CCN(c2ccc(C=C3C(=O)[N-]C(=S)N(c4cccc(Br)c4)C3=O)o2)CC1 ZINC000012363129 555958569 /nfs/dbraw/zinc/95/85/69/555958569.db2.gz RGVFYEVIFFEMKB-VBKFSLOCSA-N -1 0 475.368 3.466 50 10 JGCARM COC(=O)c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc1 ZINC000012363047 555958650 /nfs/dbraw/zinc/95/86/50/555958650.db2.gz PJXKDGZHTOIVGT-GDNBJRDFSA-N -1 0 459.321 3.375 50 10 JGCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)c1 ZINC000017167195 556230395 /nfs/dbraw/zinc/23/03/95/556230395.db2.gz KFLAVTNBWHBATF-YVLHZVERSA-N -1 0 476.894 3.193 50 10 JGCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)c(O)cc1O ZINC000032194001 556433436 /nfs/dbraw/zinc/43/34/36/556433436.db2.gz DENCRQBRQNSFLE-NYYWCZLTSA-N -1 0 498.152 3.454 50 10 JGCARM O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221357 569738819 /nfs/dbraw/zinc/73/88/19/569738819.db2.gz XZWQMHOPHFEGIM-LBPRGKRZSA-N -1 0 476.393 3.452 50 10 biogenic JGCARM COC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccc(F)cc3)C1=O)CCCC2 ZINC000098086657 569750538 /nfs/dbraw/zinc/75/05/38/569750538.db2.gz SWOKLPPZVCHTFR-GXDHUFHOSA-N -1 0 459.524 3.296 50 10 JGCARM O=C(c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCOCC1 ZINC000100464176 569761755 /nfs/dbraw/zinc/76/17/55/569761755.db2.gz XUHLZOXLTUSAPX-QGOAFFKASA-N -1 0 454.870 3.232 50 10 JGCARM CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100507665 569763217 /nfs/dbraw/zinc/76/32/17/569763217.db2.gz CMLDSMMWPTUKPS-RCCKNPSSSA-N -1 0 454.552 3.043 50 10 JGCARM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000100639647 569765870 /nfs/dbraw/zinc/76/58/70/569765870.db2.gz KWMHLXLINLFRFA-HMAPJEAMSA-N -1 0 480.480 3.370 50 10 JGCARM Cc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3cccc4c3C(=O)C3=CCC=C[C@@H]3C4=O)c2=O)cc1 ZINC000101125382 569783740 /nfs/dbraw/zinc/78/37/40/569783740.db2.gz AZMOJJDYAQZQGS-ZAODVUJUSA-N -1 0 453.454 3.311 50 10 JGCARM COc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000101135563 569784120 /nfs/dbraw/zinc/78/41/20/569784120.db2.gz KUOBXOWTGPATGZ-STZFKDTASA-N -1 0 496.479 3.070 50 10 JGCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(N2CCOCC2)c(Br)c1 ZINC000102047936 569809254 /nfs/dbraw/zinc/80/92/54/569809254.db2.gz WCAFGIBTDOTXNV-DTQAZKPQSA-N -1 0 487.379 3.029 50 10 JGCARM O=C([O-])CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(Cl)cc2)SC1=S ZINC000040221175 569823137 /nfs/dbraw/zinc/82/31/37/569823137.db2.gz MSQIGQSLTQCGIH-ZROIWOOFSA-N -1 0 473.919 3.426 50 10 JGCARM CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(Cl)c2)c1=O ZINC000103790700 569838143 /nfs/dbraw/zinc/83/81/43/569838143.db2.gz NLVGILDULOZOFC-MHWRWJLKSA-N -1 0 457.273 3.344 50 10 JGCARM CCCCN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3O)[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000248160474 570075843 /nfs/dbraw/zinc/07/58/43/570075843.db2.gz GSEQTUNUCZMITJ-DLRJPAPCSA-N -1 0 467.360 3.070 50 10 JGCARM CCc1ccc([C@@H]2CC(c3ccc(O)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)N[C@H](C)C(=O)[O-])S2)cc1 ZINC000252498454 570082271 /nfs/dbraw/zinc/08/22/71/570082271.db2.gz RCLRMULGNWZCSF-PUCZYUMASA-N -1 0 494.573 3.083 50 10 JGCARM CCc1ccc([C@@H]2CC(c3ccc(O)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)N[C@@H](C)C(=O)[O-])S2)cc1 ZINC000252498455 570082281 /nfs/dbraw/zinc/08/22/81/570082281.db2.gz RCLRMULGNWZCSF-SZFUDVHCSA-N -1 0 494.573 3.083 50 10 JGCARM COc1cccc(/C=C2\SC(=S)N([N-]S(=O)(=O)c3ccc(C)cc3)C2=O)c1OC ZINC000002454414 194161364 /nfs/dbraw/zinc/16/13/64/194161364.db2.gz CCMPMJFAVXVNCO-WJDWOHSUSA-N -1 0 450.563 3.107 50 10 JGCARM CCOC(=O)COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000002943460 194175541 /nfs/dbraw/zinc/17/55/41/194175541.db2.gz NGNMNSDNKZOFDH-LFIBNONCSA-N -1 0 487.306 3.366 50 10 JGCARM CCOc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)OC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009933314 195024947 /nfs/dbraw/zinc/02/49/47/195024947.db2.gz UCJQNOVEEMPMLI-GZTJUZNOSA-N -1 0 470.503 3.317 50 10 JGCARM CN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)N(C)C1=O ZINC000009891793 195015151 /nfs/dbraw/zinc/01/51/51/195015151.db2.gz FICBHMSLWHQMOA-UHFFFAOYSA-N -1 0 473.279 3.160 50 10 JGCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(C(=O)OC)cc4)C3=O)o2)cc1 ZINC000033333437 521459051 /nfs/dbraw/zinc/45/90/51/521459051.db2.gz LHIVFNJSCXAQGD-XSFVSMFZSA-N -1 0 460.442 3.371 50 10 JGCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c(O)cc1O ZINC000001198634 527055894 /nfs/dbraw/zinc/05/58/94/527055894.db2.gz AQMJESKJUYMLEH-VZUCSPMQSA-N -1 0 453.701 3.345 50 10 JGCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C(=O)OC)cc4)C3=O)o2)cc1 ZINC000000666846 553742877 /nfs/dbraw/zinc/74/28/77/553742877.db2.gz LHIVFNJSCXAQGD-ZHZULCJRSA-N -1 0 460.442 3.371 50 10 JGCARM Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)[N-]C2=S)c(C)c1 ZINC000000693785 553759640 /nfs/dbraw/zinc/75/96/40/553759640.db2.gz AAVBPWDVBYWZHI-XNTDXEJSSA-N -1 0 490.379 3.327 50 10 JGCARM O=C([O-])CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(F)cc2)SC1=S ZINC000002244887 554110830 /nfs/dbraw/zinc/11/08/30/554110830.db2.gz DGIXYDXAKZEXFA-PTNGSMBKSA-N -1 0 471.491 3.302 50 10 JGCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000009310000 555085536 /nfs/dbraw/zinc/08/55/36/555085536.db2.gz MLHAUFHHASTRJO-MFOYZWKCSA-N -1 0 474.385 3.177 50 10 JGCARM COc1ccccc1NC(=O)COc1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1OC ZINC000009310469 555086237 /nfs/dbraw/zinc/08/62/37/555086237.db2.gz JUHLXUVDQNHOPP-XMHGGMMESA-N -1 0 473.485 3.183 50 10 JGCARM CCOc1ccc(N2C(=O)/C(=C\c3cn(CC(=O)OC)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000009311798 555088302 /nfs/dbraw/zinc/08/83/02/555088302.db2.gz XJVHKYOBSACAMW-UNOMPAQXSA-N -1 0 463.515 3.044 50 10 JGCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009339673 555108151 /nfs/dbraw/zinc/10/81/51/555108151.db2.gz DCYODVLGXZJHMZ-HMAPJEAMSA-N -1 0 495.491 3.466 50 10 JGCARM NC(=O)C1CCN(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)CC1 ZINC000009421012 555187009 /nfs/dbraw/zinc/18/70/09/555187009.db2.gz LFJBUJBQZIMXAM-BMRADRMJSA-N -1 0 455.646 3.481 50 10 JGCARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 ZINC000013172076 555369125 /nfs/dbraw/zinc/36/91/25/555369125.db2.gz UCVDTCLEXQYAMI-NBVRZTHBSA-N -1 0 484.578 3.302 50 10 JGCARM COc1ccc(CCNC(=O)c2c[n-]n3c2nc(C)c(Cc2ccccc2F)c3=O)cc1OC ZINC000009597697 555414718 /nfs/dbraw/zinc/41/47/18/555414718.db2.gz BTWWCDPLDOZFIT-UHFFFAOYSA-N -1 0 464.497 3.463 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(I)c1O ZINC000009763408 555488816 /nfs/dbraw/zinc/48/88/16/555488816.db2.gz NGOPJBFUHXSLQR-LFYBBSHMSA-N -1 0 470.650 3.120 50 10 JGCARM COc1ccc(N2CCN(C3=N[C@H](CC(=O)Nc4ccc(Oc5ccccc5)cc4)C([O-])=N3)CC2)cc1 ZINC000020249066 555743453 /nfs/dbraw/zinc/74/34/53/555743453.db2.gz VLLUNMQJAVTCQQ-RUZDIDTESA-N -1 0 499.571 3.493 50 10 JGCARM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc4nsnc43)cc2)C1 ZINC000020568919 555822348 /nfs/dbraw/zinc/82/23/48/555822348.db2.gz GDNIZRJQXMQSHV-OKILXGFUSA-N -1 0 466.610 3.159 50 10 JGCARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(I)c(O)c(OC)c2)C1=O ZINC000015837581 556020869 /nfs/dbraw/zinc/02/08/69/556020869.db2.gz XNJAVNOJBMVIQQ-JYRVWZFOSA-N -1 0 492.269 3.234 50 10 JGCARM COc1ccc(OC)c(S(=O)(=O)[N-]c2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)c1 ZINC000024101579 556121602 /nfs/dbraw/zinc/12/16/02/556121602.db2.gz KVKUOSMBMXESBJ-OAHLLOKOSA-N -1 0 480.608 3.354 50 10 JGCARM Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)c2ccccc21 ZINC000016731971 556155149 /nfs/dbraw/zinc/15/51/49/556155149.db2.gz FNXMESCNNDLUFG-VZCXRCSSSA-N -1 0 495.582 3.335 50 10 JGCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OC(=O)c4cccs4)c(OC)c3)C2=O)cc1 ZINC000032099538 556415886 /nfs/dbraw/zinc/41/58/86/556415886.db2.gz DYWWXTMPBSOIJD-ATVHPVEESA-N -1 0 478.482 3.224 50 10 JGCARM COC(=O)C[C@@H](c1cccnc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114273 569733324 /nfs/dbraw/zinc/73/33/24/569733324.db2.gz ZSASZHWOEMYPMB-ZDUSSCGKSA-N -1 0 465.414 3.078 50 10 biogenic JGCARM COC(=O)C[C@H](c1cnn(C)c1C)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220943 569738624 /nfs/dbraw/zinc/73/86/24/569738624.db2.gz JZMMZYPAGLFJCV-CQSZACIVSA-N -1 0 450.447 3.314 50 10 biogenic JGCARM COC(=O)C[C@@H]1c2cccnc2Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096222363 569739392 /nfs/dbraw/zinc/73/93/92/569739392.db2.gz CWNQBIJFLGGPDN-GFCCVEGCSA-N -1 0 463.398 3.478 50 10 biogenic JGCARM COc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)cc1 ZINC000101350152 569793955 /nfs/dbraw/zinc/79/39/55/569793955.db2.gz BUOKURPEUWRCIY-RCCKNPSSSA-N -1 0 492.513 3.075 50 10 JGCARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765315 569804274 /nfs/dbraw/zinc/80/42/74/569804274.db2.gz XNUQMCUTJTUBAD-LJQANCHMSA-N -1 0 481.940 3.039 50 10 JGCARM Cc1ccc(N2C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C(=O)[N-]C2=S)cc1Cl ZINC000104803630 569846394 /nfs/dbraw/zinc/84/63/94/569846394.db2.gz RMWSSONFACSIDM-AQTBWJFISA-N -1 0 456.955 3.229 50 10 JGCARM CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000105801489 569853459 /nfs/dbraw/zinc/85/34/59/569853459.db2.gz SGXQSPRABOPXPZ-WOJGMQOQSA-N -1 0 450.882 3.308 50 10 JGCARM CCCCN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3O)[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000248160477 570075847 /nfs/dbraw/zinc/07/58/47/570075847.db2.gz GSEQTUNUCZMITJ-GRXQJBFDSA-N -1 0 467.360 3.070 50 10 JGCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc(I)c1O ZINC000001436612 194120255 /nfs/dbraw/zinc/12/02/55/194120255.db2.gz IMPJQDWVMYJJKY-RIYZIHGNSA-N -1 0 464.259 3.165 50 10 JGCARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001750300 194134230 /nfs/dbraw/zinc/13/42/30/194134230.db2.gz NRNVVHFJHOAZGF-ZOAHYWAASA-N -1 0 473.395 3.179 50 10 JGCARM O=C([O-])CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000002494297 194161870 /nfs/dbraw/zinc/16/18/70/194161870.db2.gz FDQJDAAZHWTNNG-UHFFFAOYSA-N -1 0 486.484 3.481 50 10 JGCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3ccccc3NC(C)=O)C2=O)cc1OC ZINC000102889651 130371213 /nfs/dbraw/zinc/37/12/13/130371213.db2.gz QOHPGBNXTMCGOY-SSZFMOIBSA-N -1 0 452.467 3.119 50 10 JGCARM CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000001185897 520800085 /nfs/dbraw/zinc/80/00/85/520800085.db2.gz JMPYIOPFPDEMTC-GZTJUZNOSA-N -1 0 473.279 3.057 50 10 JGCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ncc(Br)cc1Br ZINC000016488293 527048301 /nfs/dbraw/zinc/04/83/01/527048301.db2.gz GKTJXYVGWKJKHS-FLIBITNWSA-N -1 0 466.089 3.185 50 10 JGCARM O=C1NC(=S)S/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000016383337 527056936 /nfs/dbraw/zinc/05/69/36/527056936.db2.gz UWZSTBUXXVVCKT-XVNBXDOJSA-N -1 0 489.097 3.090 50 10 JGCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000002101140 554042633 /nfs/dbraw/zinc/04/26/33/554042633.db2.gz BBHOMUNUAXFZEW-MTMYEVCSSA-N -1 0 470.327 3.043 50 10 biogenic JGCARM CC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)[nH]c2ccccc21 ZINC000002345425 554158377 /nfs/dbraw/zinc/15/83/77/554158377.db2.gz WBNVWCWJVXWNQA-PDGQHHTCSA-N -1 0 495.333 3.275 50 10 JGCARM CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000002878712 554400252 /nfs/dbraw/zinc/40/02/52/554400252.db2.gz ZIPXLJPGNHOLEQ-RIYZIHGNSA-N -1 0 477.336 3.393 50 10 JGCARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)ccc1Br ZINC000006768512 554558024 /nfs/dbraw/zinc/55/80/24/554558024.db2.gz FRXNDEDUALOUHP-XGICHPGQSA-N -1 0 474.223 3.061 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OC(C)=O ZINC000008496683 554600878 /nfs/dbraw/zinc/60/08/78/554600878.db2.gz HIAHMCRLZOBVJB-PXNMLYILSA-N -1 0 459.296 3.461 50 10 JGCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)cc1 ZINC000008829826 554719945 /nfs/dbraw/zinc/71/99/45/554719945.db2.gz QALIHEAITYRYDK-AQTBWJFISA-N -1 0 476.441 3.146 50 10 JGCARM CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000008843032 554740296 /nfs/dbraw/zinc/74/02/96/554740296.db2.gz ICFYVNNSVLQMHX-UNOMPAQXSA-N -1 0 451.460 3.098 50 10 JGCARM CCCN(CCC)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCC(=O)[O-])C1=O ZINC000013513080 555484139 /nfs/dbraw/zinc/48/41/39/555484139.db2.gz YJMBGEOJOSEOSC-PEZBUJJGSA-N -1 0 474.608 3.387 50 10 JGCARM COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000013801246 555621888 /nfs/dbraw/zinc/62/18/88/555621888.db2.gz RUTTWPHIRZXGIF-MFOYZWKCSA-N -1 0 482.290 3.243 50 10 JGCARM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(CCO)CC2)c1[O-] ZINC000020109677 555645519 /nfs/dbraw/zinc/64/55/19/555645519.db2.gz FDINCZJIYWRVCV-UHFFFAOYSA-N -1 0 476.577 3.033 50 10 biogenic JGCARM CCOC(=O)c1ccc(N2C(=O)CC(N3C(=O)C(=Cc4cccs4)SC3=S)=C2[O-])cc1 ZINC000010386588 555704704 /nfs/dbraw/zinc/70/47/04/555704704.db2.gz BTKKWGUHRLDKCV-CCAPLTMGSA-N -1 0 472.569 3.458 50 10 JGCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000015798978 556007408 /nfs/dbraw/zinc/00/74/08/556007408.db2.gz UAVRKCKKZNLYJW-UHFFFAOYSA-N -1 0 465.687 3.440 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(I)c1OC ZINC000015835742 556020691 /nfs/dbraw/zinc/02/06/91/556020691.db2.gz YZMYEBGGXJGADS-XFFZJAGNSA-N -1 0 496.232 3.114 50 10 JGCARM COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc(OC)c1OC ZINC000016901431 556173249 /nfs/dbraw/zinc/17/32/49/556173249.db2.gz OVCXPCJGAOXUKL-MFOYZWKCSA-N -1 0 488.543 3.251 50 10 JGCARM CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(Cl)c2)c1=O ZINC000017136190 556223811 /nfs/dbraw/zinc/22/38/11/556223811.db2.gz NLVGILDULOZOFC-YBEGLDIGSA-N -1 0 457.273 3.344 50 10 JGCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)cc1O ZINC000027530506 556290742 /nfs/dbraw/zinc/29/07/42/556290742.db2.gz GGMMNBODULCFQO-GIJQJNRQSA-N -1 0 486.527 3.439 50 10 JGCARM O=C([O-])CN1C(=O)C(=C2C(=O)Nc3c2cc(Br)cc3Br)SC1=S ZINC000057200194 569594556 /nfs/dbraw/zinc/59/45/56/569594556.db2.gz TZRBEACCKCGPQK-NTMALXAHSA-N -1 0 478.143 3.469 50 10 JGCARM COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCC(C(=O)[O-])CC3)c2=O)cc1 ZINC000094993366 569721443 /nfs/dbraw/zinc/72/14/43/569721443.db2.gz GKAZLUGLGBDEOD-UHFFFAOYSA-N -1 0 453.447 3.374 50 10 JGCARM COC(=O)C[C@@H](c1cnn(C(C)C)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114013 569733024 /nfs/dbraw/zinc/73/30/24/569733024.db2.gz AOSOYEDHNIHJED-AWEZNQCLSA-N -1 0 496.472 3.460 50 10 biogenic JGCARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(S(N)(=O)=O)cc4)c3=O)n2)cc1 ZINC000100524982 569763606 /nfs/dbraw/zinc/76/36/06/569763606.db2.gz GFTVOBFXJOFBRF-IUBFCHALSA-N -1 0 470.536 3.341 50 10 JGCARM Cc1c(NC=C2C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000101087122 569782035 /nfs/dbraw/zinc/78/20/35/569782035.db2.gz ZVLBDBGUHUDFLX-ZHZULCJRSA-N -1 0 475.574 3.352 50 10 JGCARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765308 569804291 /nfs/dbraw/zinc/80/42/91/569804291.db2.gz XNUQMCUTJTUBAD-IBGZPJMESA-N -1 0 481.940 3.039 50 10 JGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)NCc4ccccc4)cc3)C2=O)cc1 ZINC000103255499 569834161 /nfs/dbraw/zinc/83/41/61/569834161.db2.gz VQUGJZHFIMDBHS-CJLVFECKSA-N -1 0 490.541 3.052 50 10 JGCARM O=C(C[C@H](c1ccc2ncccc2c1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217738381 569881303 /nfs/dbraw/zinc/88/13/03/569881303.db2.gz PLRAXRBRZCYMKK-HXUWFJFHSA-N -1 0 496.523 3.240 50 10 JGCARM Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Br)c2)C1=O ZINC000001126918 194036746 /nfs/dbraw/zinc/03/67/46/194036746.db2.gz KLTUDRTXWGIJJR-XDHOZWIPSA-N -1 0 470.323 3.261 50 10 JGCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(I)c1OCC ZINC000001134292 194041060 /nfs/dbraw/zinc/04/10/60/194041060.db2.gz XOBZWTDLYNCEKV-KPKJPENVSA-N -1 0 493.344 3.374 50 10 JGCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000001767759 194135342 /nfs/dbraw/zinc/13/53/42/194135342.db2.gz UQYPEJMTAKTZIV-YVLHZVERSA-N -1 0 456.501 3.344 50 10 JGCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000002977741 194191903 /nfs/dbraw/zinc/19/19/03/194191903.db2.gz IGXOIFOHCBCXKF-UHFFFAOYSA-N -1 0 451.262 3.209 50 10 JGCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c2ccccc21 ZINC000002993428 194197189 /nfs/dbraw/zinc/19/71/89/194197189.db2.gz WAYRUWSLNLNMIP-DEDYPNTBSA-N -1 0 476.558 3.384 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(I)c1O ZINC000003002913 194199580 /nfs/dbraw/zinc/19/95/80/194199580.db2.gz QQPDORVCJSPURI-UXBLZVDNSA-N -1 0 498.660 3.325 50 10 JGCARM O=C([O-])c1ccc2c(c1)nc1n(c2=O)CC/C1=C\c1cc2ccccc2nc1N1CCOCC1 ZINC000012820597 195149165 /nfs/dbraw/zinc/14/91/65/195149165.db2.gz LILRYORFNPHOOB-SAPNQHFASA-N -1 0 454.486 3.424 50 10 JGCARM CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000012474798 520501701 /nfs/dbraw/zinc/50/17/01/520501701.db2.gz FHMCUTLAPLXKED-QGOAFFKASA-N -1 0 462.481 3.315 50 10 JGCARM CCc1cccc2c(C=C3C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)cn(CC(N)=O)c21 ZINC000033333456 521786017 /nfs/dbraw/zinc/78/60/17/521786017.db2.gz VVBFBNUUTJHQSH-VCHYOVAHSA-N -1 0 450.495 3.500 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O ZINC000016194976 521962830 /nfs/dbraw/zinc/96/28/30/521962830.db2.gz OPXRHKNVHULYIC-WUXMJOGZSA-N -1 0 451.660 3.483 50 10 JGCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccccc1Cl ZINC000002916057 522311490 /nfs/dbraw/zinc/31/14/90/522311490.db2.gz JMJYIVIBLWNHNL-UHFFFAOYSA-N -1 0 465.687 3.440 50 10 JGCARM COc1cc(OC)c(OC)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000001153816 522818377 /nfs/dbraw/zinc/81/83/77/522818377.db2.gz SDLOYJOXYCFWOR-RIYZIHGNSA-N -1 0 461.268 3.141 50 10 JGCARM COc1ccc([C@H](c2sc3ncnn3c2[O-])N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022609483 525382026 /nfs/dbraw/zinc/38/20/26/525382026.db2.gz XDXUJFZVYJOWQU-HXUWFJFHSA-N -1 0 451.552 3.425 50 10 JGCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c(N3CCC(C)CC3)nc12 ZINC000016156537 525454460 /nfs/dbraw/zinc/45/44/60/525454460.db2.gz KEVKHHQOWFHWEW-LGMDPLHJSA-N -1 0 486.619 3.305 50 10 JGCARM C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000016267246 526243818 /nfs/dbraw/zinc/24/38/18/526243818.db2.gz KIHMDQIEWYZRKI-WBRURWICSA-N -1 0 474.517 3.297 50 10 JGCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000002051734 554011403 /nfs/dbraw/zinc/01/14/03/554011403.db2.gz ZRLVXELLJVASOQ-ATVHPVEESA-N -1 0 453.296 3.229 50 10 JGCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000002278293 554129911 /nfs/dbraw/zinc/12/99/11/554129911.db2.gz VIBPPHDUUIILFL-STZFKDTASA-N -1 0 487.512 3.286 50 10 JGCARM Cc1ccc(N2C(=O)CC(N3C(=O)C(=Cc4cccc([N+](=O)[O-])c4)SC3=S)=C2[O-])cc1 ZINC000002684968 554282646 /nfs/dbraw/zinc/28/26/46/554282646.db2.gz ANUFPEQPXORHSO-IUPCOXQMSA-N -1 0 453.501 3.437 50 10 JGCARM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=O)NC2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000002832716 554368431 /nfs/dbraw/zinc/36/84/31/554368431.db2.gz AOLOEUNTERMEDY-UHFFFAOYSA-N -1 0 481.465 3.048 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000008842998 554740321 /nfs/dbraw/zinc/74/03/21/554740321.db2.gz ZJQBOSSKPNSZID-CPNJWEJPSA-N -1 0 468.462 3.063 50 10 JGCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(I)o1 ZINC000009311643 555088127 /nfs/dbraw/zinc/08/81/27/555088127.db2.gz WGRLXDCZHQYEMW-XFFZJAGNSA-N -1 0 487.047 3.313 50 10 JGCARM COC(=O)COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000009311598 555088171 /nfs/dbraw/zinc/08/81/71/555088171.db2.gz KZOJEEDNQZAXNW-VGOFMYFVSA-N -1 0 479.272 3.220 50 10 JGCARM CCCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCN(CCO)CC3)c2=O)cc1 ZINC000019924472 555540575 /nfs/dbraw/zinc/54/05/75/555540575.db2.gz INQCPWVCSIOIQX-UHFFFAOYSA-N -1 0 496.560 3.276 50 10 JGCARM CCOc1cc(/C=C2\SC(=S)N([N-]S(=O)(=O)c3ccc(C)cc3)C2=O)ccc1O ZINC000013661797 555556640 /nfs/dbraw/zinc/55/66/40/555556640.db2.gz KTUSIHJVCYMLRJ-BOPFTXTBSA-N -1 0 450.563 3.194 50 10 JGCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(Oc3ccc(F)cc3)nc12 ZINC000013770101 555614305 /nfs/dbraw/zinc/61/43/05/555614305.db2.gz GCENNTNLTOIDLE-DHDCSXOGSA-N -1 0 471.491 3.220 50 10 JGCARM Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCS(=O)(=O)[O-])C3=O)c3ccccc32)cc1 ZINC000013809977 555624741 /nfs/dbraw/zinc/62/47/41/555624741.db2.gz OAVYFGRRJDNNBG-ZCXUNETKSA-N -1 0 474.585 3.001 50 10 JGCARM COc1cc(/C=C2\C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)ccc1OCC(=O)[O-] ZINC000013940183 555650258 /nfs/dbraw/zinc/65/02/58/555650258.db2.gz ZIOKGDHIPKEIGM-DALCUZTNSA-N -1 0 450.476 3.134 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OC ZINC000014010681 555669930 /nfs/dbraw/zinc/66/99/30/555669930.db2.gz PHEYBQCCNMGQON-ZSOIEALJSA-N -1 0 475.295 3.450 50 10 JGCARM CCOc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1sc2c(c1C(=O)NCCOC)CCCC2 ZINC000011615623 555791643 /nfs/dbraw/zinc/79/16/43/555791643.db2.gz BDVXQTFXJAHHEC-UHFFFAOYSA-N -1 0 495.623 3.161 50 10 JGCARM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc4nsnc43)cc2)C1 ZINC000020568918 555822316 /nfs/dbraw/zinc/82/23/16/555822316.db2.gz GDNIZRJQXMQSHV-ZIAGYGMSSA-N -1 0 466.610 3.159 50 10 JGCARM O=C([O-])CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccccc2Cl)SC1=S ZINC000012062675 555900213 /nfs/dbraw/zinc/90/02/13/555900213.db2.gz IYMKOGFNHBDEKZ-ZROIWOOFSA-N -1 0 473.919 3.426 50 10 JGCARM CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000015722675 555957836 /nfs/dbraw/zinc/95/78/36/555957836.db2.gz ZTFQVPWPPICQMI-NTEUORMPSA-N -1 0 492.269 3.365 50 10 JGCARM O=C([O-])c1cccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 ZINC000013066952 556264087 /nfs/dbraw/zinc/26/40/87/556264087.db2.gz AMCDYEHDGBHVGZ-UHFFFAOYSA-N -1 0 450.469 3.126 50 10 JGCARM CCN(CC)c1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cc(C)cc(C)c4)c3=O)=NN2C(C)=O)cc1 ZINC000101456235 569798079 /nfs/dbraw/zinc/79/80/79/569798079.db2.gz JMCKIWDZLJCQLH-QHCPKHFHSA-N -1 0 489.576 3.392 50 10 JGCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000103890333 569838864 /nfs/dbraw/zinc/83/88/64/569838864.db2.gz ZRLVXELLJVASOQ-SFQUDFHCSA-N -1 0 453.296 3.229 50 10 JGCARM O=C(C[C@@H](c1ccnc2ccccc21)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217755375 569881441 /nfs/dbraw/zinc/88/14/41/569881441.db2.gz SKBMBBDTRHXTTL-FQEVSTJZSA-N -1 0 496.523 3.240 50 10 JGCARM COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c(C(=O)[O-])cc1OC ZINC000001125652 194035825 /nfs/dbraw/zinc/03/58/25/194035825.db2.gz NDSUZYALHJTVFO-UHFFFAOYSA-N -1 0 450.403 3.044 50 10 JGCARM O=C([O-])c1ccc(COc2c(Cl)cc(C=C3C(=O)NC(=S)NC3=O)cc2Cl)cc1 ZINC000001201877 194068800 /nfs/dbraw/zinc/06/88/00/194068800.db2.gz UHMRUFGPYVFRHJ-UHFFFAOYSA-N -1 0 451.287 3.185 50 10 JGCARM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1OC ZINC000001818203 194145687 /nfs/dbraw/zinc/14/56/87/194145687.db2.gz BXNZCJJHEYRUFA-YBEGLDIGSA-N -1 0 475.504 3.167 50 10 JGCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000003097632 194225622 /nfs/dbraw/zinc/22/56/22/194225622.db2.gz FOPBKWHCYMYQRO-RQZCQDPDSA-N -1 0 460.489 3.468 50 10 JGCARM COc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c1OCC(=O)[O-] ZINC000009235751 194621820 /nfs/dbraw/zinc/62/18/20/194621820.db2.gz OIEAPTDACYAOGP-OQLLNIDSSA-N -1 0 478.935 3.358 50 10 JGCARM CC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)[nH]c2ccccc21 ZINC000012662678 195081548 /nfs/dbraw/zinc/08/15/48/195081548.db2.gz QFMYNYBIAPWLCY-UYRXBGFRSA-N -1 0 460.559 3.295 50 10 biogenic JGCARM O=C(Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c2ccccc21)NCc1ccco1 ZINC000096234392 130001394 /nfs/dbraw/zinc/00/13/94/130001394.db2.gz GITGUGUYAZSETM-XDHOZWIPSA-N -1 0 486.459 3.356 50 10 JGCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(I)c1O ZINC000001194912 520628463 /nfs/dbraw/zinc/62/84/63/520628463.db2.gz AVKTZHDVAISVSD-MDWZMJQESA-N -1 0 494.310 3.227 50 10 JGCARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 ZINC000033579158 520894538 /nfs/dbraw/zinc/89/45/38/520894538.db2.gz PFRCNSAZEWWNRL-UNOMPAQXSA-N -1 0 451.460 3.098 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC ZINC000001205671 521944878 /nfs/dbraw/zinc/94/48/78/521944878.db2.gz PDIIXVCQNUVZMY-ZSOIEALJSA-N -1 0 461.268 3.141 50 10 JGCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016676173 522310499 /nfs/dbraw/zinc/31/04/99/522310499.db2.gz GIZCJKSYCLJZDH-UHFFFAOYSA-N -1 0 465.687 3.440 50 10 JGCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(I)c3)C2=O)cc1 ZINC000001154273 523962707 /nfs/dbraw/zinc/96/27/07/523962707.db2.gz KDHXJYPLXQNLFN-NTEUORMPSA-N -1 0 462.243 3.226 50 10 JGCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(Br)c(N2CCOCC2)o1 ZINC000006974464 527048994 /nfs/dbraw/zinc/04/89/94/527048994.db2.gz FNKBMWHPASNBQE-ZROIWOOFSA-N -1 0 480.702 3.199 50 10 JGCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]N(c3ccc(I)cc3)C2=O)c(O)c1 ZINC000000847541 553796739 /nfs/dbraw/zinc/79/67/39/553796739.db2.gz QOVNZWROVBIKQY-GZTJUZNOSA-N -1 0 477.302 3.304 50 10 JGCARM Cc1oc2c(ccc([O-])c2CN2CCN(CCO)CC2)c(=O)c1Oc1ccccc1Br ZINC000001275290 553939512 /nfs/dbraw/zinc/93/95/12/553939512.db2.gz ZMEKEHVCIPUIMD-UHFFFAOYSA-N -1 0 489.366 3.472 50 10 JGCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002904525 554410305 /nfs/dbraw/zinc/41/03/05/554410305.db2.gz KBGZYKXDXKOLSY-RQZCQDPDSA-N -1 0 488.499 3.499 50 10 JGCARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)c1 ZINC000008974737 554846082 /nfs/dbraw/zinc/84/60/82/554846082.db2.gz JSLJZPVWYNPLOV-UMADGWCESA-N -1 0 451.483 3.138 50 10 JGCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(=O)OC)C2=O)cc1 ZINC000009260063 555034444 /nfs/dbraw/zinc/03/44/44/555034444.db2.gz CVUNTAUMCRKCGU-BOPFTXTBSA-N -1 0 487.306 3.230 50 10 JGCARM COc1cc([N-]S(=O)(=O)c2ccc(NCc3cc(Cl)ccc3O)cc2)nc(OC)n1 ZINC000009546575 555342175 /nfs/dbraw/zinc/34/21/75/555342175.db2.gz GVYONAVPOOKLCF-UHFFFAOYSA-N -1 0 450.904 3.266 50 10 JGCARM O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O ZINC000013178530 555369107 /nfs/dbraw/zinc/36/91/07/555369107.db2.gz GSPXMLJLYNSVEW-ZDUSSCGKSA-N -1 0 473.279 3.175 50 10 JGCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)[O-])C3=O)c(N3CCCC3)nc12 ZINC000013564411 555499187 /nfs/dbraw/zinc/49/91/87/555499187.db2.gz KQLVQBMUTPXRBL-VKAVYKQESA-N -1 0 486.619 3.449 50 10 JGCARM CNc1cc(N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3[O-])CC2)ccc1[N+](=O)[O-] ZINC000009971637 555569895 /nfs/dbraw/zinc/56/98/95/555569895.db2.gz HMLXDECMHAJHFT-UHFFFAOYSA-N -1 0 461.327 3.160 50 10 JGCARM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C1=O ZINC000014008797 555668969 /nfs/dbraw/zinc/66/89/69/555668969.db2.gz AZLGVDSYYSAWHL-XDHOZWIPSA-N -1 0 475.457 3.493 50 10 JGCARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000014010753 555670234 /nfs/dbraw/zinc/67/02/34/555670234.db2.gz IYMXYJQKDJOLRZ-LICLKQGHSA-N -1 0 482.290 3.448 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1O ZINC000014010742 555670349 /nfs/dbraw/zinc/67/03/49/555670349.db2.gz JUQBIMCKNILWKA-WUXMJOGZSA-N -1 0 451.660 3.483 50 10 JGCARM CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000014010721 555670357 /nfs/dbraw/zinc/67/03/57/555670357.db2.gz CLNPZYRUTULEDM-GZTJUZNOSA-N -1 0 487.306 3.366 50 10 JGCARM C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc4nsnc43)cc2)C1 ZINC000020568922 555822344 /nfs/dbraw/zinc/82/23/44/555822344.db2.gz GDNIZRJQXMQSHV-KBPBESRZSA-N -1 0 466.610 3.159 50 10 JGCARM COc1cc2c(cc1/C=C1/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C1=O)OCO2 ZINC000012362986 555958693 /nfs/dbraw/zinc/95/86/93/555958693.db2.gz DEAIGZXOYJZMJD-MLPAPPSSSA-N -1 0 475.320 3.326 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1O ZINC000015822245 556010463 /nfs/dbraw/zinc/01/04/63/556010463.db2.gz YZEWYKXIRPIKNL-SDQBBNPISA-N -1 0 451.273 3.134 50 10 JGCARM O=C1[N-]C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)/C1=C\c1c[nH]c2ccc(Br)cc12 ZINC000016212698 556129310 /nfs/dbraw/zinc/12/93/10/556129310.db2.gz FREQDZYSLHANNW-UUASQNMZSA-N -1 0 468.263 3.321 50 10 JGCARM CCC(=O)Oc1ccc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc1OC ZINC000027519916 556283097 /nfs/dbraw/zinc/28/30/97/556283097.db2.gz ZUEHXDOEWVTWGV-GDNBJRDFSA-N -1 0 492.269 3.077 50 10 JGCARM COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1OC ZINC000027530615 556291027 /nfs/dbraw/zinc/29/10/27/556291027.db2.gz NFMSFMQZVLOQOB-CAOOACKPSA-N -1 0 475.504 3.158 50 10 JGCARM CCOC(=O)c1ccc(N2C(=O)CC(N3C(=O)C(=Cc4cccs4)SC3=S)=C2[O-])cc1 ZINC000101113370 569783335 /nfs/dbraw/zinc/78/33/35/569783335.db2.gz BTKKWGUHRLDKCV-HEUOVEHFSA-N -1 0 472.569 3.458 50 10 JGCARM Cc1c(NC=C2C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000101251426 569788064 /nfs/dbraw/zinc/78/80/64/569788064.db2.gz KVGNMRHYMINDDR-SFQUDFHCSA-N -1 0 465.897 3.025 50 10 JGCARM COc1ccc(-c2nnc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)s2)cc1 ZINC000101350253 569794019 /nfs/dbraw/zinc/79/40/19/569794019.db2.gz XYNQUMQKFWRBNK-XNTDXEJSSA-N -1 0 455.883 3.446 50 10 JGCARM CCN(CC)c1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4cc(C)cc(C)c4)c3=O)=NN2C(C)=O)cc1 ZINC000101456237 569798233 /nfs/dbraw/zinc/79/82/33/569798233.db2.gz JMCKIWDZLJCQLH-HSZRJFAPSA-N -1 0 489.576 3.392 50 10 JGCARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765470 569804501 /nfs/dbraw/zinc/80/45/01/569804501.db2.gz CGKJJINJRYPPTE-OAQYLSRUSA-N -1 0 475.549 3.002 50 10 JGCARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765466 569804599 /nfs/dbraw/zinc/80/45/99/569804599.db2.gz CGKJJINJRYPPTE-NRFANRHFSA-N -1 0 475.549 3.002 50 10 JGCARM CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(Cl)c2)c1=O ZINC000103255508 569834104 /nfs/dbraw/zinc/83/41/04/569834104.db2.gz SHHVCQWTSVQGGI-GZTJUZNOSA-N -1 0 450.882 3.308 50 10 JGCARM CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(Br)c(C)c2)c1=O ZINC000103732228 569837568 /nfs/dbraw/zinc/83/75/68/569837568.db2.gz FARQBDUIJQMUBW-GZTJUZNOSA-N -1 0 495.333 3.417 50 10 JGCARM COCCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(C(=O)OC)c1C ZINC000044827066 569839352 /nfs/dbraw/zinc/83/93/52/569839352.db2.gz RJXWKRFJRCUNEP-FOWTUZBSSA-N -1 0 457.508 3.365 50 10 JGCARM O=C(C[C@@H](c1ccc(Cl)cc1)c1c(=O)nc2ccccn2c1[O-])NCCc1ccc(O)c(O)c1 ZINC000206246138 569874605 /nfs/dbraw/zinc/87/46/05/569874605.db2.gz AUMSCIMBCFZKEP-SFHVURJKSA-N -1 0 479.920 3.346 50 10 JGCARM O=C(COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)c1)Nc1ccccc1 ZINC000409255333 570186737 /nfs/dbraw/zinc/18/67/37/570186737.db2.gz HHYIBBMMWAMSAH-STZFKDTASA-N -1 0 457.442 3.076 50 10 JGCARM COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000001135079 194041585 /nfs/dbraw/zinc/04/15/85/194041585.db2.gz RAKQIXZMEONPSE-UHFFFAOYSA-N -1 0 491.319 3.490 50 10 JGCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000001177190 194062167 /nfs/dbraw/zinc/06/21/67/194062167.db2.gz LXGUBHNSFVOJRN-UHFFFAOYSA-N -1 0 463.259 3.315 50 10 JGCARM COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000001209566 194071008 /nfs/dbraw/zinc/07/10/08/194071008.db2.gz GBSCCORFNMTVOL-MFOYZWKCSA-N -1 0 453.907 3.299 50 10 JGCARM Cc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)[N-]C2=S)c(C)c1 ZINC000001211035 194071178 /nfs/dbraw/zinc/07/11/78/194071178.db2.gz DZJSYRNFNCFAKD-XYOKQWHBSA-N -1 0 452.273 3.332 50 10 JGCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1O ZINC000001767932 194135522 /nfs/dbraw/zinc/13/55/22/194135522.db2.gz LZVOLMPEQHQNLD-IUXPMGMMSA-N -1 0 472.500 3.049 50 10 JGCARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)c(C(=O)[O-])c3)C2=O)cc1OC ZINC000001802036 194142933 /nfs/dbraw/zinc/14/29/33/194142933.db2.gz GTFSDZKSDOOPNJ-ZDLGFXPLSA-N -1 0 488.543 3.338 50 10 JGCARM CN(Cc1ccccc1)C(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000003339129 194289368 /nfs/dbraw/zinc/28/93/68/194289368.db2.gz JUTYXHWEWRCTBT-UHFFFAOYSA-N -1 0 460.533 3.070 50 10 JGCARM CCOc1ccc(N2C(=O)C(=Cc3[nH]c4ccccc4c3CCNC(C)=O)C(=O)[N-]C2=S)cc1 ZINC000004464580 194390441 /nfs/dbraw/zinc/39/04/41/194390441.db2.gz JEPXMSDATGHGAM-ZHZULCJRSA-N -1 0 476.558 3.488 50 10 JGCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1O ZINC000015836360 520628796 /nfs/dbraw/zinc/62/87/96/520628796.db2.gz PBYCHUJIHHCBGX-RIYZIHGNSA-N -1 0 489.278 3.006 50 10 JGCARM CCOC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000001176813 520919195 /nfs/dbraw/zinc/91/91/95/520919195.db2.gz ZNDICSKLQOIRBI-WJDWOHSUSA-N -1 0 451.479 3.175 50 10 JGCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)cc3OC)C2=O)cc1 ZINC000001153989 521037478 /nfs/dbraw/zinc/03/74/78/521037478.db2.gz VSXCJDGOPHNHSK-XSFVSMFZSA-N -1 0 451.479 3.437 50 10 JGCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc1I ZINC000001163813 523416872 /nfs/dbraw/zinc/41/68/72/523416872.db2.gz HXOFPHJOGUPQGR-NTUHNPAUSA-N -1 0 482.274 3.270 50 10 JGCARM O=C([O-])c1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)ccc1Cl ZINC000016115961 526340784 /nfs/dbraw/zinc/34/07/84/526340784.db2.gz YXYXBMWEDFBFGN-YVLHZVERSA-N -1 0 476.894 3.193 50 10 JGCARM NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(CCCCCC(=O)[O-])C3=O)o2)cc1 ZINC000013777517 527306686 /nfs/dbraw/zinc/30/66/86/527306686.db2.gz WMDIJJPXQYFCRR-ATVHPVEESA-N -1 0 480.589 3.440 50 10 JGCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)OC(C)C)C1=O ZINC000002209309 554094359 /nfs/dbraw/zinc/09/43/59/554094359.db2.gz SXUMTPRRAHSENO-LUDQZLGDSA-N -1 0 474.517 3.096 50 10 JGCARM COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(OC)cc3)c([O-])cc2C)cc1 ZINC000002503813 554230270 /nfs/dbraw/zinc/23/02/70/554230270.db2.gz IBRNBGRXPGRLQT-UHFFFAOYSA-N -1 0 463.533 3.351 50 10 JGCARM COc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000006023463 554500278 /nfs/dbraw/zinc/50/02/78/554500278.db2.gz XLTZZQLGXAKRIF-KRWDZBQOSA-N -1 0 475.441 3.368 50 10 JGCARM CCOc1ccc(N2C(=O)/C(=C\c3ccc(I)o3)C(=O)[N-]C2=S)cc1 ZINC000006508380 554548153 /nfs/dbraw/zinc/54/81/53/554548153.db2.gz CXPWRYXRAKEOBW-LCYFTJDESA-N -1 0 468.272 3.114 50 10 JGCARM CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(Cl)c2)c1=O ZINC000008430149 554583251 /nfs/dbraw/zinc/58/32/51/554583251.db2.gz LNHVMRANHRYIHF-WQRHYEAKSA-N -1 0 450.882 3.308 50 10 JGCARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000008435018 554586998 /nfs/dbraw/zinc/58/69/98/554586998.db2.gz CKANWESAFBMMEM-XGICHPGQSA-N -1 0 466.085 3.402 50 10 JGCARM COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000008819388 554704528 /nfs/dbraw/zinc/70/45/28/554704528.db2.gz UFAJHNCHRWPGMK-YVLHZVERSA-N -1 0 458.517 3.242 50 10 JGCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccncc4)c(OC)c3)C2=O)cc1 ZINC000009310348 555086110 /nfs/dbraw/zinc/08/61/10/555086110.db2.gz DJFMMULECHIALG-DEDYPNTBSA-N -1 0 459.458 3.344 50 10 JGCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3cccc(C(F)(F)F)c3)C2=O)cc1OC ZINC000013512944 555484049 /nfs/dbraw/zinc/48/40/49/555484049.db2.gz NBGOFPAIJKXCNZ-FOWTUZBSSA-N -1 0 463.412 3.340 50 10 JGCARM COc1cc(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1O ZINC000013895642 555643066 /nfs/dbraw/zinc/64/30/66/555643066.db2.gz RSTFUOLKFDNINV-NTUHNPAUSA-N -1 0 451.660 3.483 50 10 JGCARM CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000014010761 555670297 /nfs/dbraw/zinc/67/02/97/555670297.db2.gz BAXRXKXIKZADQF-OQLLNIDSSA-N -1 0 491.269 3.197 50 10 JGCARM O=S(=O)([N-]c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1cccc2nsnc21 ZINC000020533724 555805567 /nfs/dbraw/zinc/80/55/67/555805567.db2.gz MBBNMNLPSIASJD-UHFFFAOYSA-N -1 0 472.573 3.244 50 10 JGCARM CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000022229411 555888670 /nfs/dbraw/zinc/88/86/70/555888670.db2.gz MFAUPOYGLDVFKL-UNOMPAQXSA-N -1 0 451.460 3.098 50 10 JGCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)o1 ZINC000015799433 556007827 /nfs/dbraw/zinc/00/78/27/556007827.db2.gz HXQOPRWUMDQLCQ-MHWRWJLKSA-N -1 0 477.385 3.463 50 10 JGCARM Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)c2ccccc21 ZINC000016731965 556155144 /nfs/dbraw/zinc/15/51/44/556155144.db2.gz NWQUDYGLXFPESG-VXPUYCOJSA-N -1 0 481.555 3.026 50 10 JGCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1I ZINC000018218102 556312377 /nfs/dbraw/zinc/31/23/77/556312377.db2.gz LUCLVXBIKNHBEH-GXDHUFHOSA-N -1 0 468.291 3.484 50 10 JGCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000032099580 556416205 /nfs/dbraw/zinc/41/62/05/556416205.db2.gz JOSMHHOZQMHPLO-OVCLIPMQSA-N -1 0 463.259 3.374 50 10 JGCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(Br)c(O)cc1O ZINC000008441011 569590199 /nfs/dbraw/zinc/59/01/99/569590199.db2.gz DENCRQBRQNSFLE-WCIBSUBMSA-N -1 0 498.152 3.454 50 10 JGCARM COC(=O)C[C@H](c1ccco1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096113780 569732918 /nfs/dbraw/zinc/73/29/18/569732918.db2.gz KDSKOIHENZZWTE-LLVKDONJSA-N -1 0 454.387 3.276 50 10 biogenic JGCARM COC(=O)C[C@@H](c1cnn(C)c1C)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220945 569738680 /nfs/dbraw/zinc/73/86/80/569738680.db2.gz JZMMZYPAGLFJCV-AWEZNQCLSA-N -1 0 450.447 3.314 50 10 biogenic JGCARM O=C1[N-]C(=S)N(c2cc(Cl)cc(Cl)c2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000098086651 569750440 /nfs/dbraw/zinc/75/04/40/569750440.db2.gz VBNSVFXIBRBHKW-ZSOIEALJSA-N -1 0 450.303 3.144 50 10 JGCARM Cc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3cccc4c3C(=O)C3=CCC=C[C@H]3C4=O)c2=O)cc1 ZINC000101125387 569783666 /nfs/dbraw/zinc/78/36/66/569783666.db2.gz AZMOJJDYAQZQGS-OUXIGPNZSA-N -1 0 453.454 3.311 50 10 JGCARM Cc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3cccc4c3C(=O)C3=CCC=C[C@@H]3C4=O)c2=O)cc1 ZINC000101125380 569783697 /nfs/dbraw/zinc/78/36/97/569783697.db2.gz AZMOJJDYAQZQGS-WCAHNUQUSA-N -1 0 453.454 3.311 50 10 JGCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000101346683 569793951 /nfs/dbraw/zinc/79/39/51/569793951.db2.gz MVDZMKXNLFGGPH-XMHGGMMESA-N -1 0 488.953 3.093 50 10 JGCARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1ccc(N(CC)CC)cc1 ZINC000101765136 569804277 /nfs/dbraw/zinc/80/42/77/569804277.db2.gz FWKVQVZBSXKJLN-QFIPXVFZSA-N -1 0 489.576 3.224 50 10 JGCARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765581 569804432 /nfs/dbraw/zinc/80/44/32/569804432.db2.gz DELDFZKIVBTLER-IBGZPJMESA-N -1 0 481.940 3.039 50 10 JGCARM CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000106659857 569854436 /nfs/dbraw/zinc/85/44/36/569854436.db2.gz CJRMHIXLMXOBEH-MHWRWJLKSA-N -1 0 457.273 3.344 50 10 JGCARM O=C(C[C@@H](c1ccc2ncccc2c1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217738470 569881345 /nfs/dbraw/zinc/88/13/45/569881345.db2.gz PLRAXRBRZCYMKK-FQEVSTJZSA-N -1 0 496.523 3.240 50 10 JGCARM O=C(C[C@H](c1ccnc2ccccc21)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217755306 569881426 /nfs/dbraw/zinc/88/14/26/569881426.db2.gz SKBMBBDTRHXTTL-HXUWFJFHSA-N -1 0 496.523 3.240 50 10 JGCARM CCc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)[N-]C2=S)cc1 ZINC000001211837 194071438 /nfs/dbraw/zinc/07/14/38/194071438.db2.gz ZLFLJGYUWNOTBV-UKTHLTGXSA-N -1 0 452.273 3.278 50 10 JGCARM O=C([O-])CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccccc2F)SC1=S ZINC000009209722 194597642 /nfs/dbraw/zinc/59/76/42/194597642.db2.gz JJGCGZURZFKZHN-PTNGSMBKSA-N -1 0 471.491 3.302 50 10 JGCARM N=C1/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN21 ZINC000009353105 194708584 /nfs/dbraw/zinc/70/85/84/194708584.db2.gz KMCQOZZNIRKRAQ-RSRMSENYSA-N -1 0 477.502 3.276 50 10 JGCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000009892469 195016036 /nfs/dbraw/zinc/01/60/36/195016036.db2.gz ILXXLVPRRICFPQ-LHHJGKSTSA-N -1 0 454.236 3.326 50 10 JGCARM Cc1ccc(N2C(=O)/C(=C\c3ccc(I)o3)C(=O)[N-]C2=S)cc1C ZINC000009934883 195027748 /nfs/dbraw/zinc/02/77/48/195027748.db2.gz BYQRMLYCEZEYIX-JYRVWZFOSA-N -1 0 452.273 3.332 50 10 JGCARM CC(C)C[C@@H](C(=O)[O-])N1C(=O)C[C@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O ZINC000019879864 519769961 /nfs/dbraw/zinc/76/99/61/519769961.db2.gz WVLJUXXGVUCSBV-FCRXFSNDSA-N -1 0 458.561 3.071 50 10 JGCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(Br)c(Br)c1O ZINC000033351013 521950272 /nfs/dbraw/zinc/95/02/72/521950272.db2.gz VYSRSBVGMXHZRH-XFFZJAGNSA-N -1 0 468.101 3.387 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)c(Br)cc1O ZINC000012468998 521962284 /nfs/dbraw/zinc/96/22/84/521962284.db2.gz VCCCMHZJUVRPQR-YRNVUSSQSA-N -1 0 463.309 3.003 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OC ZINC000001201957 521964034 /nfs/dbraw/zinc/96/40/34/521964034.db2.gz PTEBQHUEKPGISI-NTUHNPAUSA-N -1 0 496.232 3.114 50 10 JGCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013777580 523408506 /nfs/dbraw/zinc/40/85/06/523408506.db2.gz YFWBXEATEVJJMR-STZFKDTASA-N -1 0 495.491 3.466 50 10 JGCARM Cc1ccc2nc(Sc3ccccc3)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1 ZINC000033162114 526256119 /nfs/dbraw/zinc/25/61/19/526256119.db2.gz OAKGOAPVJJTFGQ-OQLLNIDSSA-N -1 0 469.569 3.440 50 10 JGCARM O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O ZINC000013178533 526343329 /nfs/dbraw/zinc/34/33/29/526343329.db2.gz GSPXMLJLYNSVEW-CYBMUJFWSA-N -1 0 473.279 3.175 50 10 JGCARM O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000036108838 526475646 /nfs/dbraw/zinc/47/56/46/526475646.db2.gz TYBOMLCZDASDTP-IUXPMGMMSA-N -1 0 473.488 3.259 50 10 JGCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000001162976 527055780 /nfs/dbraw/zinc/05/57/80/527055780.db2.gz JVRMZNBFWYFGKU-QGOAFFKASA-N -1 0 487.379 3.029 50 10 JGCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)c(O)cc1O ZINC000016676082 527056470 /nfs/dbraw/zinc/05/64/70/527056470.db2.gz LABRUYGFPZSPQZ-NYYWCZLTSA-N -1 0 453.701 3.345 50 10 JGCARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/C=C\c1cccc([N+](=O)[O-])c1 ZINC000033336442 527081098 /nfs/dbraw/zinc/08/10/98/527081098.db2.gz SSOVBTIMWNZZRO-GCLJLESYSA-N -1 0 461.215 3.217 50 10 JGCARM O=c1c(Oc2ccccc2Br)coc2c1ccc([O-])c2CN1CCN(CCO)CC1 ZINC000020358378 527452906 /nfs/dbraw/zinc/45/29/06/527452906.db2.gz VITYHRVVKKGWNT-UHFFFAOYSA-N -1 0 475.339 3.163 50 10 JGCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1 ZINC000001185202 553930261 /nfs/dbraw/zinc/93/02/61/553930261.db2.gz DASOCWOEUKODAM-KGENOOAVSA-N -1 0 472.501 3.315 50 10 JGCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)o1 ZINC000002365493 554167295 /nfs/dbraw/zinc/16/72/95/554167295.db2.gz HXQOPRWUMDQLCQ-YBEGLDIGSA-N -1 0 477.385 3.259 50 10 JGCARM COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc(OC)c1OC ZINC000002451746 554218939 /nfs/dbraw/zinc/21/89/39/554218939.db2.gz KVBVGJYGNKNLLL-LICLKQGHSA-N -1 0 488.543 3.251 50 10 JGCARM COCCNC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4ccccc4c3)C2=O)c2ccccc21 ZINC000006136186 554508189 /nfs/dbraw/zinc/50/81/89/554508189.db2.gz UIQNHGUHGBNHLE-HZHRSRAPSA-N -1 0 496.523 3.224 50 10 JGCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1O ZINC000006214568 554520163 /nfs/dbraw/zinc/52/01/63/554520163.db2.gz ZOPNIMZYHSBZJB-INIZCTEOSA-N -1 0 463.405 3.499 50 10 JGCARM O=C1[N-]N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000006444498 554538614 /nfs/dbraw/zinc/53/86/14/554538614.db2.gz MMYHSSMNIWMEAA-NTEUORMPSA-N -1 0 463.277 3.200 50 10 JGCARM CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(Br)c(C)c2)c1=O ZINC000008443058 554592662 /nfs/dbraw/zinc/59/26/62/554592662.db2.gz FARQBDUIJQMUBW-BOPFTXTBSA-N -1 0 495.333 3.417 50 10 JGCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009186643 554959062 /nfs/dbraw/zinc/95/90/62/554959062.db2.gz YFWBXEATEVJJMR-KGENOOAVSA-N -1 0 495.491 3.466 50 10 JGCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000009282726 555052678 /nfs/dbraw/zinc/05/26/78/555052678.db2.gz JRPMUIJJHGRRBA-MTMYEVCSSA-N -1 0 459.428 3.299 50 10 JGCARM O=C([O-])CN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)SC1=S ZINC000009310686 555086763 /nfs/dbraw/zinc/08/67/63/555086763.db2.gz HNGJYKDTTPGYCN-FBCYGCLPSA-N -1 0 495.538 3.295 50 10 JGCARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)cc1 ZINC000013551780 555492267 /nfs/dbraw/zinc/49/22/67/555492267.db2.gz XQGIRIPJSJRQKF-GZTJUZNOSA-N -1 0 460.398 3.128 50 10 JGCARM Cn1c2cc([N-]S(=O)(=O)c3cccc4nsnc43)c(NCc3ccccc3)cc2n(C)c1=O ZINC000020854501 555848066 /nfs/dbraw/zinc/84/80/66/555848066.db2.gz RZGHCKIXWNPJGR-UHFFFAOYSA-N -1 0 480.575 3.295 50 10 JGCARM COc1ccc(N2CCN(C(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000015919218 556066410 /nfs/dbraw/zinc/06/64/10/556066410.db2.gz CWAWZPWBWKGQKX-UHFFFAOYSA-N -1 0 451.548 3.458 50 10 JGCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000012930910 556147890 /nfs/dbraw/zinc/14/78/90/556147890.db2.gz LFTNOEYGIHEEAQ-YVLHZVERSA-N -1 0 479.557 3.057 50 10 JGCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000017281759 556250549 /nfs/dbraw/zinc/25/05/49/556250549.db2.gz MVDZMKXNLFGGPH-RGEXLXHISA-N -1 0 488.953 3.093 50 10 JGCARM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCN(C)CC2)c(=O)c1-c1ccc(OC)cc1 ZINC000019682134 556359838 /nfs/dbraw/zinc/35/98/38/556359838.db2.gz UPYYDKCLUGHWGK-UHFFFAOYSA-N -1 0 452.507 3.098 50 10 biogenic JGCARM COc1ccc(S(=O)(=O)N2CCN([C@H](c3ccccc3)c3cc([N+](=O)[O-])ccc3[O-])CC2)cc1 ZINC000032801336 556496707 /nfs/dbraw/zinc/49/67/07/556496707.db2.gz OBGZQXFGZNRPOL-XMMPIXPASA-N -1 0 483.546 3.405 50 10 JGCARM O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221358 569738845 /nfs/dbraw/zinc/73/88/45/569738845.db2.gz XZWQMHOPHFEGIM-GFCCVEGCSA-N -1 0 476.393 3.452 50 10 biogenic JGCARM COc1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096222306 569739505 /nfs/dbraw/zinc/73/95/05/569739505.db2.gz JMPMALGZALIRCH-LBPRGKRZSA-N -1 0 478.409 3.438 50 10 biogenic JGCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1O ZINC000096222893 569739811 /nfs/dbraw/zinc/73/98/11/569739811.db2.gz SWTLQCOHBMMJIT-GFCCVEGCSA-N -1 0 478.409 3.438 50 10 biogenic JGCARM Cc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3cccc4c3C(=O)C3=CCC=C[C@H]3C4=O)c2=O)cc1 ZINC000101125385 569783729 /nfs/dbraw/zinc/78/37/29/569783729.db2.gz AZMOJJDYAQZQGS-JJLAUHSJSA-N -1 0 453.454 3.311 50 10 JGCARM CCN(CC)c1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2C(C)=O)cc1 ZINC000101456242 569798236 /nfs/dbraw/zinc/79/82/36/569798236.db2.gz LACDMPVDBMJEMO-OAQYLSRUSA-N -1 0 495.967 3.429 50 10 JGCARM CC1=NN(c2ccccc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(Br)c(C)c2)c1=O ZINC000103732232 569837528 /nfs/dbraw/zinc/83/75/28/569837528.db2.gz GZEVJDCUIPNENX-LFIBNONCSA-N -1 0 481.306 3.108 50 10 JGCARM O=C(C[C@H](c1ccc(Cl)cc1)c1c(=O)nc2ccccn2c1[O-])NCCc1ccc(O)c(O)c1 ZINC000206246171 569874648 /nfs/dbraw/zinc/87/46/48/569874648.db2.gz AUMSCIMBCFZKEP-GOSISDBHSA-N -1 0 479.920 3.346 50 10 JGCARM COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c(C(=O)[O-])cc1OC ZINC000001110293 194026910 /nfs/dbraw/zinc/02/69/10/194026910.db2.gz AJDWIGAVIXNROO-UHFFFAOYSA-N -1 0 460.442 3.451 50 10 JGCARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001750296 194134225 /nfs/dbraw/zinc/13/42/25/194134225.db2.gz NRNVVHFJHOAZGF-OQDIYGIBSA-N -1 0 473.395 3.179 50 10 JGCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c(N3CCCCC3)nc12 ZINC000001802909 194143195 /nfs/dbraw/zinc/14/31/95/194143195.db2.gz CKOWYAZYUJRKGY-SSZFMOIBSA-N -1 0 472.592 3.059 50 10 JGCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(I)c3)C2=O)c1 ZINC000002945177 194175693 /nfs/dbraw/zinc/17/56/93/194175693.db2.gz CMYTTYQVEHHFKK-RIYZIHGNSA-N -1 0 462.243 3.280 50 10 JGCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002994355 194197594 /nfs/dbraw/zinc/19/75/94/194197594.db2.gz YGBWOKNCXKBWGZ-XDHOZWIPSA-N -1 0 480.521 3.215 50 10 JGCARM CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000003004673 194200458 /nfs/dbraw/zinc/20/04/58/194200458.db2.gz HNBJEUKMTOOBDX-WJDWOHSUSA-N -1 0 474.336 3.370 50 10 JGCARM O=C(C[C@@H](c1ccc(Cl)cc1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000096231695 130000634 /nfs/dbraw/zinc/00/06/34/130000634.db2.gz OLGALTVWARGNHX-SFHVURJKSA-N -1 0 479.920 3.346 50 10 JGCARM CCCS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3cccc4nsnc43)cc2s1 ZINC000033299034 520548195 /nfs/dbraw/zinc/54/81/95/520548195.db2.gz YTQUDTSQXUUDBZ-UHFFFAOYSA-N -1 0 454.580 3.286 50 10 JGCARM CCCc1nn2c(nc(COc3ccc(/C=C4\C(=O)[N-]N(c5ccccc5)C4=O)cc3)cc2=O)s1 ZINC000020331838 521557684 /nfs/dbraw/zinc/55/76/84/521557684.db2.gz LOLDKOWNBDOOJW-DEDYPNTBSA-N -1 0 487.541 3.144 50 10 JGCARM COc1ccc(N2C(=O)/C(=C/c3cc(Br)cc(OC)c3OC)C(=O)[N-]C2=S)cc1 ZINC000001163020 524382848 /nfs/dbraw/zinc/38/28/48/524382848.db2.gz NOWPVOYAFWFFMR-OQLLNIDSSA-N -1 0 477.336 3.306 50 10 JGCARM Cc1ccc(N2C(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C(=O)[N-]C2=S)c(C)c1 ZINC000016284829 524918555 /nfs/dbraw/zinc/91/85/55/524918555.db2.gz AAVBPWDVBYWZHI-GDNBJRDFSA-N -1 0 490.379 3.327 50 10 JGCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000001154585 553918242 /nfs/dbraw/zinc/91/82/42/553918242.db2.gz DFXFEPGFDTZVKJ-QGOAFFKASA-N -1 0 472.364 3.117 50 10 JGCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000002280032 554130622 /nfs/dbraw/zinc/13/06/22/554130622.db2.gz BBTVPHMXRHXXOW-STZFKDTASA-N -1 0 497.532 3.323 50 10 JGCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(C(C)(C)C)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000002286306 554133138 /nfs/dbraw/zinc/13/31/38/554133138.db2.gz HEPXOMCAVRBEGE-MOSHPQCFSA-N -1 0 465.506 3.493 50 10 JGCARM CCOc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)[N-]C2=S)cc1 ZINC000002878835 554400585 /nfs/dbraw/zinc/40/05/85/554400585.db2.gz CXPWRYXRAKEOBW-UKTHLTGXSA-N -1 0 468.272 3.114 50 10 JGCARM COc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000006023464 554500164 /nfs/dbraw/zinc/50/01/64/554500164.db2.gz XLTZZQLGXAKRIF-QGZVFWFLSA-N -1 0 475.441 3.368 50 10 JGCARM COc1ccc(N2C(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000006645193 554557487 /nfs/dbraw/zinc/55/74/87/554557487.db2.gz UCCUUARGGLSPEC-ZSOIEALJSA-N -1 0 477.336 3.306 50 10 JGCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000008815661 554696998 /nfs/dbraw/zinc/69/69/98/554696998.db2.gz CKTAOFKRWUQGPT-CPNJWEJPSA-N -1 0 452.511 3.039 50 10 JGCARM COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1OC ZINC000008819383 554704558 /nfs/dbraw/zinc/70/45/58/554704558.db2.gz AJLBGRPAGSZHKW-IUXPMGMMSA-N -1 0 475.504 3.158 50 10 JGCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccccc1 ZINC000009088110 554889955 /nfs/dbraw/zinc/88/99/55/554889955.db2.gz BKWMUPQNKLJALQ-UHFFFAOYSA-N -1 0 478.242 3.469 50 10 JGCARM COc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O ZINC000009158066 554947583 /nfs/dbraw/zinc/94/75/83/554947583.db2.gz HFVAOKNISBDXOG-VBKFSLOCSA-N -1 0 483.527 3.171 50 10 JGCARM COc1cccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000009310494 555086224 /nfs/dbraw/zinc/08/62/24/555086224.db2.gz XJOAFWQERDOPJA-CXUHLZMHSA-N -1 0 460.489 3.468 50 10 JGCARM COc1ccc(OC)c(N2C(=O)/C(=C\c3cc4c5c(c3)CCCN5CCC4)C(=O)[N-]C2=S)c1 ZINC000009380298 555142462 /nfs/dbraw/zinc/14/24/62/555142462.db2.gz FMZVGOKUNZMHDT-UYRXBGFRSA-N -1 0 463.559 3.234 50 10 JGCARM COc1ccc(/C=C2/SC(=S)N([N-]S(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC ZINC000019926205 555541873 /nfs/dbraw/zinc/54/18/73/555541873.db2.gz LPPFSPGLCYADIA-GZTJUZNOSA-N -1 0 450.563 3.107 50 10 JGCARM O=C([O-])c1ccc(COc2ccc(Br)cc2C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000020030289 555605213 /nfs/dbraw/zinc/60/52/13/555605213.db2.gz OZMYVYGBAUTESX-UHFFFAOYSA-N -1 0 461.293 3.481 50 10 JGCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000013893163 555641168 /nfs/dbraw/zinc/64/11/68/555641168.db2.gz BVVCXVNXZFASBK-UHFFFAOYSA-N -1 0 489.322 3.282 50 10 JGCARM CSc1nnc2c(n1)O[C@H](c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])N(C(C)=O)c1ccccc1-2 ZINC000015015682 555856210 /nfs/dbraw/zinc/85/62/10/555856210.db2.gz HMUDIQIGVWRGBS-GOSISDBHSA-N -1 0 470.423 3.227 50 10 JGCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000015722646 555957761 /nfs/dbraw/zinc/95/77/61/555957761.db2.gz QGBWVESLDVBJKO-HKWRFOASSA-N -1 0 462.487 3.066 50 10 JGCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000015837806 556021292 /nfs/dbraw/zinc/02/12/92/556021292.db2.gz LAYZUYWUGXAEHF-LFYBBSHMSA-N -1 0 451.660 3.483 50 10 JGCARM COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)[N-]C(=O)N(Cc3ccc(F)cc3)C1=O)OCO2 ZINC000017042539 556208997 /nfs/dbraw/zinc/20/89/97/556208997.db2.gz VJCKSBVJVFUKAP-ODLFYWEKSA-N -1 0 497.479 3.086 50 10 JGCARM CCS(=O)(=O)Nc1ccc2nc(N3CCN(c4ccc(OC)cc4)CC3)cc(C(=O)[O-])c2c1 ZINC000032985170 569608304 /nfs/dbraw/zinc/60/83/04/569608304.db2.gz LLTUQSPAAIXCRT-UHFFFAOYSA-N -1 0 470.551 3.030 50 10 JGCARM COc1ccc(N2CC[NH+](Cc3coc(=O)c(CN4CCO[C@@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101409242 569797005 /nfs/dbraw/zinc/79/70/05/569797005.db2.gz JMLDWBPGUKTYQP-AREMUKBSSA-N -1 0 491.588 3.250 50 10 JGCARM COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]23)c1O ZINC000169697106 569871531 /nfs/dbraw/zinc/87/15/31/569871531.db2.gz UGPXXSSUZPEWDL-LWIATZKVSA-N -1 0 452.507 3.029 50 10 JGCARM CCc1ccc([C@@H]2CC(c3ccc(O)cc3)=NN2C2=NC(=O)[C@H](CC(=O)N[C@H](C)C(=O)[O-])S2)cc1 ZINC000252498453 570082307 /nfs/dbraw/zinc/08/23/07/570082307.db2.gz RCLRMULGNWZCSF-OREJSRFESA-N -1 0 494.573 3.083 50 10 JGCARM