smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2)cc1 ZINC000017752075 529775004 /nfs/dbraw/zinc/77/50/04/529775004.db2.gz BISWHFCOHYEFQW-FOCLMDBBSA-N 0 0 270.292 4.076 50 10 CICARN CN(C)/C=C(\C(=S)c1ccccc1)c1ccccc1 ZINC000100210617 185708376 /nfs/dbraw/zinc/70/83/76/185708376.db2.gz WVIDMSDICLYHMK-SSZFMOIBSA-N 0 0 267.397 4.007 50 10 CICARN Oc1ccc(NCc2c(Cl)cccc2Cl)cc1 ZINC000000359735 169616767 /nfs/dbraw/zinc/61/67/67/169616767.db2.gz NRXZKDUYFZZFRE-UHFFFAOYSA-N 0 0 268.143 4.311 50 10 CICARN COc1cccc(C2Nc3cccc4cccc(c43)N2)c1O ZINC000000405722 169632100 /nfs/dbraw/zinc/63/21/00/169632100.db2.gz DWZZNCGUVUHLRM-UHFFFAOYSA-N 0 0 292.338 4.090 50 10 CICARN Cc1ccc(C)n1-c1ccc(C)c2c1OC(C)(C)C2 ZINC000004054693 184530637 /nfs/dbraw/zinc/53/06/37/184530637.db2.gz AEWSLPHBCSTBNF-UHFFFAOYSA-N 0 0 255.361 4.116 50 10 CICARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@H]1CC=CCC1)N2 ZINC000004725820 170006824 /nfs/dbraw/zinc/00/68/24/170006824.db2.gz IKQAEYPVJUSPEK-OGIUKLMXSA-N 0 0 296.370 4.405 50 10 CICARN CNC(=O)Oc1ccc(/N=N/c2ccc(C)cc2)cc1 ZINC000004765476 170013299 /nfs/dbraw/zinc/01/32/99/170013299.db2.gz WIHWDMHAALLYDC-ISLYRVAYSA-N 0 0 269.304 4.129 50 10 CICARN COc1ccc(/N=N/c2c(F)c(F)nc(F)c2F)cc1 ZINC000004797080 170018334 /nfs/dbraw/zinc/01/83/34/170018334.db2.gz BJQOEMBMQWIDQL-VHEBQXMUSA-N 0 0 285.200 4.062 50 10 CICARN Cc1ccc(C)c(C2=C/C(=C/c3cccs3)C(=O)O2)c1 ZINC000004832538 170026060 /nfs/dbraw/zinc/02/60/60/170026060.db2.gz VDNYSDWIZPIAMS-LCYFTJDESA-N 0 0 282.364 4.346 50 10 CICARN COc1ccc(C)cc1/N=N\c1ccc([N+](=O)[O-])cc1 ZINC000005004859 170053920 /nfs/dbraw/zinc/05/39/20/170053920.db2.gz UFUDZDVWZKUQNF-NXVVXOECSA-N 0 0 271.276 4.327 50 10 CICARN CSC1=NC(=O)/C(=C\c2cccc3ccccc23)S1 ZINC000006850235 170249022 /nfs/dbraw/zinc/24/90/22/170249022.db2.gz FAJYWVDEEQKXAU-UKTHLTGXSA-N 0 0 285.393 4.173 50 10 CICARN Cc1ccc(-c2ccc(C(=S)N3CCCCC3)o2)cc1 ZINC000009183954 170365433 /nfs/dbraw/zinc/36/54/33/170365433.db2.gz UWPCTXYAQTZRMA-UHFFFAOYSA-N 0 0 285.412 4.416 50 10 CICARN O=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 ZINC000014550702 170637032 /nfs/dbraw/zinc/63/70/32/170637032.db2.gz PSSIWTFJIWBMDZ-KYJSFNMBSA-N 0 0 292.338 4.421 50 10 CICARN CCCCOc1ccc(N=Nc2nc(C)c[nH]2)cc1 ZINC000018194710 170747520 /nfs/dbraw/zinc/74/75/20/170747520.db2.gz HFALKPHUQKCOSJ-ISLYRVAYSA-N 0 0 258.325 4.312 50 10 CICARN CCOc1cccc(CNc2cc(Cl)ccc2F)c1O ZINC000035284350 172102596 /nfs/dbraw/zinc/10/25/96/172102596.db2.gz AWTXFAVFEVBDAW-UHFFFAOYSA-N 0 0 295.741 4.196 50 10 CICARN Nc1ccc(CSc2ccc(Br)cc2)cc1 ZINC000037381435 173167726 /nfs/dbraw/zinc/16/77/26/173167726.db2.gz ZHTRZAKXBXBRIV-UHFFFAOYSA-N 0 0 294.217 4.324 50 10 CICARN Cc1cc(NCc2cc(Cl)ccc2O)ccc1F ZINC000044836124 175262834 /nfs/dbraw/zinc/26/28/34/175262834.db2.gz PNQHUCDSXMNNFF-UHFFFAOYSA-N 0 0 265.715 4.105 50 10 CICARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@@H]1CC=CCC1)N2 ZINC000239310439 566966815 /nfs/dbraw/zinc/96/68/15/566966815.db2.gz IKQAEYPVJUSPEK-TXPWEPMLSA-N 0 0 296.370 4.405 50 10 CICARN Oc1ccc(-c2nc3ccccc3s2)c(Cl)c1O ZINC000000612979 567834252 /nfs/dbraw/zinc/83/42/52/567834252.db2.gz HEXMNPLNRAHYSU-UHFFFAOYSA-N 0 0 277.732 4.028 50 10 CICARN C=C(c1ccccc1)c1cc2c3c(c1)CCCN3CCC2 ZINC000003145527 567851723 /nfs/dbraw/zinc/85/17/23/567851723.db2.gz LXJZSXFEZJJWPA-UHFFFAOYSA-N 0 0 275.395 4.447 50 10 CICARN CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000002666891 567859925 /nfs/dbraw/zinc/85/99/25/567859925.db2.gz UTHZPFSJUXIUMS-QBFSEMIESA-N 0 0 291.441 4.078 50 10 CICARN CCCCCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000002666861 567860130 /nfs/dbraw/zinc/86/01/30/567860130.db2.gz XZQUAXPLKIWGMS-LUAWRHEFSA-N 0 0 297.470 4.140 50 10 CICARN COc1cc(/C=C2/C=Cc3ccccc32)ccc1N(C)C ZINC000017355001 567875541 /nfs/dbraw/zinc/87/55/41/567875541.db2.gz KNZRDPHESMHXID-VBKFSLOCSA-N 0 0 277.367 4.329 50 10 CICARN CCOc1ccccc1NCc1cc(Cl)ccc1O ZINC000019903953 567879692 /nfs/dbraw/zinc/87/96/92/567879692.db2.gz DNXBAWZHFMISJS-UHFFFAOYSA-N 0 0 277.751 4.056 50 10 CICARN Oc1ccc(Cl)cc1CNc1ccc(Cl)cc1 ZINC000019921209 567880128 /nfs/dbraw/zinc/88/01/28/567880128.db2.gz JNUAWXOGKPXOSE-UHFFFAOYSA-N 0 0 268.143 4.311 50 10 CICARN O=C(c1ccccc1)c1cc(Cl)ccc1NCC1CC1 ZINC000032164240 567886133 /nfs/dbraw/zinc/88/61/33/567886133.db2.gz WCRKZICZCPHVAB-UHFFFAOYSA-N 0 0 285.774 4.393 50 10 CICARN Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccn1)N2 ZINC000059267143 567896484 /nfs/dbraw/zinc/89/64/84/567896484.db2.gz SECYMZWHUFZRKC-PSTGCABASA-N 0 0 284.309 4.186 50 10 CICARN COc1ccccc1NC=C1Sc2ccccc2C1=S ZINC000100720533 567913716 /nfs/dbraw/zinc/91/37/16/567913716.db2.gz XYQGTIZNQOWIDN-GDNBJRDFSA-N 0 0 299.420 4.472 50 10 CICARN COc1ccc(NN=C2C=CC(=O)c3ncccc32)cc1 ZINC000100643260 567928112 /nfs/dbraw/zinc/92/81/12/567928112.db2.gz LEJMWBSDWKDHTF-VHEBQXMUSA-N 0 0 279.299 4.364 50 10 CICARN Cc1ccc(C)n1-c1cccc(NC(=O)[C@H]2CC=CCC2)c1 ZINC000012527593 570327104 /nfs/dbraw/zinc/32/71/04/570327104.db2.gz HPWHFVFWQYDBOW-INIZCTEOSA-N 0 0 294.398 4.389 50 10 CICARN Oc1ccc2ccccc2c1N=Nc1nccs1 ZINC000253529435 570387183 /nfs/dbraw/zinc/38/71/83/570387183.db2.gz IOMXCGDXEUDZAK-UHFFFAOYSA-N 0 0 255.302 4.417 50 10 CICARN Nc1ccc(Oc2cc(C(F)(F)F)cc(Cl)n2)cc1 ZINC000091696118 180229337 /nfs/dbraw/zinc/22/93/37/180229337.db2.gz QGFYTVHRUSHVSZ-UHFFFAOYSA-N 0 0 288.656 4.128 50 10 CICARN Cc1c(Cl)cccc1NCc1ccc(N(C)C)cc1 ZINC000000409930 169633310 /nfs/dbraw/zinc/63/33/10/169633310.db2.gz WQYRQGRIIOJUDK-UHFFFAOYSA-N 0 0 274.795 4.327 50 10 CICARN Cc1ccc(C)n1-c1cccc(C(=O)Nc2ccccc2)c1 ZINC000000546480 169666068 /nfs/dbraw/zinc/66/60/68/169666068.db2.gz GVBKJFKKEXNGOA-UHFFFAOYSA-N 0 0 290.366 4.346 50 10 CICARN CCc1cccc2c(/C=C3/C(=O)Nc4ccccc43)c[nH]c21 ZINC000000574873 169671492 /nfs/dbraw/zinc/67/14/92/169671492.db2.gz SUUXPISPTGGYRM-MHWRWJLKSA-N 0 0 288.350 4.223 50 10 CICARN Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000001503421 169710197 /nfs/dbraw/zinc/71/01/97/169710197.db2.gz NCHHJZDBVKYIDQ-UHFFFAOYSA-N 0 0 288.656 4.128 50 10 CICARN CC(=O)c1cccc(-n2c(C)cc3c2CC(C)(C)CC3=O)c1 ZINC000002512807 169797802 /nfs/dbraw/zinc/79/78/02/169797802.db2.gz OWCQIMLXOAWKNF-UHFFFAOYSA-N 0 0 295.382 4.143 50 10 CICARN Nc1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000004706697 170002301 /nfs/dbraw/zinc/00/23/01/170002301.db2.gz BOWDFTQRMBLAGO-HFTRVMKXSA-N 0 0 262.356 4.095 50 10 CICARN Cc1ccc(N=NNc2cccc([N+](=O)[O-])c2)cc1 ZINC000004951258 170044711 /nfs/dbraw/zinc/04/47/11/170044711.db2.gz WWPZOYQZSJXAAZ-UHFFFAOYSA-N 0 0 256.265 4.014 50 10 CICARN O=C(CCCSc1ccccn1)/N=N/Cc1ccccc1 ZINC000005936714 170158264 /nfs/dbraw/zinc/15/82/64/170158264.db2.gz NTUCISOFZDCYAQ-VHEBQXMUSA-N 0 0 299.399 4.133 50 10 CICARN Nc1ccc(Oc2ccccc2C(F)(F)F)cc1 ZINC000019845703 170893739 /nfs/dbraw/zinc/89/37/39/170893739.db2.gz KXMDOXRREFXBJN-UHFFFAOYSA-N 0 0 253.223 4.080 50 10 CICARN COc1cccc(CNc2ccc(C(C)C)cc2)c1O ZINC000019912415 170922259 /nfs/dbraw/zinc/92/22/59/170922259.db2.gz SJAGLVFHCJEQOG-UHFFFAOYSA-N 0 0 271.360 4.136 50 10 CICARN CCOc1cccc(CNc2ccc(Cl)cc2C)c1O ZINC000021816963 171332955 /nfs/dbraw/zinc/33/29/55/171332955.db2.gz HBLAWOPXBOABOA-UHFFFAOYSA-N 0 0 291.778 4.365 50 10 CICARN Cc1ccccc1-c1nc(-c2ccc(O)c(O)c2)cs1 ZINC000032514111 171731051 /nfs/dbraw/zinc/73/10/51/171731051.db2.gz OCXSXMXRVRWGBL-UHFFFAOYSA-N 0 0 283.352 4.197 50 10 CICARN CCC(C)(C)c1ccc(C(=O)Nc2ccc(N)cc2)cc1 ZINC000078506774 177348210 /nfs/dbraw/zinc/34/82/10/177348210.db2.gz CSJQZWMWLFTZQB-UHFFFAOYSA-N 0 0 282.387 4.209 50 10 CICARN CC(C)c1ccc(C2=C/C(=C\c3ccncc3)C(=O)O2)cc1 ZINC000210950576 566829554 /nfs/dbraw/zinc/82/95/54/566829554.db2.gz RNTUQHROFYSBLP-GZTJUZNOSA-N 0 0 291.350 4.186 50 10 CICARN COc1cccc(/N=N/c2ccc(N(C)C)cc2)c1 ZINC000017920268 566913427 /nfs/dbraw/zinc/91/34/27/566913427.db2.gz BGKFVSREYGJGDU-WUKNDPDISA-N 0 0 255.321 4.177 50 10 CICARN Fc1ccc(-c2nc(CSc3nccs3)co2)cc1 ZINC000064669651 566990392 /nfs/dbraw/zinc/99/03/92/566990392.db2.gz YVINPTWVSHXABA-UHFFFAOYSA-N 0 0 292.360 4.230 50 10 CICARN Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2 ZINC000000802438 567834929 /nfs/dbraw/zinc/83/49/29/567834929.db2.gz NJZHEQOUHLZCOX-WOSRLPQWSA-N 0 0 284.309 4.186 50 10 in-vitro CICARN Nc1ccc(-n2c3ccccc3c3ccccc32)cc1 ZINC000002149947 567844761 /nfs/dbraw/zinc/84/47/61/567844761.db2.gz DEVUXRBOPYDIDJ-UHFFFAOYSA-N 0 0 258.324 4.366 50 10 CICARN O=[N+]([O-])c1ccc(NN=Nc2ccc(Cl)cc2)cc1 ZINC000003895750 567854182 /nfs/dbraw/zinc/85/41/82/567854182.db2.gz GJVDYRYHESMTIK-UHFFFAOYSA-N 0 0 276.683 4.359 50 10 CICARN CC1=NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1 ZINC000013119811 567865009 /nfs/dbraw/zinc/86/50/09/567865009.db2.gz NBPIVZCAUUWNER-AGJFMPELSA-N 0 0 288.350 4.049 50 10 CICARN CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1C ZINC000017723412 567876247 /nfs/dbraw/zinc/87/62/47/567876247.db2.gz JQIICPHBQWYCAC-ISLYRVAYSA-N 0 0 253.305 4.369 50 10 CICARN Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000019737428 567878570 /nfs/dbraw/zinc/87/85/70/567878570.db2.gz CWKYUXIKLTTXIO-HDMKZQKVSA-N 0 0 280.346 4.234 50 10 CICARN CCOc1cccc(CNc2cc(C)cc(C)c2)c1O ZINC000019952768 567879960 /nfs/dbraw/zinc/87/99/60/567879960.db2.gz PYKVZLKWIHXZPW-UHFFFAOYSA-N 0 0 271.360 4.020 50 10 CICARN COc1ccc(N[C@@H](C)c2cc(Cl)ccc2O)cc1 ZINC000000617732 567887757 /nfs/dbraw/zinc/88/77/57/567887757.db2.gz YIHPEXVAQUNNMG-JTQLQIEISA-N 0 0 277.751 4.227 50 10 CICARN Oc1cccc(Cl)c1CNc1ccc(Cl)cc1 ZINC000097229161 567906021 /nfs/dbraw/zinc/90/60/21/567906021.db2.gz NMFPYAQDJCJEHK-UHFFFAOYSA-N 0 0 268.143 4.311 50 10 CICARN Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 ZINC000000073551 567907639 /nfs/dbraw/zinc/90/76/39/567907639.db2.gz UCTKBXRPOAHLQM-UHFFFAOYSA-N 0 0 267.357 4.136 50 10 CICARN Cc1ccc(NC=C2C=C(c3ccccc3)OC2=O)c(C)c1 ZINC000100114026 567915675 /nfs/dbraw/zinc/91/56/75/567915675.db2.gz SJKLDHIWOJHTOR-VBKFSLOCSA-N 0 0 291.350 4.197 50 10 CICARN COc1ccc2c3ccc(OC(C)C)c(C)c3oc(=O)c2c1 ZINC000000307598 567926444 /nfs/dbraw/zinc/92/64/44/567926444.db2.gz LLJHELDPWMASBL-UHFFFAOYSA-N 0 0 298.338 4.050 50 10 CICARN Cc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)s1 ZINC000000464501 567936511 /nfs/dbraw/zinc/93/65/11/567936511.db2.gz KEUXZQPSYWPVMZ-UKTHLTGXSA-N 0 0 268.337 4.038 50 10 CICARN O=[N+]([O-])c1ccc(C(=S)SCc2ccccc2)cc1 ZINC000018194573 567940571 /nfs/dbraw/zinc/94/05/71/567940571.db2.gz UTWYMFPTRLNCJX-UHFFFAOYSA-N 0 0 289.381 4.204 50 10 CICARN CN(C)c1ccc(/N=N/c2nc3ccccc3n2C)cc1 ZINC000100462666 570258936 /nfs/dbraw/zinc/25/89/36/570258936.db2.gz CVKZBNTUFRIIRC-VHEBQXMUSA-N 0 0 279.347 4.055 50 10 CICARN CCn1c2ccccc2nc1N=Nc1ccc(OC)cc1 ZINC000252644141 570377818 /nfs/dbraw/zinc/37/78/18/570377818.db2.gz ZZXLVOOTUOGHKY-UHFFFAOYSA-N 0 0 280.331 4.480 50 10 CICARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCCC[C@@H]2C)cc1 ZINC000003447820 570399408 /nfs/dbraw/zinc/39/94/08/570399408.db2.gz BLDFJNCUMOKUKV-AWEZNQCLSA-N 0 0 296.414 4.109 50 10 CICARN Fc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2 ZINC000000037722 169513041 /nfs/dbraw/zinc/51/30/41/169513041.db2.gz JZIPVNHGWYQPCA-JKIFEVAISA-N 0 0 266.319 4.047 50 10 CICARN O=[N+]([O-])c1cccc(C2Nc3cccc4cccc(c43)N2)c1 ZINC000000135798 169549418 /nfs/dbraw/zinc/54/94/18/169549418.db2.gz BSUMEMPNPZHKGT-UHFFFAOYSA-N 0 0 291.310 4.284 50 10 aggregator CICARN Cc1nc[nH]c1CSCCCCCc1ccccc1 ZINC000002049883 169773083 /nfs/dbraw/zinc/77/30/83/169773083.db2.gz CFHMLLOGBDCSFP-UHFFFAOYSA-N 0 0 274.433 4.364 50 10 CICARN CN(C)c1ccc(/C=C\c2ccc3ccccc3n2)cc1 ZINC000004701343 170001324 /nfs/dbraw/zinc/00/13/24/170001324.db2.gz YMIKUHVSRFHPOP-XFFZJAGNSA-N 0 0 274.367 4.471 50 10 CICARN COc1cc(N(C)C)ccc1/N=N/c1ccccc1 ZINC000004773705 170014652 /nfs/dbraw/zinc/01/46/52/170014652.db2.gz SJSXEOUKVMPXCR-WUKNDPDISA-N 0 0 255.321 4.177 50 10 CICARN Cc1ccc(C2=C/C(=C\c3ccccc3)C(=O)O2)cc1C ZINC000004949337 170044568 /nfs/dbraw/zinc/04/45/68/170044568.db2.gz JWWOPKBAQARYMQ-GZTJUZNOSA-N 0 0 276.335 4.285 50 10 CICARN CCCCCCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000005502063 170105157 /nfs/dbraw/zinc/10/51/57/170105157.db2.gz UNDVCYUJAYGSFB-ZRDIBKRKSA-N 0 0 295.429 4.061 50 10 CICARN Cc1ccccc1C=C1SC(Nc2ccccc2)=NC1=O ZINC000005589899 170116541 /nfs/dbraw/zinc/11/65/41/170116541.db2.gz WUUDNVKYHJWRAI-PTNGSMBKSA-N 0 0 294.379 4.077 50 10 CICARN CN(C)c1ccc(/C=C/c2ccnc3ccc(O)cc23)cc1 ZINC000006375055 170195856 /nfs/dbraw/zinc/19/58/56/170195856.db2.gz FBKDSWPENPZMOO-ZZXKWVIFSA-N 0 0 290.366 4.177 50 10 CICARN Cc1ccc(NCc2cc(Cl)ccc2O)c(F)c1 ZINC000020371704 171168199 /nfs/dbraw/zinc/16/81/99/171168199.db2.gz FUEORLJVMNBUTR-UHFFFAOYSA-N 0 0 265.715 4.105 50 10 CICARN Cc1c2c(c(C)n1C(=O)OC(C)(C)C)SCS2 ZINC000039172951 174164789 /nfs/dbraw/zinc/16/47/89/174164789.db2.gz PZQMCNRNLDYDFS-UHFFFAOYSA-N 0 0 271.407 4.043 50 10 CICARN CSc1cccc(NCc2cc(Cl)ccc2O)c1 ZINC000019900625 567879641 /nfs/dbraw/zinc/87/96/41/567879641.db2.gz GUVQWPSCICFUCO-UHFFFAOYSA-N 0 0 279.792 4.380 50 10 CICARN O=C(Nc1c2ccccc2nc2ccccc21)c1ccco1 ZINC000075272001 566940742 /nfs/dbraw/zinc/94/07/42/566940742.db2.gz HLLOXHUGPLOOJY-UHFFFAOYSA-N 0 0 288.306 4.233 50 10 CICARN Cc1ccc(/C=C2\C=C(c3ccc(C)c(C)c3)OC2=O)o1 ZINC000033303431 566953849 /nfs/dbraw/zinc/95/38/49/566953849.db2.gz RURSXBCIISBJQS-OQLLNIDSSA-N 0 0 280.323 4.186 50 10 CICARN CN(C)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000000027997 567816411 /nfs/dbraw/zinc/81/64/11/567816411.db2.gz CIXDQQGMRYRUQA-JXMROGBWSA-N 0 0 274.367 4.471 50 10 CICARN CCOC(=O)c1cc(C(C)(C)C)n(-c2ccccc2)c1C ZINC000000113313 567818747 /nfs/dbraw/zinc/81/87/47/567818747.db2.gz WOPQCXBFULUHAL-UHFFFAOYSA-N 0 0 285.387 4.260 50 10 CICARN Oc1ccccc1C1Nc2cccc3cccc(c32)N1 ZINC000000228760 567822507 /nfs/dbraw/zinc/82/25/07/567822507.db2.gz ZNJCTIKOECRRTD-UHFFFAOYSA-N 0 0 262.312 4.082 50 10 CICARN Cc1ccc(C)n1-c1ccc(OC(=O)c2ccccc2)cc1 ZINC000000295124 567824310 /nfs/dbraw/zinc/82/43/10/567824310.db2.gz GKRSIMQWGZHWCT-UHFFFAOYSA-N 0 0 291.350 4.313 50 10 CICARN C(=C/C1Nc2cccc3cccc(c32)N1)\c1ccco1 ZINC000000351497 567826257 /nfs/dbraw/zinc/82/62/57/567826257.db2.gz SGMCQMQYNHEOLD-MDZDMXLPSA-N 0 0 262.312 4.310 50 10 CICARN Cc1cc(C=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000000454498 567830988 /nfs/dbraw/zinc/83/09/88/567830988.db2.gz DCDFURNTBWPOAE-UHFFFAOYSA-N 0 0 255.361 4.204 50 10 CICARN Cc1ccc(NCc2cc(Cl)ccc2O)cc1C ZINC000000732354 567834575 /nfs/dbraw/zinc/83/45/75/567834575.db2.gz CAIFALUYBJQVHA-UHFFFAOYSA-N 0 0 261.752 4.275 50 10 CICARN CC1(c2ccc3ccccc3c2)C(=O)c2ccccc2C1=O ZINC000001231061 567836459 /nfs/dbraw/zinc/83/64/59/567836459.db2.gz PBHGYTOIJSDALL-UHFFFAOYSA-N 0 0 286.330 4.177 50 10 CICARN Cc1cc2c(n1-c1cccc(Cl)c1)C[C@@H](C)CC2=O ZINC000002512777 567846177 /nfs/dbraw/zinc/84/61/77/567846177.db2.gz BNEBJFMJLNJLIL-SNVBAGLBSA-N 0 0 273.763 4.204 50 10 CICARN Oc1ccccc1CNc1cc(Cl)cc(Cl)c1 ZINC000002566264 567848048 /nfs/dbraw/zinc/84/80/48/567848048.db2.gz WFRJXGLWCSJDKW-UHFFFAOYSA-N 0 0 268.143 4.311 50 10 CICARN CCCCN1C(=O)/C(=C/c2sccc2C)SC1=S ZINC000002706919 567849173 /nfs/dbraw/zinc/84/91/73/567849173.db2.gz FUBCQMMXYILOKQ-FLIBITNWSA-N 0 0 297.470 4.058 50 10 CICARN COc1ccc(OC)c(/N=N/c2nc3ccccc3n2C)c1 ZINC000003876533 567854179 /nfs/dbraw/zinc/85/41/79/567854179.db2.gz VORIFDTXRMPSDZ-VHEBQXMUSA-N 0 0 296.330 4.006 50 10 CICARN O=[N+]([O-])c1cccc(NN=Nc2ccc(Cl)cc2)c1 ZINC000003897414 567854189 /nfs/dbraw/zinc/85/41/89/567854189.db2.gz FCOPLZDHYPVTJU-UHFFFAOYSA-N 0 0 276.683 4.359 50 10 CICARN Oc1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1O ZINC000014186258 567868570 /nfs/dbraw/zinc/86/85/70/567868570.db2.gz CZUKTMVAWPOFIF-UHFFFAOYSA-N 0 0 287.315 4.027 50 10 CICARN Cc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1C ZINC000015015697 567869726 /nfs/dbraw/zinc/86/97/26/567869726.db2.gz AMUXRNYYOPPHCM-WJDWOHSUSA-N 0 0 293.391 4.365 50 10 CICARN CCCCCOc1ccccc1C(=O)Nc1ccc(N)cc1 ZINC000019736652 567878532 /nfs/dbraw/zinc/87/85/32/567878532.db2.gz RFTFDEYKWSNBCD-UHFFFAOYSA-N 0 0 298.386 4.090 50 10 CICARN CCOc1cccc(CNc2cc(Cl)ccc2C)c1O ZINC000019875291 567879509 /nfs/dbraw/zinc/87/95/09/567879509.db2.gz UTSCYADCBYUXBW-UHFFFAOYSA-N 0 0 291.778 4.365 50 10 CICARN Oc1ccc(Cl)cc1CNc1ccc2c(c1)CCC2 ZINC000019913904 567879844 /nfs/dbraw/zinc/87/98/44/567879844.db2.gz KDQIUEPVCPOERE-UHFFFAOYSA-N 0 0 273.763 4.146 50 10 CICARN CCc1cccc(NCc2cc(Cl)ccc2O)c1 ZINC000019962232 567879975 /nfs/dbraw/zinc/87/99/75/567879975.db2.gz ADOQOGCFNAEUNL-UHFFFAOYSA-N 0 0 261.752 4.220 50 10 CICARN Cc1ccc(C2=C/C(=C/c3ccc(F)cc3)C(=O)O2)cc1 ZINC000000088829 567908911 /nfs/dbraw/zinc/90/89/11/567908911.db2.gz JAZYTGLNPAOCNA-GDNBJRDFSA-N 0 0 280.298 4.115 50 10 CICARN Cc1cc2c(cc1C)C(=O)c1cc3ccccc3nc1-2 ZINC000001055242 570323877 /nfs/dbraw/zinc/32/38/77/570323877.db2.gz FEVLNSVCIUJPQZ-UHFFFAOYSA-N 0 0 259.308 4.063 50 10 CICARN O=C1c2ccccc2C(=O)c2c1ccc1ccc(Cl)cc12 ZINC000019899127 570381111 /nfs/dbraw/zinc/38/11/11/570381111.db2.gz PBRGPBYPTAJJFK-UHFFFAOYSA-N 0 0 292.721 4.269 50 10 CICARN CC(C)c1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1 ZINC000000083394 169530376 /nfs/dbraw/zinc/53/03/76/169530376.db2.gz WSVWGTBOVTZBQL-YVLHZVERSA-N 0 0 291.350 4.186 50 10 CICARN Cc1ccsc1/C=C1\SC(c2ccc(C)cc2)=NC1=O ZINC000000199341 169572099 /nfs/dbraw/zinc/57/20/99/169572099.db2.gz WCPJLSBBULSLPN-ZROIWOOFSA-N 0 0 299.420 4.426 50 10 CICARN Oc1ccccc1CNc1ccc(Cl)c(Cl)c1 ZINC000000407513 169632834 /nfs/dbraw/zinc/63/28/34/169632834.db2.gz OGJVVKPWWOPZIX-UHFFFAOYSA-N 0 0 268.143 4.311 50 10 CICARN O=C1c2ccccc2-c2nnc(-c3cccc(Cl)c3)cc21 ZINC000001382388 169697141 /nfs/dbraw/zinc/69/71/41/169697141.db2.gz GBDGQUMCZLAFBK-UHFFFAOYSA-N 0 0 292.725 4.008 50 10 CICARN Cc1cc2c(n1-c1cc(F)cc(F)c1)CC(C)(C)CC2=O ZINC000002512810 169797883 /nfs/dbraw/zinc/79/78/83/169797883.db2.gz ABGQDEVFSRTLRN-UHFFFAOYSA-N 0 0 289.325 4.219 50 10 CICARN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc21 ZINC000002558154 169808797 /nfs/dbraw/zinc/80/87/97/169808797.db2.gz AIGAZQPHXLWMOJ-UHFFFAOYSA-N 0 0 276.291 4.096 50 10 biogenic,in-vitro CICARN CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004113982 169934193 /nfs/dbraw/zinc/93/41/93/169934193.db2.gz LSFRFLVWCKLQTO-FOCLMDBBSA-N 0 0 270.292 4.076 50 10 CICARN Nc1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 ZINC000004706698 170002474 /nfs/dbraw/zinc/00/24/74/170002474.db2.gz BOWDFTQRMBLAGO-LESCRADOSA-N 0 0 262.356 4.095 50 10 CICARN CN(C)c1ccc(/C=C\c2ccnc3ccccc23)cc1 ZINC000004707524 170003028 /nfs/dbraw/zinc/00/30/28/170003028.db2.gz CIXDQQGMRYRUQA-YFHOEESVSA-N 0 0 274.367 4.471 50 10 CICARN COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1 ZINC000004772944 170014817 /nfs/dbraw/zinc/01/48/17/170014817.db2.gz OKVZACRWBMIIEM-WUKNDPDISA-N 0 0 255.321 4.177 50 10 CICARN CC1=CC(=O)C=C(C)C1=NNc1ccccc1[N+](=O)[O-] ZINC000004797073 170018582 /nfs/dbraw/zinc/01/85/82/170018582.db2.gz KARUILJSIPARCR-FOCLMDBBSA-N 0 0 271.276 4.333 50 10 CICARN Cc1ccc(C2=C/C(=C\c3ccc(F)cc3)C(=O)O2)cc1 ZINC000004832542 170026249 /nfs/dbraw/zinc/02/62/49/170026249.db2.gz JAZYTGLNPAOCNA-XNTDXEJSSA-N 0 0 280.298 4.115 50 10 CICARN CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000004926992 170041728 /nfs/dbraw/zinc/04/17/28/170041728.db2.gz UTHZPFSJUXIUMS-ACCUITESSA-N 0 0 291.441 4.078 50 10 CICARN Cc1cc(=O)oc2c1C=CC(=O)C2=NNc1ccccc1 ZINC000004934942 170042312 /nfs/dbraw/zinc/04/23/12/170042312.db2.gz YJZOQRLRKLAUQN-ISLYRVAYSA-N 0 0 280.283 4.222 50 10 CICARN Cc1cccc(C=C2SC(Nc3ccccc3)=NC2=O)c1 ZINC000007165596 170269953 /nfs/dbraw/zinc/26/99/53/170269953.db2.gz KCRLFRKJWCZDPK-PTNGSMBKSA-N 0 0 294.379 4.077 50 10 CICARN CCCCc1ccc(NCc2ccccc2O)cc1 ZINC000021503974 171306808 /nfs/dbraw/zinc/30/68/08/171306808.db2.gz GMSBTTQYZUXKJV-UHFFFAOYSA-N 0 0 255.361 4.347 50 10 CICARN Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2 ZINC000044607933 175216131 /nfs/dbraw/zinc/21/61/31/175216131.db2.gz NJZHEQOUHLZCOX-WWGRRREGSA-N 0 0 284.309 4.186 50 10 in-vitro CICARN Oc1ccc2ccccc2c1CN1CCc2ccccc21 ZINC000001460895 566893242 /nfs/dbraw/zinc/89/32/42/566893242.db2.gz MBZGHFQCPPKJFC-UHFFFAOYSA-N 0 0 275.351 4.108 50 10 CICARN O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1 ZINC000242522412 566968129 /nfs/dbraw/zinc/96/81/29/566968129.db2.gz IRJKSAIGIYODAN-UHFFFAOYSA-N 0 0 298.298 4.112 50 10 CICARN Oc1ccccc1CNc1nc2ccc(Cl)cc2s1 ZINC000075273619 567067694 /nfs/dbraw/zinc/06/76/94/567067694.db2.gz SQTHUFNLCDINAY-UHFFFAOYSA-N 0 0 290.775 4.267 50 10 CICARN COc1ccccc1C1Nc2cccc3cccc(c32)N1 ZINC000000135808 567819765 /nfs/dbraw/zinc/81/97/65/567819765.db2.gz RKWAQGJGOUNZHN-UHFFFAOYSA-N 0 0 276.339 4.385 50 10 CICARN CCC1(CC)C(=O)c2cc3ccccc3cc2C1=O ZINC000000174166 567821546 /nfs/dbraw/zinc/82/15/46/567821546.db2.gz NKXZSZHLPXBEOQ-UHFFFAOYSA-N 0 0 252.313 4.025 50 10 CICARN COc1cccc(CNc2cccc(C(F)(F)F)c2)c1O ZINC000000257133 567823284 /nfs/dbraw/zinc/82/32/84/567823284.db2.gz UETBKYQPBFBOKM-UHFFFAOYSA-N 0 0 297.276 4.032 50 10 CICARN CC(=O)Nc1ccc(-n2c(C)ccc2-c2ccccc2)cc1 ZINC000000378434 567827975 /nfs/dbraw/zinc/82/79/75/567827975.db2.gz URPDCMMGLCIQCD-UHFFFAOYSA-N 0 0 290.366 4.411 50 10 CICARN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C ZINC000001650576 567840068 /nfs/dbraw/zinc/84/00/68/567840068.db2.gz HYXITZLLTYIPOF-UHFFFAOYSA-N 0 0 294.350 4.248 50 10 biogenic,in-vitro CICARN CN(C)c1ccc(/N=N/c2ccc(N)cc2Cl)cc1 ZINC000004114008 567855255 /nfs/dbraw/zinc/85/52/55/567855255.db2.gz QRZUKOYFMGBEDW-ISLYRVAYSA-N 0 0 274.755 4.404 50 10 CICARN CCn1c2ccccc2nc1NN=C1C=CC(=O)C=C1 ZINC000004114791 567855549 /nfs/dbraw/zinc/85/55/49/567855549.db2.gz UGTOKWDFRRIOAS-ISLYRVAYSA-N 0 0 266.304 4.177 50 10 CICARN CC(C)(/N=N/c1ccccc1)NC(=S)Nc1ccccc1 ZINC000004306736 567856722 /nfs/dbraw/zinc/85/67/22/567856722.db2.gz NFDZMHGFGGXQPH-FMQUCBEESA-N 0 0 298.415 4.493 50 10 CICARN O=c1c(Cl)c2[nH]c3ccccc3nc-2c2ccccc12 ZINC000004381858 567857385 /nfs/dbraw/zinc/85/73/85/567857385.db2.gz INZHZZRXZVJZJE-UHFFFAOYSA-N 0 0 280.714 4.295 50 10 CICARN CCCCCN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S ZINC000002666837 567860094 /nfs/dbraw/zinc/86/00/94/567860094.db2.gz HVLIVSQAZKJDFN-NPRUJURCSA-N 0 0 295.473 4.277 50 10 CICARN Cc1ccc(/N=N/N(C)[C@@H](C)[C@H](O)c2ccccc2)cc1 ZINC000004468875 567867875 /nfs/dbraw/zinc/86/78/75/567867875.db2.gz QAEURDUQZMGCNP-BIGHQGQASA-N 0 0 283.375 4.048 50 10 CICARN CN(C)c1ccc(/C=C/c2nccc3ccccc23)cc1 ZINC000016951879 567874300 /nfs/dbraw/zinc/87/43/00/567874300.db2.gz SZIQJAQQBGULIE-FMIVXFBMSA-N 0 0 274.367 4.471 50 10 CICARN COc1cccc(CNc2cc(Cl)cc(Cl)c2)c1O ZINC000019911010 567879477 /nfs/dbraw/zinc/87/94/77/567879477.db2.gz BNQHKFXSFIKKGC-UHFFFAOYSA-N 0 0 298.169 4.320 50 10 CICARN COc1cccc(CNc2ccccc2C(F)(F)F)c1O ZINC000019905208 567879636 /nfs/dbraw/zinc/87/96/36/567879636.db2.gz IAYSLBWIIJZBMB-UHFFFAOYSA-N 0 0 297.276 4.032 50 10 CICARN CCOc1cccc(CNc2ccc(Cl)cc2)c1O ZINC000019921125 567880081 /nfs/dbraw/zinc/88/00/81/567880081.db2.gz BGPGYLYWZVFWBY-UHFFFAOYSA-N 0 0 277.751 4.056 50 10 CICARN CC(C)=CCC1(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000005631512 567933041 /nfs/dbraw/zinc/93/30/41/567933041.db2.gz LCQWHRWSCRUYAB-UHFFFAOYSA-N 0 0 290.362 4.360 50 10 CICARN O=C1Nc2cc(Cl)ccc2/C1=C/c1c[nH]c2ccccc12 ZINC000000573466 567943785 /nfs/dbraw/zinc/94/37/85/567943785.db2.gz FHCRUBLGAKVUCR-AUWJEWJLSA-N 0 0 294.741 4.314 50 10 CICARN Cc1ccc(C)n1-c1cccc(NC(=O)[C@@H]2CC=CCC2)c1 ZINC000012527594 570327074 /nfs/dbraw/zinc/32/70/74/570327074.db2.gz HPWHFVFWQYDBOW-MRXNPFEDSA-N 0 0 294.398 4.389 50 10 CICARN Nc1ccc(CCCCCCc2ccc(N)cc2)cc1 ZINC000034113055 570404845 /nfs/dbraw/zinc/40/48/45/570404845.db2.gz XLKGPJIGDHZIMW-UHFFFAOYSA-N 0 0 268.404 4.197 50 10 CICARN O=CC1=CC(=NNc2ccc(OC(F)F)cc2)C=CC1=O ZINC000110483083 186299124 /nfs/dbraw/zinc/29/91/24/186299124.db2.gz CZADFIOWVUYXEU-ISLYRVAYSA-N 0 0 292.241 4.222 50 10 CICARN Cc1cc(C=O)c(C)n1-c1cc(Cl)ccc1Cl ZINC000002597454 169814674 /nfs/dbraw/zinc/81/46/74/169814674.db2.gz DHAJEOLBXDGTPV-UHFFFAOYSA-N 0 0 268.143 4.213 50 10 CICARN Cc1ccc(C)n1-c1cccc(NC(=O)c2ccccc2)c1 ZINC000000457737 169645695 /nfs/dbraw/zinc/64/56/95/169645695.db2.gz MLHYAYUXQOQVPT-UHFFFAOYSA-N 0 0 290.366 4.346 50 10 CICARN O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@@H]21 ZINC000004004163 169928775 /nfs/dbraw/zinc/92/87/75/169928775.db2.gz ANRWQDNDIIAQSL-XAYKYTGQSA-N 0 0 292.338 4.421 50 10 CICARN Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccnc1)N2 ZINC000004004308 169928778 /nfs/dbraw/zinc/92/87/78/169928778.db2.gz NJZHEQOUHLZCOX-ZENOOKHLSA-N 0 0 284.309 4.186 50 10 in-vitro CICARN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)[C@@H]1CCCO1 ZINC000004155637 169939208 /nfs/dbraw/zinc/93/92/08/169939208.db2.gz COVHDFZMWABZJJ-QBNCKDSPSA-N 0 0 295.342 4.220 50 10 CICARN Cc1ccc(C)c(C2=C/C(=C\c3ccccc3F)C(=O)O2)c1 ZINC000004578329 169986344 /nfs/dbraw/zinc/98/63/44/169986344.db2.gz WZFCFTPVWLBDCX-XNTDXEJSSA-N 0 0 294.325 4.424 50 10 CICARN CCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S ZINC000005008634 170054721 /nfs/dbraw/zinc/05/47/21/170054721.db2.gz KFDCDBOYIGOJDQ-UKTHLTGXSA-N 0 0 291.441 4.031 50 10 CICARN CN(C)c1ccc(/C=C/c2ccnc3ccccc23)cc1N ZINC000006375156 170195947 /nfs/dbraw/zinc/19/59/47/170195947.db2.gz ZPIGNYBULUNTNI-VQHVLOKHSA-N 0 0 289.382 4.053 50 10 CICARN Nc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000008703691 170347836 /nfs/dbraw/zinc/34/78/36/170347836.db2.gz PCCONUXWVWJYBO-UHFFFAOYSA-N 0 0 268.143 4.155 50 10 CICARN Cc1cc(C(=O)C(=O)c2cc(C)sc2C)c(C)s1 ZINC000015085533 170657269 /nfs/dbraw/zinc/65/72/69/170657269.db2.gz MVUQDCZCJGUFJH-UHFFFAOYSA-N 0 0 278.398 4.109 50 10 CICARN Cc1cnc(SCC(=O)c2ccc(Cl)cc2)s1 ZINC000020281780 171132734 /nfs/dbraw/zinc/13/27/34/171132734.db2.gz LCWPRVYJAMPLER-UHFFFAOYSA-N 0 0 283.805 4.080 50 10 CICARN Oc1ccc(Cl)cc1CNc1cc(F)ccc1Cl ZINC000040477083 174283092 /nfs/dbraw/zinc/28/30/92/174283092.db2.gz CZMBPZDRSLLMCU-UHFFFAOYSA-N 0 0 286.133 4.450 50 10 CICARN Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2 ZINC000059267145 175631395 /nfs/dbraw/zinc/63/13/95/175631395.db2.gz NJZHEQOUHLZCOX-IOASZLSFSA-N 0 0 284.309 4.186 50 10 in-vitro CICARN C[C@@H](Nc1nccc(C2CCCC2)n1)c1ccccc1O ZINC000071419462 176160324 /nfs/dbraw/zinc/16/03/24/176160324.db2.gz 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/nfs/dbraw/zinc/70/62/86/169706286.db2.gz YSINBEJLOVDBSN-UHFFFAOYSA-N 0 0 259.308 4.063 50 10 CICARN O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl ZINC000001704748 169746330 /nfs/dbraw/zinc/74/63/30/169746330.db2.gz VOSNNSVWVJFJCR-UHFFFAOYSA-N 0 0 279.122 4.059 50 10 in-vivo CICARN COc1ccc(/N=N/c2ccc3oc(=O)ccc3c2)cc1 ZINC000004843947 170028963 /nfs/dbraw/zinc/02/89/63/170028963.db2.gz PNFIFURMQXBYIN-ISLYRVAYSA-N 0 0 280.283 4.217 50 10 CICARN Cc1ccc(C2=C/C(=C\c3cccs3)C(=O)O2)cc1C ZINC000005151744 170070898 /nfs/dbraw/zinc/07/08/98/170070898.db2.gz SVSDURHIEJHBED-NTEUORMPSA-N 0 0 282.364 4.346 50 10 CICARN CC(=O)C1=CC(=NNc2ccccc2)C(C)=CC1=O ZINC000005538672 170110381 /nfs/dbraw/zinc/11/03/81/170110381.db2.gz BSXCXEGCFPTMAY-WUKNDPDISA-N 0 0 254.289 4.319 50 10 CICARN Cc1ccc(C)n1-c1cc(Cl)cc2cccnc21 ZINC000005930994 170156984 /nfs/dbraw/zinc/15/69/84/170156984.db2.gz MMNWDMKXCVLSKN-UHFFFAOYSA-N 0 0 256.736 4.296 50 10 CICARN CN(C)c1ccc(/C=C/c2ccnc3c(O)cccc23)cc1 ZINC000006375065 170195766 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ZINC000000066990 169524225 /nfs/dbraw/zinc/52/42/25/169524225.db2.gz WEKCDNWFBRTZPK-UHFFFAOYSA-N 0 0 290.322 4.105 50 10 CICARN O=C1OC(c2ccc(Cl)cc2)=C/C1=C/c1cccs1 ZINC000000446560 169642971 /nfs/dbraw/zinc/64/29/71/169642971.db2.gz MBAMYMLGFNVVCQ-FLIBITNWSA-N 0 0 288.755 4.383 50 10 CICARN CN1CCCc2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000004773278 134651730 /nfs/dbraw/zinc/65/17/30/134651730.db2.gz JAMJMXOIUFLMNT-ISLYRVAYSA-N 0 0 296.330 4.393 50 10 CICARN Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 ZINC000002018978 169768296 /nfs/dbraw/zinc/76/82/96/169768296.db2.gz RWDOREOERSVIRK-UHFFFAOYSA-N 0 0 254.116 4.368 50 10 CICARN CN(C)c1c2ccccc2nc2c(F)c(F)c(F)c(F)c21 ZINC000004269571 169951257 /nfs/dbraw/zinc/95/12/57/169951257.db2.gz MOMYHGFZBDBZFM-UHFFFAOYSA-N 0 0 294.251 4.010 50 10 CICARN Cc1ccc(C2=C/C(=C\c3ccc(F)cc3)C(=O)O2)c(C)c1 ZINC000004949846 170044328 /nfs/dbraw/zinc/04/43/28/170044328.db2.gz ZTBKKSNQNHWPFL-XNTDXEJSSA-N 0 0 294.325 4.424 50 10 CICARN C/C(=C1\C(C)=NN(c2ccccc2)C1=O)c1ccc(C)cc1 ZINC000005543041 170111387 /nfs/dbraw/zinc/11/13/87/170111387.db2.gz LMOSQSYDXLAQPA-JXAWBTAJSA-N 0 0 290.366 4.191 50 10 CICARN Cc1ccc(C=C2SC(Nc3ccccc3)=NC2=O)cc1 ZINC000005588078 170116714 /nfs/dbraw/zinc/11/67/14/170116714.db2.gz CUZVVKUWUQUVKK-PTNGSMBKSA-N 0 0 294.379 4.077 50 10 CICARN O=C1S/C(=C/c2ccco2)C(=S)N1c1ccccc1 ZINC000005774451 170139597 /nfs/dbraw/zinc/13/95/97/170139597.db2.gz JLLSFTFKMNSCJG-FMIVXFBMSA-N 0 0 287.365 4.321 50 10 CICARN CCOc1cccc(CNc2ccc(C)c(Cl)c2)c1O ZINC000019900730 170913288 /nfs/dbraw/zinc/91/32/88/170913288.db2.gz VFSYHHGDTYEXSI-UHFFFAOYSA-N 0 0 291.778 4.365 50 10 CICARN CCOc1cccc(CNc2ccc(F)cc2Cl)c1O ZINC000020595085 171263926 /nfs/dbraw/zinc/26/39/26/171263926.db2.gz JEBZIKBSTKXELN-UHFFFAOYSA-N 0 0 295.741 4.196 50 10 CICARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2 ZINC000043769570 175105511 /nfs/dbraw/zinc/10/55/11/175105511.db2.gz FBKCRWSTGRHOGI-RVKKMQEKSA-N 0 0 292.338 4.421 50 10 CICARN Cc1cccc(C)c1NCc1cc(Cl)ccc1O 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ZINC000000398615 567829098 /nfs/dbraw/zinc/82/90/98/567829098.db2.gz UUGJUVBKBXXALD-UHFFFAOYSA-N 0 0 298.169 4.320 50 10 CICARN Cc1ccc2nc(-c3ccccn3)c(NC3CCCC3)n2c1 ZINC000000417917 567830003 /nfs/dbraw/zinc/83/00/03/567830003.db2.gz DEKOYSAXLHNHNE-UHFFFAOYSA-N 0 0 292.386 4.059 50 10 CICARN COc1ccccc1N[C@@H](C)c1cc(Cl)ccc1O ZINC000000617390 567834479 /nfs/dbraw/zinc/83/44/79/567834479.db2.gz YGNPXVTUXMRGJZ-JTQLQIEISA-N 0 0 277.751 4.227 50 10 CICARN Fc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2 ZINC000001461951 567837769 /nfs/dbraw/zinc/83/77/69/567837769.db2.gz JZIPVNHGWYQPCA-GRDNDAEWSA-N 0 0 266.319 4.047 50 10 CICARN Fc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2 ZINC000004140565 567855566 /nfs/dbraw/zinc/85/55/66/567855566.db2.gz GFFORNJPBHBBKZ-ZQIUZPCESA-N 0 0 266.319 4.047 50 10 CICARN Oc1ccccc1C[NH2+]CCC12CC3CC(CC(C3)C1)C2 ZINC000004560144 567857987 /nfs/dbraw/zinc/85/79/87/567857987.db2.gz ZQPUAJLAXSAIEG-UHFFFAOYSA-N 0 0 285.431 4.088 50 10 in-vitro CICARN CCn1cc(/C=C2\C(=O)Nc3ccccc32)c2ccccc21 ZINC000013148149 567865338 /nfs/dbraw/zinc/86/53/38/567865338.db2.gz NXEZIHQYSUPION-WJDWOHSUSA-N 0 0 288.350 4.154 50 10 CICARN COc1ccc(NCc2cc(Cl)ccc2O)cc1Cl ZINC000019903568 567879468 /nfs/dbraw/zinc/87/94/68/567879468.db2.gz ZARYCADWVLCWSN-UHFFFAOYSA-N 0 0 298.169 4.320 50 10 CICARN Cc1ccc(NCc2cc(Cl)ccc2O)c(C)c1 ZINC000019877483 567879523 /nfs/dbraw/zinc/87/95/23/567879523.db2.gz DVBNHHPQGSKRLG-UHFFFAOYSA-N 0 0 261.752 4.275 50 10 CICARN CN1c2ccccc2S/C1=C\C(=S)C(C)(C)C ZINC000000136921 567923552 /nfs/dbraw/zinc/92/35/52/567923552.db2.gz QOKBRXCORWKOQS-LCYFTJDESA-N 0 0 263.431 4.486 50 10 CICARN Cc1cccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1 ZINC000000468781 567932588 /nfs/dbraw/zinc/93/25/88/567932588.db2.gz PFBJHDQBGPXOKF-UHFFFAOYSA-N 0 0 298.367 4.273 50 10 CICARN O=C1C=CC(=NNc2cccnc2Cl)c2cccnc21 ZINC000012346489 567948345 /nfs/dbraw/zinc/94/83/45/567948345.db2.gz QREXBXGFQJTPOI-VHEBQXMUSA-N 0 0 284.706 4.404 50 10 CICARN Cc1ccc2nc3nc4c(C)ccc(C)c4c(N)c3cc2c1 ZINC000033313751 570253067 /nfs/dbraw/zinc/25/30/67/570253067.db2.gz QEYQVRVMDMAMDZ-UHFFFAOYSA-N 0 0 287.366 4.444 50 10 CICARN S=C(c1ccc(-c2ccccc2)o1)N1CCCCC1 ZINC000000447611 570271649 /nfs/dbraw/zinc/27/16/49/570271649.db2.gz RIANADWHHGJPRV-UHFFFAOYSA-N 0 0 271.385 4.108 50 10 CICARN c1coc(-c2nc3ccccn3c2Nc2ccccc2)c1 ZINC000003906248 570329090 /nfs/dbraw/zinc/32/90/90/570329090.db2.gz SLWCTSPVYONLNO-UHFFFAOYSA-N 0 0 275.311 4.338 50 10 CICARN CCn1cnc2cc(NCc3ccc(Cl)cc3)ccc21 ZINC000000423331 570369565 /nfs/dbraw/zinc/36/95/65/570369565.db2.gz ZFCQFFAVOFMVLT-UHFFFAOYSA-N 0 0 285.778 4.322 50 10 CICARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCCC[C@H]2C)cc1 ZINC000003447816 570399377 /nfs/dbraw/zinc/39/93/77/570399377.db2.gz BLDFJNCUMOKUKV-CQSZACIVSA-N 0 0 296.414 4.109 50 10 CICARN Fc1cccc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21 ZINC000016393554 230371560 /nfs/dbraw/zinc/37/15/60/230371560.db2.gz REWFWFNOWIQSAY-PPHDSNJXSA-N 0 0 266.319 4.047 50 10 CICARN 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CCOc1ccc(C2=C/C(=C/c3cccs3)C(=O)O2)cc1 ZINC000000200058 169572555 /nfs/dbraw/zinc/57/25/55/169572555.db2.gz GNTTXKMQGJMULY-RAXLEYEMSA-N 0 0 298.363 4.128 50 10 CICARN CN(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1F ZINC000001708148 169747103 /nfs/dbraw/zinc/74/71/03/169747103.db2.gz YACXNWMNSRGMFV-RVDMUPIBSA-N 0 0 265.331 4.459 50 10 CICARN Cc1ccc(O)c(N=Nc2ccccc2[N+](=O)[O-])c1 ZINC000005277144 170082050 /nfs/dbraw/zinc/08/20/50/170082050.db2.gz DRPPFIRCBMBJCM-CCEZHUSRSA-N 0 0 257.249 4.024 50 10 CICARN Cc1ccc(C2=NC(=O)/C(=C\c3ccsc3)S2)cc1 ZINC000006076797 170174246 /nfs/dbraw/zinc/17/42/46/170174246.db2.gz TVPQXPBJXMHSFS-MDWZMJQESA-N 0 0 285.393 4.118 50 10 CICARN COc1cccc(CNc2ccc(C(F)(F)F)cc2)c1O ZINC000019909865 170921177 /nfs/dbraw/zinc/92/11/77/170921177.db2.gz XGMZEXYHUHIUNH-UHFFFAOYSA-N 0 0 297.276 4.032 50 10 CICARN Cc1cc(C(=O)NC2CC2)c(C)n1-c1ccc(C(C)C)cc1 ZINC000027800950 171533170 /nfs/dbraw/zinc/53/31/70/171533170.db2.gz VELFGWDHONZOMN-UHFFFAOYSA-N 0 0 296.414 4.110 50 10 CICARN CCOc1cccc(CNc2ccc(F)c(Cl)c2)c1O ZINC000000279784 327636600 /nfs/dbraw/zinc/63/66/00/327636600.db2.gz LARMIGGWLUAVRY-UHFFFAOYSA-N 0 0 295.741 4.196 50 10 CICARN CCOC(=O)c1ccc(N=Nc2ccccc2)cc1 ZINC000254578340 567035679 /nfs/dbraw/zinc/03/56/79/567035679.db2.gz ZABJMLAHGWTODF-UHFFFAOYSA-N 0 0 254.289 4.279 50 10 CICARN COc1ccc(OC)c(NN=C2C=C(Cl)C=CC2=O)c1 ZINC000252460343 567052282 /nfs/dbraw/zinc/05/22/82/567052282.db2.gz DRRJTCUKSJKYFL-UHFFFAOYSA-N 0 0 292.722 4.478 50 10 CICARN CCCn1cnc2cc(NCc3ccc(C)cc3)ccc21 ZINC000002464938 567146798 /nfs/dbraw/zinc/14/67/98/567146798.db2.gz YZBLRXOGAPUABD-UHFFFAOYSA-N 0 0 279.387 4.367 50 10 CICARN Cc1ccc(NCc2ccccc2O)cc1Br ZINC000000041361 567816874 /nfs/dbraw/zinc/81/68/74/567816874.db2.gz ZUFUJMSZYRVNKP-UHFFFAOYSA-N 0 0 292.176 4.075 50 10 CICARN S=C1N=C(c2ccccc2)C[C@@H](c2ccsc2)S1 ZINC000000074469 567817564 /nfs/dbraw/zinc/81/75/64/567817564.db2.gz PWIKMNFYSZMLGC-ZDUSSCGKSA-N 0 0 289.450 4.452 50 10 CICARN CCCn1c2ccccc2nc1-c1ccc(N(C)C)cc1 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