smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Cl)c2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@@H]21 ZINC000004172092 204125828 /nfs/dbraw/zinc/12/58/28/204125828.db2.gz DGQBJVYZBWGTDF-GLJUWKHASA-N -1 0 355.821 4.873 50 10 FJCARM CC1(C)Cc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)[O-])cc2)C(=O)C1 ZINC000000753957 206131796 /nfs/dbraw/zinc/13/17/96/206131796.db2.gz QKLIFXRBMIIYJI-UHFFFAOYSA-N -1 0 359.425 4.998 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1ccccc1Br)[C@@H]1CC=C[C@H]21 ZINC000003999514 206164296 /nfs/dbraw/zinc/16/42/96/206164296.db2.gz GHNIMUHUJRZICV-JKDFXYPNSA-N -1 0 370.246 4.974 50 10 FJCARM O=C([O-])c1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@H]32)cc1 ZINC000012468422 210960502 /nfs/dbraw/zinc/96/05/02/210960502.db2.gz AOWWBFQCNXXGFN-CPUCHLNUSA-N -1 0 370.246 4.974 50 10 FJCARM [O-]c1c(Cl)cc(Cl)cc1CN1CCN(c2cccc(Cl)c2)CC1 ZINC000055292103 136126421 /nfs/dbraw/zinc/12/64/21/136126421.db2.gz LDXCULSBMPWTTP-UHFFFAOYSA-N -1 0 371.695 4.675 50 10 FJCARM O=C([O-])c1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3[C@@H]([C@@H]1CC=CCC1)[C@H]1CC=C[C@@H]21 ZINC000239173775 526357613 /nfs/dbraw/zinc/35/76/13/526357613.db2.gz OQKYDKPTHDBTBU-PEDFBKSJSA-N -1 0 373.496 5.263 50 10 FJCARM CC(C)Cn1c(CCC(=O)[O-])ccc1-c1ccc(Br)cc1 ZINC000000479236 219305431 /nfs/dbraw/zinc/30/54/31/219305431.db2.gz BNEFDHHEPLXRHJ-UHFFFAOYSA-N -1 0 350.256 4.591 50 10 FJCARM COc1ccc([C@@H]2Nc3c(Cl)ccc(C(=O)[O-])c3[C@@H]3C=CC[C@@H]32)cc1 ZINC000037613801 203886619 /nfs/dbraw/zinc/88/66/19/203886619.db2.gz UDYHMAFBLLUKCT-GLJUWKHASA-N -1 0 355.821 4.873 50 10 FJCARM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000004155627 204124682 /nfs/dbraw/zinc/12/46/82/204124682.db2.gz CNNAEZHUZYDGLU-JOTDFLBESA-N -1 0 351.406 4.932 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2 ZINC000247445310 526386376 /nfs/dbraw/zinc/38/63/76/526386376.db2.gz YIFKTZLGCKFXQX-SNUQEOBHSA-N -1 0 370.246 4.974 50 10 FJCARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cccc(Cl)c1Cl ZINC000100148607 570500202 /nfs/dbraw/zinc/50/02/02/570500202.db2.gz BRHCXTWZCJKXLT-LCYFTJDESA-N -1 0 364.207 4.851 50 10 FJCARM O=c1c2ccc([O-])c(O)c2oc(C(F)(F)F)c1-c1ccccc1Cl ZINC000004754955 571072378 /nfs/dbraw/zinc/07/23/78/571072378.db2.gz OIXWCDRQJHCECJ-UHFFFAOYSA-N -1 0 356.683 4.543 50 10 FJCARM COc1ccc([C@@H]2Nc3c(Cl)ccc(C(=O)[O-])c3[C@H]3C=CC[C@H]32)cc1 ZINC000032189193 571356451 /nfs/dbraw/zinc/35/64/51/571356451.db2.gz UDYHMAFBLLUKCT-IYOUNJFTSA-N -1 0 355.821 4.873 50 10 FJCARM CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c2ccccc21 ZINC000003895982 204114591 /nfs/dbraw/zinc/11/45/91/204114591.db2.gz SBERNLZHGUBTKR-FMQUCBEESA-N -1 0 355.419 4.568 50 10 FJCARM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000004155633 204124814 /nfs/dbraw/zinc/12/48/14/204124814.db2.gz CNNAEZHUZYDGLU-YDXVVIRGSA-N -1 0 351.406 4.932 50 10 FJCARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(Cl)cc1Cl ZINC000015930669 211150506 /nfs/dbraw/zinc/15/05/06/211150506.db2.gz RFZYRNACYBNLHT-ZROIWOOFSA-N -1 0 364.207 4.851 50 10 FJCARM CN(C)c1ccc(/C=C2/CCCc3c(C(=O)[O-])c4ccccc4nc32)cc1 ZINC000033621276 570571548 /nfs/dbraw/zinc/57/15/48/570571548.db2.gz PIINAXLADFXBHN-PEZBUJJGSA-N -1 0 358.441 4.876 50 10 FJCARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@@H]21 ZINC000005448514 570627810 /nfs/dbraw/zinc/62/78/10/570627810.db2.gz DNBJCVYANBEAGR-IIYDPXPESA-N -1 0 370.792 4.773 50 10 FJCARM COc1ccc([C@@H]2Nc3c(Cl)ccc(C(=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1 ZINC000038567170 571045973 /nfs/dbraw/zinc/04/59/73/571045973.db2.gz UDYHMAFBLLUKCT-DEYYWGMASA-N -1 0 355.821 4.873 50 10 FJCARM Cc1ccc(C2=C/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)O2)cc1 ZINC000005073009 571072769 /nfs/dbraw/zinc/07/27/69/571072769.db2.gz QHYFKHHPHCRQKR-FOWTUZBSSA-N -1 0 372.376 4.935 50 10 FJCARM CCOc1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(OC)cc2)cc1 ZINC000009096320 571095639 /nfs/dbraw/zinc/09/56/39/571095639.db2.gz QKHDWOKTLCXLLI-UHFFFAOYSA-N -1 0 365.429 4.569 50 10 FJCARM O=C1N=C(Nc2ccccc2)SC1=Cc1cc(Cl)cc(Cl)c1[O-] ZINC000006473674 571200241 /nfs/dbraw/zinc/20/02/41/571200241.db2.gz PHOOBMVLDHLFEV-QPEQYQDCSA-N -1 0 365.241 4.781 50 10 FJCARM Cc1ccc(C2=C/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)O2)cc1 ZINC000004811738 571237799 /nfs/dbraw/zinc/23/77/99/571237799.db2.gz LFMGAYSGKKKIHC-LDADJPATSA-N -1 0 372.376 4.935 50 10 FJCARM COc1ccc(C2=N[C@H](c3cccs3)N[C@H](c3ccccc3O)C2)cc1 ZINC000058135368 571348537 /nfs/dbraw/zinc/34/85/37/571348537.db2.gz XEJUPWQMVLFNOT-RXVVDRJESA-N -1 0 364.470 4.685 50 10 FJCARM O=C([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N2 ZINC000037613809 205029575 /nfs/dbraw/zinc/02/95/75/205029575.db2.gz CFZIVKYCXBJSFO-SOZUMNATSA-N -1 0 369.804 4.593 50 10 FJCARM O=[N+]([O-])c1ccc(N[C@@H](c2ccco2)c2ccc3cccnc3c2O)cc1 ZINC000003893390 206165451 /nfs/dbraw/zinc/16/54/51/206165451.db2.gz QAFOHHPHHYVGNB-LJQANCHMSA-N -1 0 361.357 4.643 50 10 FJCARM COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(Cl)cc2)cc1 ZINC000009096319 210816787 /nfs/dbraw/zinc/81/67/87/210816787.db2.gz ZEFMEFVDEFQMDE-UHFFFAOYSA-N -1 0 355.821 4.824 50 10 FJCARM Cc1cccc(N2CCN(Cc3cc(Cl)cc(Cl)c3[O-])CC2)c1C ZINC000055292239 132303396 /nfs/dbraw/zinc/30/33/96/132303396.db2.gz YKHYCXJLFPDDIW-UHFFFAOYSA-N -1 0 365.304 4.638 50 10 FJCARM [O-]c1c(Cl)cc(Cl)cc1CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000055292213 136126448 /nfs/dbraw/zinc/12/64/48/136126448.db2.gz IEXUVPDZUXXOBY-UHFFFAOYSA-N -1 0 371.695 4.675 50 10 FJCARM O=C([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@@H]1CC=CCC1)N3C[C@@H]1CC=C[C@@H]21 ZINC000239173773 526357717 /nfs/dbraw/zinc/35/77/17/526357717.db2.gz OQKYDKPTHDBTBU-KULDAHAMSA-N -1 0 373.496 5.263 50 10 FJCARM Cc1nn(-c2cccc(C(=O)[O-])c2)c(C)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000244724244 527533272 /nfs/dbraw/zinc/53/32/72/527533272.db2.gz MQMXDHMZUKAINM-UHFFFAOYSA-N -1 0 365.349 4.511 50 10 FJCARM Cc1ccc(C(=O)N2N=C(c3ccccc3O)C[C@H]2c2ccccc2)cc1 ZINC000013123127 570773722 /nfs/dbraw/zinc/77/37/22/570773722.db2.gz YTLMWXIAVDJGFX-NRFANRHFSA-N -1 0 356.425 4.692 50 10 FJCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C)o3)C2=O)cc1 ZINC000008856336 571063276 /nfs/dbraw/zinc/06/32/76/571063276.db2.gz LRXFIZNUIIBIHG-ZSAINHDTSA-N -1 0 352.390 4.608 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Br)N2 ZINC000004172162 204126385 /nfs/dbraw/zinc/12/63/85/204126385.db2.gz YIFKTZLGCKFXQX-FHSNZYRGSA-N -1 0 370.246 4.974 50 10 FJCARM Cc1ccc(C2=C/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)O2)cc1 ZINC000004738528 204160208 /nfs/dbraw/zinc/16/02/08/204160208.db2.gz QHYFKHHPHCRQKR-VBKFSLOCSA-N -1 0 372.376 4.935 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21 ZINC000005448559 206239459 /nfs/dbraw/zinc/23/94/59/206239459.db2.gz CUIOJCKYAHLGCJ-JKIFEVAISA-N -1 0 370.246 4.974 50 10 FJCARM Cc1cc(C(=O)[O-])c(C)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001035058 210304899 /nfs/dbraw/zinc/30/48/99/210304899.db2.gz VCDFFGZZRQPUDT-UHFFFAOYSA-N -1 0 351.246 4.830 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Br)N2 ZINC000005448579 570656735 /nfs/dbraw/zinc/65/67/35/570656735.db2.gz YIFKTZLGCKFXQX-VBHSOAQHSA-N -1 0 370.246 4.974 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Br)cc1)N2 ZINC000245204246 571094303 /nfs/dbraw/zinc/09/43/03/571094303.db2.gz GHLCBQZUTBKNAD-RKVPGOIHSA-N -1 0 370.246 4.974 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Br)c1)N2 ZINC000001216756 571170813 /nfs/dbraw/zinc/17/08/13/571170813.db2.gz XPWBIFYCUFEFIV-RVKKMQEKSA-N -1 0 370.246 4.974 50 10 FJCARM COc1ccc(Cl)cc1-n1c(CCC(=O)[O-])ccc1-c1ccccc1 ZINC000004551320 204145306 /nfs/dbraw/zinc/14/53/06/204145306.db2.gz NPKHSKHAKJMNPJ-UHFFFAOYSA-N -1 0 355.821 4.824 50 10 FJCARM Oc1ccc(Cl)cc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1ccco1 ZINC000102907361 206231866 /nfs/dbraw/zinc/23/18/66/206231866.db2.gz VRJGVANABHFNMB-OXQOHEQNSA-N -1 0 366.804 4.881 50 10 FJCARM O=C([O-])c1ccc([C@@H]2Nc3c(Br)cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000004675226 206237907 /nfs/dbraw/zinc/23/79/07/206237907.db2.gz AOWWBFQCNXXGFN-ZQIUZPCESA-N -1 0 370.246 4.974 50 10 FJCARM CC(C)c1ccc(-c2c3c(=O)[nH]nc-3[n-]c3c2C(=O)c2ccccc2-3)cc1 ZINC000018196274 211193820 /nfs/dbraw/zinc/19/38/20/211193820.db2.gz VTUYKRGHCGSPST-UHFFFAOYSA-N -1 0 355.397 4.665 50 10 FJCARM O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1-c1cc(Cl)ccc1O ZINC000004151214 210513331 /nfs/dbraw/zinc/51/33/31/210513331.db2.gz JWZOCTNGWVMNHX-UHFFFAOYSA-N -1 0 359.784 4.660 50 10 FJCARM COc1ccc(-n2c(CCC(=O)[O-])ccc2-c2cccs2)cc1Cl ZINC000001096290 210315985 /nfs/dbraw/zinc/31/59/85/210315985.db2.gz QOVAXYHZTRRDCW-UHFFFAOYSA-N -1 0 361.850 4.885 50 10 FJCARM Cc1ccc([C@H](NC(=O)C(C)C)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000000801090 568252944 /nfs/dbraw/zinc/25/29/44/568252944.db2.gz NSHKLFCPKDWPFW-SFHVURJKSA-N -1 0 368.864 4.764 50 10 FJCARM CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1 ZINC000000834447 570459462 /nfs/dbraw/zinc/45/94/62/570459462.db2.gz BKEZPAKTGANESH-UHFFFAOYSA-N -1 0 355.459 4.644 50 10 FJCARM O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(/N=N/c3ccccc3)cc1)C2=O ZINC000004402190 570589675 /nfs/dbraw/zinc/58/96/75/570589675.db2.gz KAOWYSLDVKCDAP-GHVJWSGMSA-N -1 0 371.352 4.601 50 10 FJCARM CCCCn1c(CCC(=O)[O-])ccc1-c1ccc(Br)cc1 ZINC000003634685 204109217 /nfs/dbraw/zinc/10/92/17/204109217.db2.gz DFDXTQCTBIMDML-UHFFFAOYSA-N -1 0 350.256 4.735 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1ccccc1Br)[C@H]1CC=C[C@@H]21 ZINC000012660248 206294290 /nfs/dbraw/zinc/29/42/90/206294290.db2.gz GHNIMUHUJRZICV-PEBVRCNWSA-N -1 0 370.246 4.974 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1cccc(Br)c1)[C@@H]1CC=C[C@@H]21 ZINC000013633884 211044329 /nfs/dbraw/zinc/04/43/29/211044329.db2.gz VXYQVSHWFNVJAE-CKEIUWERSA-N -1 0 370.246 4.974 50 10 FJCARM COc1ccc(-c2cc3cc(C(=O)[O-])ccn3c2C(=O)c2ccccc2)cc1 ZINC000001243671 210338726 /nfs/dbraw/zinc/33/87/26/210338726.db2.gz SILKZBFRWZWCJR-UHFFFAOYSA-N -1 0 371.392 4.544 50 10 FJCARM O=c1c(C=Nc2cccc(Cl)c2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000100329291 222241643 /nfs/dbraw/zinc/24/16/43/222241643.db2.gz MXLLOFSHBBOLBU-UVTDQMKNSA-N -1 0 365.742 4.601 50 10 FJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Cl)cc1 ZINC000014011211 570801567 /nfs/dbraw/zinc/80/15/67/570801567.db2.gz VLWYCLRJYNSRKG-NTEUORMPSA-N -1 0 361.184 4.500 50 10 FJCARM C[N@H+](Cc1nc2ccccc2s1)Cc1c([O-])c(Cl)cc(Cl)c1[O-] ZINC000012920604 571145277 /nfs/dbraw/zinc/14/52/77/571145277.db2.gz ZFOKTBRIZKDENH-UHFFFAOYSA-N -1 0 369.273 4.646 50 10 FJCARM Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2O)cc1 ZINC000006211770 571166657 /nfs/dbraw/zinc/16/66/57/571166657.db2.gz WIIIZJHLBMRXNK-NZQKXSOJSA-N -1 0 356.425 4.943 50 10 FJCARM Cc1ccc(C2=C/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)O2)cc1 ZINC000002301751 204033407 /nfs/dbraw/zinc/03/34/07/204033407.db2.gz LFMGAYSGKKKIHC-PDGQHHTCSA-N -1 0 372.376 4.935 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@H]21 ZINC000004714148 204157984 /nfs/dbraw/zinc/15/79/84/204157984.db2.gz CUIOJCKYAHLGCJ-JJRVBVJISA-N -1 0 370.246 4.974 50 10 FJCARM CCCC(=O)N[C@H](c1cccs1)c1cc(Cl)c2cccnc2c1O ZINC000000801101 206133558 /nfs/dbraw/zinc/13/35/58/206133558.db2.gz YGWFEEPDVXIOHB-INIZCTEOSA-N -1 0 360.866 4.661 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1ccccc1Br)[C@H]1CC=C[C@H]21 ZINC000003999515 206164367 /nfs/dbraw/zinc/16/43/67/206164367.db2.gz GHNIMUHUJRZICV-PRXAMGSTSA-N -1 0 370.246 4.974 50 10 FJCARM CN(C)c1ccc(/C=C2\CCCc3c(C(=O)[O-])c4ccccc4nc32)cc1 ZINC000003885010 210497460 /nfs/dbraw/zinc/49/74/60/210497460.db2.gz PIINAXLADFXBHN-JQIJEIRASA-N -1 0 358.441 4.876 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Br)cc1)N2 ZINC000049047950 221017556 /nfs/dbraw/zinc/01/75/56/221017556.db2.gz GHLCBQZUTBKNAD-RVKKMQEKSA-N -1 0 370.246 4.974 50 10 FJCARM Cc1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000023411409 136152887 /nfs/dbraw/zinc/15/28/87/136152887.db2.gz CJAMDTCIPYUWSR-WQRHYEAKSA-N -1 0 373.412 4.600 50 10 FJCARM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1-c1cc(C)c2ccccc2n1 ZINC000105143215 222365808 /nfs/dbraw/zinc/36/58/08/222365808.db2.gz MHGOEPVHLIMGPJ-HTXNQAPBSA-N -1 0 372.453 4.802 50 10 FJCARM CC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)cc1 ZINC000001144849 570484114 /nfs/dbraw/zinc/48/41/14/570484114.db2.gz SETYZSTXWKXUAF-UHFFFAOYSA-N -1 0 351.377 4.503 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(Br)c1)N2 ZINC000229941163 570761009 /nfs/dbraw/zinc/76/10/09/570761009.db2.gz XPWBIFYCUFEFIV-RKVPGOIHSA-N -1 0 370.246 4.974 50 10 FJCARM O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(Cl)cc1 ZINC000004787799 571071817 /nfs/dbraw/zinc/07/18/17/571071817.db2.gz YHPJLZIPELSPBU-UHFFFAOYSA-N -1 0 362.794 4.861 50 10 FJCARM O=c1[nH]n(C2CCCCCCC2)c2nc3c(cc12)oc1c3ccc(O)c1[O-] ZINC000095475078 571330762 /nfs/dbraw/zinc/33/07/62/571330762.db2.gz NBMKOSANLYVROZ-UHFFFAOYSA-N -1 0 367.405 4.733 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2 ZINC000230259575 571344938 /nfs/dbraw/zinc/34/49/38/571344938.db2.gz GHLCBQZUTBKNAD-IIDMSEBBSA-N -1 0 370.246 4.974 50 10 FJCARM COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccccc2Cl)cc1 ZINC000003662678 206990087 /nfs/dbraw/zinc/99/00/87/206990087.db2.gz RKLNHZNVPLYGJJ-UHFFFAOYSA-N -1 0 355.821 4.824 50 10 FJCARM Cc1sc([N-]S(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000005332467 207094725 /nfs/dbraw/zinc/09/47/25/207094725.db2.gz YJDDHWKNEPUZRC-UHFFFAOYSA-N -1 0 364.879 4.573 50 10 FJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(C)[nH]c4ccccc34)C2=O)cc1 ZINC000020119289 132267552 /nfs/dbraw/zinc/26/75/52/132267552.db2.gz ZHWJBAMZUHQVTQ-PDGQHHTCSA-N -1 0 373.412 4.545 50 10 FJCARM CCCC(=O)N[C@H](c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1O ZINC000000801089 568252965 /nfs/dbraw/zinc/25/29/65/568252965.db2.gz UVSUHNPGFMUNCC-LJQANCHMSA-N -1 0 368.864 4.908 50 10 FJCARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21 ZINC000004859592 570611255 /nfs/dbraw/zinc/61/12/55/570611255.db2.gz DNBJCVYANBEAGR-GDZNZVCISA-N -1 0 370.792 4.773 50 10 FJCARM Cc1ccc(C(=O)N2N=C(c3ccccc3O)C[C@@H]2c2ccccc2)cc1 ZINC000013123126 570773974 /nfs/dbraw/zinc/77/39/74/570773974.db2.gz YTLMWXIAVDJGFX-OAQYLSRUSA-N -1 0 356.425 4.692 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(Br)c1)N2 ZINC000169362992 571212887 /nfs/dbraw/zinc/21/28/87/571212887.db2.gz XPWBIFYCUFEFIV-IIDMSEBBSA-N -1 0 370.246 4.974 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1ccccc1Br)[C@@H]1CC=C[C@@H]21 ZINC000012660249 571322593 /nfs/dbraw/zinc/32/25/93/571322593.db2.gz GHNIMUHUJRZICV-QFSBIZTOSA-N -1 0 370.246 4.974 50 10 FJCARM COc1ccc(C2=N[C@@H](c3cccs3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000058135388 571348551 /nfs/dbraw/zinc/34/85/51/571348551.db2.gz XEJUPWQMVLFNOT-WIYYLYMNSA-N -1 0 364.470 4.685 50 10 FJCARM O=C([O-])CCc1ccc(-c2ccccc2)n1-c1cccc(Br)c1 ZINC000002254437 206907011 /nfs/dbraw/zinc/90/70/11/206907011.db2.gz LWSFZCLSZJHKSI-UHFFFAOYSA-N -1 0 370.246 4.924 50 10 FJCARM O=C([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccc3c(c1)OCO3)N2 ZINC000059267086 571134244 /nfs/dbraw/zinc/13/42/44/571134244.db2.gz CFZIVKYCXBJSFO-FMTVUPSXSA-N -1 0 369.804 4.593 50 10 FJCARM O=S(=O)([N-]c1nc(-c2cccs2)cs1)c1ccc2ccccc2c1 ZINC000006919747 209457854 /nfs/dbraw/zinc/45/78/54/209457854.db2.gz RKVGLXYSEPDKOU-UHFFFAOYSA-N -1 0 372.496 4.826 50 10 FJCARM O=C([O-])c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3[C@@H]([C@@H]1CC=CCC1)[C@H]1CC=C[C@@H]21 ZINC000239173774 526358595 /nfs/dbraw/zinc/35/85/95/526358595.db2.gz OQKYDKPTHDBTBU-NJRUTVADSA-N -1 0 373.496 5.263 50 10 FJCARM CC(C)(C)c1ccc(-c2csc([N-]S(=O)(=O)c3ccccc3)n2)cc1 ZINC000002763197 570670100 /nfs/dbraw/zinc/67/01/00/570670100.db2.gz ZTSABONKJWKXMG-UHFFFAOYSA-N -1 0 372.515 4.908 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2 ZINC000111442331 570932537 /nfs/dbraw/zinc/93/25/37/570932537.db2.gz YIFKTZLGCKFXQX-VFVRVIDISA-N -1 0 370.246 4.974 50 10 FJCARM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000004155631 571050721 /nfs/dbraw/zinc/05/07/21/571050721.db2.gz CNNAEZHUZYDGLU-WWWFNMJVSA-N -1 0 351.406 4.932 50 10 FJCARM O=C([O-])CCc1ccc(-c2ccccc2)n1-c1ccc(Br)cc1 ZINC000001096292 219368185 /nfs/dbraw/zinc/36/81/85/219368185.db2.gz HMZXHGRXGNBHAD-UHFFFAOYSA-N -1 0 370.246 4.924 50 10 FJCARM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=Nc1ccccc1)c1ccccc1 ZINC000016694189 220190973 /nfs/dbraw/zinc/19/09/73/220190973.db2.gz OFRORPCBQQSJPG-QURGRASLSA-N -1 0 353.425 4.933 50 10 FJCARM O=S(=O)([O-])c1ccc(/N=N/c2ccc(NCc3ccccc3)cc2)cc1 ZINC000004521204 206707886 /nfs/dbraw/zinc/70/78/86/206707886.db2.gz RCJKNYGVAFFIEC-QURGRASLSA-N -1 0 367.430 4.961 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21 ZINC000004714146 207040538 /nfs/dbraw/zinc/04/05/38/207040538.db2.gz CUIOJCKYAHLGCJ-GRDNDAEWSA-N -1 0 370.246 4.974 50 10 FJCARM O=c1c(C=Nc2ccc(Cl)cc2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000100329288 222241647 /nfs/dbraw/zinc/24/16/47/222241647.db2.gz BOYNNPDUKHAALX-UVTDQMKNSA-N -1 0 365.742 4.601 50 10 FJCARM O=c1c(C=Nc2ccc(Cl)cc2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000100408648 570556024 /nfs/dbraw/zinc/55/60/24/570556024.db2.gz BOYNNPDUKHAALX-GXDHUFHOSA-N -1 0 365.742 4.601 50 10 FJCARM O=C([O-])c1ccc([C@@H]2Nc3c(Cl)ccc([N+](=O)[O-])c3[C@@H]3C=CC[C@@H]32)cc1 ZINC000006221878 571167182 /nfs/dbraw/zinc/16/71/82/571167182.db2.gz GZYRFVLGNMMIEK-IGCXYCKISA-N -1 0 370.792 4.773 50 10 FJCARM O=S(=O)([N-]c1nc(-c2ccccc2)cs1)c1ccc2ccccc2c1 ZINC000003362378 571348357 /nfs/dbraw/zinc/34/83/57/571348357.db2.gz SMVPHQDGCPTAJR-UHFFFAOYSA-N -1 0 366.467 4.764 50 10 FJCARM COc1ccc(C2=N[C@H](c3cccs3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000058135380 571348553 /nfs/dbraw/zinc/34/85/53/571348553.db2.gz XEJUPWQMVLFNOT-NQIIRXRSSA-N -1 0 364.470 4.685 50 10 FJCARM CC(=O)c1cccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)c1 ZINC000003634699 219523236 /nfs/dbraw/zinc/52/32/36/219523236.db2.gz GMNIWFGCTJVMPQ-UHFFFAOYSA-N -1 0 351.377 4.503 50 10 FJCARM O=C([O-])c1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000059267150 221125114 /nfs/dbraw/zinc/12/51/14/221125114.db2.gz AOWWBFQCNXXGFN-KEYYUXOJSA-N -1 0 370.246 4.974 50 10 FJCARM O=C([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@@H]1CC=CCC1)N3C[C@H]1CC=C[C@@H]21 ZINC000239173776 526358270 /nfs/dbraw/zinc/35/82/70/526358270.db2.gz OQKYDKPTHDBTBU-SVGJDLCKSA-N -1 0 373.496 5.263 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1cccc(Br)c1)[C@H]1CC=C[C@@H]21 ZINC000000847290 570460385 /nfs/dbraw/zinc/46/03/85/570460385.db2.gz VXYQVSHWFNVJAE-JKIFEVAISA-N -1 0 370.246 4.974 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1cccc(Br)c1)[C@@H]1CC=C[C@H]21 ZINC000004859482 570611322 /nfs/dbraw/zinc/61/13/22/570611322.db2.gz VXYQVSHWFNVJAE-JJRVBVJISA-N -1 0 370.246 4.974 50 10 FJCARM O=S(=O)(Nc1c(Cl)c(Cl)c([O-])c2ccccc21)c1ccccc1 ZINC000003095732 571053697 /nfs/dbraw/zinc/05/36/97/571053697.db2.gz HPWRHCSEPBKXMF-UHFFFAOYSA-N -1 0 368.241 4.653 50 10 FJCARM CC(C)(C)c1cc(Cc2ccc(O)c(C(=O)[O-])c2)cc(C(C)(C)C)c1O ZINC000003088141 571344629 /nfs/dbraw/zinc/34/46/29/571344629.db2.gz VYPFILQRNJYPQH-UHFFFAOYSA-N -1 0 356.462 4.982 50 10 FJCARM COc1ccc([C@@H]2Nc3c(Cl)ccc(C(=O)[O-])c3[C@@H]3C=CC[C@H]32)cc1 ZINC000032189189 571356460 /nfs/dbraw/zinc/35/64/60/571356460.db2.gz UDYHMAFBLLUKCT-LBTNJELSSA-N -1 0 355.821 4.873 50 10 FJCARM COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2cc(Cl)ccc2O)cc1 ZINC000001119751 219373207 /nfs/dbraw/zinc/37/32/07/219373207.db2.gz NRRAHANSTHWCSI-UHFFFAOYSA-N -1 0 371.820 4.529 50 10 FJCARM O=C([O-])CCc1ccc(-c2ccc(Br)cc2)n1Cc1ccco1 ZINC000001141604 219379443 /nfs/dbraw/zinc/37/94/43/219379443.db2.gz GGMBCNYHBKCXJL-UHFFFAOYSA-N -1 0 374.234 4.576 50 10 FJCARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21 ZINC000004859590 570611206 /nfs/dbraw/zinc/61/12/06/570611206.db2.gz DNBJCVYANBEAGR-OGHNNQOOSA-N -1 0 370.792 4.773 50 10 FJCARM O=C([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000005636305 570777538 /nfs/dbraw/zinc/77/75/38/570777538.db2.gz CFZIVKYCXBJSFO-FTLABTOESA-N -1 0 369.804 4.593 50 10 FJCARM CCc1cccc2c(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c[nH]c21 ZINC000020232626 570913747 /nfs/dbraw/zinc/91/37/47/570913747.db2.gz RVFINPOBCYQZLQ-WQRHYEAKSA-N -1 0 373.412 4.545 50 10 FJCARM O=C([O-])c1ccc(NCc2c(O)ccc3cc(Br)ccc32)cc1 ZINC000002280960 571311531 /nfs/dbraw/zinc/31/15/31/571311531.db2.gz ALAPXRMRCXYPBC-UHFFFAOYSA-N -1 0 372.218 4.618 50 10 FJCARM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccccc34)C2=O)c(C)c1 ZINC000019335049 571324382 /nfs/dbraw/zinc/32/43/82/571324382.db2.gz SKHVIMDLZHYGLA-YVLHZVERSA-N -1 0 373.412 4.600 50 10 FJCARM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000004155629 219550584 /nfs/dbraw/zinc/55/05/84/219550584.db2.gz CNNAEZHUZYDGLU-KYIBQMDOSA-N -1 0 351.406 4.932 50 10 FJCARM O=C([O-])c1cccc2c1N[C@H](c1cccc(Br)c1)[C@H]1CC=C[C@H]21 ZINC000004859484 219615458 /nfs/dbraw/zinc/61/54/58/219615458.db2.gz VXYQVSHWFNVJAE-GRDNDAEWSA-N -1 0 370.246 4.974 50 10 FJCARM O=C([O-])c1ccc([C@@H]2Nc3c(Br)cccc3[C@H]3C=CC[C@H]32)cc1 ZINC000004675228 209500380 /nfs/dbraw/zinc/50/03/80/209500380.db2.gz AOWWBFQCNXXGFN-VBQJREDUSA-N -1 0 370.246 4.974 50 10 FJCARM Cc1ccc(C)c(N2CCN(Cc3cc(Cl)cc(Cl)c3[O-])CC2)c1 ZINC000055292277 136126406 /nfs/dbraw/zinc/12/64/06/136126406.db2.gz WFPMUKHDXCXTNT-UHFFFAOYSA-N -1 0 365.304 4.638 50 10 FJCARM O=c1c(C=Nc2ccccc2Cl)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000100329294 222241527 /nfs/dbraw/zinc/24/15/27/222241527.db2.gz ONZFZMFZKZUYON-BENRWUELSA-N -1 0 365.742 4.601 50 10 FJCARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Br)c1)N2 ZINC000101848714 222285340 /nfs/dbraw/zinc/28/53/40/222285340.db2.gz XPWBIFYCUFEFIV-VKJFTORMSA-N -1 0 370.246 4.974 50 10 FJCARM COc1ccc(Cl)cc1-n1c(CCC(=O)[O-])ccc1-c1cccs1 ZINC000002251895 570517679 /nfs/dbraw/zinc/51/76/79/570517679.db2.gz NIQCJYWWBXGYHV-UHFFFAOYSA-N -1 0 361.850 4.885 50 10 FJCARM O=C(c1sc2nc3c(cc2c1[O-])CCC3)C12CC3CC(CC(C3)C1)C2 ZINC000005588969 570679424 /nfs/dbraw/zinc/67/94/24/570679424.db2.gz QGAALOUCRSJFNY-UHFFFAOYSA-N -1 0 353.487 4.890 50 10 FJCARM COc1ccc(C[N@H+](Cc2c([O-])c(Cl)cc(Cl)c2[O-])C2CC2)cc1 ZINC000024988816 570988177 /nfs/dbraw/zinc/98/81/77/570988177.db2.gz KHIGAEVYQBKFET-UHFFFAOYSA-N -1 0 368.260 4.578 50 10 FJCARM CN(C)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(Cl)cc2)cc1 ZINC000003634713 571186464 /nfs/dbraw/zinc/18/64/64/571186464.db2.gz ZZYQBKCWLHGYBM-UHFFFAOYSA-N -1 0 368.864 4.881 50 10 FJCARM CC(C)c1ccc(C=C2SC(Nc3cccc(C(=O)[O-])c3)=NC2=O)cc1 ZINC000004124055 571355870 /nfs/dbraw/zinc/35/58/70/571355870.db2.gz IYKMDHRXGVRDHP-LICLKQGHSA-N -1 0 366.442 4.591 50 10 FJCARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21 ZINC000015684471 220160010 /nfs/dbraw/zinc/16/00/10/220160010.db2.gz DNBJCVYANBEAGR-PBFPGSCMSA-N -1 0 370.792 4.773 50 10 FJCARM COc1ccc(Cl)cc1-n1c(CCC(=O)[O-])ccc1-c1ccc(F)cc1 ZINC000005529817 207103392 /nfs/dbraw/zinc/10/33/92/207103392.db2.gz OIAHOOINCMJCJL-UHFFFAOYSA-N -1 0 373.811 4.963 50 10 FJCARM COc1cccc2c1O[C@@H](C(C)C)N1N=C(c3cc(Cl)ccc3O)C[C@H]21 ZINC000103562907 222339988 /nfs/dbraw/zinc/33/99/88/222339988.db2.gz IZITVIKIAXTQAK-UZLBHIALSA-N -1 0 372.852 4.580 50 10 FJCARM CSc1ccc(-c2c3c[nH]nc3nc3c4ccc(O)c([O-])c4oc32)cc1 ZINC000218142406 568218679 /nfs/dbraw/zinc/21/86/79/568218679.db2.gz RYXHFAKBNOZKJN-UHFFFAOYSA-N -1 0 363.398 4.657 50 10 FJCARM COc1ccccc1N[C@H](c1cccnc1)c1ccc2cccnc2c1O ZINC000001448886 570500594 /nfs/dbraw/zinc/50/05/94/570500594.db2.gz RTAVGXLOBDXKDJ-HXUWFJFHSA-N -1 0 357.413 4.546 50 10 FJCARM O=C([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000111478905 570888953 /nfs/dbraw/zinc/88/89/53/570888953.db2.gz CFZIVKYCXBJSFO-SEDUGSJDSA-N -1 0 369.804 4.593 50 10 FJCARM