smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C2(C(=O)NC3CC3)CC2)no1 ZINC000409417971 972009481 /nfs/dbraw/zinc/00/94/81/972009481.db2.gz QKCRSVGTQVDTIW-UHFFFAOYSA-N 0 0 206.245 1.293 50 0 BDAARN O=C1[C@@H]2CCCN2C(=O)N1CC=C(Cl)Cl ZINC000585090014 972130742 /nfs/dbraw/zinc/13/07/42/972130742.db2.gz OBAKRFCITOOSPX-LURJTMIESA-N 0 0 249.097 1.732 50 0 BDAARN Cc1cccc(NC(=O)NN2CCC[C@H]2CO)c1 ZINC000585118766 972150082 /nfs/dbraw/zinc/15/00/82/972150082.db2.gz BAPYMZIMEIYIQF-LBPRGKRZSA-N 0 0 249.314 1.488 50 0 BDAARN CCC1CN(CC(=O)NCCc2ccccn2)C1 ZINC000585122188 972152198 /nfs/dbraw/zinc/15/21/98/972152198.db2.gz PYWZKHKLEUCXGT-UHFFFAOYSA-N 0 0 247.342 1.082 50 0 BDAARN O=C(Nc1cc2ccccc2nn1)[C@H]1CCCO1 ZINC000585125140 972158081 /nfs/dbraw/zinc/15/80/81/972158081.db2.gz ICXOXFYBYPZLLT-LLVKDONJSA-N 0 0 243.266 1.747 50 0 BDAARN CCC(=O)N[C@@H](CO)c1csc(C(C)C)n1 ZINC000585138238 972169210 /nfs/dbraw/zinc/16/92/10/972169210.db2.gz XMWLJKXBHIONTC-QMMMGPOBSA-N 0 0 242.344 1.826 50 0 BDAARN CC[C@H](C(=O)NCCc1ccncc1)[N@H+](C)CC ZINC000822555130 968525753 /nfs/dbraw/zinc/52/57/53/968525753.db2.gz WSBOCOKVQPLIMY-CYBMUJFWSA-N 0 0 249.358 1.471 50 0 BDAARN CCn1nc(C(C)C)cc1-c1n[nH]c(COC)n1 ZINC000824485471 968609253 /nfs/dbraw/zinc/60/92/53/968609253.db2.gz HKGMICTZUGTNKQ-UHFFFAOYSA-N 0 0 249.318 1.958 50 0 BDAARN C[C@H](CC(F)(F)F)N1CCCNC(=O)C1 ZINC000828308688 968778248 /nfs/dbraw/zinc/77/82/48/968778248.db2.gz YOCCBVHLTMTMJJ-SSDOTTSWSA-N 0 0 224.226 1.149 50 0 BDAARN O=C1CC[C@H](COc2ncccc2Cl)N1 ZINC000585654580 973926254 /nfs/dbraw/zinc/92/62/54/973926254.db2.gz JFWLDYQFBNBVMP-SSDOTTSWSA-N 0 0 226.663 1.392 50 0 BDAARN CC(C)(C)OC(=O)c1cc2c([n-]1)nc[nH+]c2N ZINC000950697790 974034274 /nfs/dbraw/zinc/03/42/74/974034274.db2.gz IODHEPNYPFJCGI-UHFFFAOYSA-N 0 0 234.259 1.495 50 0 BDAARN CC(C)(C)c1cc(N[C@@H]2COC[C@@H]2O)on1 ZINC000952852846 974051125 /nfs/dbraw/zinc/05/11/25/974051125.db2.gz YIJIGPRWZPQKNM-SFYZADRCSA-N 0 0 226.276 1.144 50 0 BDAARN C=CC(=O)N1CCC[C@@H](c2nnc(C)o2)C1 ZINC000952884488 974060622 /nfs/dbraw/zinc/06/06/22/974060622.db2.gz HKCXWIFBEIVVCE-SECBINFHSA-N 0 0 221.260 1.270 50 0 BDAARN C=CC(=O)N1CC(C)(CC(F)(F)F)C1 ZINC000952884468 974061237 /nfs/dbraw/zinc/06/12/37/974061237.db2.gz HFJBZXOONDKKPY-UHFFFAOYSA-N 0 0 207.195 1.973 50 0 BDAARN C=CC(=O)N1CCC[C@H](C[C@@H]2CCOC2)C1 ZINC000952884506 974061473 /nfs/dbraw/zinc/06/14/73/974061473.db2.gz HQHDVXVYBREPJV-NEPJUHHUSA-N 0 0 223.316 1.838 50 0 BDAARN C=CC(=O)N1CCC(c2cnn(C)c2)CC1 ZINC000952888222 974064770 /nfs/dbraw/zinc/06/47/70/974064770.db2.gz OPYUKVBLOKGUND-UHFFFAOYSA-N 0 0 219.288 1.312 50 0 BDAARN C=CC(=O)N(C)[C@@H]1C[C@H](OC)C12CCC2 ZINC000952884530 985771036 /nfs/dbraw/zinc/77/10/36/985771036.db2.gz IATMFWDPNUQAGA-ZJUUUORDSA-N 0 0 209.289 1.588 50 0 BDAARN CCN(C)c1ccnc(N[C@H](C)C(C)(C)O)n1 ZINC001506405230 988773480 /nfs/dbraw/zinc/77/34/80/988773480.db2.gz IZLQXLZWPPAMSX-SECBINFHSA-N 0 0 238.335 1.504 50 0 BDAARN CCCn1nc(C)c(NC(=O)COC)c1C ZINC001506415636 988774363 /nfs/dbraw/zinc/77/43/63/988774363.db2.gz FGHKOHOBCJMABT-UHFFFAOYSA-N 0 0 225.292 1.495 50 0 BDAARN Cc1ccn2c(nnc2NC(=O)c2ccc[nH]2)n1 ZINC001529099979 990330288 /nfs/dbraw/zinc/33/02/88/990330288.db2.gz KKDNBFWYDVMUEW-UHFFFAOYSA-N 0 0 242.242 1.013 50 0 BDAARN CC(C)n1cnnc1[C@H](C)Nc1ccncc1F ZINC001529180620 990336736 /nfs/dbraw/zinc/33/67/36/990336736.db2.gz MIMUGRUBKLQVER-VIFPVBQESA-N 0 0 249.293 1.988 50 0 BDAARN COC(=O)c1cc(O)ccc1OCC1CC1 ZINC001529596317 990356794 /nfs/dbraw/zinc/35/67/94/990356794.db2.gz HYFHOQWPBWGIAC-UHFFFAOYSA-N 0 0 222.240 1.968 50 0 BDAARN COCc1nsc(NC(=O)c2ccoc2)n1 ZINC000097372283 322987687 /nfs/dbraw/zinc/98/76/87/322987687.db2.gz WAXPIFNPWWXFJP-UHFFFAOYSA-N 0 0 239.256 1.530 50 0 BDAARN Cc1cc(C)n2ncc(C(=O)N(C)C)c2n1 ZINC000032795729 177934317 /nfs/dbraw/zinc/93/43/17/177934317.db2.gz KVTKFTFRFLWDTQ-UHFFFAOYSA-N 0 0 218.260 1.048 50 0 BDAARN Cc1ccc(CNC(=O)NCc2cc[nH]n2)cn1 ZINC000065394012 136210795 /nfs/dbraw/zinc/21/07/95/136210795.db2.gz LOUXZNCCVNQMMD-UHFFFAOYSA-N 0 0 245.286 1.113 50 0 BDAARN Cc1cc(C)nc(N[C@H]2CC[C@H](O)CC2)n1 ZINC000242543452 177945292 /nfs/dbraw/zinc/94/52/92/177945292.db2.gz KACDOSDSGXJVEC-XYPYZODXSA-N 0 0 221.304 1.809 50 0 BDAARN C[C@H](N(C)C(=O)c1cc(F)c[nH]1)C(C)(C)O ZINC000296872366 398142218 /nfs/dbraw/zinc/14/22/18/398142218.db2.gz JWONXLQLOFSCAP-ZETCQYMHSA-N 0 0 228.267 1.385 50 0 BDAARN CCC(CC)(CO)CNc1cnccn1 ZINC000229176876 168328479 /nfs/dbraw/zinc/32/84/79/168328479.db2.gz BWELEYDNQSMVIF-UHFFFAOYSA-N 0 0 209.293 1.687 50 0 BDAARN CC[C@H]1CO[C@H](C)CN1CC(=O)N(CC)CC ZINC000044888965 398144380 /nfs/dbraw/zinc/14/43/80/398144380.db2.gz UYJRIEJMJMSBQQ-NEPJUHHUSA-N 0 0 242.363 1.354 50 0 BDAARN CC(=O)NC[C@@H]1[C@@H](NC(C)=O)[C@@H](C)CC1(C)C ZINC000227183444 187322641 /nfs/dbraw/zinc/32/26/41/187322641.db2.gz IWSKRMRWZDNXBI-AXTRIDKLSA-N 0 0 240.347 1.309 50 0 BDAARN COc1ccc(COc2cn[nH]c2)cc1 ZINC000258242757 349501796 /nfs/dbraw/zinc/50/17/96/349501796.db2.gz AFSJRELGWLBGLF-UHFFFAOYSA-N 0 0 204.229 1.997 50 0 BDAARN Cc1cc(Cn2c(Cl)cccc2=O)on1 ZINC000225471548 178073450 /nfs/dbraw/zinc/07/34/50/178073450.db2.gz NQFLUGVOTPKUHC-UHFFFAOYSA-N 0 0 224.647 1.846 50 0 BDAARN C[C@]12NNC=C1C(=O)N(c1ccc(F)cc1)C2=O ZINC000004721419 398176372 /nfs/dbraw/zinc/17/63/72/398176372.db2.gz FTIHABPNVOCFAM-SKDRFNHKSA-N 0 0 247.229 1.540 50 0 BDAARN Cc1cc(N)ccc1C(=O)N1CCOCC1 ZINC000044748006 178105654 /nfs/dbraw/zinc/10/56/54/178105654.db2.gz HPGVNBIKWOIUIV-UHFFFAOYSA-N 0 0 220.272 1.050 50 0 BDAARN Cc1cc(N)cnc1Sc1nccn1C ZINC000052813770 178108355 /nfs/dbraw/zinc/10/83/55/178108355.db2.gz UVDBOMHSLOHRDY-UHFFFAOYSA-N 0 0 220.301 1.857 50 0 BDAARN Cc1cc(N)nc2nc(C(F)(F)F)nn21 ZINC000003308215 178108840 /nfs/dbraw/zinc/10/88/40/178108840.db2.gz JHLAEDYPMUOURZ-UHFFFAOYSA-N 0 0 217.154 1.034 50 0 BDAARN Cc1cc(N)nc(S[C@@H]2C[C@@H](C)OC2=O)n1 ZINC000048397732 178110230 /nfs/dbraw/zinc/11/02/30/178110230.db2.gz POHCIFUZPHSGLG-RNFRBKRXSA-N 0 0 239.300 1.163 50 0 BDAARN Cc1cc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)no1 ZINC000102072196 178110635 /nfs/dbraw/zinc/11/06/35/178110635.db2.gz IHGZQBCJDXDNEH-JVUFJMBOSA-N 0 0 246.266 1.685 50 0 BDAARN Cc1cc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@@H]3C2=O)no1 ZINC000012660297 178111430 /nfs/dbraw/zinc/11/14/30/178111430.db2.gz CTPRSICAOYQUJR-QNSHHTMESA-N 0 0 248.282 1.909 50 0 BDAARN Cc1cc(N2C[C@@H]3CCC[C@@H]3C2)n2ncnc2n1 ZINC000096462066 178122112 /nfs/dbraw/zinc/12/21/12/178122112.db2.gz CERLHYWVQAZFJK-PHIMTYICSA-N 0 0 243.314 1.669 50 0 BDAARN Cc1cc(NC(=O)CN2CCCCC2)no1 ZINC000000093374 178129554 /nfs/dbraw/zinc/12/95/54/178129554.db2.gz BJYSKMKQZDVVIE-UHFFFAOYSA-N 0 0 223.276 1.407 50 0 BDAARN CCOC(=O)/C=C\C(=O)n1nc(C)cc1C ZINC000097475290 187327374 /nfs/dbraw/zinc/32/73/74/187327374.db2.gz BMVQWUBSMVRPHI-WAYWQWQTSA-N 0 0 222.244 1.259 50 0 BDAARN CCc1[nH]nc(N[C@@H]2CCO[C@H]2C)c1C ZINC000097037946 187327394 /nfs/dbraw/zinc/32/73/94/187327394.db2.gz BIZZPBYOWFIWIY-WCBMZHEXSA-N 0 0 209.293 1.870 50 0 BDAARN Cc1cc(NC(=O)COC(=O)C2CCC2)no1 ZINC000003281043 178131802 /nfs/dbraw/zinc/13/18/02/178131802.db2.gz VEDWZNFTQQRHKO-UHFFFAOYSA-N 0 0 238.243 1.265 50 0 BDAARN CCC(CC)C(C(=O)OC)C(=O)OC ZINC000012359271 168342546 /nfs/dbraw/zinc/34/25/46/168342546.db2.gz LHJTVXUTWGDTQT-UHFFFAOYSA-N 0 0 202.250 1.385 50 0 BDAARN Cc1cc(NC(=O)NC(=O)c2ccccc2)n[nH]1 ZINC000000269546 178137625 /nfs/dbraw/zinc/13/76/25/178137625.db2.gz UBWZWOXRRYDEPN-UHFFFAOYSA-N 0 0 244.254 1.680 50 0 BDAARN Cc1cc(NC(=O)NCc2ccco2)no1 ZINC000040474206 178140939 /nfs/dbraw/zinc/14/09/39/178140939.db2.gz LNFOEPVVXXKHSU-UHFFFAOYSA-N 0 0 221.216 1.898 50 0 BDAARN Cc1cc(NC(=O)[C@@H]2C[C@H]2c2cnn(C)c2)no1 ZINC000095956434 178147020 /nfs/dbraw/zinc/14/70/20/178147020.db2.gz PZAWFNVMGKEEJN-VHSXEESVSA-N 0 0 246.270 1.459 50 0 BDAARN Cc1cc(NC(=O)[C@H](C)n2cccn2)n(C)n1 ZINC000040090319 178147716 /nfs/dbraw/zinc/14/77/16/178147716.db2.gz YYITZJKYLPBHHB-VIFPVBQESA-N 0 0 233.275 1.125 50 0 BDAARN Cc1cc(NC(=O)c2c(C)noc2C)n(C)n1 ZINC000040072596 178148987 /nfs/dbraw/zinc/14/89/87/178148987.db2.gz WRRKHCRVIPIZSH-UHFFFAOYSA-N 0 0 234.259 1.586 50 0 BDAARN Cc1cc(NC(=O)c2cc3ncccn3n2)no1 ZINC000002788160 178149713 /nfs/dbraw/zinc/14/97/13/178149713.db2.gz FDYLJWMZUUHZSI-UHFFFAOYSA-N 0 0 243.226 1.278 50 0 BDAARN Cc1cc(NC(=O)c2cnn(CC(C)C)c2)n[nH]1 ZINC000180327167 178151944 /nfs/dbraw/zinc/15/19/44/178151944.db2.gz VQJGBKGBGDBPBX-UHFFFAOYSA-N 0 0 247.302 1.823 50 0 BDAARN Cc1nn(C)c2nc(OC(=O)N(C)C)cc(C)c12 ZINC000000094682 178206417 /nfs/dbraw/zinc/20/64/17/178206417.db2.gz UAGCNZUMQLKOQO-UHFFFAOYSA-N 0 0 248.286 1.646 50 0 BDAARN Cc1cc(S(=O)(=O)n2cccn2)ccc1F ZINC000004992990 178216600 /nfs/dbraw/zinc/21/66/00/178216600.db2.gz MDAMGVIJRLIYDU-UHFFFAOYSA-N 0 0 240.259 1.568 50 0 BDAARN CC(C)C[C@H]1COCCN1c1ccncn1 ZINC000170606604 361799117 /nfs/dbraw/zinc/79/91/17/361799117.db2.gz AGPDRSFOYWGZPQ-NSHDSACASA-N 0 0 221.304 1.728 50 0 BDAARN Cc1ccc(C(=O)NC[C@@H]2CCCC2=O)o1 ZINC000170606040 361795303 /nfs/dbraw/zinc/79/53/03/361795303.db2.gz RHRLHEMHYDREEC-VIFPVBQESA-N 0 0 221.256 1.687 50 0 BDAARN C[C@@H]1C[C@H]1COC(=O)c1ccc2nnn(C)c2c1 ZINC000097112966 398237212 /nfs/dbraw/zinc/23/72/12/398237212.db2.gz UENGACHRHQMXDF-SCZZXKLOSA-N 0 0 245.282 1.781 50 0 BDAARN Cc1cc2c([nH]c(-c3ccncn3)nc2=O)s1 ZINC000225566486 178277305 /nfs/dbraw/zinc/27/73/05/178277305.db2.gz APJVCPLORGRQIS-UHFFFAOYSA-N 0 0 244.279 1.750 50 0 BDAARN Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccco1 ZINC000002482107 178282131 /nfs/dbraw/zinc/28/21/31/178282131.db2.gz OWBFOPJTOGDDQN-POHAHGRESA-N 0 0 243.218 1.945 50 0 BDAARN Cc1cc2c(cc1F)C(=O)N[C@@H](c1ncc[nH]1)N2 ZINC000096429907 178288384 /nfs/dbraw/zinc/28/83/84/178288384.db2.gz DITRSUNWTCZDLM-NSHDSACASA-N 0 0 246.245 1.711 50 0 BDAARN Cc1cc2ncc(Br)cn2n1 ZINC000020281745 178303531 /nfs/dbraw/zinc/30/35/31/178303531.db2.gz JUWPPXBKRXAJMY-UHFFFAOYSA-N 0 0 212.050 1.800 50 0 BDAARN Cc1cc2nnn([C@H](C)CO)c2cc1C ZINC000082238017 178306792 /nfs/dbraw/zinc/30/67/92/178306792.db2.gz OVALSEQGHGYNES-SECBINFHSA-N 0 0 205.261 1.601 50 0 BDAARN Cc1n[nH]c(=O)n1-c1ccc(C)c(C)c1 ZINC000065394121 178346198 /nfs/dbraw/zinc/34/61/98/178346198.db2.gz UODUJHLKMGCNNU-UHFFFAOYSA-N 0 0 203.245 1.486 50 0 BDAARN Cc1ccc(/C=c2/sc3ncnn3c2=O)cc1 ZINC000000390129 178360278 /nfs/dbraw/zinc/36/02/78/178360278.db2.gz MTEFNPNSGOOALH-UXBLZVDNSA-N 0 0 243.291 1.007 50 0 BDAARN Cc1ccc(C(=O)N(C)Cc2ncc[nH]2)c(C)n1 ZINC000070979451 178379922 /nfs/dbraw/zinc/37/99/22/178379922.db2.gz XEUQEMOYKQPBHD-UHFFFAOYSA-N 0 0 244.298 1.694 50 0 BDAARN Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(=O)[nH]1 ZINC000075118328 178399643 /nfs/dbraw/zinc/39/96/43/178399643.db2.gz LFQZLJMLSLUPQS-NXEZZACHSA-N 0 0 248.326 1.801 50 0 BDAARN Cc1ccc(C(=O)NCC(F)(F)F)nn1 ZINC000336277890 178403824 /nfs/dbraw/zinc/40/38/24/178403824.db2.gz KYBFQWALASQWAA-UHFFFAOYSA-N 0 0 219.166 1.077 50 0 BDAARN Cc1ccc(C(=O)NCCO)c(Cl)c1 ZINC000002882614 178409587 /nfs/dbraw/zinc/40/95/87/178409587.db2.gz WLIGYXXBOCTKKJ-UHFFFAOYSA-N 0 0 213.664 1.371 50 0 BDAARN C[C@H](Cn1cccn1)NC(=O)Nc1cccnc1 ZINC000046885720 398268885 /nfs/dbraw/zinc/26/88/85/398268885.db2.gz UZFHGPJTUMTOEH-SNVBAGLBSA-N 0 0 245.286 1.488 50 0 BDAARN CSc1nc(N)nc(-c2cccnc2)n1 ZINC000000076672 342672936 /nfs/dbraw/zinc/67/29/36/342672936.db2.gz BEQXEURXEHAMQN-UHFFFAOYSA-N 0 0 219.273 1.238 50 0 BDAARN C[C@@]1(c2ccc(Cl)cc2)NC(=O)NC1=O ZINC000000078255 342672981 /nfs/dbraw/zinc/67/29/81/342672981.db2.gz FJMQOXCSOMULOY-JTQLQIEISA-N 0 0 224.647 1.395 50 0 BDAARN CSc1nc(N)nc(-c2cccs2)n1 ZINC000000076669 342673150 /nfs/dbraw/zinc/67/31/50/342673150.db2.gz DKBHZJZOKUMDEF-UHFFFAOYSA-N 0 0 224.314 1.904 50 0 BDAARN COC(=O)CSc1ncccc1C(=O)OC ZINC000000081080 342673377 /nfs/dbraw/zinc/67/33/77/342673377.db2.gz LKBJZLDRYJZJIZ-UHFFFAOYSA-N 0 0 241.268 1.133 50 0 BDAARN CSc1nnnn1-c1cccc(O)c1 ZINC000000107928 342674694 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ZINC000065199555 169253066 /nfs/dbraw/zinc/25/30/66/169253066.db2.gz QAMGLVHZGCFYMA-UHFFFAOYSA-N 0 0 241.316 1.033 50 0 BDAARN c1ccc(C2=N[C@H]3CSC[C@H]3O2)cc1 ZINC000000518447 183388692 /nfs/dbraw/zinc/38/86/92/183388692.db2.gz CGYFXQUFPOYHHK-VHSXEESVSA-N 0 0 205.282 1.947 50 0 BDAARN c1nnc2ccc(NCCc3ccccc3)nn12 ZINC000005068540 183395350 /nfs/dbraw/zinc/39/53/50/183395350.db2.gz LVLIMPYYRIAXBX-UHFFFAOYSA-N 0 0 239.282 1.779 50 0 aggregator BDAARN CCCNS(=O)(=O)c1ccc(Cl)c(N)c1 ZINC000011801218 169272129 /nfs/dbraw/zinc/27/21/29/169272129.db2.gz OKXQAAORQZDBNI-UHFFFAOYSA-N 0 0 248.735 1.611 50 0 BDAARN CCCNS(=O)(=O)c1ccc(OCC)cc1 ZINC000002179490 169272273 /nfs/dbraw/zinc/27/22/73/169272273.db2.gz MGDPNCZMQCVKHY-UHFFFAOYSA-N 0 0 243.328 1.774 50 0 BDAARN CCCNS(=O)(=O)c1ccc(C)c(F)c1 ZINC000037064508 169272374 /nfs/dbraw/zinc/27/23/74/169272374.db2.gz KUXNEFQNXXEDFU-UHFFFAOYSA-N 0 0 231.292 1.822 50 0 BDAARN c1[nH]nc2ncnc(NCc3ccccc3)c12 ZINC000004317660 183406281 /nfs/dbraw/zinc/40/62/81/183406281.db2.gz NNSLOBNGHHXORI-UHFFFAOYSA-N 0 0 225.255 1.965 50 0 biogenic BDAARN CCCOC(=O)[C@H](C)Sc1nnc(N)s1 ZINC000040939770 169300615 /nfs/dbraw/zinc/30/06/15/169300615.db2.gz PXHOAHBFHLENRB-YFKPBYRVSA-N 0 0 247.345 1.554 50 0 BDAARN CCCOC(=O)c1ccc(OC(=O)NC)cc1 ZINC000001740945 169301784 /nfs/dbraw/zinc/30/17/84/169301784.db2.gz UWTLRLQKVGPASV-UHFFFAOYSA-N 0 0 237.255 1.972 50 0 BDAARN CCCOc1cc(S(N)(=O)=O)ccc1Cl ZINC000040538349 169315729 /nfs/dbraw/zinc/31/57/29/169315729.db2.gz AEXDQBKJWQGZDX-UHFFFAOYSA-N 0 0 249.719 1.776 50 0 BDAARN CCCNc1cc(C(=O)N2CCCC2)nc(C)n1 ZINC000096182701 169293606 /nfs/dbraw/zinc/29/36/06/169293606.db2.gz ALTRTFRXOZXPGY-UHFFFAOYSA-N 0 0 248.330 1.843 50 0 BDAARN CCCNc1ccccc1NC(=O)CNC(C)=O ZINC000190133046 169295245 /nfs/dbraw/zinc/29/52/45/169295245.db2.gz ZDERHLDQBGSSJM-UHFFFAOYSA-N 0 0 249.314 1.583 50 0 BDAARN CCCS(=O)(=O)NC[C@]1(C)CCCC[C@@H]1O ZINC000096451102 169332899 /nfs/dbraw/zinc/33/28/99/169332899.db2.gz 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0 BDAARN COC(=O)C(C)(C)N(C)C(=O)OC(C)(C)C ZINC000096675808 383874970 /nfs/dbraw/zinc/87/49/70/383874970.db2.gz HZFAIMKGZQHPDC-UHFFFAOYSA-N 0 0 231.292 1.805 50 0 BDAARN CS(=O)(=O)c1cc(Cl)ccc1N ZINC000088063765 383878753 /nfs/dbraw/zinc/87/87/53/383878753.db2.gz FGQDFMQIRCHBHY-UHFFFAOYSA-N 0 0 205.666 1.326 50 0 BDAARN COC(=O)c1c(C)noc1-c1cc(C)on1 ZINC000000122210 383830450 /nfs/dbraw/zinc/83/04/50/383830450.db2.gz FDSIFWDGJSJXMP-UHFFFAOYSA-N 0 0 222.200 1.733 50 0 BDAARN COCc1ccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])cc1 ZINC000088570085 383911053 /nfs/dbraw/zinc/91/10/53/383911053.db2.gz GZIIMYNXPZKWPB-VXGBXAGGSA-N 0 0 235.283 1.221 50 0 BDAARN O=C1Nc2c(c(Br)ccc2F)C1=O ZINC000036751615 383911173 /nfs/dbraw/zinc/91/11/73/383911173.db2.gz GEILBCZHJGIPBQ-UHFFFAOYSA-N 0 0 244.019 1.723 50 0 BDAARN CCOc1cncc(N[C@@H](C)[C@H]2CCCO2)n1 ZINC000091427473 383917068 /nfs/dbraw/zinc/91/70/68/383917068.db2.gz SSDLEOROBLEIRV-VHSXEESVSA-N 0 0 237.303 1.855 50 0 BDAARN C[C@@H](CO)Nc1nc2ccccc2cc1CO ZINC000091485268 383918404 /nfs/dbraw/zinc/91/84/04/383918404.db2.gz XAQNMWDEQVIYTN-VIFPVBQESA-N 0 0 232.283 1.520 50 0 BDAARN Cc1nc(Cn2ccnc2C(C)C)no1 ZINC000070423081 383922809 /nfs/dbraw/zinc/92/28/09/383922809.db2.gz NRUGKKFNEAGUDM-UHFFFAOYSA-N 0 0 206.249 1.746 50 0 BDAARN Cc1n[nH]c(C)c1[C@@H]1CC(=O)Nc2onc(C)c21 ZINC000067648914 383932718 /nfs/dbraw/zinc/93/27/18/383932718.db2.gz QGOHMMGJKPZBDR-QMMMGPOBSA-N 0 0 246.270 1.797 50 0 BDAARN Nc1c(-c2ccncc2)nc2ccccn21 ZINC000036222000 383885457 /nfs/dbraw/zinc/88/54/57/383885457.db2.gz WOOYYFOUNCBKTP-UHFFFAOYSA-N 0 0 210.240 1.979 50 0 BDAARN O=Cc1cc(=O)n2c3c(cccc13)CCC2 ZINC000001058322 383889421 /nfs/dbraw/zinc/88/94/21/383889421.db2.gz FVZYAROQZUKQBQ-UHFFFAOYSA-N 0 0 213.236 1.760 50 0 BDAARN CN[C@H](c1ccc(F)cc1)c1ncccn1 ZINC000037469165 383981029 /nfs/dbraw/zinc/98/10/29/383981029.db2.gz WSLPYTVJBVFRMG-LLVKDONJSA-N 0 0 217.247 1.925 50 0 BDAARN COCCn1c(COC)nc2ccccc21 ZINC000002842245 383989204 /nfs/dbraw/zinc/98/92/04/383989204.db2.gz FGJMXIPLUNRRLK-UHFFFAOYSA-N 0 0 220.272 1.829 50 0 BDAARN Cn1c(CO)nnc1S[C@H]1C=CCCC1 ZINC000089741345 383991020 /nfs/dbraw/zinc/99/10/20/383991020.db2.gz UCGKKTIOWSANAI-QMMMGPOBSA-N 0 0 225.317 1.508 50 0 BDAARN O=C(c1cccnc1)N1CCOCC(F)(F)C1 ZINC000288884268 383991590 /nfs/dbraw/zinc/99/15/90/383991590.db2.gz IAIVTHMOBDAVAA-UHFFFAOYSA-N 0 0 242.225 1.189 50 0 BDAARN Cc1n[nH]c([C@@H]2NCCc3nc[nH]c32)c1Cl ZINC000067724637 383938868 /nfs/dbraw/zinc/93/88/68/383938868.db2.gz WDTOBGATGGAPGQ-SNVBAGLBSA-N 0 0 237.694 1.330 50 0 BDAARN C[NH+](C)CCCCOc1cc(C(=O)[O-])ccn1 ZINC000067801554 383946673 /nfs/dbraw/zinc/94/66/73/383946673.db2.gz NSMOIRAODMTBLN-UHFFFAOYSA-N 0 0 238.287 1.500 50 0 BDAARN CC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000067800956 383946789 /nfs/dbraw/zinc/94/67/89/383946789.db2.gz LCOCMEGQRKOYAP-VIFPVBQESA-N 0 0 228.292 1.132 50 0 BDAARN Cc1noc(CN(C)Cc2cnn(C(C)C)c2)n1 ZINC000067774564 383947928 /nfs/dbraw/zinc/94/79/28/383947928.db2.gz NYFMXJRHFOCKJH-UHFFFAOYSA-N 0 0 249.318 1.787 50 0 BDAARN Cc1nnsc1CN(C)Cc1ncc[nH]1 ZINC000067850713 383952159 /nfs/dbraw/zinc/95/21/59/383952159.db2.gz VLTFVEGQLULLCJ-UHFFFAOYSA-N 0 0 223.305 1.202 50 0 BDAARN FC1(F)CN(Cc2c[nH]cn2)CC1(F)F ZINC000334794894 383952752 /nfs/dbraw/zinc/95/27/52/383952752.db2.gz TUTACDLMKWDALV-UHFFFAOYSA-N 0 0 223.173 1.496 50 0 BDAARN C[NH2+][C@@H](C(=O)[O-])c1cc(F)ccc1F ZINC000037180375 383955053 /nfs/dbraw/zinc/95/50/53/383955053.db2.gz CKSBJYFSKSPAMJ-MRVPVSSYSA-N 0 0 201.172 1.310 50 0 biogenic BDAARN C=Cc1cccnc1S(=O)(=O)NC(C)(C)C ZINC000071766298 384000677 /nfs/dbraw/zinc/00/06/77/384000677.db2.gz LCJFPONGQLTGCD-UHFFFAOYSA-N 0 0 240.328 1.801 50 0 BDAARN Cn1ccc(CN2CCO[C@@H](CF)C2)c1 ZINC000334859907 383968995 /nfs/dbraw/zinc/96/89/95/383968995.db2.gz OTKNQECPSOHSEA-NSHDSACASA-N 0 0 212.268 1.195 50 0 BDAARN COC(=O)c1cc2[nH]ccc2c(OC(C)=O)c1 ZINC000002541461 383974183 /nfs/dbraw/zinc/97/41/83/383974183.db2.gz FTPCMLXELAQFGT-UHFFFAOYSA-N 0 0 233.223 1.880 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384085681 /nfs/dbraw/zinc/08/56/81/384085681.db2.gz MUYVOGAJRCBWCY-UHFFFAOYSA-N 0 0 203.998 1.796 50 0 BDAARN Cc1ccc(C(F)(F)F)c(C[C@@H]([NH3+])C(=O)[O-])c1 ZINC000038530016 384086284 /nfs/dbraw/zinc/08/62/84/384086284.db2.gz QLXKOHLMGPSUIS-SECBINFHSA-N 0 0 247.216 1.968 50 0 BDAARN COC[C@@H](C)NC(=O)c1ccc2nccnc2c1 ZINC000004811172 384073607 /nfs/dbraw/zinc/07/36/07/384073607.db2.gz AFMSHJONFFOUEM-SECBINFHSA-N 0 0 245.282 1.395 50 0 BDAARN COC(=O)c1cc2c(nc1N)CCCC2 ZINC000039086955 384100337 /nfs/dbraw/zinc/10/03/37/384100337.db2.gz QHIJTJILLDJFKQ-UHFFFAOYSA-N 0 0 206.245 1.329 50 0 BDAARN CCCCOC(=O)[C@H](O)C(F)(F)F ZINC000091251953 384109394 /nfs/dbraw/zinc/10/93/94/384109394.db2.gz GGJCELATQDWCKB-YFKPBYRVSA-N 0 0 200.156 1.253 50 0 BDAARN Cn1nc2[nH]cc(Br)cc-2c1=O ZINC000307626546 384128103 /nfs/dbraw/zinc/12/81/03/384128103.db2.gz KPPLGANHODHPFZ-UHFFFAOYSA-N 0 0 228.049 1.024 50 0 BDAARN CC[C@@H](NC(=O)c1ccccc1)C(N)=S ZINC000040352981 384148210 /nfs/dbraw/zinc/14/82/10/384148210.db2.gz 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384200940 /nfs/dbraw/zinc/20/09/40/384200940.db2.gz FKPXZBPRPONMJQ-ZCFIWIBFSA-N 0 0 203.307 1.379 50 0 BDAARN Cn1nc(Br)nc1Br ZINC000009142806 384234771 /nfs/dbraw/zinc/23/47/71/384234771.db2.gz OAPQSGTTZLYWJB-UHFFFAOYSA-N 0 0 240.886 1.340 50 0 BDAARN COC(=O)c1ccccc1N1C(=O)CCC1=O ZINC000008730077 384211577 /nfs/dbraw/zinc/21/15/77/384211577.db2.gz URLBCVBRLDHUGC-UHFFFAOYSA-N 0 0 233.223 1.127 50 0 BDAARN NC(=S)NNc1cccc(Br)c1 ZINC000008873664 384224290 /nfs/dbraw/zinc/22/42/90/384224290.db2.gz WVRBZVCWCFGIHP-UHFFFAOYSA-N 0 0 246.133 1.609 50 0 BDAARN CS(=O)(=O)NCCCc1ccc(F)cc1 ZINC000010543302 384276960 /nfs/dbraw/zinc/27/69/60/384276960.db2.gz SDUMRLFVZHIKJN-UHFFFAOYSA-N 0 0 231.292 1.308 50 0 BDAARN O=C1N[C@H](c2ccccn2)Nc2ccccc21 ZINC000009607400 384258348 /nfs/dbraw/zinc/25/83/48/384258348.db2.gz NTZOOVUEDABBOI-GFCCVEGCSA-N 0 0 225.251 1.936 50 0 BDAARN CS(=O)(=O)NCCc1ccc(Cl)cc1 ZINC000000036011 384271416 /nfs/dbraw/zinc/27/14/16/384271416.db2.gz XVIAVCZGURQEAB-UHFFFAOYSA-N 0 0 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ZINC000095930646 384409445 /nfs/dbraw/zinc/40/94/45/384409445.db2.gz OTBLXJXQCXWEFG-UHFFFAOYSA-N 0 0 230.061 1.557 50 0 BDAARN CSCC(=O)Nc1nc(C)cs1 ZINC000015007375 384415923 /nfs/dbraw/zinc/41/59/23/384415923.db2.gz NGRGICHITWSUEW-UHFFFAOYSA-N 0 0 202.304 1.753 50 0 BDAARN Nc1n[nH]c2c1CCN(Cc1ccccc1)C2 ZINC000096029593 384421768 /nfs/dbraw/zinc/42/17/68/384421768.db2.gz KBXMKQKGUGKZRA-UHFFFAOYSA-N 0 0 228.299 1.550 50 0 BDAARN Cc1noc(CO)c1I ZINC000096031785 384421997 /nfs/dbraw/zinc/42/19/97/384421997.db2.gz JWROZXJJWOCEJO-UHFFFAOYSA-N 0 0 239.012 1.080 50 0 BDAARN CC1(C)CC(=O)N(c2nccs2)C(=O)C1 ZINC000001639680 384425023 /nfs/dbraw/zinc/42/50/23/384425023.db2.gz UBABNJKQBJEODA-UHFFFAOYSA-N 0 0 224.285 1.823 50 0 BDAARN Cn1ccnc1CSC1CCOCC1 ZINC000095439486 384377795 /nfs/dbraw/zinc/37/77/95/384377795.db2.gz GEXPIGHSIBSFND-UHFFFAOYSA-N 0 0 212.318 1.832 50 0 BDAARN Nc1nnc(Sc2ccc(C=O)o2)s1 ZINC000095470850 384378366 /nfs/dbraw/zinc/37/83/66/384378366.db2.gz WBDPQWQASGZOAU-UHFFFAOYSA-N 0 0 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COC[C@H](C)C(=O)N[C@H](CO)c1ccccc1 ZINC000097232947 384463062 /nfs/dbraw/zinc/46/30/62/384463062.db2.gz VOVOYSMLCQYPEP-CMPLNLGQSA-N 0 0 237.299 1.119 50 0 BDAARN Cc1cccc(CS(=O)(=O)N(C)C)c1 ZINC000016579031 384463427 /nfs/dbraw/zinc/46/34/27/384463427.db2.gz KQEXGOCOOSHBJF-UHFFFAOYSA-N 0 0 213.302 1.386 50 0 BDAARN CCOCCSc1nnnn1CC(C)C ZINC000096990046 384481662 /nfs/dbraw/zinc/48/16/62/384481662.db2.gz XLSYRRNCVIGLFM-UHFFFAOYSA-N 0 0 230.337 1.458 50 0 BDAARN CO[C@]1(C)C[C@@H](NC(=O)NC2CC2)C1(C)C ZINC000072932089 384494025 /nfs/dbraw/zinc/49/40/25/384494025.db2.gz AIPAPEPXHQQYEO-BXKDBHETSA-N 0 0 226.320 1.652 50 0 BDAARN Cc1cccc(C(=O)OCCN2CCOCC2)c1 ZINC000019877206 384550423 /nfs/dbraw/zinc/55/04/23/384550423.db2.gz MMUPCRBGIJZGFN-UHFFFAOYSA-N 0 0 249.310 1.484 50 0 BDAARN COC(=O)c1c2oc(N)nc2ccc1F ZINC000097757440 384553439 /nfs/dbraw/zinc/55/34/39/384553439.db2.gz LUBOBAFKJFBAJG-UHFFFAOYSA-N 0 0 210.164 1.336 50 0 BDAARN C[C@H]([NH2+]Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000019787714 384537714 /nfs/dbraw/zinc/53/77/14/384537714.db2.gz FBMVXXOKUYWDEC-ZETCQYMHSA-N 0 0 213.664 1.903 50 0 BDAARN O=C(c1cc[nH]c(=O)c1)N1C[C@H]2CCCC[C@@H]2C1 ZINC000098020261 384537984 /nfs/dbraw/zinc/53/79/84/384537984.db2.gz PRQUBHIQXISGFM-VXGBXAGGSA-N 0 0 246.310 1.637 50 0 BDAARN CCN(CC)c1cn[nH]c(=O)c1Cl ZINC000020030762 384570965 /nfs/dbraw/zinc/57/09/65/384570965.db2.gz NSNFSCSLLGUNRO-UHFFFAOYSA-N 0 0 201.657 1.270 50 0 BDAARN C[NH+](C)CCn1cc(C(=O)[O-])c2ccccc21 ZINC000020074608 384572316 /nfs/dbraw/zinc/57/23/16/384572316.db2.gz WNNDRPCHXLHBSP-UHFFFAOYSA-N 0 0 232.283 1.901 50 0 BDAARN C[C@]1(c2ccc(F)c(Cl)c2)NC(=O)NC1=O ZINC000020078513 384574956 /nfs/dbraw/zinc/57/49/56/384574956.db2.gz WVEPYQAJSBOLQH-SNVBAGLBSA-N 0 0 242.637 1.534 50 0 BDAARN Cc1noc(C)c1CNC(=O)NCc1ccco1 ZINC000098211911 384604389 /nfs/dbraw/zinc/60/43/89/384604389.db2.gz GPMICLYSKVUEPX-UHFFFAOYSA-N 0 0 249.270 1.884 50 0 BDAARN CCc1ccc(Nc2ncnc(N)n2)cc1 ZINC000020192654 384593519 /nfs/dbraw/zinc/59/35/19/384593519.db2.gz 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383835839 /nfs/dbraw/zinc/83/58/39/383835839.db2.gz VTXPYYTZBSOMMH-UHFFFAOYSA-N 0 0 208.213 1.811 50 0 BDAARN c1cncc(-c2n[nH]c(-c3cccnc3)n2)c1 ZINC000000173677 383839737 /nfs/dbraw/zinc/83/97/37/383839737.db2.gz QRUAQEICKNABEF-UHFFFAOYSA-N 0 0 223.239 1.929 50 0 BDAARN COC(=O)c1cc(C(F)(F)F)cnc1N ZINC000066054389 383844730 /nfs/dbraw/zinc/84/47/30/383844730.db2.gz OJQOTGQGUUMFLP-UHFFFAOYSA-N 0 0 220.150 1.469 50 0 BDAARN COC(=O)c1ccc(N2CCCC2=O)cc1 ZINC000000218245 383845645 /nfs/dbraw/zinc/84/56/45/383845645.db2.gz DKZFCNDOGOKHQH-UHFFFAOYSA-N 0 0 219.240 1.600 50 0 BDAARN O=C(Nn1cnnc1)c1ccccc1Cl ZINC000000249390 383848013 /nfs/dbraw/zinc/84/80/13/383848013.db2.gz UBXBNHYVBQGVLX-UHFFFAOYSA-N 0 0 222.635 1.315 50 0 BDAARN COC(=O)c1cc(O)cc(OC(C)C)c1 ZINC000035287390 383849045 /nfs/dbraw/zinc/84/90/45/383849045.db2.gz DEBIRCCWRNLVFD-UHFFFAOYSA-N 0 0 210.229 1.966 50 0 BDAARN CC(=O)N1CCN(c2ccc(O)c(F)c2)CC1 ZINC000087493611 383849429 /nfs/dbraw/zinc/84/94/29/383849429.db2.gz 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Cc1nnc2c(N(C)C)nc3ccccc3n12 ZINC000000477386 383872770 /nfs/dbraw/zinc/87/27/70/383872770.db2.gz KFUFUOHKSHKKKG-UHFFFAOYSA-N 0 0 227.271 1.652 50 0 BDAARN CC(=O)N[C@H]1c2ccccc2N(C(C)C)C1=O ZINC000000536764 383874887 /nfs/dbraw/zinc/87/48/87/383874887.db2.gz YQYLITQIPWKMOV-LBPRGKRZSA-N 0 0 232.283 1.619 50 0 BDAARN Nc1nonc1-c1noc(-c2ccc(F)cc2)n1 ZINC000000128704 383829354 /nfs/dbraw/zinc/82/93/54/383829354.db2.gz PNGCFIWVTAQKRH-UHFFFAOYSA-N 0 0 247.189 1.508 50 0 BDAARN CCCCNc1cc(Cl)nc(N)n1 ZINC000001608684 383912760 /nfs/dbraw/zinc/91/27/60/383912760.db2.gz USOQULOSUZEEKY-UHFFFAOYSA-N 0 0 200.673 1.924 50 0 BDAARN O=C1CN[C@@H]2CCCc3cccc(c32)N1 ZINC000088611587 383915612 /nfs/dbraw/zinc/91/56/12/383915612.db2.gz ABRFGHAQPJMYTC-SECBINFHSA-N 0 0 202.257 1.606 50 0 BDAARN COCc1nsc(N[C@H](C)[C@H]2CCCO2)n1 ZINC000091427149 383918266 /nfs/dbraw/zinc/91/82/66/383918266.db2.gz TVMADVADYUYYMO-HTQZYQBOSA-N 0 0 243.332 1.664 50 0 BDAARN C[C@H](NC(=O)c1cncn1C)C(C)(F)F ZINC000334634985 383924693 /nfs/dbraw/zinc/92/46/93/383924693.db2.gz RIZGLRSEFMRFLU-LURJTMIESA-N 0 0 217.219 1.194 50 0 BDAARN O=C(Nc1nncs1)c1ccccc1 ZINC000000892651 383884198 /nfs/dbraw/zinc/88/41/98/383884198.db2.gz RWOUBULBQYRRNL-UHFFFAOYSA-N 0 0 205.242 1.790 50 0 in-vivo BDAARN O=C(/C=C\c1cccs1)NN1CCOCC1 ZINC000006097066 383889359 /nfs/dbraw/zinc/88/93/59/383889359.db2.gz RKDPSQHGNHRWRJ-ARJAWSKDSA-N 0 0 238.312 1.125 50 0 BDAARN C[C@H](NC(=O)c1cccn1C)c1ccccn1 ZINC000032973709 383892507 /nfs/dbraw/zinc/89/25/07/383892507.db2.gz VJALMOYGOQNICW-JTQLQIEISA-N 0 0 229.283 1.911 50 0 BDAARN O=C1Nc2ccccc2C(=O)N2CCCC[C@@H]12 ZINC000001351728 383893595 /nfs/dbraw/zinc/89/35/95/383893595.db2.gz APCKVEZDYLVVIN-NSHDSACASA-N 0 0 230.267 1.633 50 0 biogenic BDAARN Cc1ccc(C)c(CC(=O)OC2COC2)c1 ZINC000071883942 383894043 /nfs/dbraw/zinc/89/40/43/383894043.db2.gz XAYYTKVPJULVFT-UHFFFAOYSA-N 0 0 220.268 1.788 50 0 BDAARN Nc1nonc1Sc1nc2ccccc2[nH]1 ZINC000000191217 383894562 /nfs/dbraw/zinc/89/45/62/383894562.db2.gz 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O=C(C1CC1)N1CCC2(CC1)OCCS2 ZINC000070637181 383947980 /nfs/dbraw/zinc/94/79/80/383947980.db2.gz VSVUJMOJQGMQFA-UHFFFAOYSA-N 0 0 227.329 1.479 50 0 BDAARN O=[N+]([O-])/C=C(/Cc1ccccc1)N1CCOCC1 ZINC000096839130 383949767 /nfs/dbraw/zinc/94/97/67/383949767.db2.gz AWKVGCYQBUNKIM-QBFSEMIESA-N 0 0 248.282 1.679 50 0 BDAARN CCOc1ncccc1-c1cncnc1 ZINC000067851047 383951999 /nfs/dbraw/zinc/95/19/99/383951999.db2.gz WRBZRMWLXHRTRZ-UHFFFAOYSA-N 0 0 201.229 1.937 50 0 BDAARN C[NH2+][C@H](C(=O)[O-])c1ccc(F)cc1F ZINC000037180999 383954736 /nfs/dbraw/zinc/95/47/36/383954736.db2.gz ITTLCXKIZYAWOY-QMMMGPOBSA-N 0 0 201.172 1.310 50 0 biogenic BDAARN Cc1ccn(C[C@@H](O)c2ccccc2)n1 ZINC000070685841 383955143 /nfs/dbraw/zinc/95/51/43/383955143.db2.gz NEIKJBDALYELQD-GFCCVEGCSA-N 0 0 202.257 1.925 50 0 BDAARN COC(=O)c1cc(C=O)n2c1cccc2C=O ZINC000002384222 383960996 /nfs/dbraw/zinc/96/09/96/383960996.db2.gz ROYXGFIJSNOFGY-UHFFFAOYSA-N 0 0 231.207 1.351 50 0 BDAARN CCO[C@@H](C)C(=O)Nc1c(C)noc1CC ZINC000089394238 383963304 /nfs/dbraw/zinc/96/33/04/383963304.db2.gz CWLWNHFBJRJOQP-QMMMGPOBSA-N 0 0 226.276 1.909 50 0 BDAARN O=S(=O)(CCO)c1ccccc1Cl ZINC000002511070 383969125 /nfs/dbraw/zinc/96/91/25/383969125.db2.gz GHCQZKZPJLCBAI-UHFFFAOYSA-N 0 0 220.677 1.106 50 0 BDAARN Cc1cnccc1CN1CCO[C@@H](CF)C1 ZINC000334858454 383970678 /nfs/dbraw/zinc/97/06/78/383970678.db2.gz AHFPMDRDAQTUBH-LBPRGKRZSA-N 0 0 224.279 1.560 50 0 BDAARN CC(C)[C@H](NC(=O)OC(C)(C)C)C(N)=O ZINC000002556568 383974032 /nfs/dbraw/zinc/97/40/32/383974032.db2.gz NZSZYROZOXUFSG-ZETCQYMHSA-N 0 0 216.281 1.021 50 0 BDAARN O=C1Nc2c(cc(F)cc2Br)C1=O ZINC000003223834 384001817 /nfs/dbraw/zinc/00/18/17/384001817.db2.gz FJHYUPXMQAWNNB-UHFFFAOYSA-N 0 0 244.019 1.723 50 0 BDAARN CCCCN(CCC(=O)OCC)C(C)=O ZINC000002558693 383976816 /nfs/dbraw/zinc/97/68/16/383976816.db2.gz VZRKEAFHFMSHCD-UHFFFAOYSA-N 0 0 215.293 1.588 50 0 in-vitro BDAARN Cc1cccc(N2CCS(=O)(=O)[C@H](C)C2)n1 ZINC000158579042 384016765 /nfs/dbraw/zinc/01/67/65/384016765.db2.gz 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O=C1Nc2c(cc(Br)cc2F)C1=O ZINC000022174338 384742431 /nfs/dbraw/zinc/74/24/31/384742431.db2.gz YLDKCLPACIIYJC-UHFFFAOYSA-N 0 0 244.019 1.723 50 0 BDAARN CC(C)CCC(=O)NC[C@@H](O)C(C)C ZINC000084510151 384760929 /nfs/dbraw/zinc/76/09/29/384760929.db2.gz ZHQIXUMAIXBQER-SNVBAGLBSA-N 0 0 201.310 1.556 50 0 BDAARN COC[C@@H](C)Nc1ccc2nnc(C3CC3)n2n1 ZINC000084640444 384762468 /nfs/dbraw/zinc/76/24/68/384762468.db2.gz KEMZIYIFNGFGKO-MRVPVSSYSA-N 0 0 247.302 1.449 50 0 BDAARN COC(=O)C[C@@H](C)C(=O)N[C@H](C)C(C)(C)C ZINC000084636906 384764574 /nfs/dbraw/zinc/76/45/74/384764574.db2.gz GELWZQVKCBYMRP-RKDXNWHRSA-N 0 0 229.320 1.736 50 0 BDAARN CNS(=O)(=O)c1cccc2ccc(C)nc21 ZINC000084936334 384768327 /nfs/dbraw/zinc/76/83/27/384768327.db2.gz IQKPHHMLHPGERS-UHFFFAOYSA-N 0 0 236.296 1.451 50 0 BDAARN Cc1ccc(F)cc1CN1C(=O)CN(C)C1=O ZINC000188138529 384824663 /nfs/dbraw/zinc/82/46/63/384824663.db2.gz AOFGUCQVEXXQTD-UHFFFAOYSA-N 0 0 236.246 1.528 50 0 BDAARN CCn1nc(-c2cncc(N)c2)nc1N(C)C ZINC000426477294 384829718 /nfs/dbraw/zinc/82/97/18/384829718.db2.gz XEJUASFHAAONIH-UHFFFAOYSA-N 0 0 232.291 1.008 50 0 BDAARN O=C([C@@H]1CCC(=O)N1)N(C1CC1)C1CCCC1 ZINC000069918718 384830649 /nfs/dbraw/zinc/83/06/49/384830649.db2.gz JERWKBVTSODDHS-NSHDSACASA-N 0 0 236.315 1.199 50 0 BDAARN COC[C@@H](C)NC(=O)c1cccc(C)n1 ZINC000024754260 384831121 /nfs/dbraw/zinc/83/11/21/384831121.db2.gz MJLXRAQLDYLGTR-SECBINFHSA-N 0 0 208.261 1.155 50 0 BDAARN CC(=O)N1C[C@@H](C)Oc2c(F)cccc21 ZINC000185547546 384786970 /nfs/dbraw/zinc/78/69/70/384786970.db2.gz QFYVKVSXHXQAQZ-SSDOTTSWSA-N 0 0 209.220 1.960 50 0 BDAARN CC(=O)c1ccccc1NC(=O)CN(C)C1CC1 ZINC000023186748 384790948 /nfs/dbraw/zinc/79/09/48/384790948.db2.gz RDLPBHUBTUMXOV-UHFFFAOYSA-N 0 0 246.310 1.922 50 0 BDAARN CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1CO ZINC000071289212 384801542 /nfs/dbraw/zinc/80/15/42/384801542.db2.gz JHCUAQXGKDRBOU-RKDXNWHRSA-N 0 0 215.293 1.672 50 0 BDAARN Cc1nnc(NC(=O)CCc2cccnc2)s1 ZINC000023625671 384805217 /nfs/dbraw/zinc/80/52/17/384805217.db2.gz IKPMCCFQDVASLZ-UHFFFAOYSA-N 0 0 248.311 1.813 50 0 BDAARN COC(=O)/C=C\C(=O)Nc1ccc2c(c1)OCO2 ZINC000033312473 384887165 /nfs/dbraw/zinc/88/71/65/384887165.db2.gz JDCCHOVJIZZTCL-PLNGDYQASA-N 0 0 249.222 1.083 50 0 BDAARN CC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](O)C1 ZINC000084309261 384859532 /nfs/dbraw/zinc/85/95/32/384859532.db2.gz MQOLTEHTFKRZNV-VIFPVBQESA-N 0 0 227.304 1.768 50 0 BDAARN CC(=O)c1c[nH]c(C(=O)NCc2nccs2)c1 ZINC000072271193 384902144 /nfs/dbraw/zinc/90/21/44/384902144.db2.gz HPKBRHZJJIKHDU-UHFFFAOYSA-N 0 0 249.295 1.604 50 0 BDAARN CC(C)c1nc([C@@H]2CN(C(C)C)CCO2)no1 ZINC000095958170 384919687 /nfs/dbraw/zinc/91/96/87/384919687.db2.gz SAERDFWNUZRSGU-JTQLQIEISA-N 0 0 239.319 1.975 50 0 BDAARN CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1CF ZINC000085224577 384926815 /nfs/dbraw/zinc/92/68/15/384926815.db2.gz MZJMMRVKXQOTDV-HTQZYQBOSA-N 0 0 219.256 1.326 50 0 BDAARN Cc1nnc([C@H]2Cc3ccccc3CN2)o1 ZINC000057214413 384932776 /nfs/dbraw/zinc/93/27/76/384932776.db2.gz OEICBVMYDPSCBA-LLVKDONJSA-N 0 0 215.256 1.765 50 0 BDAARN CCC[C@]1(C)C(=O)NCCN1Cc1ccon1 ZINC000187316685 384933947 /nfs/dbraw/zinc/93/39/47/384933947.db2.gz HGMRFBHFADTWQH-GFCCVEGCSA-N 0 0 237.303 1.165 50 0 BDAARN O=C([O-])c1cc2c(s1)C[N@@H+](C1CC1)C2 ZINC000085347654 384937380 /nfs/dbraw/zinc/93/73/80/384937380.db2.gz OGKKTKJMFUTPIA-UHFFFAOYSA-N 0 0 209.270 1.924 50 0 BDAARN CCOCCNC(=O)Nc1ccncc1C ZINC000096489254 384942700 /nfs/dbraw/zinc/94/27/00/384942700.db2.gz GPTFDRFPIPNZFL-UHFFFAOYSA-N 0 0 223.276 1.548 50 0 BDAARN CC(=O)Nc1ncccc1OC(F)F ZINC000057698356 384960386 /nfs/dbraw/zinc/96/03/86/384960386.db2.gz UUZVSJLKKUZIDZ-UHFFFAOYSA-N 0 0 202.160 1.641 50 0 BDAARN O=C([O-])c1ccc([C@H]2CCCC[NH2+]2)nc1 ZINC000086003178 384976006 /nfs/dbraw/zinc/97/60/06/384976006.db2.gz RZJLEDUQUYLGTF-SECBINFHSA-N 0 0 206.245 1.594 50 0 BDAARN Cc1n[nH]cc1CN[C@H]1COc2ccccc21 ZINC000070070128 384977548 /nfs/dbraw/zinc/97/75/48/384977548.db2.gz 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CC(=O)Nc1cncc(Br)c1 ZINC000059682432 385051263 /nfs/dbraw/zinc/05/12/63/385051263.db2.gz GZNHKIAWCLFFHP-UHFFFAOYSA-N 0 0 215.050 1.803 50 0 BDAARN COC(=O)C[C@](C)([NH3+])c1ccc(F)cc1 ZINC000086851177 385051246 /nfs/dbraw/zinc/05/12/46/385051246.db2.gz WHGGJOBSKSUZEE-NSHDSACASA-N 0 0 211.236 1.563 50 0 BDAARN CC(C)[C@@H]([NH3+])C(=O)N[C@H](C)c1ccccc1 ZINC000004795500 385053130 /nfs/dbraw/zinc/05/31/30/385053130.db2.gz IBMJEJFJDQFSCM-ZYHUDNBSSA-N 0 0 220.316 1.847 50 0 BDAARN Cc1nnc2ccc(NCCCOC(C)C)nn12 ZINC000032104034 385132084 /nfs/dbraw/zinc/13/20/84/385132084.db2.gz BXAYJKFPYWCJDC-UHFFFAOYSA-N 0 0 249.318 1.660 50 0 BDAARN COc1cc(-c2nc[nH]n2)cc(OC)c1OC ZINC000062718976 385093759 /nfs/dbraw/zinc/09/37/59/385093759.db2.gz KZLMAGSEYGMEHF-UHFFFAOYSA-N 0 0 235.243 1.498 50 0 BDAARN CO[C@H](CNC(=O)c1ccco1)c1ccco1 ZINC000206856829 385182228 /nfs/dbraw/zinc/18/22/28/385182228.db2.gz XSEHGNMEYZYESC-LLVKDONJSA-N 0 0 235.239 1.990 50 0 BDAARN C[NH2+][C@H](C(=O)[O-])c1cc(F)c(F)c(F)c1 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/nfs/dbraw/zinc/23/32/52/175233252.db2.gz JMIYRSSMCUNVBR-UHFFFAOYSA-N 0 0 218.212 1.449 50 0 BDAARN COc1cccc(-c2cc(=O)n3nc[nH]c3n2)c1 ZINC000018223186 175233810 /nfs/dbraw/zinc/23/38/10/175233810.db2.gz LAGZSKVDRLOVRZ-UHFFFAOYSA-N 0 0 242.238 1.506 50 0 BDAARN COc1cccc(-c2ccnc(N)n2)c1 ZINC000036047766 175235639 /nfs/dbraw/zinc/23/56/39/175235639.db2.gz ZLLWVWJXTPKEQM-UHFFFAOYSA-N 0 0 201.229 1.734 50 0 in-vitro BDAARN COc1cccc(C=CC(=O)Nc2nc[nH]n2)c1 ZINC000103309657 175240389 /nfs/dbraw/zinc/24/03/89/175240389.db2.gz IGGKDRVTMHIHQQ-WAYWQWQTSA-N 0 0 244.254 1.465 50 0 BDAARN COc1cccc(/C=C2\NC(=S)NC2=O)c1 ZINC000003163881 175241035 /nfs/dbraw/zinc/24/10/35/175241035.db2.gz QCYHGNYIQKZWNZ-TWGQIWQCSA-N 0 0 234.280 1.040 50 0 BDAARN COc1cccc(C(=O)Cn2cncn2)c1 ZINC000037340890 175242790 /nfs/dbraw/zinc/24/27/90/175242790.db2.gz DINCHDZKCLOPQM-UHFFFAOYSA-N 0 0 217.228 1.170 50 0 BDAARN COc1cccc(C(=O)N2CC[C@@H](CO)[C@H]2C)c1 ZINC000336049923 175243108 /nfs/dbraw/zinc/24/31/08/175243108.db2.gz CTISSPIIILUGFR-PWSUYJOCSA-N 0 0 249.310 1.538 50 0 BDAARN COc1cccc(C(=O)Nc2cc(C)nn2C)c1 ZINC000013596277 175246223 /nfs/dbraw/zinc/24/62/23/175246223.db2.gz LLXSDKQTNVSEIZ-UHFFFAOYSA-N 0 0 245.282 1.989 50 0 BDAARN COc1cccc(CN(C)c2nccnc2N)c1 ZINC000062639933 175257299 /nfs/dbraw/zinc/25/72/99/175257299.db2.gz AXUXLUXPVWSOLS-UHFFFAOYSA-N 0 0 244.298 1.704 50 0 BDAARN COc1cccc(CSC[C@H]([NH3+])C(=O)[O-])c1 ZINC000001577998 175270423 /nfs/dbraw/zinc/27/04/23/175270423.db2.gz MOVFMNSOABLMQN-JTQLQIEISA-N 0 0 241.312 1.340 50 0 BDAARN COc1cccc(F)c1-c1nnc(N)s1 ZINC000067799113 175274574 /nfs/dbraw/zinc/27/45/74/175274574.db2.gz XMGXZUGGNZYURQ-UHFFFAOYSA-N 0 0 225.248 1.935 50 0 BDAARN COc1cccc(N2C(=O)N[C@H](C)C2=O)c1 ZINC000041047756 175275105 /nfs/dbraw/zinc/27/51/05/175275105.db2.gz HFNYCEMHNBMUGG-SSDOTTSWSA-N 0 0 220.228 1.140 50 0 BDAARN COc1cccc(NC(=O)NC[C@@H](C)O)c1 ZINC000013048822 175276600 /nfs/dbraw/zinc/27/66/00/175276600.db2.gz UQDWCCQWOPARRQ-MRVPVSSYSA-N 0 0 224.260 1.198 50 0 BDAARN COc1cccc(N[C@@H]2C=CS(=O)(=O)C2)c1 ZINC000001236237 175279640 /nfs/dbraw/zinc/27/96/40/175279640.db2.gz SOKNPLXBXVFFEO-SNVBAGLBSA-N 0 0 239.296 1.418 50 0 BDAARN COc1cccc(Nc2nccc(=O)[nH]2)c1 ZINC000000113443 175280582 /nfs/dbraw/zinc/28/05/82/175280582.db2.gz XLEFZUYVIWKGSI-UHFFFAOYSA-N 0 0 217.228 1.522 50 0 BDAARN COc1cccc([C@H](C)[NH2+][C@H](C)C(=O)[O-])c1 ZINC000049353634 175293582 /nfs/dbraw/zinc/29/35/82/175293582.db2.gz LSUOBAXKFNQWLJ-DTWKUNHWSA-N 0 0 223.272 1.819 50 0 BDAARN COc1cccc([C@H]2CCCN2CC(N)=O)c1 ZINC000010225765 175295565 /nfs/dbraw/zinc/29/55/65/175295565.db2.gz QDGJOJKHNUCVMO-GFCCVEGCSA-N 0 0 234.299 1.317 50 0 BDAARN COc1cccc2cc(C(=O)N[C@H](C)CO)oc21 ZINC000097256876 175306748 /nfs/dbraw/zinc/30/67/48/175306748.db2.gz GUCBOTUCDJXMSI-MRVPVSSYSA-N 0 0 249.266 1.552 50 0 BDAARN COc1ccccc1C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000001055811 175319251 /nfs/dbraw/zinc/31/92/51/175319251.db2.gz BKIHSFOWRKABBI-PWSUYJOCSA-N 0 0 249.310 1.993 50 0 BDAARN COc1ccccc1CC(=O)Nc1ncnn1C ZINC000089741194 175321385 /nfs/dbraw/zinc/32/13/85/175321385.db2.gz QIICUMPUPZEOFO-UHFFFAOYSA-N 0 0 246.270 1.005 50 0 BDAARN COc1ccccc1CNC(=O)c1ccn(C)n1 ZINC000028576693 175329311 /nfs/dbraw/zinc/32/93/11/175329311.db2.gz IXQFHPXHMNFNJO-UHFFFAOYSA-N 0 0 245.282 1.359 50 0 BDAARN COc1ccccc1C[C@H](C)[N@H+](C)CC(=O)[O-] ZINC000086725853 175332751 /nfs/dbraw/zinc/33/27/51/175332751.db2.gz MKEPRRYIAXHMPC-JTQLQIEISA-N 0 0 237.299 1.643 50 0 BDAARN COc1ccccc1NC(=S)NC[C@@H](C)O ZINC000003341502 175336518 /nfs/dbraw/zinc/33/65/18/175336518.db2.gz GZAPQEHMHMYAEP-MRVPVSSYSA-N 0 0 240.328 1.362 50 0 BDAARN COc1ccccc1NC(=O)c1c[nH]nc1N ZINC000009238235 175337102 /nfs/dbraw/zinc/33/71/02/175337102.db2.gz MEJXAYWIAFOEOJ-UHFFFAOYSA-N 0 0 232.243 1.253 50 0 BDAARN COc1ccccc1[C@H](O)CNc1ncccn1 ZINC000040520249 175354311 /nfs/dbraw/zinc/35/43/11/175354311.db2.gz ZVARSBPJZFKNII-LLVKDONJSA-N 0 0 245.282 1.631 50 0 BDAARN COc1cccnc1NC(=O)c1cnn(C)c1 ZINC000078720277 175357352 /nfs/dbraw/zinc/35/73/52/175357352.db2.gz ZEVGAVXAALIRDU-UHFFFAOYSA-N 0 0 232.243 1.076 50 0 BDAARN COc1ccnc(N2CC(C)(C)[C@@](C)(O)C2)n1 ZINC000091966640 175361123 /nfs/dbraw/zinc/36/11/23/175361123.db2.gz WBUVFPCKZGYHCY-LBPRGKRZSA-N 0 0 237.303 1.082 50 0 BDAARN COc1nc(C)cc(Oc2ccc(=O)[nH]n2)n1 ZINC000004624971 175390978 /nfs/dbraw/zinc/39/09/78/175390978.db2.gz PIFJVFCAQNKNAS-UHFFFAOYSA-N 0 0 234.215 1.082 50 0 BDAARN COc1nc(N)nc(OC)c1-c1ccccc1 ZINC000000332846 175392673 /nfs/dbraw/zinc/39/26/73/175392673.db2.gz RLUFCOWIGXQOKC-UHFFFAOYSA-N 0 0 231.255 1.743 50 0 BDAARN COc1ncccc1NC(=O)c1ccncc1 ZINC000048324538 175409783 /nfs/dbraw/zinc/40/97/83/175409783.db2.gz IACZVYNOJPTPAM-UHFFFAOYSA-N 0 0 229.239 1.738 50 0 BDAARN CS(=O)(=O)NCCC1=CCCCC1 ZINC000003957535 175428960 /nfs/dbraw/zinc/42/89/60/175428960.db2.gz XYVBRYYVZLGPMT-UHFFFAOYSA-N 0 0 203.307 1.426 50 0 BDAARN CS(=O)(=O)c1ccc2ccn(O)c2c1 ZINC000000086753 175438776 /nfs/dbraw/zinc/43/87/76/175438776.db2.gz DSXUTUMPWBBNSD-UHFFFAOYSA-N 0 0 211.242 1.282 50 0 BDAARN CS[C@@H]1CCN(c2ncc(F)cn2)C1 ZINC000294929371 175551437 /nfs/dbraw/zinc/55/14/37/175551437.db2.gz HFZSEQNMBUMQFF-MRVPVSSYSA-N 0 0 213.281 1.557 50 0 BDAARN CS[C@H](CO)[C@@H](C)NC(=O)C[C@@H]1C=CCC1 ZINC000222120747 175565203 /nfs/dbraw/zinc/56/52/03/175565203.db2.gz LQXWNDPKPZYSKT-GMTAPVOTSA-N 0 0 243.372 1.571 50 0 BDAARN CSc1cccc(NC(=O)NC[C@@H](C)O)c1 ZINC000191776350 175580713 /nfs/dbraw/zinc/58/07/13/175580713.db2.gz ZEKBIEWOBVXHJM-MRVPVSSYSA-N 0 0 240.328 1.911 50 0 BDAARN CSc1nc2nccc(-c3cccnc3)n2n1 ZINC000057530958 175590328 /nfs/dbraw/zinc/59/03/28/175590328.db2.gz MIJKQQRQRJWIEU-UHFFFAOYSA-N 0 0 243.295 1.908 50 0 BDAARN C[C@@H](CCNS(C)(=O)=O)c1ccccc1 ZINC000041341804 175675205 /nfs/dbraw/zinc/67/52/05/175675205.db2.gz GRVIAQOMBKEDTA-JTQLQIEISA-N 0 0 227.329 1.729 50 0 BDAARN C[C@@H](Cn1cccn1)NC(=O)c1ccco1 ZINC000031391328 175779783 /nfs/dbraw/zinc/77/97/83/175779783.db2.gz PTJKQWVTRJEBLR-VIFPVBQESA-N 0 0 219.244 1.295 50 0 BDAARN C[C@@H]([NH2+]CCC(=O)[O-])[C@H](O)c1ccccc1 ZINC000002124317 175871383 /nfs/dbraw/zinc/87/13/83/175871383.db2.gz DDGBWYKIAUAJAT-SKDRFNHKSA-N 0 0 223.272 1.173 50 0 biogenic BDAARN C[C@@H](NCc1noc(C2CC2)n1)[C@H]1CCOC1 ZINC000097096457 175908704 /nfs/dbraw/zinc/90/87/04/175908704.db2.gz UZLLZSAGLDWAPH-SCZZXKLOSA-N 0 0 237.303 1.462 50 0 BDAARN C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C1CC1 ZINC000007702943 175909787 /nfs/dbraw/zinc/90/97/87/175909787.db2.gz FIMXIBZIQAXRNS-MRVPVSSYSA-N 0 0 243.303 1.903 50 0 BDAARN C[C@@H](NS(C)(=O)=O)c1cccc(Cl)c1 ZINC000048903111 175910432 /nfs/dbraw/zinc/91/04/32/175910432.db2.gz BHCBVLXMNDLWJT-SSDOTTSWSA-N 0 0 233.720 1.950 50 0 BDAARN C[C@@H](O)CN(C)C(=O)CC1CCSCC1 ZINC000121925823 175962471 /nfs/dbraw/zinc/96/24/71/175962471.db2.gz NGEIVZAWNNMXIC-SECBINFHSA-N 0 0 231.361 1.359 50 0 BDAARN C[C@@H](Oc1ccccc1)C(=O)N1CCC1 ZINC000012978774 176005578 /nfs/dbraw/zinc/00/55/78/176005578.db2.gz SXRKMOLTJLJFMZ-SNVBAGLBSA-N 0 0 205.257 1.686 50 0 BDAARN C[C@@H](SCCOc1ccccc1)C(N)=O ZINC000072527496 176007830 /nfs/dbraw/zinc/00/78/30/176007830.db2.gz NPNSGVHUNGNPLA-SECBINFHSA-N 0 0 225.313 1.672 50 0 BDAARN C[C@@H]1C(=O)O[C@]2(C)CC(C)(C)NC(=S)N12 ZINC000000053169 176047687 /nfs/dbraw/zinc/04/76/87/176047687.db2.gz VKMXVOKRYFRRQV-LHLIQPBNSA-N 0 0 228.317 1.007 50 0 BDAARN C[C@H]1C[C@]2(CC(C)(C)C1)NC(=S)N(C)N2 ZINC000000088553 176052620 /nfs/dbraw/zinc/05/26/20/176052620.db2.gz RXZWKHJERYXKOD-KCJUWKMLSA-N 0 0 227.377 1.853 50 0 BDAARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)NC2=O ZINC000003886059 176052789 /nfs/dbraw/zinc/05/27/89/176052789.db2.gz WEMSWZNPULDTJM-HQJQHLMTSA-N 0 0 210.277 1.411 50 0 BDAARN C[C@@H]1CCCCN1C(=O)COc1ncccn1 ZINC000072437454 176067114 /nfs/dbraw/zinc/06/71/14/176067114.db2.gz HKGSPIDETHSAKN-SNVBAGLBSA-N 0 0 235.287 1.256 50 0 BDAARN C[C@@H]1CCCN(C(=O)N2CCOCC2)C1 ZINC000004130044 176093141 /nfs/dbraw/zinc/09/31/41/176093141.db2.gz VYDTVSFJMAGVDO-SNVBAGLBSA-N 0 0 212.293 1.171 50 0 BDAARN C[C@@H]1CCC[C@H](N2CNC(=S)NC2)[C@@H]1C ZINC000019858568 176141693 /nfs/dbraw/zinc/14/16/93/176141693.db2.gz MTYRAVRZCHGACG-BBBLOLIVSA-N 0 0 227.377 1.506 50 0 BDAARN C[C@@H]1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1C ZINC000027939904 176144684 /nfs/dbraw/zinc/14/46/84/176144684.db2.gz WCGMGKPNAPUWDX-BBBLOLIVSA-N 0 0 234.365 1.207 50 0 BDAARN C[C@@H]1CC[C@H](C(=O)N2C[C@H]3CCC[C@@H]3C2)O1 ZINC000248229709 176220623 /nfs/dbraw/zinc/22/06/23/176220623.db2.gz QTJYPFUQILWWSA-DDHJBXDOSA-N 0 0 223.316 1.812 50 0 BDAARN C[C@@H]1CCc2c(sc3nnn(C)c(=O)c23)C1 ZINC000000958776 176239506 /nfs/dbraw/zinc/23/95/06/176239506.db2.gz HTHRYDKBZNLWSS-ZCFIWIBFSA-N 0 0 235.312 1.515 50 0 BDAARN C[C@@H]1CN(C(=O)NC2CCCC2)C[C@@H](C)O1 ZINC000013328212 176250740 /nfs/dbraw/zinc/25/07/40/176250740.db2.gz LEBOJWYBUNPZAI-NXEZZACHSA-N 0 0 226.320 1.748 50 0 BDAARN C[C@@H]1CN(C(=O)Nc2ccncc2)CCC1=O ZINC000170613424 176252732 /nfs/dbraw/zinc/25/27/32/176252732.db2.gz JDIYBLZMLDXBHT-SECBINFHSA-N 0 0 233.271 1.524 50 0 BDAARN C[C@@H]1CN(C(=O)[C@H]2CC=CCC2)C[C@@H](C)O1 ZINC000032843936 176257373 /nfs/dbraw/zinc/25/73/73/176257373.db2.gz CNZISIKTLHAHBJ-UTUOFQBUSA-N 0 0 223.316 1.979 50 0 BDAARN C[C@@H]1CN(C(=O)c2ccccc2)[C@H](C)C[C@H]1O ZINC000004714326 176261688 /nfs/dbraw/zinc/26/16/88/176261688.db2.gz GXJNSARMQFFFQL-NQBHXWOUSA-N 0 0 233.311 1.918 50 0 BDAARN C[C@@H]1CN(C(N)=S)N(c2ccccc2)C1 ZINC000000321130 176265830 /nfs/dbraw/zinc/26/58/30/176265830.db2.gz KPNKSXFAKMSOKV-VIFPVBQESA-N 0 0 221.329 1.603 50 0 BDAARN C[C@@H]1CN(S(=O)(=O)c2ccccc2)CCO1 ZINC000025768797 176314460 /nfs/dbraw/zinc/31/44/60/176314460.db2.gz NTZHULXCPQDGSW-SNVBAGLBSA-N 0 0 241.312 1.096 50 0 BDAARN C[C@@H]1COCCN1C(=O)c1ccccc1F ZINC000037500428 176334803 /nfs/dbraw/zinc/33/48/03/176334803.db2.gz LJDHZDFTULMVEQ-SECBINFHSA-N 0 0 223.247 1.687 50 0 BDAARN C[C@@H]1COCCN1Cc1cn2ccccc2n1 ZINC000069464315 176337945 /nfs/dbraw/zinc/33/79/45/176337945.db2.gz RDNAOZUGAAFNAV-LLVKDONJSA-N 0 0 231.299 1.555 50 0 BDAARN 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/nfs/dbraw/zinc/01/85/79/539018579.db2.gz PCXSRMWGFHZKKF-GFCCVEGCSA-N 0 0 249.245 1.181 50 0 BDAARN O=C1C[C@@H](CO)CN1Cc1ccc(F)cc1 ZINC000011893252 342844371 /nfs/dbraw/zinc/84/43/71/342844371.db2.gz JBXKWPWEZMUSBG-SNVBAGLBSA-N 0 0 223.247 1.167 50 0 BDAARN CN1c2ccccc2C(=O)N2CCC[C@@H]2C1=O ZINC000012296518 342848716 /nfs/dbraw/zinc/84/87/16/342848716.db2.gz OWLRIHUHKJIHNS-LLVKDONJSA-N 0 0 230.267 1.268 50 0 biogenic BDAARN O=C1NC(=O)C(=Cc2cccc(O)c2)S1 ZINC000012341776 342849204 /nfs/dbraw/zinc/84/92/04/342849204.db2.gz IKLKVFXCODJJRX-YVMONPNESA-N 0 0 221.237 1.716 50 0 BDAARN Cc1c(Cn2cc(Cl)c(N)n2)cnn1C ZINC000012357527 342849891 /nfs/dbraw/zinc/84/98/91/342849891.db2.gz VSUQQSJMBFWALA-UHFFFAOYSA-N 0 0 225.683 1.209 50 0 BDAARN COC(=O)CNC(=O)/C=C/c1cccs1 ZINC000012655846 342855876 /nfs/dbraw/zinc/85/58/76/342855876.db2.gz STFQBXAFKCLQQN-SNAWJCMRSA-N 0 0 225.269 1.051 50 0 BDAARN COC(=O)c1cnn(CC(F)(F)F)c1 ZINC000012394997 342851086 /nfs/dbraw/zinc/85/10/86/342851086.db2.gz JGWGYGWGEQEBRV-UHFFFAOYSA-N 0 0 208.139 1.232 50 0 BDAARN Cn1cc(COc2ccc(F)cc2N)cn1 ZINC000012395389 342851091 /nfs/dbraw/zinc/85/10/91/342851091.db2.gz YTEQQVOOIYMVNZ-UHFFFAOYSA-N 0 0 221.235 1.720 50 0 BDAARN CC(C)CNC(=O)c1ccccc1-n1cnnn1 ZINC000012409335 342851722 /nfs/dbraw/zinc/85/17/22/342851722.db2.gz LJLRHVAOBZHDGF-UHFFFAOYSA-N 0 0 245.286 1.048 50 0 BDAARN CC(=O)NCCOc1cccc2c1N[C@H](C)CC2 ZINC000012417860 342851808 /nfs/dbraw/zinc/85/18/08/342851808.db2.gz YAPLYUNTJZCMIS-SNVBAGLBSA-N 0 0 248.326 1.948 50 0 BDAARN Cn1c2ccc3nsnc3c2[nH]c1=S ZINC000012428072 342852001 /nfs/dbraw/zinc/85/20/01/342852001.db2.gz RODNQQLIFPRLRO-UHFFFAOYSA-N 0 0 222.298 1.867 50 0 BDAARN Clc1cccc(-n2cnnn2)c1N1CCCC1 ZINC000012428407 342852048 /nfs/dbraw/zinc/85/20/48/342852048.db2.gz OGIPGNSOYIFFIU-UHFFFAOYSA-N 0 0 249.705 1.916 50 0 BDAARN O=C([O-])[C@H]1CCCN1CC(=O)Nc1ccccc1 ZINC000032579445 342853187 /nfs/dbraw/zinc/85/31/87/342853187.db2.gz UAGGXIWZVQOGNW-LLVKDONJSA-N 0 0 248.282 1.174 50 0 BDAARN Cc1cc(C(=O)N2CCCC[C@H]2C)nn1C ZINC000032611002 342855469 /nfs/dbraw/zinc/85/54/69/342855469.db2.gz UCXIXKCQOGTIMP-SECBINFHSA-N 0 0 221.304 1.743 50 0 BDAARN O=C(c1ccc[nH]c1=O)N1CCCCCCC1 ZINC000013003507 342862864 /nfs/dbraw/zinc/86/28/64/342862864.db2.gz AHMLZTMKMAAEMW-UHFFFAOYSA-N 0 0 234.299 1.781 50 0 BDAARN Fc1ccc2[nH]c(Cn3cncn3)nc2c1 ZINC000013143668 342864073 /nfs/dbraw/zinc/86/40/73/342864073.db2.gz PZFMICVTXGSQCF-UHFFFAOYSA-N 0 0 217.207 1.342 50 0 BDAARN Cc1ccc(NC(=O)N[C@@H](C)CO)cc1 ZINC000032779569 342875135 /nfs/dbraw/zinc/87/51/35/342875135.db2.gz JMQWLILFVOHPND-VIFPVBQESA-N 0 0 208.261 1.497 50 0 BDAARN Cc1ccc(OCCN2CCOCC2)c(N)c1 ZINC000013992575 342875377 /nfs/dbraw/zinc/87/53/77/342875377.db2.gz UNJIPABETCGQTH-UHFFFAOYSA-N 0 0 236.315 1.288 50 0 BDAARN CC(C)(C)C(=O)NCC(=O)Nc1nccs1 ZINC000014184806 342877760 /nfs/dbraw/zinc/87/77/60/342877760.db2.gz VDCNUGFWAJYQFQ-UHFFFAOYSA-N 0 0 241.316 1.244 50 0 BDAARN CON(C)C(=O)c1cc2c(C)nn(C)c2nc1C ZINC000032809285 342878263 /nfs/dbraw/zinc/87/82/63/342878263.db2.gz SKODBJCGJFZMMK-UHFFFAOYSA-N 0 0 248.286 1.219 50 0 BDAARN CC(C)n1nccc1NC(=O)c1cnn(C)c1N ZINC000095455145 398316511 /nfs/dbraw/zinc/31/65/11/398316511.db2.gz DEEOBSLMXQQKDK-UHFFFAOYSA-N 0 0 248.290 1.032 50 0 BDAARN CC(=O)NCC(=O)Nc1ccc(F)c(F)c1 ZINC000015388290 342895526 /nfs/dbraw/zinc/89/55/26/342895526.db2.gz GEZMYFXRXOIYMK-UHFFFAOYSA-N 0 0 228.198 1.039 50 0 BDAARN CO[C@H](C)c1nc(Cc2noc(C)n2)no1 ZINC000096405239 398317474 /nfs/dbraw/zinc/31/74/74/398317474.db2.gz OOXZWDNCSZZMSY-RXMQYKEDSA-N 0 0 224.220 1.059 50 0 BDAARN COc1cc(C)c(S(=O)(=O)N(C)C)cc1C ZINC000015525016 342897543 /nfs/dbraw/zinc/89/75/43/342897543.db2.gz IPEJCAMHYLHJFC-UHFFFAOYSA-N 0 0 243.328 1.562 50 0 BDAARN CC(C)CC(=O)Nn1cnc2ccccc2c1=O ZINC000015539414 342897706 /nfs/dbraw/zinc/89/77/06/342897706.db2.gz ZLWSBRRKXACBGC-UHFFFAOYSA-N 0 0 245.282 1.513 50 0 BDAARN c1cnc(N2C[C@@H]3CC=CC[C@@H]3C2)cn1 ZINC000096429671 398318271 /nfs/dbraw/zinc/31/82/71/398318271.db2.gz MXBSQAQTRPUOLS-PHIMTYICSA-N 0 0 201.273 1.879 50 0 BDAARN C[C@H](O)CNC(=O)CCC1CCCCC1 ZINC000035107724 342882213 /nfs/dbraw/zinc/88/22/13/342882213.db2.gz IHIWOODSNIUAHL-JTQLQIEISA-N 0 0 213.321 1.844 50 0 BDAARN Cc1ccc2cc(C(=O)N[C@@H](C)CO)[nH]c2c1 ZINC000097202285 398319570 /nfs/dbraw/zinc/31/95/70/398319570.db2.gz QSUTURCROQWGJP-VIFPVBQESA-N 0 0 232.283 1.587 50 0 BDAARN CC(C)(C)C(=O)Nc1nnc2n1CCCC2 ZINC000096003303 398312383 /nfs/dbraw/zinc/31/23/83/398312383.db2.gz OHFANLZEZDDDLB-UHFFFAOYSA-N 0 0 222.292 1.599 50 0 BDAARN CCc1cc(CNC(=O)c2cc(C)no2)[nH]n1 ZINC000078669388 398313211 /nfs/dbraw/zinc/31/32/11/398313211.db2.gz UDWQPXGHRBIQMA-UHFFFAOYSA-N 0 0 234.259 1.199 50 0 BDAARN CCC[C@H](C)C(=O)N[C@@H]1CCC(=O)N(C)C1 ZINC000078841881 398313598 /nfs/dbraw/zinc/31/35/98/398313598.db2.gz LGMASMLNYGFDQD-VHSXEESVSA-N 0 0 226.320 1.160 50 0 BDAARN NN=c1[nH]ncc2c3c(sc21)CCCC3 ZINC000014988147 342890400 /nfs/dbraw/zinc/89/04/00/342890400.db2.gz GUWLFRUMYFAUMG-UHFFFAOYSA-N 0 0 220.301 1.856 50 0 BDAARN O=C1C[C@H](c2cccs2)c2c[nH]nc2N1 ZINC000015081885 342891607 /nfs/dbraw/zinc/89/16/07/342891607.db2.gz WHIFYLJBLUMCKY-LURJTMIESA-N 0 0 219.269 1.945 50 0 BDAARN Cc1ccc(OCCN(C)[C@@H](C)C(N)=O)cc1 ZINC000016421893 342910321 /nfs/dbraw/zinc/91/03/21/342910321.db2.gz LHVMDJZHTBIDLP-NSHDSACASA-N 0 0 236.315 1.179 50 0 BDAARN CCc1cc[n+](-c2[n-]c(=O)sc2C=O)cc1 ZINC000015974491 342904128 /nfs/dbraw/zinc/90/41/28/342904128.db2.gz RKZHGRODZLGXJQ-UHFFFAOYSA-O 0 0 235.288 1.088 50 0 BDAARN O=c1cc(Cl)[nH]c(=O)n1Cc1ccccc1 ZINC000017196006 342922061 /nfs/dbraw/zinc/92/20/61/342922061.db2.gz HVFWAEIVJCCLQR-UHFFFAOYSA-N 0 0 236.658 1.651 50 0 BDAARN CC(C)(C)NC(=O)[C@@H]1CC(=O)OC12CCCC2 ZINC000016844399 342916345 /nfs/dbraw/zinc/91/63/45/342916345.db2.gz BUEQXYJOCGDHGA-VIFPVBQESA-N 0 0 239.315 1.777 50 0 BDAARN O=c1[nH]c(-c2ccccc2)nc2c1CCC2 ZINC000016855223 342916405 /nfs/dbraw/zinc/91/64/05/342916405.db2.gz AGQQOLIHSSZYLE-UHFFFAOYSA-N 0 0 212.252 1.926 50 0 BDAARN Cc1nnc2ccc(NCc3cccnc3)nn12 ZINC000031819203 398327603 /nfs/dbraw/zinc/32/76/03/398327603.db2.gz VQGGTHKUNLROIN-UHFFFAOYSA-N 0 0 240.270 1.440 50 0 BDAARN Cn1c(CSc2nc[nH]n2)nc2ccccc21 ZINC000018115329 342931822 /nfs/dbraw/zinc/93/18/22/342931822.db2.gz OJJUIPQWEHDHEI-UHFFFAOYSA-N 0 0 245.311 1.984 50 0 BDAARN Cc1cc(=O)n2nc(-c3ccccc3)cc2[nH]1 ZINC000018136531 342932361 /nfs/dbraw/zinc/93/23/61/342932361.db2.gz KHETXCDANRAZGQ-UHFFFAOYSA-N 0 0 225.251 1.998 50 0 BDAARN COc1ccc(C[C@H]2SC(N)=NC2=O)cc1 ZINC000018209174 342934791 /nfs/dbraw/zinc/93/47/91/342934791.db2.gz DYULVWDIPYTGTJ-SECBINFHSA-N 0 0 236.296 1.194 50 0 BDAARN CC(=O)CC1=CC(=O)Nc2ccccc2N1 ZINC000018266589 342936156 /nfs/dbraw/zinc/93/61/56/342936156.db2.gz ZKCQJTYYWOPEAD-UHFFFAOYSA-N 0 0 216.240 1.914 50 0 BDAARN O=C(c1cncc(Cl)n1)N1CCCC1 ZINC000019092924 342941603 /nfs/dbraw/zinc/94/16/03/342941603.db2.gz PTLWXHNMPCCMKS-UHFFFAOYSA-N 0 0 211.652 1.366 50 0 BDAARN O=C(c1cn[nH]c1)N1CCC[C@@H](C(F)(F)F)C1 ZINC000019112516 342942285 /nfs/dbraw/zinc/94/22/85/342942285.db2.gz JCFCZFOAGNHDSA-MRVPVSSYSA-N 0 0 247.220 1.824 50 0 BDAARN C[C@@H](Cc1ccc(F)cc1)NN1CCOCC1 ZINC000019166925 342942905 /nfs/dbraw/zinc/94/29/05/342942905.db2.gz GEDSDBPCQKIMLD-NSHDSACASA-N 0 0 238.306 1.594 50 0 BDAARN C[C@H](Cc1ccc(F)cc1)NN1CCOCC1 ZINC000019169819 342942927 /nfs/dbraw/zinc/94/29/27/342942927.db2.gz GEDSDBPCQKIMLD-LLVKDONJSA-N 0 0 238.306 1.594 50 0 BDAARN Nc1cccnc1OC[C@H]1CCCCO1 ZINC000019390347 342947349 /nfs/dbraw/zinc/94/73/49/342947349.db2.gz JTCZJMYRARHOGU-SECBINFHSA-N 0 0 208.261 1.612 50 0 BDAARN CS(=O)(=O)N1CCC[C@H]2CCC[C@H]21 ZINC000228073221 398340772 /nfs/dbraw/zinc/34/07/72/398340772.db2.gz YSOAEADEZKHZQP-RKDXNWHRSA-N 0 0 203.307 1.211 50 0 BDAARN Cc1ccc(NC(=O)CN2CCOCC2)cc1C ZINC000019214061 342943898 /nfs/dbraw/zinc/94/38/98/342943898.db2.gz IOFZANGNYWGGJN-UHFFFAOYSA-N 0 0 248.326 1.574 50 0 BDAARN Cc1nc(N(C)C)nc(-c2cc[nH]n2)c1C ZINC000019227065 342944309 /nfs/dbraw/zinc/94/43/09/342944309.db2.gz KQUFINYXPPAKRQ-UHFFFAOYSA-N 0 0 217.276 1.550 50 0 BDAARN COc1cc(NN)ccc1Br ZINC000141261497 398343597 /nfs/dbraw/zinc/34/35/97/398343597.db2.gz UUNGMMOKFCBYHJ-UHFFFAOYSA-N 0 0 217.066 1.743 50 0 BDAARN O=C1CCC(=O)N1CN1CCc2ccccc2C1 ZINC000019375388 342947153 /nfs/dbraw/zinc/94/71/53/342947153.db2.gz FTMAYTLLZJHDEK-UHFFFAOYSA-N 0 0 244.294 1.151 50 0 BDAARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1C ZINC000012407085 346898715 /nfs/dbraw/zinc/89/87/15/346898715.db2.gz PPHSZPFRTTXAHG-WEVVVXLNSA-N 0 0 236.296 1.966 50 0 BDAARN C[C@@]([NH3+])(C(=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000019487958 342950112 /nfs/dbraw/zinc/95/01/12/342950112.db2.gz DSZGUYPSMQUWDG-VIFPVBQESA-N 0 0 233.189 1.964 50 0 biogenic BDAARN [NH3+][C@@H](C(=O)[O-])c1ccccc1OC(F)(F)F ZINC000019511038 342950621 /nfs/dbraw/zinc/95/06/21/342950621.db2.gz OCEJACWMGCIPJQ-SSDOTTSWSA-N 0 0 235.161 1.670 50 0 biogenic BDAARN O=C(c1ccccc1F)N1CCC(O)CC1 ZINC000019780638 342956967 /nfs/dbraw/zinc/95/69/67/342956967.db2.gz NWXSCKZCQOUNED-UHFFFAOYSA-N 0 0 223.247 1.423 50 0 BDAARN COC(=O)[C@H](N)Cc1ccc(Cl)cc1 ZINC000019798338 342958360 /nfs/dbraw/zinc/95/83/60/342958360.db2.gz FBHPVOLRIXZZMD-SECBINFHSA-N 0 0 213.664 1.383 50 0 BDAARN CCN1CCN(C(=O)c2cccc(C)c2O)CC1 ZINC000019840390 342959617 /nfs/dbraw/zinc/95/96/17/342959617.db2.gz YMFMXEGEGMHGKU-UHFFFAOYSA-N 0 0 248.326 1.478 50 0 BDAARN C[C@@H](CN1CCOCC1)OC(=O)c1ccccc1 ZINC000020103104 342969456 /nfs/dbraw/zinc/96/94/56/342969456.db2.gz GDXXTFIKRQSFJW-LBPRGKRZSA-N 0 0 249.310 1.564 50 0 BDAARN COc1ccc(N)cc1C(=O)NC1CC1 ZINC000020156049 342973001 /nfs/dbraw/zinc/97/30/01/342973001.db2.gz IGQRHLQLXVUFRZ-UHFFFAOYSA-N 0 0 206.245 1.170 50 0 BDAARN CC(=O)N1CCCN(C)c2ccccc21 ZINC000078150807 259336231 /nfs/dbraw/zinc/33/62/31/259336231.db2.gz ZBPUCPPRTZMFLB-UHFFFAOYSA-N 0 0 204.273 1.879 50 0 BDAARN CSc1nccc(Sc2cn[nH]n2)n1 ZINC000020031512 342966775 /nfs/dbraw/zinc/96/67/75/342966775.db2.gz GFTUIJFTYHHQHL-UHFFFAOYSA-N 0 0 225.302 1.468 50 0 BDAARN Clc1ncc(CN2CCOCC2)s1 ZINC000020246936 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384231228 /nfs/dbraw/zinc/23/12/28/384231228.db2.gz NNTZWTMTINXKOU-SECBINFHSA-N 0 0 225.267 1.601 50 0 BDAARN CC(C)(C)OC(=O)NC1(C(N)=S)CC1 ZINC000118793015 384215015 /nfs/dbraw/zinc/21/50/15/384215015.db2.gz GXULZLWFLXCUBB-UHFFFAOYSA-N 0 0 216.306 1.330 50 0 BDAARN CCc1cc(N[C@H](C)CO)n2nc(C)c(C)c2n1 ZINC000072457860 384223757 /nfs/dbraw/zinc/22/37/57/384223757.db2.gz JRHOPUBGYGBOEQ-MRVPVSSYSA-N 0 0 248.330 1.701 50 0 BDAARN CC(C)(CO)Nc1cncc(Cl)n1 ZINC000042783973 384243935 /nfs/dbraw/zinc/24/39/35/384243935.db2.gz PSRYNULFXOLKLB-UHFFFAOYSA-N 0 0 201.657 1.313 50 0 BDAARN O=C1CCc2c1cccc2OC[C@@H]1COCCO1 ZINC000408519594 384277179 /nfs/dbraw/zinc/27/71/79/384277179.db2.gz APLOQSJWYGQQMY-JTQLQIEISA-N 0 0 248.278 1.610 50 0 BDAARN CC(=O)c1cn(Cc2ccccc2)nn1 ZINC000009460667 384253546 /nfs/dbraw/zinc/25/35/46/384253546.db2.gz XDYCFDHINZDZPZ-UHFFFAOYSA-N 0 0 201.229 1.529 50 0 BDAARN Cc1nnc(N2CCC[C@H]2CF)s1 ZINC000292672703 384257499 /nfs/dbraw/zinc/25/74/99/384257499.db2.gz 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C[C@H]1[C@H](O)CCCN1C(=O)CC(C)(F)F ZINC000335472540 384290346 /nfs/dbraw/zinc/29/03/46/384290346.db2.gz HXGVXBQUGWSFAC-JGVFFNPUSA-N 0 0 221.247 1.404 50 0 BDAARN Cc1cc(Cn2nc(C(F)(F)F)nc2C)no1 ZINC000408525254 384291219 /nfs/dbraw/zinc/29/12/19/384291219.db2.gz RVEXLBBWDGOZHO-UHFFFAOYSA-N 0 0 246.192 1.950 50 0 BDAARN Nc1nnc(COc2ccccc2F)o1 ZINC000043830229 384302669 /nfs/dbraw/zinc/30/26/69/384302669.db2.gz CMEYZSPUASCQEZ-UHFFFAOYSA-N 0 0 209.180 1.370 50 0 BDAARN COC(=O)c1ccc(Br)[nH]1 ZINC000013379818 384355710 /nfs/dbraw/zinc/35/57/10/384355710.db2.gz ZYBOXSDTMZRWBC-UHFFFAOYSA-N 0 0 204.023 1.564 50 0 BDAARN O=C(Nc1nnc(-c2ccncc2)s1)C1CC1 ZINC000013331174 384356896 /nfs/dbraw/zinc/35/68/96/384356896.db2.gz SJUJTFFKGBLZFM-UHFFFAOYSA-N 0 0 246.295 1.949 50 0 BDAARN C[C@@H]1C[C@@H]2c3ccccc3N[C@H]2C(=O)N1 ZINC000013427273 384360103 /nfs/dbraw/zinc/36/01/03/384360103.db2.gz LMYZJBVDFKQCJV-BCMRRPTOSA-N 0 0 202.257 1.473 50 0 BDAARN CCC[C@](C)(CO)NC(=O)c1ncccc1O ZINC000097102522 384360144 /nfs/dbraw/zinc/36/01/44/384360144.db2.gz YUVATGHVHOUOSU-GFCCVEGCSA-N 0 0 238.287 1.068 50 0 BDAARN COC(=O)c1ccc(C[NH3+])nc1C1CC1 ZINC000095347688 384368886 /nfs/dbraw/zinc/36/88/86/384368886.db2.gz MRPCEGKCMQJPJU-UHFFFAOYSA-N 0 0 206.245 1.204 50 0 BDAARN COC(=O)c1ccc(F)c(Cn2cncn2)c1 ZINC000097080277 384323760 /nfs/dbraw/zinc/32/37/60/384323760.db2.gz PVYOFURXKONRCN-UHFFFAOYSA-N 0 0 235.218 1.252 50 0 BDAARN CC[C@H](CO)NC(=O)Nc1ccccc1C ZINC000000406288 384325430 /nfs/dbraw/zinc/32/54/30/384325430.db2.gz DQWJUZSLTYBMGX-SNVBAGLBSA-N 0 0 222.288 1.887 50 0 BDAARN C[C@H](NCc1noc(C2CC2)n1)[C@@H]1CCOC1 ZINC000097096452 384333834 /nfs/dbraw/zinc/33/38/34/384333834.db2.gz UZLLZSAGLDWAPH-WCBMZHEXSA-N 0 0 237.303 1.462 50 0 BDAARN CCCC(=O)C[C@@H]1OC[C@H](OC(C)=O)S1 ZINC000077028239 384391994 /nfs/dbraw/zinc/39/19/94/384391994.db2.gz NVOKHIMPUKEFNE-NXEZZACHSA-N 0 0 232.301 1.724 50 0 BDAARN CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H]2CO)C1 ZINC000095742957 384392124 /nfs/dbraw/zinc/39/21/24/384392124.db2.gz 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C[C@@H](C(=O)Nc1cnccn1)C1CCOCC1 ZINC000097146391 384381809 /nfs/dbraw/zinc/38/18/09/384381809.db2.gz GTJWRRCRMXRIRS-SECBINFHSA-N 0 0 235.287 1.478 50 0 BDAARN CC(C)(C)OC(=O)N1CC2(CC[C@@H]2O)C1 ZINC000095617047 384382309 /nfs/dbraw/zinc/38/23/09/384382309.db2.gz FSGQXNPPVVOQHQ-QMMMGPOBSA-N 0 0 213.277 1.378 50 0 BDAARN COC(=O)c1cc(F)c(Br)cc1N ZINC000095628807 384384975 /nfs/dbraw/zinc/38/49/75/384384975.db2.gz OVHIPEYONTVANB-UHFFFAOYSA-N 0 0 248.051 1.957 50 0 BDAARN CCCCNC(=O)C[N@H+](C(C)C)C1CC1 ZINC000032804043 384385403 /nfs/dbraw/zinc/38/54/03/384385403.db2.gz WWAMZDYCFOFYGH-UHFFFAOYSA-N 0 0 212.337 1.776 50 0 BDAARN CC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)[C@@H]1C2 ZINC000095699025 384387621 /nfs/dbraw/zinc/38/76/21/384387621.db2.gz PABFVGKPNHVSCG-VGMNWLOBSA-N 0 0 213.277 1.377 50 0 BDAARN COCc1cc(=O)n2nc(-c3ccco3)cc2[nH]1 ZINC000015919746 384445513 /nfs/dbraw/zinc/44/55/13/384445513.db2.gz JMQXETIBBNPDPI-UHFFFAOYSA-N 0 0 245.238 1.429 50 0 BDAARN C[C@H]1OCCN(C(=O)C2=CCCC2)[C@H]1C ZINC000097228450 384452400 /nfs/dbraw/zinc/45/24/00/384452400.db2.gz IUKBZDUUVIHMRC-VHSXEESVSA-N 0 0 209.289 1.733 50 0 BDAARN O=C([O-])C[N@H+]1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000237990292 384452530 /nfs/dbraw/zinc/45/25/30/384452530.db2.gz BAXZYWRULCPINE-CHWSQXEVSA-N 0 0 249.310 1.659 50 0 BDAARN O=C([O-])C1CC[NH+](Cc2ccco2)CC1 ZINC000016124613 384454277 /nfs/dbraw/zinc/45/42/77/384454277.db2.gz IODLAFGCWHHWTO-UHFFFAOYSA-N 0 0 209.245 1.576 50 0 BDAARN CCCCNC(=O)c1cnc2c(c1)c(C)nn2C ZINC000032899682 384432161 /nfs/dbraw/zinc/43/21/61/384432161.db2.gz TXUVPKJVEYAMOC-UHFFFAOYSA-N 0 0 246.314 1.807 50 0 BDAARN CCCc1nnc(NCc2c(C)nn(C)c2C)o1 ZINC000097231708 384459885 /nfs/dbraw/zinc/45/98/85/384459885.db2.gz MOPMDAFNKWETHI-UHFFFAOYSA-N 0 0 249.318 1.985 50 0 BDAARN CC(C)CCSc1nc2n[nH]cc2c(=O)[nH]1 ZINC000013543787 384463710 /nfs/dbraw/zinc/46/37/10/384463710.db2.gz ZLHYXXYZBDEFOO-UHFFFAOYSA-N 0 0 238.316 1.784 50 0 BDAARN O=Cc1c(-c2ccccc2)nn2cc[nH]c(=O)c12 ZINC000096530849 384464752 /nfs/dbraw/zinc/46/47/52/384464752.db2.gz GTIOQFIDPGGZFO-UHFFFAOYSA-N 0 0 239.234 1.502 50 0 BDAARN CC[C@@H](C)Sc1nnnn1C1CCOCC1 ZINC000078838894 384468606 /nfs/dbraw/zinc/46/86/06/384468606.db2.gz PBUQCBACQDWWNW-MRVPVSSYSA-N 0 0 242.348 1.915 50 0 BDAARN Cc1cncc(N2CCC[C@@H]2C(=O)NC2CC2)n1 ZINC000134896077 384479013 /nfs/dbraw/zinc/47/90/13/384479013.db2.gz DXJWQAYQQCDHFY-LLVKDONJSA-N 0 0 246.314 1.032 50 0 BDAARN COC(=O)c1ccc(N)c(Br)n1 ZINC000079066827 384481237 /nfs/dbraw/zinc/48/12/37/384481237.db2.gz BQRNYEXDPHWQLV-UHFFFAOYSA-N 0 0 231.049 1.213 50 0 BDAARN COC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1 ZINC000135041746 384499055 /nfs/dbraw/zinc/49/90/55/384499055.db2.gz ZYPPELQRIGIFHB-NSHDSACASA-N 0 0 248.282 1.257 50 0 BDAARN COC(=O)[C@H](C)SCC(=O)C(C)(C)C ZINC000097073611 384494234 /nfs/dbraw/zinc/49/42/34/384494234.db2.gz APTVOIMPPQZUIN-ZETCQYMHSA-N 0 0 218.318 1.896 50 0 BDAARN Nn1c(Cc2ccccc2)n[nH]c1=S ZINC000017957828 384494792 /nfs/dbraw/zinc/49/47/92/384494792.db2.gz BQNXPJGHKISKRZ-UHFFFAOYSA-N 0 0 206.274 1.245 50 0 BDAARN CC1(C)[C@H](NC(=O)NC2CCC2)[C@@H]2CCO[C@@H]21 ZINC000098013138 384522718 /nfs/dbraw/zinc/52/27/18/384522718.db2.gz WYWKDYSMHVBAGB-AXFHLTTASA-N 0 0 238.331 1.652 50 0 BDAARN CC(C)(C)C(=O)N1CC[C@](O)(C(F)(F)F)C1 ZINC000098013077 384523565 /nfs/dbraw/zinc/52/35/65/384523565.db2.gz IMCSXMSLKNDZAJ-SECBINFHSA-N 0 0 239.237 1.558 50 0 BDAARN CC(=O)c1cccc(OCC(=O)N(C)C)c1 ZINC000019517889 384529261 /nfs/dbraw/zinc/52/92/61/384529261.db2.gz IOABPQYQHMAXJL-UHFFFAOYSA-N 0 0 221.256 1.356 50 0 BDAARN c1nc2ccccc2n1CN1CCOCC1 ZINC000019928446 384559066 /nfs/dbraw/zinc/55/90/66/384559066.db2.gz PBSHUGRPQUPJAQ-UHFFFAOYSA-N 0 0 217.272 1.326 50 0 BDAARN O=Cc1ccccc1OCCN1CCOCC1 ZINC000019813635 384540185 /nfs/dbraw/zinc/54/01/85/384540185.db2.gz PVOHRJPUWBWZCV-UHFFFAOYSA-N 0 0 235.283 1.210 50 0 BDAARN CC[C@@H](C)[C@@H]1NC(=O)N(CC(C)C)C1=O ZINC000098063870 384585044 /nfs/dbraw/zinc/58/50/44/384585044.db2.gz VAEXRDCKBGYSJT-BDAKNGLRSA-N 0 0 212.293 1.609 50 0 BDAARN Cn1nccc1C(=O)N1CCc2ccccc2C1 ZINC000013655894 384564160 /nfs/dbraw/zinc/56/41/60/384564160.db2.gz YDEQCNUGLBJQIK-UHFFFAOYSA-N 0 0 241.294 1.619 50 0 BDAARN [NH3+][C@@H](CCC(=O)c1ccccc1)C(=O)[O-] ZINC000098209832 384605383 /nfs/dbraw/zinc/60/53/83/384605383.db2.gz POKWVXDYJUTZMF-VIFPVBQESA-N 0 0 207.229 1.061 50 0 BDAARN CC(=O)N1CCN(C)c2ccc(F)cc21 ZINC000081073484 384605269 /nfs/dbraw/zinc/60/52/69/384605269.db2.gz WCYKDRMWFWWMAH-UHFFFAOYSA-N 0 0 208.236 1.628 50 0 BDAARN CC(C)(C)OC(=O)N1C[C@H]2[C@H](CO)[C@H]2C1 ZINC000100123424 384618766 /nfs/dbraw/zinc/61/87/66/384618766.db2.gz JVIDPFGQYMFQDZ-BRPSZJMVSA-N 0 0 213.277 1.092 50 0 BDAARN COC(=O)C=C(N)Cc1ccc(Cl)cc1 ZINC000100282120 384630531 /nfs/dbraw/zinc/63/05/31/384630531.db2.gz AYXRCSAWHYJMFO-JXMROGBWSA-N 0 0 225.675 1.898 50 0 BDAARN O=C(CCc1cccnc1)NC[C@@H]1CCCCO1 ZINC000139915946 384631771 /nfs/dbraw/zinc/63/17/71/384631771.db2.gz CBMNDPXGSBSASE-ZDUSSCGKSA-N 0 0 248.326 1.700 50 0 BDAARN Cc1ccn2cc(C(=O)N3CCCC3)nc2c1 ZINC000006813461 384637130 /nfs/dbraw/zinc/63/71/30/384637130.db2.gz NWFSYOLVZKKITF-UHFFFAOYSA-N 0 0 229.283 1.879 50 0 BDAARN COC(=O)C(O)=CC(=O)c1ccc(F)cc1 ZINC000100388236 384638238 /nfs/dbraw/zinc/63/82/38/384638238.db2.gz PAEDUWHKVNTJMJ-UHFFFAOYSA-N 0 0 224.187 1.141 50 0 BDAARN COC(=O)C=C(Nc1ccc(C)cc1)C(=O)OC ZINC000100774100 384653738 /nfs/dbraw/zinc/65/37/38/384653738.db2.gz BVRMGOKVXZJIDD-FLIBITNWSA-N 0 0 249.266 1.637 50 0 BDAARN O=C1CC(=O)[C@H](n2cncn2)[C@H](c2ccco2)C1 ZINC000100925215 384658555 /nfs/dbraw/zinc/65/85/55/384658555.db2.gz LOWWLDYHIGNSOQ-JOYOIKCWSA-N 0 0 245.238 1.128 50 0 BDAARN CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(C)=O)C1 ZINC000072028943 384659476 /nfs/dbraw/zinc/65/94/76/384659476.db2.gz HOLNRCTZRZNIKV-PWSUYJOCSA-N 0 0 240.347 1.550 50 0 BDAARN COCCn1c2ccc(F)cc2sc1=N ZINC000100969245 384661857 /nfs/dbraw/zinc/66/18/57/384661857.db2.gz NZOPXLRGBMYEFD-UHFFFAOYSA-N 0 0 226.276 1.968 50 0 BDAARN C[C@H](C(=O)OC(C)(C)C)N1CCC[C@H]1CO ZINC000101634715 384682386 /nfs/dbraw/zinc/68/23/86/384682386.db2.gz GFJULGYGNXOOKE-ZJUUUORDSA-N 0 0 229.320 1.173 50 0 BDAARN CN(C)c1cccc(NC(=O)[C@H]2CCOC2)n1 ZINC000097081970 384698665 /nfs/dbraw/zinc/69/86/65/384698665.db2.gz YRZKBAUTRQOJEN-VIFPVBQESA-N 0 0 235.287 1.123 50 0 BDAARN O=Cc1cccc(OCCCN2CCOCC2)c1 ZINC000021953596 384708475 /nfs/dbraw/zinc/70/84/75/384708475.db2.gz REBMYEPAUNCQQR-UHFFFAOYSA-N 0 0 249.310 1.600 50 0 BDAARN CC(C)[C@@H]([NH2+]Cc1ccccn1)C(=O)[O-] ZINC000021951331 384708906 /nfs/dbraw/zinc/70/89/06/384708906.db2.gz PAGOTMUQCHLDNG-SNVBAGLBSA-N 0 0 208.261 1.280 50 0 BDAARN CC(C)[C@H]1C(=O)NCC[N@H+]1CC1CCC1 ZINC000084456523 384715961 /nfs/dbraw/zinc/71/59/61/384715961.db2.gz LLGSZBAWGGTUJZ-NSHDSACASA-N 0 0 210.321 1.243 50 0 BDAARN Cc1noc(CNC(=O)CC2CCCC2)n1 ZINC000044454068 384716444 /nfs/dbraw/zinc/71/64/44/384716444.db2.gz XVSIPGINSZSNKA-UHFFFAOYSA-N 0 0 223.276 1.575 50 0 BDAARN CN(C(=O)NCCCC(C)(C)CO)C1CCC1 ZINC000086405596 384774873 /nfs/dbraw/zinc/77/48/73/384774873.db2.gz KYMDERYSCIPYHO-UHFFFAOYSA-N 0 0 242.363 1.979 50 0 BDAARN CC(O)=CC(=O)C(F)(F)Br ZINC000103541448 384778272 /nfs/dbraw/zinc/77/82/72/384778272.db2.gz UBEWJXPURHXIEX-UHFFFAOYSA-N 0 0 214.993 1.522 50 0 BDAARN Cn1ccc2c1cccc2C(=O)Nc1nc[nH]n1 ZINC000082272437 384738741 /nfs/dbraw/zinc/73/87/41/384738741.db2.gz PGVZTICFVULCDJ-UHFFFAOYSA-N 0 0 241.254 1.549 50 0 BDAARN O=C(c1ccc(CO)c(F)c1)N1CCCO1 ZINC000279270081 384739985 /nfs/dbraw/zinc/73/99/85/384739985.db2.gz WEMOGUMUOHHYFX-UHFFFAOYSA-N 0 0 225.219 1.096 50 0 BDAARN O=C1Nc2ccccc2/C1=C/NC[C@@H]1CCCO1 ZINC000084549495 384743457 /nfs/dbraw/zinc/74/34/57/384743457.db2.gz MEUYAHHARNWHIQ-JMZICWNOSA-N 0 0 244.294 1.748 50 0 BDAARN COC(=O)c1cc(-c2cccs2)nn1C ZINC000083178713 384746975 /nfs/dbraw/zinc/74/69/75/384746975.db2.gz PVRVZBPZLZYXCP-UHFFFAOYSA-N 0 0 222.269 1.935 50 0 BDAARN C[C@@H](Cn1cccn1)OC(=O)c1ccoc1 ZINC000083792997 384757102 /nfs/dbraw/zinc/75/71/02/384757102.db2.gz 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1.911 50 0 BDAARN Cc1cc(C(=O)N2CCCCC2)nc(N(C)C)n1 ZINC000072241204 384847687 /nfs/dbraw/zinc/84/76/87/384847687.db2.gz SKPNVZNOIGYTFY-UHFFFAOYSA-N 0 0 248.330 1.477 50 0 BDAARN Cc1ccc(NC(=O)NC[C@H](C)O)c(C)c1 ZINC000186510628 384848200 /nfs/dbraw/zinc/84/82/00/384848200.db2.gz BTBCFFUSNXCDEE-JTQLQIEISA-N 0 0 222.288 1.806 50 0 BDAARN O=S(=O)(CCC1OCCO1)c1ccccc1 ZINC000038237529 384850942 /nfs/dbraw/zinc/85/09/42/384850942.db2.gz KKVFFPVBIMFUEZ-UHFFFAOYSA-N 0 0 242.296 1.223 50 0 BDAARN CCCN1CCN(c2ccc(C(C)=O)cn2)CC1 ZINC000178879492 384851114 /nfs/dbraw/zinc/85/11/14/384851114.db2.gz RHZGPSGLYDQOIN-UHFFFAOYSA-N 0 0 247.342 1.816 50 0 BDAARN CC(C)(C)OC(=O)N1CC[C@H](F)C(=O)C1 ZINC000084239392 384851792 /nfs/dbraw/zinc/85/17/92/384851792.db2.gz ZRQXQCQSKSYTBU-ZETCQYMHSA-N 0 0 217.240 1.534 50 0 BDAARN COC(=O)c1ncc(C(F)(F)F)cc1N ZINC000084312946 384858144 /nfs/dbraw/zinc/85/81/44/384858144.db2.gz RPBPQAHDCODVNJ-UHFFFAOYSA-N 0 0 220.150 1.469 50 0 BDAARN Cn1ccnc(NC(=O)CCC(F)(F)F)c1=O 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385181309 /nfs/dbraw/zinc/18/13/09/385181309.db2.gz HYAZMNICKORHPJ-VIFPVBQESA-N 0 0 230.271 1.306 50 0 BDAARN CCOc1cncc(NCc2cnnn2CC)n1 ZINC000647645004 385183824 /nfs/dbraw/zinc/18/38/24/385183824.db2.gz QZCLXFZVCNDIJX-UHFFFAOYSA-N 0 0 248.290 1.099 50 0 BDAARN O[C@H]1COCCN(Cc2ccccc2F)C1 ZINC000085435999 385184631 /nfs/dbraw/zinc/18/46/31/385184631.db2.gz UTTYSGYIXCUYOS-LLVKDONJSA-N 0 0 225.263 1.019 50 0 BDAARN COC(=O)c1ccc(=O)[nH]c1C(F)(F)F ZINC000095761248 385188068 /nfs/dbraw/zinc/18/80/68/385188068.db2.gz GGBFROYOVJIVCZ-UHFFFAOYSA-N 0 0 221.134 1.593 50 0 BDAARN CC(C)(C)CC(=O)N1CC[C@@H](n2ccnn2)C1 ZINC000206923001 385191812 /nfs/dbraw/zinc/19/18/12/385191812.db2.gz MNENYCYTVPEKCF-SNVBAGLBSA-N 0 0 236.319 1.488 50 0 BDAARN CONC(=O)NCCc1ccc(C)c(OC)c1 ZINC000096421402 385147317 /nfs/dbraw/zinc/14/73/17/385147317.db2.gz XCMZBKIBTYGBTQ-UHFFFAOYSA-N 0 0 238.287 1.407 50 0 BDAARN CC(=O)N[C@@H](C)C(=O)Nc1ccccc1 ZINC000013021323 385154816 /nfs/dbraw/zinc/15/48/16/385154816.db2.gz 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N[C@H]1CCOc2ccc(Cl)cc2C1=O ZINC000062622915 385178286 /nfs/dbraw/zinc/17/82/86/385178286.db2.gz GXWYPDHTCKZBLF-QMMMGPOBSA-N 0 0 211.648 1.633 50 0 BDAARN Cn1nc(C(=O)N2CCCCCCC2)ccc1=O ZINC000032666531 385179268 /nfs/dbraw/zinc/17/92/68/385179268.db2.gz QCQZFSPUXNPFAB-UHFFFAOYSA-N 0 0 249.314 1.187 50 0 BDAARN O=C(CCc1ccncc1)Nc1cnns1 ZINC000189586098 385214093 /nfs/dbraw/zinc/21/40/93/385214093.db2.gz AISWXRIBSIPPOO-UHFFFAOYSA-N 0 0 234.284 1.504 50 0 BDAARN Cc1noc([C@@H](C)NC(=O)NC2(C)CCC2)n1 ZINC000096484559 385221269 /nfs/dbraw/zinc/22/12/69/385221269.db2.gz CEHBGIFNTCDVPS-SSDOTTSWSA-N 0 0 238.291 1.681 50 0 BDAARN COC(=O)c1cc(CNc2ccc(F)cn2)c[nH]1 ZINC000096495340 385230647 /nfs/dbraw/zinc/23/06/47/385230647.db2.gz JTOJVLWIDLZDDX-UHFFFAOYSA-N 0 0 249.245 1.948 50 0 BDAARN Cc1ccnc(N2CCCC[C@@H]2CC(N)=O)n1 ZINC000091016837 385239095 /nfs/dbraw/zinc/23/90/95/385239095.db2.gz XEUCISAQQWHLQY-SNVBAGLBSA-N 0 0 234.303 1.019 50 0 BDAARN CC(C)(C)C[C@@H](CO)NC(=O)c1ccon1 ZINC000092524214 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/nfs/dbraw/zinc/84/84/58/383848458.db2.gz CNXFYBVWLFZWSL-UHFFFAOYSA-N 0 0 219.200 1.009 50 0 BDAARN COc1nn(C)cc1C(=O)Nc1ccccc1C ZINC000009069754 383848762 /nfs/dbraw/zinc/84/87/62/383848762.db2.gz IHQJEWVZPZFUOO-UHFFFAOYSA-N 0 0 245.282 1.989 50 0 BDAARN CC1(C)CC(=O)c2c(O)cc(O)cc2O1 ZINC000000338165 383855421 /nfs/dbraw/zinc/85/54/21/383855421.db2.gz JFWGYKRUMPKNKF-UHFFFAOYSA-N 0 0 208.213 1.842 50 0 biogenic,in-vitro BDAARN COC(=O)c1cc(NC(=O)C(C)C)ccc1O ZINC000000365560 383859974 /nfs/dbraw/zinc/85/99/74/383859974.db2.gz ZRZZWSVCFAAUNK-UHFFFAOYSA-N 0 0 237.255 1.773 50 0 BDAARN COC(=O)c1cc2c(C)cc(=O)oc2cc1OC ZINC000000384857 383860916 /nfs/dbraw/zinc/86/09/16/383860916.db2.gz QSULQJKOIDHZRQ-UHFFFAOYSA-N 0 0 248.234 1.897 50 0 BDAARN COC(=O)c1cc(OC(C)=O)c(OC)cc1C ZINC000000393202 383861358 /nfs/dbraw/zinc/86/13/58/383861358.db2.gz CCGWDBRLNYBCIS-UHFFFAOYSA-N 0 0 238.239 1.716 50 0 BDAARN COC(=O)c1c(OC)cc(OC)cc1OC ZINC000000394568 383864370 /nfs/dbraw/zinc/86/43/70/383864370.db2.gz 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1.937 50 0 BDAARN CCOc1cncc(N[C@H](C)[C@H]2CCCO2)n1 ZINC000091427475 383917795 /nfs/dbraw/zinc/91/77/95/383917795.db2.gz SSDLEOROBLEIRV-NXEZZACHSA-N 0 0 237.303 1.855 50 0 BDAARN COC(=O)c1cc(Cl)cc(C(=O)OC)n1 ZINC000001673569 383919873 /nfs/dbraw/zinc/91/98/73/383919873.db2.gz NFXKYKHKNUFOKB-UHFFFAOYSA-N 0 0 229.619 1.308 50 0 BDAARN CCc1ccc(NC(=O)CNC(=O)C(C)C)cc1 ZINC000067321075 383921483 /nfs/dbraw/zinc/92/14/83/383921483.db2.gz RPMVQQYOESOWBV-UHFFFAOYSA-N 0 0 248.326 1.960 50 0 BDAARN Cc1nc(CS(=O)(=O)CCCO)sc1C ZINC000088328985 383895321 /nfs/dbraw/zinc/89/53/21/383895321.db2.gz HHNLZYPHVZKRPZ-UHFFFAOYSA-N 0 0 249.357 1.057 50 0 BDAARN Cn1nc(C(F)(F)F)c(CO)c1Cl ZINC000001389371 383895670 /nfs/dbraw/zinc/89/56/70/383895670.db2.gz FXYZKEABMLECRR-UHFFFAOYSA-N 0 0 214.574 1.585 50 0 BDAARN CCN(CC)c1cc(Cl)nc(N)n1 ZINC000001398041 383897035 /nfs/dbraw/zinc/89/70/35/383897035.db2.gz JZPXSIGRVGTURL-UHFFFAOYSA-N 0 0 200.673 1.558 50 0 BDAARN CS(=O)(=O)N(Cc1cccs1)C1CC1 ZINC000070226084 383897624 /nfs/dbraw/zinc/89/76/24/383897624.db2.gz NMSMYGVMMBHOAS-UHFFFAOYSA-N 0 0 231.342 1.672 50 0 BDAARN CC(=O)N(C[C@H]1CCCO1)[C@@H]1CCSC1 ZINC000070252411 383899957 /nfs/dbraw/zinc/89/99/57/383899957.db2.gz JEKWELRMKGFLAD-GHMZBOCLSA-N 0 0 229.345 1.519 50 0 BDAARN CS(=O)(=O)N(Cc1ccco1)C1CCCC1 ZINC000070263756 383901483 /nfs/dbraw/zinc/90/14/83/383901483.db2.gz BNWHACGBCYVRNP-UHFFFAOYSA-N 0 0 243.328 1.984 50 0 BDAARN O=C1[C@H]2CCCN2C(=O)N1Cc1cccc(F)c1 ZINC000036396095 383901723 /nfs/dbraw/zinc/90/17/23/383901723.db2.gz XHRCHCZNOXGVCV-LLVKDONJSA-N 0 0 248.257 1.752 50 0 BDAARN Cc1nnc(S[C@@H]2COC(=O)C2)s1 ZINC000036646343 383903227 /nfs/dbraw/zinc/90/32/27/383903227.db2.gz SJSNVZHGCNGOLB-YFKPBYRVSA-N 0 0 216.287 1.254 50 0 BDAARN O=Cc1cccn1CCc1ccccn1 ZINC000001527321 383903282 /nfs/dbraw/zinc/90/32/82/383903282.db2.gz HKEWBOGJSHWADR-UHFFFAOYSA-N 0 0 200.241 1.938 50 0 BDAARN Cc1cc(CN2CCC[C@H]2CF)n(C)n1 ZINC000334935005 383980149 /nfs/dbraw/zinc/98/01/49/383980149.db2.gz 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Cc1ccc(C)c(OS(C)(=O)=O)c1 ZINC000002061699 383949486 /nfs/dbraw/zinc/94/94/86/383949486.db2.gz SRHWWXIRDISSAE-UHFFFAOYSA-N 0 0 200.259 1.642 50 0 BDAARN Nc1cn2ccc(Br)cc2n1 ZINC000089228971 383952072 /nfs/dbraw/zinc/95/20/72/383952072.db2.gz GJNUCHYUWAFTGQ-UHFFFAOYSA-N 0 0 212.050 1.679 50 0 in-vitro BDAARN Cc1cnc(NCc2ccnn2C)nc1 ZINC000070905305 383957397 /nfs/dbraw/zinc/95/73/97/383957397.db2.gz HJZSUWCCXNWZFY-UHFFFAOYSA-N 0 0 203.249 1.131 50 0 BDAARN CS(=O)(=O)c1cccc(Br)c1 ZINC000002384126 383960963 /nfs/dbraw/zinc/96/09/63/383960963.db2.gz WBOMXUMQOVQNKT-UHFFFAOYSA-N 0 0 235.102 1.853 50 0 in-vitro BDAARN COCc1cc(C(=O)N2CCCCC2)no1 ZINC000089420318 383962748 /nfs/dbraw/zinc/96/27/48/383962748.db2.gz DBFNTMHWPGELOY-UHFFFAOYSA-N 0 0 224.260 1.447 50 0 BDAARN COC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C ZINC000002567664 383975971 /nfs/dbraw/zinc/97/59/71/383975971.db2.gz XCJLIYKAMLUDGN-MRVPVSSYSA-N 0 0 231.292 1.709 50 0 BDAARN O=Cc1ccnc(-c2cc(C=O)ccn2)c1 ZINC000002567222 383976371 /nfs/dbraw/zinc/97/63/71/383976371.db2.gz UJCACAOPZBJKIW-UHFFFAOYSA-N 0 0 212.208 1.769 50 0 BDAARN COC(=O)c1cc(Br)cc(N)c1N ZINC000113982034 384017517 /nfs/dbraw/zinc/01/75/17/384017517.db2.gz GBHLKSOAANWXOZ-UHFFFAOYSA-N 0 0 245.076 1.400 50 0 BDAARN CS(=O)(=O)c1ccc(N)cc1C(F)(F)F ZINC000037754451 384005595 /nfs/dbraw/zinc/00/55/95/384005595.db2.gz MDHRVGGGCCSPMR-UHFFFAOYSA-N 0 0 239.218 1.691 50 0 BDAARN COC(=O)c1ccc(C(C)=O)cc1OC ZINC000113801345 384007583 /nfs/dbraw/zinc/00/75/83/384007583.db2.gz SHVVANVGEMKEAN-UHFFFAOYSA-N 0 0 208.213 1.684 50 0 BDAARN O=CNCCCc1nc2ccccc2[nH]1 ZINC000003881196 384032056 /nfs/dbraw/zinc/03/20/56/384032056.db2.gz XJZRNAHSNOEABN-UHFFFAOYSA-N 0 0 203.245 1.242 50 0 BDAARN C[C@H](NC1=[NH+]C(C)(C)Cc2ccccc21)C(=O)[O-] ZINC000004008764 384036958 /nfs/dbraw/zinc/03/69/58/384036958.db2.gz ZVYICXMIPNSFIA-VIFPVBQESA-N 0 0 246.310 1.831 50 0 biogenic BDAARN [NH3+]C[C@H](CS(=O)(=O)[O-])c1ccc(Cl)cc1 ZINC000003995577 384037224 /nfs/dbraw/zinc/03/72/24/384037224.db2.gz JYLNVJYYQQXNEK-MRVPVSSYSA-N 0 0 249.719 1.270 50 0 in-vitro BDAARN Nc1nnc(Cc2cccc(F)c2)s1 ZINC000004129789 384042109 /nfs/dbraw/zinc/04/21/09/384042109.db2.gz GVGKHZZMJYTPKV-UHFFFAOYSA-N 0 0 209.249 1.850 50 0 BDAARN Cc1nnc(Sc2ccc(C=O)o2)n1C ZINC000004287658 384054698 /nfs/dbraw/zinc/05/46/98/384054698.db2.gz USERAWVDTYYSEC-UHFFFAOYSA-N 0 0 223.257 1.680 50 0 BDAARN Cn1cncc1-c1cccc(C(=O)[O-])c1 ZINC000090686614 384067065 /nfs/dbraw/zinc/06/70/65/384067065.db2.gz CCTCZHDQSJKDGB-UHFFFAOYSA-N 0 0 202.213 1.785 50 0 BDAARN Cc1nnc(NCC2=CCCOC2)nc1C ZINC000309689820 384070604 /nfs/dbraw/zinc/07/06/04/384070604.db2.gz IVEBRNKSBWYVCU-UHFFFAOYSA-N 0 0 220.276 1.247 50 0 BDAARN [NH3+]CCc1c[nH]c2ccc(OCC(=O)[O-])cc12 ZINC000004958109 384091208 /nfs/dbraw/zinc/09/12/08/384091208.db2.gz WIXTZXAOIZUEFN-UHFFFAOYSA-N 0 0 234.255 1.133 50 0 BDAARN CC(C)(C)c1cnc(Cn2ccnn2)o1 ZINC000128045060 384112488 /nfs/dbraw/zinc/11/24/88/384112488.db2.gz OBNJLZLMHIDZJN-UHFFFAOYSA-N 0 0 206.249 1.612 50 0 BDAARN C[S@@](=O)C[C@](O)(c1ccccc1)C1CC1 ZINC000005433537 384115241 /nfs/dbraw/zinc/11/52/41/384115241.db2.gz WBPPZNUDGOBNQP-WFASDCNBSA-N 0 0 224.325 1.663 50 0 BDAARN Nc1nc2ccc(C(F)(F)F)cn2n1 ZINC000091692715 384138180 /nfs/dbraw/zinc/13/81/80/384138180.db2.gz RDULWESFCXHXAI-UHFFFAOYSA-N 0 0 202.139 1.330 50 0 BDAARN Cc1nnc(N2C[C@@H](C)[C@](O)(C(C)C)C2)s1 ZINC000091636649 384135837 /nfs/dbraw/zinc/13/58/37/384135837.db2.gz WXBCERRCWJCTAD-LDYMZIIASA-N 0 0 241.360 1.690 50 0 BDAARN COc1ccc(Cl)cc1Cn1ccnn1 ZINC000128064310 384136765 /nfs/dbraw/zinc/13/67/65/384136765.db2.gz RMNHPNSTZVMEGF-UHFFFAOYSA-N 0 0 223.663 1.988 50 0 BDAARN C[NH+](C)[C@H]1CCN(c2ccc(C(=O)[O-])s2)C1 ZINC000070609625 384123522 /nfs/dbraw/zinc/12/35/22/384123522.db2.gz UQRVQXFAHZIQEG-QMMMGPOBSA-N 0 0 240.328 1.587 50 0 BDAARN CS(=O)(=O)c1ccccc1Br ZINC000005640949 384124738 /nfs/dbraw/zinc/12/47/38/384124738.db2.gz KEBPSJRKAZKUKP-UHFFFAOYSA-N 0 0 235.102 1.853 50 0 BDAARN Cc1cc(C)c([C@@H]2NC(=O)NC2=O)c(C)c1 ZINC000005724754 384127700 /nfs/dbraw/zinc/12/77/00/384127700.db2.gz ZVIZOUKNMRFWJP-JTQLQIEISA-N 0 0 218.256 1.492 50 0 BDAARN O=C1CCN(Cc2ccccc2)C(=O)C1 ZINC000071621354 384173121 /nfs/dbraw/zinc/17/31/21/384173121.db2.gz QRJOMPWHYVHSNX-UHFFFAOYSA-N 0 0 203.241 1.378 50 0 BDAARN C[NH+](C)CCOc1ccccc1C(=O)[O-] ZINC000006678080 384163017 /nfs/dbraw/zinc/16/30/17/384163017.db2.gz JZLYEZGHBQFRLU-UHFFFAOYSA-N 0 0 209.245 1.325 50 0 BDAARN COC(=O)c1cc(-c2cccc(N)c2)[nH]n1 ZINC000006733573 384165794 /nfs/dbraw/zinc/16/57/94/384165794.db2.gz SJUBOEHIQCIKMG-UHFFFAOYSA-N 0 0 217.228 1.446 50 0 BDAARN Cc1cn2cc(C(F)(F)F)cc2c(=O)[nH]1 ZINC000071790059 384179531 /nfs/dbraw/zinc/17/95/31/384179531.db2.gz DYHQRCYZMPRXNH-UHFFFAOYSA-N 0 0 216.162 1.955 50 0 BDAARN Fc1cc2n[nH]nc2cc1Br ZINC000071790993 384180673 /nfs/dbraw/zinc/18/06/73/384180673.db2.gz NUEVTPILLAGWMY-UHFFFAOYSA-N 0 0 216.013 1.860 50 0 BDAARN O=S(=O)(c1ccco1)N1CCCCCO1 ZINC000336588586 384187470 /nfs/dbraw/zinc/18/74/70/384187470.db2.gz AUDJLLHEXDAPDJ-UHFFFAOYSA-N 0 0 231.273 1.386 50 0 BDAARN Cc1cnc(CN2CCC(CF)CC2)nc1 ZINC000336260118 384188565 /nfs/dbraw/zinc/18/85/65/384188565.db2.gz WJDWATAVRBMSQQ-UHFFFAOYSA-N 0 0 223.295 1.967 50 0 BDAARN COC(=O)c1nn(CC(F)F)cc1Cl ZINC000072209499 384199486 /nfs/dbraw/zinc/19/94/86/384199486.db2.gz QTEOUTAJIPLPFC-UHFFFAOYSA-N 0 0 224.594 1.588 50 0 BDAARN Cn1nccc1COc1ccccc1N ZINC000072209526 384200351 /nfs/dbraw/zinc/20/03/51/384200351.db2.gz NTMYDFHFWQFTJT-UHFFFAOYSA-N 0 0 203.245 1.581 50 0 BDAARN CCC[C@@](C)(CO)[NH2+]Cc1cnn(C)c1 ZINC000072289931 384232426 /nfs/dbraw/zinc/23/24/26/384232426.db2.gz XFFBRRIMNUPVKU-NSHDSACASA-N 0 0 211.309 1.061 50 0 BDAARN COC(=O)c1ccc(-c2noc(C)n2)cc1 ZINC000042684350 384236777 /nfs/dbraw/zinc/23/67/77/384236777.db2.gz MBZDWMKGQVUJQD-UHFFFAOYSA-N 0 0 218.212 1.832 50 0 BDAARN CC[C@@H](NC(=O)c1ccn(C(C)C)n1)[C@H](C)O ZINC000331350796 384239285 /nfs/dbraw/zinc/23/92/85/384239285.db2.gz 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CCCCSC[C@H](O)CN1CCOCC1 ZINC000019757266 347354163 /nfs/dbraw/zinc/35/41/63/347354163.db2.gz JPBPKOOCXVJOMC-LLVKDONJSA-N 0 0 233.377 1.213 50 0 BDAARN Cc1ccccc1-c1cc(C(N)=O)[nH]n1 ZINC000075337333 179235475 /nfs/dbraw/zinc/23/54/75/179235475.db2.gz SVASFGBFHACAMF-UHFFFAOYSA-N 0 0 201.229 1.484 50 0 BDAARN Cc1ccccc1/C=C1\NC(=S)NC1=O ZINC000002891637 179244272 /nfs/dbraw/zinc/24/42/72/179244272.db2.gz LFNHUOFYTBPPKB-TWGQIWQCSA-N 0 0 218.281 1.340 50 0 BDAARN Cc1ccccc1C(=O)N(C)[C@H]1CCN(C)C1=O ZINC000078840724 179245941 /nfs/dbraw/zinc/24/59/41/179245941.db2.gz WHCQAYAERBKVCG-LBPRGKRZSA-N 0 0 246.310 1.298 50 0 BDAARN Cc1ccccc1C(=O)Nc1nc[nH]n1 ZINC000004950150 179252491 /nfs/dbraw/zinc/25/24/91/179252491.db2.gz NRDPAVBUAFNMJA-UHFFFAOYSA-N 0 0 202.217 1.365 50 0 BDAARN Cc1ccccc1C(=O)Nc1cn[nH]c1 ZINC000035237539 179252757 /nfs/dbraw/zinc/25/27/57/179252757.db2.gz ADYDDAXFNUUBEG-UHFFFAOYSA-N 0 0 201.229 1.970 50 0 BDAARN C/C=C/C(=O)OCC(=O)N[C@@H](C)c1ccccc1 ZINC000003390168 347576141 /nfs/dbraw/zinc/57/61/41/347576141.db2.gz JUSJBACZHSVJKW-KTROKBFUSA-N 0 0 247.294 1.983 50 0 BDAARN Cc1ccccc1CCC(=O)Nn1cnnc1 ZINC000067604806 179261435 /nfs/dbraw/zinc/26/14/35/179261435.db2.gz OTVJBMVPWUDBBQ-UHFFFAOYSA-N 0 0 230.271 1.289 50 0 BDAARN Cc1ccc(F)cc1CN(C)Cc1ncnn1C ZINC000195553518 347641794 /nfs/dbraw/zinc/64/17/94/347641794.db2.gz XKXKFYYFEBIGJA-UHFFFAOYSA-N 0 0 248.305 1.895 50 0 BDAARN c1cnc(N2CCO[C@@H]3CCCC[C@@H]32)cn1 ZINC000195575495 347648037 /nfs/dbraw/zinc/64/80/37/347648037.db2.gz YXOIXPCBUMIZKC-WDEREUQCSA-N 0 0 219.288 1.624 50 0 BDAARN O=C(CO)N[C@@H]1CCCc2c(F)cccc21 ZINC000334525321 133685119 /nfs/dbraw/zinc/68/51/19/133685119.db2.gz ILCBAXSLVXJTEN-LLVKDONJSA-N 0 0 223.247 1.312 50 0 BDAARN Cc1ccccc1CNC(=O)c1ccc(=O)[nH]c1 ZINC000013012580 179279445 /nfs/dbraw/zinc/27/94/45/179279445.db2.gz ZBMFOMPLANEOOU-UHFFFAOYSA-N 0 0 242.278 1.613 50 0 BDAARN Cc1ccccc1[C@@]1(C)NC(=O)NC1=O ZINC000022172226 179332840 /nfs/dbraw/zinc/33/28/40/179332840.db2.gz 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BDAARN CC1(C)OC(=O)N(Cc2cccnc2)[C@@]1(C)O ZINC000001445390 190971850 /nfs/dbraw/zinc/97/18/50/190971850.db2.gz ZPXZGKMUPBAWMJ-LBPRGKRZSA-N 0 0 236.271 1.521 50 0 BDAARN Cc1n[nH]c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000065508470 179814264 /nfs/dbraw/zinc/81/42/64/179814264.db2.gz JTCLOQHSTZSRAW-UHFFFAOYSA-N 0 0 227.626 1.662 50 0 BDAARN Cc1[nH+][n-]c(O)c2nc(-c3ccccc3)nc1-2 ZINC000006473999 179815275 /nfs/dbraw/zinc/81/52/75/179815275.db2.gz UQOOYWSISKNUET-UHFFFAOYSA-N 0 0 226.239 1.622 50 0 BDAARN CC(=O)NC[C@H]1CCN(c2ccccc2)C1 ZINC000027846759 190983697 /nfs/dbraw/zinc/98/36/97/190983697.db2.gz VXOXDPTWUFKBHJ-GFCCVEGCSA-N 0 0 218.300 1.649 50 0 BDAARN Cc1nc(C)c(CN(C)S(C)(=O)=O)s1 ZINC000076062346 179911349 /nfs/dbraw/zinc/91/13/49/179911349.db2.gz ABJLVCOHRCVFOY-UHFFFAOYSA-N 0 0 234.346 1.151 50 0 BDAARN CCOC(=O)[C@@H](N)Cc1ccc(F)cc1 ZINC000061892896 191000933 /nfs/dbraw/zinc/00/09/33/191000933.db2.gz RNFBCJJCMLRNIG-JTQLQIEISA-N 0 0 211.236 1.259 50 0 BDAARN Cc1nc(NC(=O)N[C@@H](C)CCO)sc1C ZINC000089562650 180010884 /nfs/dbraw/zinc/01/08/84/180010884.db2.gz XNWCSZBARCCVKJ-LURJTMIESA-N 0 0 243.332 1.652 50 0 BDAARN Cc1nc(NCc2cccs2)n(C)n1 ZINC000097147975 180020615 /nfs/dbraw/zinc/02/06/15/180020615.db2.gz OWYPODPJBNBWFH-UHFFFAOYSA-N 0 0 208.290 1.797 50 0 BDAARN COCCOC[C@@](C)(O)c1ccccc1 ZINC000725255385 538052187 /nfs/dbraw/zinc/05/21/87/538052187.db2.gz OXQRKQSTNDFVFA-GFCCVEGCSA-N 0 0 210.273 1.557 50 0 BDAARN Cc1nc2c(=O)n(C)c(=S)nc-2[nH]c1C ZINC000006556466 180059568 /nfs/dbraw/zinc/05/95/68/180059568.db2.gz SIUDFWSGMJDWLI-UHFFFAOYSA-N 0 0 222.273 1.003 50 0 BDAARN CC(=O)Nc1cc(CN2CCOCC2)ccc1C ZINC000089644298 191021714 /nfs/dbraw/zinc/02/17/14/191021714.db2.gz WRXPAAYKRGCHQN-UHFFFAOYSA-N 0 0 248.326 1.786 50 0 BDAARN CC(C)N1C(=O)C(=O)N([C@H]2C=CCCC2)C1=O ZINC000089869713 191021961 /nfs/dbraw/zinc/02/19/61/191021961.db2.gz LVGBKPINOOQJAJ-VIFPVBQESA-N 0 0 236.271 1.294 50 0 BDAARN Cc1cc(Nc2ncnc3[nH]c(C)nc32)nn1C ZINC000046087783 180065983 /nfs/dbraw/zinc/06/59/83/180065983.db2.gz MYPQUYQMOOYXAR-UHFFFAOYSA-N 0 0 243.274 1.447 50 0 BDAARN COCc1ccc(C(=O)NN2CCCCC2)cc1 ZINC000008137958 350125756 /nfs/dbraw/zinc/12/57/56/350125756.db2.gz XSXUPMBSSNYBPR-UHFFFAOYSA-N 0 0 248.326 1.964 50 0 BDAARN COCCOC[C@](C)(O)c1ccccc1 ZINC000725255387 538051707 /nfs/dbraw/zinc/05/17/07/538051707.db2.gz OXQRKQSTNDFVFA-LBPRGKRZSA-N 0 0 210.273 1.557 50 0 BDAARN Cc1nc2c(c(NC[C@H]3CCCO3)n1)CCC2 ZINC000065288115 180071115 /nfs/dbraw/zinc/07/11/15/180071115.db2.gz UVJWNBVQGGTPHM-SNVBAGLBSA-N 0 0 233.315 1.865 50 0 BDAARN O=C([C@@H]1CCOC1)N1CC[C@@H](OCC2CC2)C1 ZINC000390831333 350131227 /nfs/dbraw/zinc/13/12/27/350131227.db2.gz RHADFOYFUCBJGZ-VXGBXAGGSA-N 0 0 239.315 1.050 50 0 BDAARN Cc1nc2ccc(NS(C)(=O)=O)cc2o1 ZINC000001384462 180096467 /nfs/dbraw/zinc/09/64/67/180096467.db2.gz HEEUKDOWPWWLIV-UHFFFAOYSA-N 0 0 226.257 1.508 50 0 BDAARN Cc1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3 ZINC000002228661 180114355 /nfs/dbraw/zinc/11/43/55/180114355.db2.gz DWBNUXWXZBSVMY-UHFFFAOYSA-N 0 0 230.271 1.588 50 0 BDAARN O=c1c2sccc2ncn1Cc1ccccn1 ZINC000031789210 350173625 /nfs/dbraw/zinc/17/36/25/350173625.db2.gz WFTXZHKHZVPUTI-UHFFFAOYSA-N 0 0 243.291 1.901 50 0 BDAARN Cc1[nH]cnc1-c1nccn1CCn1ccnc1 ZINC000071315106 180120337 /nfs/dbraw/zinc/12/03/37/180120337.db2.gz KBTUKRJLMREPOW-UHFFFAOYSA-N 0 0 242.286 1.478 50 0 BDAARN Cc1c(C(=O)NCCc2ccccn2)cnn1C ZINC000032657428 350203775 /nfs/dbraw/zinc/20/37/75/350203775.db2.gz LNRQRESOZUESQW-UHFFFAOYSA-N 0 0 244.298 1.096 50 0 BDAARN O=C(c1cc[nH]n1)N1CCC[C@@H](C(F)(F)F)C1 ZINC000032913311 350214538 /nfs/dbraw/zinc/21/45/38/350214538.db2.gz VIEMGMBRZNRVFU-SSDOTTSWSA-N 0 0 247.220 1.824 50 0 BDAARN Cc1nccn1CCn1c(=O)oc2cccnc21 ZINC000097037526 180262040 /nfs/dbraw/zinc/26/20/40/180262040.db2.gz TVCQOMJKJSMZDJ-UHFFFAOYSA-N 0 0 244.254 1.195 50 0 BDAARN CC(=O)CCNC(=O)OCc1ccccc1 ZINC000034510854 350266745 /nfs/dbraw/zinc/26/67/45/350266745.db2.gz QVWVVHRNMKYYBJ-UHFFFAOYSA-N 0 0 221.256 1.892 50 0 BDAARN Cc1cc(C)cc(-c2n[nH]c(C(=O)N(C)C)n2)c1 ZINC000426503112 191093551 /nfs/dbraw/zinc/09/35/51/191093551.db2.gz HKYQJYAKPLEQCP-UHFFFAOYSA-N 0 0 244.298 1.790 50 0 BDAARN Cc1ncsc1C(=O)N1CCOC[C@H]1C ZINC000044939504 180304104 /nfs/dbraw/zinc/30/41/04/180304104.db2.gz GQVLPFFMRDKPBM-SSDOTTSWSA-N 0 0 226.301 1.312 50 0 BDAARN Nc1noc2cccc(OC[C@H]3CCCO3)c12 ZINC000040449384 350364886 /nfs/dbraw/zinc/36/48/86/350364886.db2.gz CUKLACNLBIOXSF-MRVPVSSYSA-N 0 0 234.255 1.968 50 0 BDAARN Nc1c(N)n(Cc2ccccc2)c(=S)[nH]c1=O ZINC000000402025 350332361 /nfs/dbraw/zinc/33/23/61/350332361.db2.gz SXVNECJTWLYDEA-UHFFFAOYSA-N 0 0 248.311 1.119 50 0 BDAARN COc1cc(CNC(=O)C(C)(C)C)ccn1 ZINC000040490013 350369122 /nfs/dbraw/zinc/36/91/22/350369122.db2.gz UKXBKNKCXJNAFB-UHFFFAOYSA-N 0 0 222.288 1.753 50 0 BDAARN Cc1nn(-c2cccc(Cl)c2)c(N)c1CO ZINC000006084686 180328767 /nfs/dbraw/zinc/32/87/67/180328767.db2.gz WJWCRAMRKNRELI-UHFFFAOYSA-N 0 0 237.690 1.909 50 0 BDAARN Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C1CC1 ZINC000049379212 180347742 /nfs/dbraw/zinc/34/77/42/180347742.db2.gz BHGZLVSSGYOUHO-SSDOTTSWSA-N 0 0 221.304 1.624 50 0 BDAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1Cl ZINC000073667104 180392091 /nfs/dbraw/zinc/39/20/91/180392091.db2.gz DMMRZGWLXKRLOX-MRVPVSSYSA-N 0 0 248.735 1.513 50 0 BDAARN Cc1nn2c(nnc2-c2cnn(C)c2C)s1 ZINC000095475442 180393301 /nfs/dbraw/zinc/39/33/01/180393301.db2.gz KVNUBVAIHCFYPI-UHFFFAOYSA-N 0 0 234.288 1.203 50 0 BDAARN Cc1nnc(NC(=O)CC2CCC2)n1C ZINC000195560191 180429906 /nfs/dbraw/zinc/42/99/06/180429906.db2.gz ZFWNSFJEPUYDFF-UHFFFAOYSA-N 0 0 208.265 1.252 50 0 BDAARN Cc1nnc([C@H](C)N2C[C@H](C)O[C@@H](C)C2)o1 ZINC000229217512 180444930 /nfs/dbraw/zinc/44/49/30/180444930.db2.gz ODBKXNSRZVLQAF-CIUDSAMLSA-N 0 0 225.292 1.548 50 0 BDAARN Cc1nnnn1C[C@@H](O)c1cccc(Cl)c1 ZINC000193414199 180454650 /nfs/dbraw/zinc/45/46/50/180454650.db2.gz CZMXUBAUZMCLOZ-SNVBAGLBSA-N 0 0 238.678 1.369 50 0 BDAARN Cc1nnsc1C(=O)Nc1ccncc1 ZINC000005203489 180456349 /nfs/dbraw/zinc/45/63/49/180456349.db2.gz 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O=c1ccc(-c2ccc3c(c2)OCCCO3)n[nH]1 ZINC000036168289 343311304 /nfs/dbraw/zinc/31/13/04/343311304.db2.gz RVMURJQGOYVPNA-UHFFFAOYSA-N 0 0 244.250 1.598 50 0 BDAARN CC(=O)NCC(=O)Nc1cccc2c1CCCC2 ZINC000032907528 187256930 /nfs/dbraw/zinc/25/69/30/187256930.db2.gz CPOMCIKGWMJSBS-UHFFFAOYSA-N 0 0 246.310 1.640 50 0 BDAARN COC(OC)c1c(Cl)nccc1CO ZINC000038534040 343376578 /nfs/dbraw/zinc/37/65/78/343376578.db2.gz AETBLKFNUDOPSK-UHFFFAOYSA-N 0 0 217.652 1.519 50 0 BDAARN COCCN(C)C(=O)NOCc1ccccc1 ZINC000071799727 343377779 /nfs/dbraw/zinc/37/77/79/343377779.db2.gz AKYKGEQGFATPDA-UHFFFAOYSA-N 0 0 238.287 1.406 50 0 BDAARN C[NH+](C)[C@]1(C(=O)[O-])CCOc2ccccc21 ZINC000037357545 343343377 /nfs/dbraw/zinc/34/33/77/343343377.db2.gz RXFJHEHCPOOGLF-GFCCVEGCSA-N 0 0 221.256 1.311 50 0 biogenic BDAARN CC(=O)N[C@H](C(=O)Nc1cc(C)ccn1)C(C)C ZINC000027646430 187255995 /nfs/dbraw/zinc/25/59/95/187255995.db2.gz NVOCGLHNCPYOSJ-LBPRGKRZSA-N 0 0 249.314 1.489 50 0 BDAARN COC(=O)[C@@](C)(N)c1cc(F)ccc1F 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Cc1ccc(CCC(=O)N2CC[C@H](O)C2)c(C)c1 ZINC000078995978 178525220 /nfs/dbraw/zinc/52/52/20/178525220.db2.gz VCSAPMAWWKLNIM-AWEZNQCLSA-N 0 0 247.338 1.829 50 0 BDAARN Fc1cccc(Cl)c1CCc1nn[nH]n1 ZINC000041247440 343417718 /nfs/dbraw/zinc/41/77/18/343417718.db2.gz HASXWOUSLCVRFV-UHFFFAOYSA-N 0 0 226.642 1.777 50 0 BDAARN N[C@H]1c2cccc(C(F)(F)F)c2NC1=O ZINC000042063111 343428425 /nfs/dbraw/zinc/42/84/25/343428425.db2.gz FRCSTQYEIKHJFQ-LURJTMIESA-N 0 0 216.162 1.657 50 0 BDAARN Cn1ccc(C(=O)N2CCC(F)(F)C2)c1 ZINC000335896760 136359109 /nfs/dbraw/zinc/35/91/09/136359109.db2.gz JYMVTVRJJNHVOZ-UHFFFAOYSA-N 0 0 214.215 1.506 50 0 BDAARN CN(CC1CCOCC1)c1ncccc1N ZINC000042783581 343453661 /nfs/dbraw/zinc/45/36/61/343453661.db2.gz YKFGPCGVUIUMHZ-UHFFFAOYSA-N 0 0 221.304 1.527 50 0 BDAARN Nc1ccc(Cl)c(N2CCNC2=O)c1 ZINC000043493324 343475107 /nfs/dbraw/zinc/47/51/07/343475107.db2.gz AJMRHWJDDSTAJA-UHFFFAOYSA-N 0 0 211.652 1.452 50 0 BDAARN Nc1nc(C[N@@H+]2CCC[C@@H](C(=O)[O-])C2)cs1 ZINC000043830371 343485481 /nfs/dbraw/zinc/48/54/81/343485481.db2.gz KMZFIHNEFGKVSR-SSDOTTSWSA-N 0 0 241.316 1.022 50 0 BDAARN COC(=O)CCn1ccc(=O)c2ccccc21 ZINC000043373472 343468429 /nfs/dbraw/zinc/46/84/29/343468429.db2.gz PLKFRMXSOYMSTG-UHFFFAOYSA-N 0 0 231.251 1.565 50 0 biogenic BDAARN Cc1ccc(CN(C)C(=O)[C@H](C)n2cncn2)o1 ZINC000044576888 343508130 /nfs/dbraw/zinc/50/81/30/343508130.db2.gz HRKYNEQJVGHNTH-JTQLQIEISA-N 0 0 248.286 1.399 50 0 BDAARN CC(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O ZINC000044920514 343519024 /nfs/dbraw/zinc/51/90/24/343519024.db2.gz WZBYKGXNKZNMQX-UHFFFAOYSA-N 0 0 246.241 1.638 50 0 BDAARN COC[C@@H](OC)C(=O)Nc1cc2cc[nH]c2cn1 ZINC000616656006 343531937 /nfs/dbraw/zinc/53/19/37/343531937.db2.gz KQOQOWGQJAKMGE-SNVBAGLBSA-N 0 0 249.270 1.163 50 0 BDAARN O=c1[nH]c2nc(-c3ccccc3)oc2c(=O)[nH]1 ZINC000041154718 187263856 /nfs/dbraw/zinc/26/38/56/187263856.db2.gz NBZIWSFWHFYOSB-UHFFFAOYSA-N 0 0 229.195 1.284 50 0 BDAARN CCC[C@H]1C[C@H](CSc2nc[nH]n2)OC1=O ZINC000013471625 346948151 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O=C(NC[C@@H]1CCCO1)c1ncoc1C1CC1 ZINC000065373737 187273762 /nfs/dbraw/zinc/27/37/62/187273762.db2.gz TZSABBLKAORNTO-VIFPVBQESA-N 0 0 236.271 1.461 50 0 BDAARN CC(C)CSCCN1C(=O)NC(C)(C)C1=O ZINC000065608952 187273793 /nfs/dbraw/zinc/27/37/93/187273793.db2.gz KJHBCTYPYWJVIG-UHFFFAOYSA-N 0 0 244.360 1.706 50 0 BDAARN CC(C)CONC(=O)c1ccccc1O ZINC000089840298 187274014 /nfs/dbraw/zinc/27/40/14/187274014.db2.gz QWKKWDJPFSKOJE-UHFFFAOYSA-N 0 0 209.245 1.710 50 0 BDAARN CC(=O)N1CCC[C@H]1c1nnc(CC(C)C)[nH]1 ZINC000065384277 187273448 /nfs/dbraw/zinc/27/34/48/187273448.db2.gz ILGDITQZPLXEOO-JTQLQIEISA-N 0 0 236.319 1.687 50 0 BDAARN Cc1ccc(CNC(=O)C(=O)N2CCCC2)cc1 ZINC000004122388 178591322 /nfs/dbraw/zinc/59/13/22/178591322.db2.gz FCEAMCACEDQRLZ-UHFFFAOYSA-N 0 0 246.310 1.234 50 0 BDAARN CCOc1ccnc(NCc2cnc(C)cn2)n1 ZINC000065530107 187274373 /nfs/dbraw/zinc/27/43/73/187274373.db2.gz PPYPDBAJBSBDMT-UHFFFAOYSA-N 0 0 245.286 1.586 50 0 BDAARN CC(=O)N1CCC[C@H]1c1nccnc1Cl ZINC000072343893 187276498 /nfs/dbraw/zinc/27/64/98/187276498.db2.gz NSYJRTHFLABMEW-QMMMGPOBSA-N 0 0 225.679 1.813 50 0 BDAARN CC(C)[C@@H]1OCC[C@@H]1CNC(=O)c1ccn[nH]1 ZINC000075104258 187277136 /nfs/dbraw/zinc/27/71/36/187277136.db2.gz HQYQOUJLNZNCFP-KOLCDFICSA-N 0 0 237.303 1.201 50 0 BDAARN Nc1c(Cl)cnn(-c2ccccc2)c1=O ZINC000004010648 343886718 /nfs/dbraw/zinc/88/67/18/343886718.db2.gz HAKJEHJYRKVCIU-UHFFFAOYSA-N 0 0 221.647 1.468 50 0 BDAARN CNC(=O)CN1CCc2ccc(F)c(F)c21 ZINC000334811094 343907753 /nfs/dbraw/zinc/90/77/53/343907753.db2.gz OCEZQQLESGJOOJ-UHFFFAOYSA-N 0 0 226.226 1.073 50 0 BDAARN CC(C)C(=O)CNC(=O)[C@@H](C)c1cccnc1 ZINC000135127001 343939327 /nfs/dbraw/zinc/93/93/27/343939327.db2.gz VNQLUKUQOJYXNL-JTQLQIEISA-N 0 0 234.299 1.526 50 0 BDAARN CS[C@H](C)C(=O)Nc1ncccc1O ZINC000033221379 343970068 /nfs/dbraw/zinc/97/00/68/343970068.db2.gz SVSFLUUCGDOVRZ-ZCFIWIBFSA-N 0 0 212.274 1.477 50 0 BDAARN C[C@@]12NNC=C1C(=O)N(c1ccccc1)C2=O ZINC000004721409 343975229 /nfs/dbraw/zinc/97/52/29/343975229.db2.gz 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/nfs/dbraw/zinc/78/24/02/387782402.db2.gz MFBPSLQQZYRDOY-UHFFFAOYSA-N 0 0 246.314 1.491 50 0 BDAARN C[C@@H]1C[C@H](N2CCc3sccc3C2)C(=O)O1 ZINC000036395954 387791575 /nfs/dbraw/zinc/79/15/75/387791575.db2.gz NVMXUEZSJOKUPV-SCZZXKLOSA-N 0 0 237.324 1.810 50 0 BDAARN Cn1nc(C(=O)OC[C@H]2CC=CCC2)ccc1=O ZINC000068369359 387809130 /nfs/dbraw/zinc/80/91/30/387809130.db2.gz RHUGSSXGZMFPBP-JTQLQIEISA-N 0 0 248.282 1.293 50 0 BDAARN Cn1cccc1C(=O)C(=O)NCc1ccco1 ZINC000065083900 387836621 /nfs/dbraw/zinc/83/66/21/387836621.db2.gz XPXRLFLOYLFMAS-UHFFFAOYSA-N 0 0 232.239 1.117 50 0 BDAARN Cc1noc(C(=O)NC[C@@H]2CCCO2)c1Cl ZINC000006738096 387848009 /nfs/dbraw/zinc/84/80/09/387848009.db2.gz MODJSTYTRUWRAJ-ZETCQYMHSA-N 0 0 244.678 1.545 50 0 BDAARN Cn1ccc2ccc(NCc3ncnn3C)cc21 ZINC000190604834 387816619 /nfs/dbraw/zinc/81/66/19/387816619.db2.gz RWNLQKMKQPPMLT-UHFFFAOYSA-N 0 0 241.298 1.919 50 0 BDAARN Cc1cc(C(N)=O)ncc1Br ZINC000140908291 177831902 /nfs/dbraw/zinc/83/19/02/177831902.db2.gz HSQUFMXVDXGKGM-UHFFFAOYSA-N 0 0 215.050 1.251 50 0 BDAARN Cc1n[nH]cc1CNC(=O)NC1CCCCC1 ZINC000037991755 387950131 /nfs/dbraw/zinc/95/01/31/387950131.db2.gz PJUJDSFOAUSRLS-UHFFFAOYSA-N 0 0 236.319 1.850 50 0 BDAARN Cc1cc(C)n(CCNC(=O)c2ccoc2C)n1 ZINC000028573883 387968455 /nfs/dbraw/zinc/96/84/55/387968455.db2.gz NHQMJTNAKCJQLM-UHFFFAOYSA-N 0 0 247.298 1.831 50 0 BDAARN CC(=O)NCCC(=O)Nc1ccc(F)c(F)c1 ZINC000006856966 388032614 /nfs/dbraw/zinc/03/26/14/388032614.db2.gz IHACGTMRWZDQOA-UHFFFAOYSA-N 0 0 242.225 1.430 50 0 BDAARN COC(=O)c1ccc(NC(=O)CSC)cc1 ZINC000006509012 388042852 /nfs/dbraw/zinc/04/28/52/388042852.db2.gz XVMCRCHAIJLFPJ-UHFFFAOYSA-N 0 0 239.296 1.775 50 0 BDAARN COc1cccc(F)c1C(=O)Nc1ccn(C)n1 ZINC000084321650 388076655 /nfs/dbraw/zinc/07/66/55/388076655.db2.gz VHNAVDSRUQGQNL-UHFFFAOYSA-N 0 0 249.245 1.820 50 0 BDAARN C[S@](=O)c1nncn1CCc1ccccc1 ZINC000071804132 388114910 /nfs/dbraw/zinc/11/49/10/388114910.db2.gz DOKREBHTWQKINX-MRXNPFEDSA-N 0 0 235.312 1.258 50 0 BDAARN O=C(c1cn[nH]n1)N1CCC[C@@H]1C1CCCCC1 ZINC000071819911 388116251 /nfs/dbraw/zinc/11/62/51/388116251.db2.gz LJJZOBHOAMJDPP-GFCCVEGCSA-N 0 0 248.330 1.990 50 0 BDAARN CC(C)c1ccc2nc(CO)[nH]c(=O)c2c1 ZINC000170596418 388239817 /nfs/dbraw/zinc/23/98/17/388239817.db2.gz YZSUVODBRGVWHS-UHFFFAOYSA-N 0 0 218.256 1.539 50 0 BDAARN Cc1c(C(N)=S)nnn1-c1ccc(F)cc1 ZINC000057509523 388361729 /nfs/dbraw/zinc/36/17/29/388361729.db2.gz PHWUTJHKRGMEDY-UHFFFAOYSA-N 0 0 236.275 1.349 50 0 BDAARN Cc1nc(C)n(C[C@@H](O)COc2ccccc2)n1 ZINC000089718007 388363084 /nfs/dbraw/zinc/36/30/84/388363084.db2.gz FCGJOUZMLZOXDX-GFCCVEGCSA-N 0 0 247.298 1.335 50 0 BDAARN Cn1cc(OCCOCC(F)F)cn1 ZINC000193521658 388365773 /nfs/dbraw/zinc/36/57/73/388365773.db2.gz CPBOERVCZBPWGS-UHFFFAOYSA-N 0 0 206.192 1.081 50 0 BDAARN c1cnc(-c2nnc3n2CCCCC3)cn1 ZINC000003212363 388368862 /nfs/dbraw/zinc/36/88/62/388368862.db2.gz IJPJRCPNTWIDLD-UHFFFAOYSA-N 0 0 215.260 1.462 50 0 BDAARN COC(=O)c1ccc(CC(N)=S)cc1 ZINC000057903056 388369444 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249.314 1.061 50 0 BDAARN O=C(CC[C@@H]1CCCO1)NCc1cccnc1 ZINC000040505957 388419204 /nfs/dbraw/zinc/41/92/04/388419204.db2.gz KGNRCMXKHODOEZ-LBPRGKRZSA-N 0 0 234.299 1.657 50 0 BDAARN Cc1cc(CN2CCC[C@H]2Cn2cncn2)no1 ZINC000069620704 388422026 /nfs/dbraw/zinc/42/20/26/388422026.db2.gz DZNBCVGKTXJRDX-LBPRGKRZSA-N 0 0 247.302 1.239 50 0 BDAARN Cc1cnn(C2CN(CCc3ccncc3)C2)c1 ZINC000069709283 388425038 /nfs/dbraw/zinc/42/50/38/388425038.db2.gz LDBQKTVPTFRMIG-UHFFFAOYSA-N 0 0 242.326 1.686 50 0 BDAARN CSc1nnc(CN2CCC[C@H]2CO)s1 ZINC000069811701 388427378 /nfs/dbraw/zinc/42/73/78/388427378.db2.gz AYWOEYVLSGRKFB-ZETCQYMHSA-N 0 0 245.373 1.217 50 0 BDAARN Cc1n[nH]c(C)c1CNC(=O)C(C)(C)C ZINC000041568683 388438051 /nfs/dbraw/zinc/43/80/51/388438051.db2.gz BYIUHWUDGYPEDH-UHFFFAOYSA-N 0 0 209.293 1.689 50 0 BDAARN C[C@@H](O)CN(C)c1noc(C(C)(C)C)n1 ZINC000195575111 388495365 /nfs/dbraw/zinc/49/53/65/388495365.db2.gz QNCWBFCAKYKRDM-SSDOTTSWSA-N 0 0 213.281 1.184 50 0 BDAARN Cn1nccc1C(=O)Nc1ccccc1F 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COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)[O-])cc1 ZINC000237227540 175182568 /nfs/dbraw/zinc/18/25/68/175182568.db2.gz QQXMNNDGRWTNNK-LBPRGKRZSA-N 0 0 235.283 1.917 50 0 BDAARN COc1ccc([C@@H]2NC(=O)[C@H](C)S2)cc1 ZINC000000295710 175185696 /nfs/dbraw/zinc/18/56/96/175185696.db2.gz UTVSNADZGAVXTJ-WRWORJQWSA-N 0 0 223.297 1.945 50 0 BDAARN COc1ccc([C@@](C)(C(=O)[O-])[NH+](C)C)cc1 ZINC000037357903 175186308 /nfs/dbraw/zinc/18/63/08/175186308.db2.gz XNZTXCNZGNIBDP-LBPRGKRZSA-N 0 0 223.272 1.557 50 0 biogenic BDAARN COc1ccc2[nH]c3c(nc[nH]c3=O)c2c1 ZINC000005092144 175202044 /nfs/dbraw/zinc/20/20/44/175202044.db2.gz YYCAQAOZVMBSNP-UHFFFAOYSA-N 0 0 215.212 1.413 50 0 BDAARN COc1ccc2c(c1)CCC[C@@]2([NH3+])C(=O)[O-] ZINC000019487549 175207598 /nfs/dbraw/zinc/20/75/98/175207598.db2.gz DQSOGXBMZXYQOZ-LBPRGKRZSA-N 0 0 221.256 1.270 50 0 biogenic BDAARN COc1ccc2c(c1)CN(CC(=O)N(C)C)CC2 ZINC000170593054 175209574 /nfs/dbraw/zinc/20/95/74/175209574.db2.gz HHUFZVHOXAQFAE-UHFFFAOYSA-N 0 0 248.326 1.142 50 0 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/nfs/dbraw/zinc/28/72/38/343287238.db2.gz LEDJLUGZQBQJTJ-GFCCVEGCSA-N 0 0 249.310 1.777 50 0 BDAARN Cc1cc(=O)oc2cc3c(cc12)OCO3 ZINC000000187077 343268800 /nfs/dbraw/zinc/26/88/00/343268800.db2.gz XAOGHIKJQRXPHX-UHFFFAOYSA-N 0 0 204.181 1.830 50 0 biogenic BDAARN Nc1cccc(CC(=S)N2CCOCC2)c1 ZINC000000078084 343268902 /nfs/dbraw/zinc/26/89/02/343268902.db2.gz AFKZJOCDRCJVRU-UHFFFAOYSA-N 0 0 236.340 1.471 50 0 BDAARN CC(=O)O[C@H]1C(=O)c2c(C)noc2CC1(C)C ZINC000000506685 343269891 /nfs/dbraw/zinc/26/98/91/343269891.db2.gz PTTLSSYGYPMXGX-NSHDSACASA-N 0 0 237.255 1.680 50 0 BDAARN COCn1c2ccccc2nc1[C@H](C)O ZINC000000455888 343269938 /nfs/dbraw/zinc/26/99/38/343269938.db2.gz YCMLBVYRMIEPNJ-QMMMGPOBSA-N 0 0 206.245 1.694 50 0 BDAARN COc1ccc2[nH]c(C3N=NC(=O)O3)cc2c1 ZINC000034416663 343270309 /nfs/dbraw/zinc/27/03/09/343270309.db2.gz FZSOFYFSZJXGFA-UHFFFAOYSA-N 0 0 231.211 1.932 50 0 BDAARN C[C@@H](Cc1ccccc1)NC=C1CC(=O)NC1=O ZINC000002296850 343270729 /nfs/dbraw/zinc/27/07/29/343270729.db2.gz 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1.821 50 0 BDAARN CC(=O)C[C@@]1(O)C(=O)Nc2ccccc21 ZINC000017744128 187251705 /nfs/dbraw/zinc/25/17/05/187251705.db2.gz CBMTTXBZZZABGG-NSHDSACASA-N 0 0 205.213 1.455 50 0 biogenic BDAARN CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1O ZINC000017176353 187251907 /nfs/dbraw/zinc/25/19/07/187251907.db2.gz CGZQRJSADXRRKN-YUMQZZPRSA-N 0 0 201.266 1.425 50 0 BDAARN COC(=O)COc1ccc(F)cc1F ZINC000034938870 343281539 /nfs/dbraw/zinc/28/15/39/343281539.db2.gz IUBJMZJUWOIZRP-UHFFFAOYSA-N 0 0 202.156 1.517 50 0 BDAARN CC[C@@H](C)[C@@H]1NC(=O)c2ccccc2NC1=O ZINC000036575619 343320240 /nfs/dbraw/zinc/32/02/40/343320240.db2.gz VKZICKDDJSFAAG-KCJUWKMLSA-N 0 0 232.283 1.783 50 0 BDAARN N[C@H](c1noc(C2CC2)n1)c1ccccc1 ZINC000036764021 343323798 /nfs/dbraw/zinc/32/37/98/343323798.db2.gz CPZBWMPDBSVSER-JTQLQIEISA-N 0 0 215.256 1.995 50 0 BDAARN COC(=O)CS(=O)(=O)c1ccc(C)c(C)c1 ZINC000020431270 187254210 /nfs/dbraw/zinc/25/42/10/187254210.db2.gz SXUUJYFOLXUAPZ-UHFFFAOYSA-N 0 0 242.296 1.250 50 0 BDAARN CC(C)Cc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1 ZINC000022334860 187254586 /nfs/dbraw/zinc/25/45/86/187254586.db2.gz BVCSCCNAFAOXCA-JTQLQIEISA-N 0 0 249.310 1.916 50 0 BDAARN CC(C)CS(=O)(=O)c1cccc(N)c1 ZINC000022200159 187254756 /nfs/dbraw/zinc/25/47/56/187254756.db2.gz SGOHLPBQTVWFSB-UHFFFAOYSA-N 0 0 213.302 1.699 50 0 BDAARN CC(C)(C)NS(=O)(=O)c1ccccc1NN ZINC000035354356 343294957 /nfs/dbraw/zinc/29/49/57/343294957.db2.gz ZLFSGARQSXALFA-UHFFFAOYSA-N 0 0 243.332 1.049 50 0 BDAARN O=C1CCC[C@@]2(c3ccccc3)NCCN12 ZINC000035572435 343298560 /nfs/dbraw/zinc/29/85/60/343298560.db2.gz KPHBHBGNCYQPPL-CYBMUJFWSA-N 0 0 216.284 1.455 50 0 BDAARN O=C([O-])[C@H]1CCC[C@H](c2ccccc2)[NH2+]1 ZINC000035630229 343300854 /nfs/dbraw/zinc/30/08/54/343300854.db2.gz XMXVAHHWCXAWGE-GHMZBOCLSA-N 0 0 205.257 1.954 50 0 BDAARN C1C2CC3CC1CC(c1nn[nH]n1)(C2)C3 ZINC000019957602 187253324 /nfs/dbraw/zinc/25/33/24/187253324.db2.gz OBWRBAQXRLLXFR-UHFFFAOYSA-N 0 0 204.277 1.668 50 0 BDAARN CC(C)CC[C@H](C)NC(=O)[C@@H]1CSCN1 ZINC000036135675 343310489 /nfs/dbraw/zinc/31/04/89/343310489.db2.gz SLVQPNCXOMFYSP-UWVGGRQHSA-N 0 0 230.377 1.590 50 0 BDAARN Clc1nc(Cl)c2nccnc2n1 ZINC000038339255 343374233 /nfs/dbraw/zinc/37/42/33/343374233.db2.gz WVSQXWZADZZUSV-UHFFFAOYSA-N 0 0 201.016 1.727 50 0 BDAARN Cc1cn2ccnc2c(Br)n1 ZINC000038524238 343375991 /nfs/dbraw/zinc/37/59/91/343375991.db2.gz ISUGJROMRCUXOH-UHFFFAOYSA-N 0 0 212.050 1.800 50 0 BDAARN CN(CCO)c1ccc(N)cc1Cl ZINC000037383191 343344415 /nfs/dbraw/zinc/34/44/15/343344415.db2.gz BJSKBRWLZDPPNB-UHFFFAOYSA-N 0 0 200.669 1.351 50 0 BDAARN CC(=O)c1cc(C(=O)N2CCCC2)n(C)c1 ZINC000032823598 187256239 /nfs/dbraw/zinc/25/62/39/187256239.db2.gz XTUCXTGNTIKCPT-UHFFFAOYSA-N 0 0 220.272 1.464 50 0 BDAARN COc1ccc(CC2N=NC(=S)N2)cc1 ZINC000032500945 187256291 /nfs/dbraw/zinc/25/62/91/187256291.db2.gz ATPCEIOKAYOLMB-UHFFFAOYSA-N 0 0 221.285 1.693 50 0 BDAARN COCCn1cnc2ccsc2c1=O ZINC000032537179 187256660 /nfs/dbraw/zinc/25/66/60/187256660.db2.gz QPZYIDMOYKPSAL-UHFFFAOYSA-N 0 0 210.258 1.104 50 0 BDAARN COCCn1cnc2sc(C)cc2c1=O ZINC000032523757 187256712 /nfs/dbraw/zinc/25/67/12/187256712.db2.gz KBAIDMVUWZZGLF-UHFFFAOYSA-N 0 0 224.285 1.413 50 0 BDAARN CC(C)(CO)NC(=O)OCc1ccccc1 ZINC000035608672 187258009 /nfs/dbraw/zinc/25/80/09/187258009.db2.gz CXMLBZXMMMIGES-UHFFFAOYSA-N 0 0 223.272 1.684 50 0 BDAARN CC(C)(C)[C@H](O)CCNC(=O)c1cnccn1 ZINC000072242639 187260262 /nfs/dbraw/zinc/26/02/62/187260262.db2.gz PODXDYYNBZNMSW-SNVBAGLBSA-N 0 0 237.303 1.004 50 0 BDAARN O=C(c1cc[nH]c1)N1CCC(F)(F)C1 ZINC000335669116 136312497 /nfs/dbraw/zinc/31/24/97/136312497.db2.gz JXHRUARABCKXOD-UHFFFAOYSA-N 0 0 200.188 1.496 50 0 BDAARN COc1ncc(Br)cc1CO ZINC000034936496 187257482 /nfs/dbraw/zinc/25/74/82/187257482.db2.gz PQCNLQJWEVAXSY-UHFFFAOYSA-N 0 0 218.050 1.345 50 0 BDAARN Nc1cnccc1NC(=O)c1ccccc1 ZINC000039187944 343386715 /nfs/dbraw/zinc/38/67/15/343386715.db2.gz SZLOJKOWPMPOBH-UHFFFAOYSA-N 0 0 213.240 1.916 50 0 BDAARN [NH3+][C@@H](Cc1cc(Cl)ccc1F)C(=O)[O-] ZINC000039712893 343392150 /nfs/dbraw/zinc/39/21/50/343392150.db2.gz FXDFUITYRFFOBD-QMMMGPOBSA-N 0 0 217.627 1.434 50 0 BDAARN CSCC[C@@H]([NH2+]Cc1ccc(C)o1)C(=O)[O-] ZINC000041689794 343423310 /nfs/dbraw/zinc/42/33/10/343423310.db2.gz IWVXMWGWOPMVLA-SNVBAGLBSA-N 0 0 243.328 1.884 50 0 BDAARN Brc1n[nH]c(C2CCC2)n1 ZINC000040457280 343404424 /nfs/dbraw/zinc/40/44/24/343404424.db2.gz PKUQNTOHSIUTIW-UHFFFAOYSA-N 0 0 202.055 1.835 50 0 BDAARN CON(C)C(=O)c1ccc(N(C)C)cc1 ZINC000040460778 343404638 /nfs/dbraw/zinc/40/46/38/343404638.db2.gz RZFYMUUKKNAXIH-UHFFFAOYSA-N 0 0 208.261 1.386 50 0 BDAARN O=C(c1cnsn1)N1CCc2ccccc21 ZINC000040554560 343406872 /nfs/dbraw/zinc/40/68/72/343406872.db2.gz YYQUOXZIORCPMK-UHFFFAOYSA-N 0 0 231.280 1.741 50 0 BDAARN C[C@H](C(=O)N1CCC[C@H]1CO)C(F)(F)F ZINC000335695730 136326999 /nfs/dbraw/zinc/32/69/99/136326999.db2.gz LMFISDFTNSPPML-RQJHMYQMSA-N 0 0 225.210 1.168 50 0 BDAARN CCOc1cc(S(=O)(=O)NC)ccc1Cl ZINC000041105632 343415594 /nfs/dbraw/zinc/41/55/94/343415594.db2.gz FBPSUWDUZBFKDY-UHFFFAOYSA-N 0 0 249.719 1.647 50 0 BDAARN CN(C)c1nc2ccccc2c(NCCCO)n1 ZINC000041150306 343415948 /nfs/dbraw/zinc/41/59/48/343415948.db2.gz GJIPCPHNPPGVGQ-UHFFFAOYSA-N 0 0 246.314 1.490 50 0 BDAARN CN(C)c1cccc(C(=O)NC[C@H]2CCOC2)c1 ZINC000041375723 343419922 /nfs/dbraw/zinc/41/99/22/343419922.db2.gz MSDUPQANOMDOPL-LLVKDONJSA-N 0 0 248.326 1.519 50 0 BDAARN Nc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1 ZINC000042193178 343431046 /nfs/dbraw/zinc/43/10/46/343431046.db2.gz PVAXIWJHFXKEQQ-SNVBAGLBSA-N 0 0 241.312 1.222 50 0 BDAARN Cc1cc(C(=O)N(C)C2CC2)nn1C(F)F ZINC000335704186 136335068 /nfs/dbraw/zinc/33/50/68/136335068.db2.gz NDGFLXUMKYMQRN-UHFFFAOYSA-N 0 0 229.230 1.821 50 0 BDAARN Cc1ccc(CCC(=O)NCCO)cc1 ZINC000035118323 178526207 /nfs/dbraw/zinc/52/62/07/178526207.db2.gz AWMWBUBNLBTXON-UHFFFAOYSA-N 0 0 207.273 1.036 50 0 BDAARN CC(C)([NH2+]CCOc1ccccc1)C(=O)[O-] ZINC000042899007 343457173 /nfs/dbraw/zinc/45/71/73/343457173.db2.gz FFYOJNIWSHGCDM-UHFFFAOYSA-N 0 0 223.272 1.518 50 0 BDAARN NCc1noc(-c2ccc(C(F)(F)F)cn2)n1 ZINC000044154442 343493548 /nfs/dbraw/zinc/49/35/48/343493548.db2.gz OJTVTAZFGCAYFC-UHFFFAOYSA-N 0 0 244.176 1.609 50 0 BDAARN Cn1ccc(C(=O)Nc2cccnc2)cc1=O ZINC000044612210 343509667 /nfs/dbraw/zinc/50/96/67/343509667.db2.gz MMAMFDIKRNAUSD-UHFFFAOYSA-N 0 0 229.239 1.033 50 0 BDAARN COC[C@H](C)NC(=O)Nc1nnc(C)s1 ZINC000044935586 343519064 /nfs/dbraw/zinc/51/90/64/343519064.db2.gz HEZFWYRIWBEVPD-YFKPBYRVSA-N 0 0 230.293 1.003 50 0 BDAARN CN1CCNC(=O)c2cc(Cl)ccc21 ZINC000039207893 187263306 /nfs/dbraw/zinc/26/33/06/187263306.db2.gz MTFOMAOAYUYRTR-UHFFFAOYSA-N 0 0 210.664 1.520 50 0 BDAARN CCCCCNC(=O)N[C@@](C)(CC)CO ZINC000072312637 343534977 /nfs/dbraw/zinc/53/49/77/343534977.db2.gz XXJCRFURQFMJCK-NSHDSACASA-N 0 0 216.325 1.637 50 0 BDAARN CC(C)n1c(=O)[nH]c2ccsc2c1=O ZINC000045949987 343536167 /nfs/dbraw/zinc/53/61/67/343536167.db2.gz DXNZVSJIUUXQGH-UHFFFAOYSA-N 0 0 210.258 1.332 50 0 BDAARN CN(C)c1cc(C(=O)N2CCCCC2)ccn1 ZINC000040513663 187263935 /nfs/dbraw/zinc/26/39/35/187263935.db2.gz YCKHWZRDODYKGD-UHFFFAOYSA-N 0 0 233.315 1.774 50 0 BDAARN O=C(CN1C(=O)CCC1=O)c1ccccc1F ZINC000048103097 343571242 /nfs/dbraw/zinc/57/12/42/343571242.db2.gz UJXDXPYWRKWESU-UHFFFAOYSA-N 0 0 235.214 1.157 50 0 BDAARN COC(=O)[C@H](O)[C@H](C)c1ccccc1F ZINC000085445728 343594330 /nfs/dbraw/zinc/59/43/30/343594330.db2.gz GYFYJRXNMPBNSZ-GMSGAONNSA-N 0 0 212.220 1.463 50 0 BDAARN O=C([O-])c1ccc([C@H]2C[NH2+]CCO2)cc1 ZINC000082238057 187265754 /nfs/dbraw/zinc/26/57/54/187265754.db2.gz CUYZHOFYGRTEIN-SNVBAGLBSA-N 0 0 207.229 1.046 50 0 BDAARN CC(C)CSCC(=O)N1CCOCC1 ZINC000040456869 187264550 /nfs/dbraw/zinc/26/45/50/187264550.db2.gz UQCZCOJSYOFRKR-UHFFFAOYSA-N 0 0 217.334 1.234 50 0 BDAARN COC(=O)COc1cc(C)ccc1C(C)=O ZINC000020759770 349827021 /nfs/dbraw/zinc/82/70/21/349827021.db2.gz XRTMUPBYYCLLLX-UHFFFAOYSA-N 0 0 222.240 1.749 50 0 BDAARN COc1ccc([C@@H]2SNO[C@@H]2O)cc1 ZINC000622788420 343678789 /nfs/dbraw/zinc/67/87/89/343678789.db2.gz 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CC[C@@H](O)c1nc2c([nH]1)C(=O)NCC(C)(C)C2 ZINC000065489670 343786205 /nfs/dbraw/zinc/78/62/05/343786205.db2.gz QAWOGELZFWUHEH-MRVPVSSYSA-N 0 0 237.303 1.165 50 0 BDAARN OCc1cn(Cc2ccc(F)cc2Cl)nn1 ZINC000052221522 343789320 /nfs/dbraw/zinc/78/93/20/343789320.db2.gz IWDBMQRZBHKSRL-UHFFFAOYSA-N 0 0 241.653 1.611 50 0 BDAARN Cn1ccc(C(=O)N2CCC[C@@H]2CF)c1 ZINC000294024097 187350624 /nfs/dbraw/zinc/35/06/24/187350624.db2.gz JPDPTIJDNCYRCR-SNVBAGLBSA-N 0 0 210.252 1.599 50 0 BDAARN C/C=C/C(=O)n1c(=O)oc2ccccc21 ZINC000000526823 346976951 /nfs/dbraw/zinc/97/69/51/346976951.db2.gz DQMSQRPMEYYXIJ-GORDUTHDSA-N 0 0 203.197 1.811 50 0 biogenic BDAARN CC(C)(C)OC(=O)N[C@H](CO)CC(F)F ZINC000306405825 187273523 /nfs/dbraw/zinc/27/35/23/187273523.db2.gz FIGRNQDEWAYPRM-LURJTMIESA-N 0 0 225.235 1.527 50 0 BDAARN Cc1cc(O)c(Br)c(=O)[nH]1 ZINC000238464910 537820324 /nfs/dbraw/zinc/82/03/24/537820324.db2.gz JUZXRPAIABIQNN-UHFFFAOYSA-N 0 0 204.023 1.151 50 0 BDAARN CC(C)[C@H](C)CC(=O)N[C@H](C)C(=O)N(C)C 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226.301 1.662 50 0 BDAARN CC(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1 ZINC000390829269 350128610 /nfs/dbraw/zinc/12/86/10/350128610.db2.gz XXDHQEGFRUSRRT-NSHDSACASA-N 0 0 235.287 1.093 50 0 BDAARN Cc1nc2c(c(N3C[C@@H](C)[C@@](C)(O)C3)n1)CCC2 ZINC000091651013 180067783 /nfs/dbraw/zinc/06/77/83/180067783.db2.gz TVVOPDWGAGILEW-OTYXRUKQSA-N 0 0 247.342 1.481 50 0 BDAARN Cc1nc([C@@](C)([NH3+])CC(=O)[O-])cs1 ZINC000096300624 180044230 /nfs/dbraw/zinc/04/42/30/180044230.db2.gz VFKAXIZSOTWJST-QMMMGPOBSA-N 0 0 200.263 1.100 50 0 BDAARN Cc1nc([C@H](N)c2ccccc2F)no1 ZINC000036762380 180054103 /nfs/dbraw/zinc/05/41/03/180054103.db2.gz AGVCUJHDNMDSGD-SECBINFHSA-N 0 0 207.208 1.565 50 0 BDAARN Cc1nc([C@H]2CCCCN2)ncc1C(=O)N(C)C ZINC000019686366 180055517 /nfs/dbraw/zinc/05/55/17/180055517.db2.gz BXIACJXVMXQSLG-LLVKDONJSA-N 0 0 248.330 1.301 50 0 BDAARN Cc1nc([C@H]2COc3ccccc3O2)no1 ZINC000278161858 180058208 /nfs/dbraw/zinc/05/82/08/180058208.db2.gz MYYLFVJLRGDXTC-SNVBAGLBSA-N 0 0 218.212 1.891 50 0 BDAARN CCOc1ncccc1-c1ccc(=O)n(C)n1 ZINC000426376308 191024968 /nfs/dbraw/zinc/02/49/68/191024968.db2.gz KIUZQQWBMQRNSK-UHFFFAOYSA-N 0 0 231.255 1.241 50 0 BDAARN Cc1nc2c(n1C)CN(C(=O)c1ccco1)CC2 ZINC000075876867 180072538 /nfs/dbraw/zinc/07/25/38/180072538.db2.gz GCLACPAWVFWVLJ-UHFFFAOYSA-N 0 0 245.282 1.520 50 0 BDAARN Cc1nc2cc(Br)ccn2n1 ZINC000085217622 180076829 /nfs/dbraw/zinc/07/68/29/180076829.db2.gz VHVKJEPMBOPRJQ-UHFFFAOYSA-N 0 0 212.050 1.800 50 0 BDAARN Cc1nc2ccccc2nc1SCC(N)=O ZINC000003073826 180106069 /nfs/dbraw/zinc/10/60/69/180106069.db2.gz DLZBQIFFJPYIMW-UHFFFAOYSA-N 0 0 233.296 1.516 50 0 BDAARN Cc1nc2ccccc2nc1S[C@H](C)C(N)=O ZINC000012917041 180105571 /nfs/dbraw/zinc/10/55/71/180105571.db2.gz KACZNLGUQJVNGD-MRVPVSSYSA-N 0 0 247.323 1.904 50 0 BDAARN Cc1nc2ccccn2c1C(=O)N1CCOCC1 ZINC000000928573 180106050 /nfs/dbraw/zinc/10/60/50/180106050.db2.gz SKHYBAKIHUBUSO-UHFFFAOYSA-N 0 0 245.282 1.115 50 0 BDAARN Cc1nc2ncnn2c(N2CCCC2)c1Cl ZINC000004993535 180116236 /nfs/dbraw/zinc/11/62/36/180116236.db2.gz QPMORCAKSJHXGH-UHFFFAOYSA-N 0 0 237.694 1.686 50 0 BDAARN Cc1nc2sc3c(c2c(=O)n1N)CC[C@H](C)C3 ZINC000000291866 180117982 /nfs/dbraw/zinc/11/79/82/180117982.db2.gz CRMSMSNBTURPKP-LURJTMIESA-N 0 0 249.339 1.605 50 0 BDAARN Cc1nc[nH]c1CSCCn1cnnc1 ZINC000067739772 180121026 /nfs/dbraw/zinc/12/10/26/180121026.db2.gz CZFAITYJCXPAKF-UHFFFAOYSA-N 0 0 223.305 1.243 50 0 BDAARN Cc1nccc(CNC(=O)N[C@@H](C)C(C)C)n1 ZINC000048852309 180188406 /nfs/dbraw/zinc/18/84/06/180188406.db2.gz YYNRFURFVAHSRS-VIFPVBQESA-N 0 0 236.319 1.629 50 0 BDAARN Cc1nc2nc(=S)n(C3CC3)c(=O)c-2c[nH]1 ZINC000033268140 350226730 /nfs/dbraw/zinc/22/67/30/350226730.db2.gz CNNZCJUOYVLVQA-UHFFFAOYSA-N 0 0 234.284 1.119 50 0 BDAARN Cc1cn2nc(NC[C@H]3CCCO3)sc2n1 ZINC000026690653 350281850 /nfs/dbraw/zinc/28/18/50/350281850.db2.gz WLUPVTCZDFNSKB-MRVPVSSYSA-N 0 0 238.316 1.690 50 0 BDAARN O=C(CN1CCOCC1)Nc1cccc(F)c1 ZINC000026103398 350266915 /nfs/dbraw/zinc/26/69/15/350266915.db2.gz GPLDJFZAUDSSMX-UHFFFAOYSA-N 0 0 238.262 1.096 50 0 BDAARN C[C@H](Cc1cccs1)NS(C)(=O)=O ZINC000038565932 350317894 /nfs/dbraw/zinc/31/78/94/350317894.db2.gz HRXBVUUYPWASJM-SSDOTTSWSA-N 0 0 219.331 1.228 50 0 BDAARN CN(C)[C@H](CNC(=O)C1CCC1)c1ccco1 ZINC000038629857 350319881 /nfs/dbraw/zinc/31/98/81/350319881.db2.gz DPFWOEHTGGJKFT-LLVKDONJSA-N 0 0 236.315 1.799 50 0 BDAARN Cc1ncsc1C(=O)N1CCn2nccc21 ZINC000252484236 180303677 /nfs/dbraw/zinc/30/36/77/180303677.db2.gz FSIULZOVNNFMIV-UHFFFAOYSA-N 0 0 234.284 1.308 50 0 BDAARN CC(C)n1cnnc1S[C@H]1C[C@@H](C)OC1=O ZINC000040463002 350365008 /nfs/dbraw/zinc/36/50/08/350365008.db2.gz KBXCPNRLVPCVLG-SFYZADRCSA-N 0 0 241.316 1.655 50 0 BDAARN CCCC(=O)O[C@H]1NC(=O)C1(CC)CC ZINC000601013389 350329803 /nfs/dbraw/zinc/32/98/03/350329803.db2.gz QGRDHUYDRAVOBG-SNVBAGLBSA-N 0 0 213.277 1.592 50 0 BDAARN Cc1n[nH]c(C)c1-c1cnc2nnc(C)n2c1 ZINC000426523305 191095933 /nfs/dbraw/zinc/09/59/33/191095933.db2.gz BCVWXXUYUZEHJB-UHFFFAOYSA-N 0 0 228.259 1.440 50 0 BDAARN Cc1nn(C)c(C)c1CCC(=O)Nc1ccon1 ZINC000072240460 180336426 /nfs/dbraw/zinc/33/64/26/180336426.db2.gz YIPSBRAYUJMDBT-UHFFFAOYSA-N 0 0 248.286 1.596 50 0 BDAARN COC(=O)c1nc(C)ccc1Br ZINC000225841754 350375729 /nfs/dbraw/zinc/37/57/29/350375729.db2.gz IUQMIDJSHQTFJN-UHFFFAOYSA-N 0 0 230.061 1.939 50 0 BDAARN Cc1nn(C)c(C)c1Cc1nc(N(C)C)no1 ZINC000084012223 180342641 /nfs/dbraw/zinc/34/26/41/180342641.db2.gz PPXJJPOXDKVBQO-UHFFFAOYSA-N 0 0 235.291 1.077 50 0 BDAARN Cc1nn(C)cc1CN(C)C(=O)C(C)C ZINC000012064974 180372972 /nfs/dbraw/zinc/37/29/72/180372972.db2.gz LEOUPCYXLSKYJE-UHFFFAOYSA-N 0 0 209.293 1.343 50 0 BDAARN Cc1nn(C)cc1C(=O)Nc1ccncc1 ZINC000001428581 180370936 /nfs/dbraw/zinc/37/09/36/180370936.db2.gz FRZDOPSDHRDQOO-UHFFFAOYSA-N 0 0 216.244 1.376 50 0 BDAARN Cc1nn(C)cc1C(=O)OCc1cncs1 ZINC000097050223 180371064 /nfs/dbraw/zinc/37/10/64/180371064.db2.gz PFNNFFBHHBDRDL-UHFFFAOYSA-N 0 0 237.284 1.542 50 0 BDAARN CC[C@@H](C)C(=O)NCc1nnc2n1CCCC2 ZINC000041141903 350474478 /nfs/dbraw/zinc/47/44/78/350474478.db2.gz AZMWMJUEOSZFJH-SECBINFHSA-N 0 0 236.319 1.277 50 0 BDAARN Cc1nn(CCC(N)=S)c(C)c1Cl ZINC000012394426 180387802 /nfs/dbraw/zinc/38/78/02/180387802.db2.gz OSFYHOWGWRNJRL-UHFFFAOYSA-N 0 0 217.725 1.830 50 0 BDAARN Cc1nn(C[C@H](O)COCC(C)C)c(C)c1C ZINC000170608282 180390160 /nfs/dbraw/zinc/39/01/60/180390160.db2.gz VHRGCLNRWVGPTL-ZDUSSCGKSA-N 0 0 240.347 1.842 50 0 BDAARN Cc1nnc(NC(=O)NCC(C)C)s1 ZINC000040526545 180430779 /nfs/dbraw/zinc/43/07/79/180430779.db2.gz ZNIBJASARRMFSM-UHFFFAOYSA-N 0 0 214.294 1.624 50 0 BDAARN O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)S1 ZINC000001083225 191113109 /nfs/dbraw/zinc/11/31/09/191113109.db2.gz SDGWAUUPHUBJNQ-WTKPLQERSA-N 0 0 249.247 1.739 50 0 in-vitro BDAARN Cc1nnc2ccc(Br)cn12 ZINC000032915229 180448402 /nfs/dbraw/zinc/44/84/02/180448402.db2.gz SQJJGTRYJKBHNJ-UHFFFAOYSA-N 0 0 212.050 1.800 50 0 BDAARN Cc1noc(-c2nc(-c3ccccn3)no2)n1 ZINC000098212310 180460365 /nfs/dbraw/zinc/46/03/65/180460365.db2.gz RFSUVXCRXKLYBJ-UHFFFAOYSA-N 0 0 229.199 1.490 50 0 BDAARN Cc1noc(CCCC(=O)NCc2ccco2)n1 ZINC000041618964 180481079 /nfs/dbraw/zinc/48/10/79/180481079.db2.gz CPFISPMYMILANC-UHFFFAOYSA-N 0 0 249.270 1.610 50 0 BDAARN CC(=O)[C@@H]1C[C@@H](c2ccccc2)C(=O)O1 ZINC000000487800 191117028 /nfs/dbraw/zinc/11/70/28/191117028.db2.gz MQUNWUCIENKGJI-QWRGUYRKSA-N 0 0 204.225 1.675 50 0 biogenic BDAARN CC(C)Oc1cc(-c2nn[nH]n2)ccn1 ZINC000095151099 350655288 /nfs/dbraw/zinc/65/52/88/350655288.db2.gz ACPHXKYBDGVEEK-UHFFFAOYSA-N 0 0 205.221 1.049 50 0 BDAARN Cc1nsc(NC(=O)N[C@@H]2CCCOC2)n1 ZINC000055134372 180520216 /nfs/dbraw/zinc/52/02/16/180520216.db2.gz PTBHPQZQYUPDSY-SSDOTTSWSA-N 0 0 242.304 1.147 50 0 BDAARN C[C@@H](O)c1ccn(Cc2ccccn2)n1 ZINC000128939060 350903279 /nfs/dbraw/zinc/90/32/79/350903279.db2.gz HFHMNNGZGWAKMD-SECBINFHSA-N 0 0 203.245 1.380 50 0 BDAARN CC1(C)CN(S(C)(=O)=O)[C@H]1c1cccnc1 ZINC000292735254 350976399 /nfs/dbraw/zinc/97/63/99/350976399.db2.gz STRRXSWSJXOBAJ-JTQLQIEISA-N 0 0 240.328 1.424 50 0 BDAARN CCn1ccc(C(=O)Nc2ccncc2)n1 ZINC000001002698 350977895 /nfs/dbraw/zinc/97/78/95/350977895.db2.gz VAFNMMQJARDDAR-UHFFFAOYSA-N 0 0 216.244 1.550 50 0 BDAARN CCOC(=O)CCc1cncc(Cl)n1 ZINC000382743826 351042492 /nfs/dbraw/zinc/04/24/92/351042492.db2.gz PJFXEAFIENOHLF-UHFFFAOYSA-N 0 0 214.652 1.626 50 0 BDAARN Cc1sc2nc(N)sc(=O)c2c1C ZINC000000116155 180559228 /nfs/dbraw/zinc/55/92/28/180559228.db2.gz WKTLWDYRGWBGDN-UHFFFAOYSA-N 0 0 212.299 1.917 50 0 BDAARN Clc1ccc(NCn2cncn2)nc1 ZINC000019299972 180583890 /nfs/dbraw/zinc/58/38/90/180583890.db2.gz WRZUECBLWLADJI-UHFFFAOYSA-N 0 0 209.640 1.396 50 0 BDAARN COC1(C)CCN(C(=O)Cc2ccco2)CC1 ZINC000271735508 363029161 /nfs/dbraw/zinc/02/91/61/363029161.db2.gz ZSRZSHSCZRRCNK-UHFFFAOYSA-N 0 0 237.299 1.850 50 0 BDAARN Cn1c2ccc(Br)cc2[nH]c1=O ZINC000032500765 180609295 /nfs/dbraw/zinc/60/92/95/180609295.db2.gz YNULJBICDDCLTN-UHFFFAOYSA-N 0 0 227.061 1.629 50 0 BDAARN COC(=O)N1N=C(C)C[C@@]1(O)c1cccnc1 ZINC000000248804 363050482 /nfs/dbraw/zinc/05/04/82/363050482.db2.gz HOLZKRYIPNMDOI-LLVKDONJSA-N 0 0 235.243 1.075 50 0 BDAARN Cn1c(=O)[nH]nc1SC/C=C\c1ccccc1 ZINC000096403100 180623194 /nfs/dbraw/zinc/62/31/94/180623194.db2.gz YYGNRKKRTMAIIR-YVMONPNESA-N 0 0 247.323 1.914 50 0 BDAARN Cn1cc(C(=O)NCc2ccccc2F)cn1 ZINC000001002029 180634290 /nfs/dbraw/zinc/63/42/90/180634290.db2.gz RHGVMKXGKTXKNM-UHFFFAOYSA-N 0 0 233.246 1.489 50 0 BDAARN Cn1cc(NC(=O)CCc2ccco2)cn1 ZINC000025307105 180657519 /nfs/dbraw/zinc/65/75/19/180657519.db2.gz IILMBTHGWUSSRH-UHFFFAOYSA-N 0 0 219.244 1.584 50 0 BDAARN COc1ccc(Nc2ccc3nnnn3n2)cc1 ZINC000012562511 352191531 /nfs/dbraw/zinc/19/15/31/352191531.db2.gz VTQOLSSWJUYDMU-UHFFFAOYSA-N 0 0 242.242 1.272 50 0 BDAARN C[C@@]1(C(=O)NCc2ncccc2O)C[C@H]1F ZINC000335145881 352390975 /nfs/dbraw/zinc/39/09/75/352390975.db2.gz HMDYQAVNHZSTFI-MWLCHTKSSA-N 0 0 224.235 1.152 50 0 BDAARN Cn1ccnc1CN[C@@H]1CCCC[C@H]1F ZINC000335631036 180748945 /nfs/dbraw/zinc/74/89/45/180748945.db2.gz KGGVFLWZLHEACH-NXEZZACHSA-N 0 0 211.284 1.790 50 0 BDAARN CN(Cc1cnn(C)c1)C(=O)Nc1cccnc1 ZINC000044889886 352478312 /nfs/dbraw/zinc/47/83/12/352478312.db2.gz UQBAXYFMZFDLBZ-UHFFFAOYSA-N 0 0 245.286 1.479 50 0 BDAARN CC(=O)Cn1nc(-c2cccs2)ccc1=O ZINC000044919920 352498366 /nfs/dbraw/zinc/49/83/66/352498366.db2.gz GHQXYQPQZRFTJH-UHFFFAOYSA-N 0 0 234.280 1.561 50 0 BDAARN CCOc1ncccc1CNC(=O)N1CCC1 ZINC000044968888 352520353 /nfs/dbraw/zinc/52/03/53/352520353.db2.gz VZZXHPBMEJLURN-UHFFFAOYSA-N 0 0 235.287 1.396 50 0 BDAARN Cn1cnc2cc([Si](C)(C)C)cnc21 ZINC000169794252 180778001 /nfs/dbraw/zinc/77/80/01/180778001.db2.gz WDQCEVJQYHRSSP-UHFFFAOYSA-N 0 0 205.337 1.514 50 0 BDAARN CC(C)=CCCC1=CC[C@H]2C(=O)N(N)C(=O)[C@H]2C1 ZINC000100745457 187923487 /nfs/dbraw/zinc/92/34/87/187923487.db2.gz LFPHXTMMFVROII-NEPJUHHUSA-N 0 0 248.326 1.928 50 0 biogenic BDAARN CC(=O)N(C)c1ccc2c(c1)nc1n2CCOC1 ZINC000012379324 187932420 /nfs/dbraw/zinc/93/24/20/187932420.db2.gz BLIJHKKDMRAVKC-UHFFFAOYSA-N 0 0 245.282 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Nc1cc(N)[nH+]c(SCc2cccnc2)n1 ZINC000000377495 342685358 /nfs/dbraw/zinc/68/53/58/342685358.db2.gz SEJAIXQJFNKSGT-UHFFFAOYSA-N 0 0 233.300 1.328 50 0 BDAARN CN1C(=O)c2ccccc2[C@]1(O)c1ccccc1 ZINC000000383246 342685616 /nfs/dbraw/zinc/68/56/16/342685616.db2.gz MCPPHIBLBWYFKF-OAHLLOKOSA-N 0 0 239.274 1.966 50 0 BDAARN O=C1OC[C@H]2CCc3ccccc3C(=O)C[C@H]12 ZINC000000401391 342686539 /nfs/dbraw/zinc/68/65/39/342686539.db2.gz SZYNICNRODGOLA-PWSUYJOCSA-N 0 0 230.263 1.995 50 0 BDAARN CC[C@H]1NC(=S)N(c2ccccc2)C1=O ZINC000000403575 342686803 /nfs/dbraw/zinc/68/68/03/342686803.db2.gz HIDHIQVHRMAIHA-SECBINFHSA-N 0 0 220.297 1.686 50 0 BDAARN NNS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000001324237 342699203 /nfs/dbraw/zinc/69/92/03/342699203.db2.gz FKLGJXZMKOGQAF-UHFFFAOYSA-N 0 0 241.099 1.145 50 0 BDAARN O=C1CC[C@@H]2CCCC[C@@]23c2nc[nH]c2CCN13 ZINC000096027941 342699206 /nfs/dbraw/zinc/69/92/06/342699206.db2.gz GBLISLUUELRPAG-HZMBPMFUSA-N 0 0 245.326 1.974 50 0 BDAARN O=C1CC[C@H]2CCCC[C@]23c2nc[nH]c2CCN13 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/nfs/dbraw/zinc/71/47/10/342714710.db2.gz VYERQDNBQPKCCX-UHFFFAOYSA-N 0 0 220.663 1.961 50 0 BDAARN [NH3+][C@H](Cc1ccccc1C(F)(F)F)C(=O)[O-] ZINC000002169782 342716440 /nfs/dbraw/zinc/71/64/40/342716440.db2.gz IOABLDGLYOGEHY-MRVPVSSYSA-N 0 0 233.189 1.660 50 0 BDAARN [NH3+][C@H](Cc1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000002170206 342716725 /nfs/dbraw/zinc/71/67/25/342716725.db2.gz BURBNIPKSRJAIQ-MRVPVSSYSA-N 0 0 233.189 1.660 50 0 BDAARN [NH3+][C@H](C(=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000004202402 342743656 /nfs/dbraw/zinc/74/36/56/342743656.db2.gz SRHNOGZIXICHOU-ZETCQYMHSA-N 0 0 219.162 1.790 50 0 biogenic BDAARN COc1cc(I)ncn1 ZINC000004198800 342743780 /nfs/dbraw/zinc/74/37/80/342743780.db2.gz QDBUDQCGLQIPKI-UHFFFAOYSA-N 0 0 236.012 1.090 50 0 BDAARN O=C([O-])[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000004202928 342744097 /nfs/dbraw/zinc/74/40/97/342744097.db2.gz RLRDUQNUBMAYDS-NSHDSACASA-N 0 0 205.257 1.593 50 0 BDAARN CC(C)(C)c1nn2c(nc(=O)cc2N)s1 ZINC000004300678 342746568 /nfs/dbraw/zinc/74/65/68/342746568.db2.gz DVHPNVIKNJUBAL-UHFFFAOYSA-N 0 0 224.289 1.658 50 0 BDAARN COC(=O)CCC(=O)NCc1ccccc1 ZINC000002497837 342721498 /nfs/dbraw/zinc/72/14/98/342721498.db2.gz PERYWTURIOYMTD-UHFFFAOYSA-N 0 0 221.256 1.256 50 0 BDAARN Nc1c(O)cccc1I ZINC000002512960 342721842 /nfs/dbraw/zinc/72/18/42/342721842.db2.gz VMFLCURUMAEIAO-UHFFFAOYSA-N 0 0 235.024 1.579 50 0 BDAARN [NH3+][C@H](Cc1cc(F)c(F)cc1F)C(=O)[O-] ZINC000002528421 342722961 /nfs/dbraw/zinc/72/29/61/342722961.db2.gz SWJFYJHCOWRRLR-MRVPVSSYSA-N 0 0 219.162 1.058 50 0 BDAARN COC(=O)CCn1nc(C(F)(F)F)cc1C ZINC000002534345 342723143 /nfs/dbraw/zinc/72/31/43/342723143.db2.gz AVDBETHTCFIULH-UHFFFAOYSA-N 0 0 236.193 1.773 50 0 BDAARN COc1cc(-c2nn[nH]n2)ccc1OC(F)F ZINC000002537658 342723391 /nfs/dbraw/zinc/72/33/91/342723391.db2.gz WWIZMOJFJBEXFS-UHFFFAOYSA-N 0 0 242.185 1.477 50 0 BDAARN COC(=O)C(F)(F)C(F)(F)C(F)F ZINC000002565738 342724576 /nfs/dbraw/zinc/72/45/76/342724576.db2.gz GUDSBACGSFZSPH-UHFFFAOYSA-N 0 0 210.073 1.695 50 0 BDAARN Cc1cc(C)nc(-n2cccc2C=O)n1 ZINC000002582740 342725674 /nfs/dbraw/zinc/72/56/74/342725674.db2.gz SGXKCXMAAXVCKC-UHFFFAOYSA-N 0 0 201.229 1.697 50 0 BDAARN Fc1ccc(OCCCn2cncn2)cc1 ZINC000002845367 342727356 /nfs/dbraw/zinc/72/73/56/342727356.db2.gz XXGCWMWHMYGPQN-UHFFFAOYSA-N 0 0 221.235 1.886 50 0 BDAARN CC(C)CNC(=O)C(=O)NC1CCCCC1 ZINC000002901862 342727751 /nfs/dbraw/zinc/72/77/51/342727751.db2.gz MDNGODVBSBXWFD-UHFFFAOYSA-N 0 0 226.320 1.208 50 0 BDAARN Cc1ccc(NC(=O)C(=O)NC2CCCC2)cc1 ZINC000002961578 342728793 /nfs/dbraw/zinc/72/87/93/342728793.db2.gz DJRVKTSDEROBDT-UHFFFAOYSA-N 0 0 246.310 1.992 50 0 BDAARN O=C1CC(c2ccc(Cl)cc2)CC(=O)N1 ZINC000003134061 342730772 /nfs/dbraw/zinc/73/07/72/342730772.db2.gz KOZWYRYCGOBBKD-UHFFFAOYSA-N 0 0 223.659 1.860 50 0 in-vitro BDAARN CCCCC[C@H](C)CNC(=S)NN ZINC000003259278 342731808 /nfs/dbraw/zinc/73/18/08/342731808.db2.gz LKQXRRITGZJATR-QMMMGPOBSA-N 0 0 203.355 1.541 50 0 BDAARN O=C(c1n[nH]c(=O)c2ccccc21)N1CCCC1 ZINC000004625102 342749766 /nfs/dbraw/zinc/74/97/66/342749766.db2.gz ZLJMUSDYMFOGNE-UHFFFAOYSA-N 0 0 243.266 1.159 50 0 BDAARN CC(C)c1ccc([C@]2(C)NC(=O)NC2=O)cc1 ZINC000003407996 342733280 /nfs/dbraw/zinc/73/32/80/342733280.db2.gz OPZJJCAJHFRRSI-ZDUSSCGKSA-N 0 0 232.283 1.865 50 0 BDAARN CCCc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 ZINC000003440463 342733476 /nfs/dbraw/zinc/73/34/76/342733476.db2.gz IOWQZPBYACJJOQ-CYBMUJFWSA-N 0 0 232.283 1.694 50 0 BDAARN Nc1n[nH]c(-c2cccc(Br)c2)n1 ZINC000003723276 342737077 /nfs/dbraw/zinc/73/70/77/342737077.db2.gz KGXKHNJAQOISSJ-UHFFFAOYSA-N 0 0 239.076 1.816 50 0 BDAARN COC(OC)(OC)c1cc2ccccc2c(=O)[nH]1 ZINC000003888436 342739120 /nfs/dbraw/zinc/73/91/20/342739120.db2.gz NQBRJQFNQDAFOV-UHFFFAOYSA-N 0 0 249.266 1.578 50 0 BDAARN CC(C)(C)NS(=O)(=O)c1cccc(N)c1 ZINC000003888677 342739221 /nfs/dbraw/zinc/73/92/21/342739221.db2.gz KLQVFEHOLLUULE-UHFFFAOYSA-N 0 0 228.317 1.346 50 0 BDAARN CCOC(=O)[C@H](C)[C@@H](O)[C@H]1CCOC(C)(C)C1 ZINC000000490320 346859604 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O=C(CCC1CCCC1)NCCn1ccnc1 ZINC000041979384 361898096 /nfs/dbraw/zinc/89/80/96/361898096.db2.gz NABDOKAONZSWFS-UHFFFAOYSA-N 0 0 235.331 1.970 50 0 BDAARN Cc1ccc(N2C(=O)CCC2=O)cc1C ZINC000000406634 342788286 /nfs/dbraw/zinc/78/82/86/342788286.db2.gz YAIBKJFJZUDRAK-UHFFFAOYSA-N 0 0 203.241 1.957 50 0 BDAARN NS(=O)(=O)c1cccc(Cl)c1Cl ZINC000007212834 342790191 /nfs/dbraw/zinc/79/01/91/342790191.db2.gz QJARBNAXWFCCKX-UHFFFAOYSA-N 0 0 226.084 1.641 50 0 BDAARN c1nncn1CN1CCc2ccccc2C1 ZINC000071920505 342796895 /nfs/dbraw/zinc/79/68/95/342796895.db2.gz RLRXKZPFBFIQTH-UHFFFAOYSA-N 0 0 214.272 1.294 50 0 BDAARN CCOc1ccccc1CNc1nnnn1CC ZINC000008340160 342798434 /nfs/dbraw/zinc/79/84/34/342798434.db2.gz DSWZRYAWYONRFV-UHFFFAOYSA-N 0 0 247.302 1.704 50 0 BDAARN [NH3+][C@H](CSc1ncnc2ccccc21)C(=O)[O-] ZINC000032540797 342810915 /nfs/dbraw/zinc/81/09/15/342810915.db2.gz CEGGCNSRTYNAPC-MRVPVSSYSA-N 0 0 249.295 1.134 50 0 BDAARN Cc1onc(C(=O)[O-])c1C[NH+]1CCCC1 ZINC000009355839 342814170 /nfs/dbraw/zinc/81/41/70/342814170.db2.gz ITGPIAXTRPSCJG-UHFFFAOYSA-N 0 0 210.233 1.277 50 0 BDAARN Cc1ccc(C(=O)OCCCC(N)=O)c(C)c1 ZINC000083771996 178442820 /nfs/dbraw/zinc/44/28/20/178442820.db2.gz KCALCGTUXGWVLJ-UHFFFAOYSA-N 0 0 235.283 1.726 50 0 BDAARN CCn1nccc1-c1cnc(CO)c(F)c1 ZINC000630052316 361920965 /nfs/dbraw/zinc/92/09/65/361920965.db2.gz VLFZXARQELPRFC-UHFFFAOYSA-N 0 0 221.235 1.596 50 0 BDAARN O=C([O-])c1ccc(C[NH2+]C[C@H]2CCCO2)o1 ZINC000008729720 342803859 /nfs/dbraw/zinc/80/38/59/342803859.db2.gz MMFLYIAKXIYPOL-MRVPVSSYSA-N 0 0 225.244 1.246 50 0 BDAARN O=C1NCCc2c3cccc4c3n(c21)CCC4 ZINC000044127098 538986923 /nfs/dbraw/zinc/98/69/23/538986923.db2.gz ZHXXJERKTZCTBH-UHFFFAOYSA-N 0 0 226.279 1.873 50 0 BDAARN C[C@H](Cc1ccccc1Cl)NS(C)(=O)=O ZINC000047497542 539003815 /nfs/dbraw/zinc/00/38/15/539003815.db2.gz YGCUXVIPUJFYMU-MRVPVSSYSA-N 0 0 247.747 1.820 50 0 BDAARN O=C1OCCN1CCOc1cccc(F)c1F ZINC000057934122 398295022 /nfs/dbraw/zinc/29/50/22/398295022.db2.gz 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BDAARN O=c1[nH]c2ccccc2c(=O)n1-c1ccccc1 ZINC000012504788 342852748 /nfs/dbraw/zinc/85/27/48/342852748.db2.gz BHQNJNLXFVJFFI-UHFFFAOYSA-N 0 0 238.246 1.679 50 0 BDAARN Cc1cc(C(=O)NCc2ccco2)nn1C ZINC000032611000 342855420 /nfs/dbraw/zinc/85/54/20/342855420.db2.gz RCQDUTYPEVNZTK-UHFFFAOYSA-N 0 0 219.244 1.252 50 0 BDAARN Cc1nn(C)c(C)c1NC(=O)[C@H]1C[C@H]1C ZINC000032675877 342861099 /nfs/dbraw/zinc/86/10/99/342861099.db2.gz YKHYTEYVLMWHMB-MUWHJKNJSA-N 0 0 207.277 1.631 50 0 BDAARN CC[C@@H](C)NC(=O)c1cnn(-c2ccccc2)n1 ZINC000032674514 342861166 /nfs/dbraw/zinc/86/11/66/342861166.db2.gz RIUVCWHTGIGQMX-SNVBAGLBSA-N 0 0 244.298 1.796 50 0 BDAARN CCCC(=O)NCc1ccc2c(c1)OCCO2 ZINC000012976838 342862119 /nfs/dbraw/zinc/86/21/19/342862119.db2.gz IUGYWVZWJPOPCU-UHFFFAOYSA-N 0 0 235.283 1.874 50 0 BDAARN O=C(CCN1C(=O)[C@@H]2C[C@@H]2C1=O)c1ccccc1 ZINC000013400600 342866763 /nfs/dbraw/zinc/86/67/63/342866763.db2.gz WGXNVVAELKLOLK-PHIMTYICSA-N 0 0 243.262 1.264 50 0 BDAARN C[C@H](CO)NC(=O)c1ccc2c(c1)CCCC2 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/nfs/dbraw/zinc/90/69/67/342906967.db2.gz AOQSVYINZVHXNI-UPJWGTAASA-N 0 0 237.299 1.184 50 0 BDAARN Cc1cc(C(=O)Nc2ccc(C)cn2)no1 ZINC000016580340 342912775 /nfs/dbraw/zinc/91/27/75/342912775.db2.gz OZKCFVHNOAKXGH-UHFFFAOYSA-N 0 0 217.228 1.939 50 0 BDAARN Cc1cc(C(=O)N2CCN(C)CC2)c(C)o1 ZINC000016579963 342912806 /nfs/dbraw/zinc/91/28/06/342912806.db2.gz YZZSBTNXRTUOEL-UHFFFAOYSA-N 0 0 222.288 1.284 50 0 BDAARN CC[C@@H](Oc1ccc2c(c1)CCC2)C(N)=O ZINC000016603414 342913192 /nfs/dbraw/zinc/91/31/92/342913192.db2.gz GDVWLFBKNSKBRH-GFCCVEGCSA-N 0 0 219.284 1.818 50 0 BDAARN C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCCC1 ZINC000032907353 342902376 /nfs/dbraw/zinc/90/23/76/342902376.db2.gz CQZDKOOOKDJIHT-VIFPVBQESA-N 0 0 226.320 1.160 50 0 BDAARN CC[C@@H](C)C(=O)Nc1cccc2c1C(=O)NC2=O ZINC000016648552 342913972 /nfs/dbraw/zinc/91/39/72/342913972.db2.gz NQEXPFZICCDYJA-SSDOTTSWSA-N 0 0 246.266 1.555 50 0 BDAARN O=C([O-])[C@H]1CCC[N@@H+]([C@@H]2CCSC2)C1 ZINC000016941872 342917537 /nfs/dbraw/zinc/91/75/37/342917537.db2.gz UMHBBQYDQQXQMQ-DTWKUNHWSA-N 0 0 215.318 1.289 50 0 BDAARN [NH3+]Cc1ccc(-c2nc(C(=O)[O-])cs2)cc1 ZINC000011886305 398338960 /nfs/dbraw/zinc/33/89/60/398338960.db2.gz MAHPBVSPYPFIFJ-UHFFFAOYSA-N 0 0 234.280 1.967 50 0 BDAARN O=C(Nc1nn[nH]n1)[C@H]1C[C@H]1c1cccc(F)c1 ZINC000071796049 398331188 /nfs/dbraw/zinc/33/11/88/398331188.db2.gz FYUNPNXSOPWYEJ-IUCAKERBSA-N 0 0 247.233 1.081 50 0 BDAARN COC(=O)c1ccc(N2CC=CCO2)cc1 ZINC000000346113 398333602 /nfs/dbraw/zinc/33/36/02/398333602.db2.gz QXDPFLLKDNDSJY-UHFFFAOYSA-N 0 0 219.240 1.781 50 0 BDAARN CNc1ccc(C(=O)Nc2ccccc2)nn1 ZINC000050724250 398333801 /nfs/dbraw/zinc/33/38/01/398333801.db2.gz GQYPJUALNWRBFQ-UHFFFAOYSA-N 0 0 228.255 1.771 50 0 BDAARN Cc1ccc(C)c(C(=O)Nc2nc[nH]n2)c1 ZINC000005968005 178467660 /nfs/dbraw/zinc/46/76/60/178467660.db2.gz MOHNYTLUONKOCF-UHFFFAOYSA-N 0 0 216.244 1.674 50 0 BDAARN C[C@H](CCc1ccccc1)NN1CCOCC1 ZINC000019169892 342942998 /nfs/dbraw/zinc/94/29/98/342942998.db2.gz 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CC(C)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000020191756 342975631 /nfs/dbraw/zinc/97/56/31/342975631.db2.gz PJPOAEYHYAYLNW-UHFFFAOYSA-N 0 0 246.354 1.987 50 0 BDAARN COC(=O)CNc1ccc(OC)c(OC)c1 ZINC000020045858 342966973 /nfs/dbraw/zinc/96/69/73/342966973.db2.gz KQIAXHHPYWVMGS-UHFFFAOYSA-N 0 0 225.244 1.289 50 0 BDAARN CN(C)c1ccc(-c2noc(CN)n2)cc1 ZINC000020268655 342979666 /nfs/dbraw/zinc/97/96/66/342979666.db2.gz WCMJODXTHHWMEV-UHFFFAOYSA-N 0 0 218.260 1.261 50 0 BDAARN Cc1ncc(C[NH+]2CCC(C(=O)[O-])CC2)[nH]1 ZINC000020357840 342983543 /nfs/dbraw/zinc/98/35/43/342983543.db2.gz OEUPOGMZAXXMCC-UHFFFAOYSA-N 0 0 223.276 1.015 50 0 BDAARN Cc1c[nH]c(CN(C)C(=O)c2cccn2C)n1 ZINC000020997685 343002055 /nfs/dbraw/zinc/00/20/55/343002055.db2.gz PGWZLHKSXVTRGT-UHFFFAOYSA-N 0 0 232.287 1.329 50 0 BDAARN Cn1ccnc1S[C@H]1CCCCNC1=O ZINC000021323558 343010180 /nfs/dbraw/zinc/01/01/80/343010180.db2.gz YWPMBQILPGKDIK-QMMMGPOBSA-N 0 0 225.317 1.181 50 0 BDAARN Cc1csc(CNC(=O)[C@@H]2C[C@H]2C)n1 ZINC000021482350 343013884 /nfs/dbraw/zinc/01/38/84/343013884.db2.gz DYKPYULYVQEXSI-HTRCEHHLSA-N 0 0 210.302 1.724 50 0 BDAARN O=C([O-])c1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000021520206 343014628 /nfs/dbraw/zinc/01/46/28/343014628.db2.gz KYAKCEFHQBQOIA-UHFFFAOYSA-N 0 0 235.283 1.342 50 0 BDAARN Cc1cccc(NC(=O)c2cnc(C)cn2)n1 ZINC000021894249 343025696 /nfs/dbraw/zinc/02/56/96/343025696.db2.gz JSWXCMDRNCKRIL-UHFFFAOYSA-N 0 0 228.255 1.741 50 0 BDAARN Nc1c(Br)c[nH+]cc1C(=O)[O-] ZINC000021982013 343031559 /nfs/dbraw/zinc/03/15/59/343031559.db2.gz HMWXBQBQGAZHEU-UHFFFAOYSA-N 0 0 217.022 1.125 50 0 BDAARN CCc1ccc(CCC(=O)Nc2nc[nH]n2)cc1 ZINC000023142241 343060129 /nfs/dbraw/zinc/06/01/29/343060129.db2.gz ZWWOCVFKHYDFML-UHFFFAOYSA-N 0 0 244.298 1.938 50 0 BDAARN C[C@@H](O)c1cn(-c2cccc(Cl)c2)nn1 ZINC000072155649 343061895 /nfs/dbraw/zinc/06/18/95/343061895.db2.gz XWLHWPSPDVSVPZ-SSDOTTSWSA-N 0 0 223.663 1.974 50 0 BDAARN CC[C@@H](C)NC(=O)/C=C/c1c(C)nn(C)c1C ZINC000023975732 343068173 /nfs/dbraw/zinc/06/81/73/343068173.db2.gz 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/nfs/dbraw/zinc/10/12/62/188101262.db2.gz YWFQOGZCCCJDIK-SFYZADRCSA-N 0 0 207.229 1.397 50 0 BDAARN CSc1ccc(CNc2nn[nH]n2)cc1 ZINC000004487215 188101492 /nfs/dbraw/zinc/10/14/92/188101492.db2.gz NLLUHCRDLUIECT-UHFFFAOYSA-N 0 0 221.289 1.534 50 0 BDAARN CC(=O)OC[C@@]1(C)CN(c2ccccc2)NC1=O ZINC000004106998 188101503 /nfs/dbraw/zinc/10/15/03/188101503.db2.gz OGBYAZKZKCZBGR-CYBMUJFWSA-N 0 0 248.282 1.107 50 0 BDAARN COc1ccsc1C(=O)NCC(OC)OC ZINC000004109906 188101640 /nfs/dbraw/zinc/10/16/40/188101640.db2.gz SHKUSMYEACSBAI-UHFFFAOYSA-N 0 0 245.300 1.105 50 0 BDAARN CC(=O)OC[C@]1(C)CN(c2ccccc2)NC1=O ZINC000004106997 188101708 /nfs/dbraw/zinc/10/17/08/188101708.db2.gz OGBYAZKZKCZBGR-ZDUSSCGKSA-N 0 0 248.282 1.107 50 0 BDAARN CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000004007339 188102067 /nfs/dbraw/zinc/10/20/67/188102067.db2.gz SEQARRPLSYHGNJ-UHFFFAOYSA-N 0 0 232.283 1.881 50 0 BDAARN Cc1ccc2[nH]c(=NCCCO)[nH]c2c1 ZINC000006065941 188102790 /nfs/dbraw/zinc/10/27/90/188102790.db2.gz 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biogenic BDAARN CCOc1ccc(S(N)(=O)=O)cc1C(C)C ZINC000036948732 188104986 /nfs/dbraw/zinc/10/49/86/188104986.db2.gz SHHNDPMSGIXMCO-UHFFFAOYSA-N 0 0 243.328 1.856 50 0 BDAARN CC(=O)N[C@H](C(=O)NC1CCCC1)C(C)C ZINC000012885193 188105057 /nfs/dbraw/zinc/10/50/57/188105057.db2.gz LEESOMGYFJPEPN-NSHDSACASA-N 0 0 226.320 1.206 50 0 BDAARN COc1cc(CO)cc(OC)c1Br ZINC000016123914 188106457 /nfs/dbraw/zinc/10/64/57/188106457.db2.gz TYICCDYGCBAFCB-UHFFFAOYSA-N 0 0 247.088 1.959 50 0 BDAARN Cc1ccc(NC(=S)NN)c(Cl)c1 ZINC000020471433 188108669 /nfs/dbraw/zinc/10/86/69/188108669.db2.gz TZMVNMPLEGKYCC-UHFFFAOYSA-N 0 0 215.709 1.809 50 0 BDAARN CC(=O)Nc1ccn(Cc2ccccc2)n1 ZINC000028229267 188110523 /nfs/dbraw/zinc/11/05/23/188110523.db2.gz XASMBFUCDPRHTK-UHFFFAOYSA-N 0 0 215.256 1.890 50 0 BDAARN CSc1ccc(C[NH2+][C@H](C)C(=O)[O-])cc1 ZINC000035388794 188111857 /nfs/dbraw/zinc/11/18/57/188111857.db2.gz MWBPELQOBDYQSK-MRVPVSSYSA-N 0 0 225.313 1.971 50 0 BDAARN COc1ccccc1NC(=O)N[C@@H](C)CO ZINC000035200071 188111964 /nfs/dbraw/zinc/11/19/64/188111964.db2.gz MFEBVAADEYBQFY-QMMMGPOBSA-N 0 0 224.260 1.198 50 0 BDAARN C[C@H]1CN(C)CC[C@@H]1[NH+]1CCC(C(=O)[O-])CC1 ZINC000040447962 188118072 /nfs/dbraw/zinc/11/80/72/188118072.db2.gz XLGKQQPFLTVXDD-JQWIXIFHSA-N 0 0 240.347 1.123 50 0 BDAARN Cc1cccc(NC(=S)Nn2cnnc2)c1C ZINC000013518749 188105893 /nfs/dbraw/zinc/10/58/93/188105893.db2.gz DGLKJFBTPQRYSX-UHFFFAOYSA-N 0 0 247.327 1.835 50 0 BDAARN C=CC(=O)N(CC(OC)OC)C1CCCCC1 ZINC000091302244 188144094 /nfs/dbraw/zinc/14/40/94/188144094.db2.gz WTOZETJMPWFUPP-UHFFFAOYSA-N 0 0 241.331 1.953 50 0 BDAARN Cc1cc(Cl)cc(S(N)(=O)=O)c1Cl ZINC000090483926 188144615 /nfs/dbraw/zinc/14/46/15/188144615.db2.gz QBXOOYKBCDDNAW-UHFFFAOYSA-N 0 0 240.111 1.949 50 0 BDAARN COc1cc(Br)cnc1F ZINC000088190249 188144743 /nfs/dbraw/zinc/14/47/43/188144743.db2.gz KWAGWMGOGGVRHV-UHFFFAOYSA-N 0 0 206.014 1.992 50 0 BDAARN Brc1nc2c(s1)CNC2 ZINC000091692877 188145365 /nfs/dbraw/zinc/14/53/65/188145365.db2.gz 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50 0 BDAARN Cc1cc(C)cc(C[C@@H](C)NS(C)(=O)=O)c1 ZINC000076062249 188134801 /nfs/dbraw/zinc/13/48/01/188134801.db2.gz BHUCNDMPSAFPDZ-LLVKDONJSA-N 0 0 241.356 1.784 50 0 BDAARN CC(C)[C@@H]1OCC[C@@H]1CNC(=O)c1ccc[nH]1 ZINC000079018490 188136399 /nfs/dbraw/zinc/13/63/99/188136399.db2.gz QPGILQJIYWCOIU-PWSUYJOCSA-N 0 0 236.315 1.806 50 0 BDAARN COC(=O)C[C@H](C)N1C(=O)c2ccccc2C1=O ZINC000082237899 188137369 /nfs/dbraw/zinc/13/73/69/188137369.db2.gz GQZYOUIAVAAILT-QMMMGPOBSA-N 0 0 247.250 1.234 50 0 BDAARN Ic1ccnc2[nH]cnc21 ZINC000080441592 188137597 /nfs/dbraw/zinc/13/75/97/188137597.db2.gz LBYJLCPQLCSRHZ-UHFFFAOYSA-N 0 0 245.023 1.563 50 0 BDAARN C1=CCC(c2nc(-c3cnccn3)no2)C1 ZINC000084511520 188142930 /nfs/dbraw/zinc/14/29/30/188142930.db2.gz RGLQBXSSCFJKDA-UHFFFAOYSA-N 0 0 214.228 1.960 50 0 BDAARN CCOC(=O)C(=O)N1CCc2ccccc21 ZINC000001794297 188159267 /nfs/dbraw/zinc/15/92/67/188159267.db2.gz FZCVHCVGLRDIDW-UHFFFAOYSA-N 0 0 219.240 1.139 50 0 BDAARN CC(=O)Nc1ccc(N)cc1NC(C)=O ZINC000002576235 188159811 /nfs/dbraw/zinc/15/98/11/188159811.db2.gz VHUMGVTZFIBLPU-UHFFFAOYSA-N 0 0 207.233 1.186 50 0 BDAARN CC(=O)OC(C)(C)C(=O)NCc1ccc(C)cc1 ZINC000170601853 188161543 /nfs/dbraw/zinc/16/15/43/188161543.db2.gz GTPXURYRUMJOKP-UHFFFAOYSA-N 0 0 249.310 1.953 50 0 BDAARN CC(=O)CSc1nnc(NC2CC2)s1 ZINC000008249348 188161687 /nfs/dbraw/zinc/16/16/87/188161687.db2.gz GUEPFIHMNJHWTA-UHFFFAOYSA-N 0 0 229.330 1.794 50 0 BDAARN COCCCCC(=O)N1CCCCO1 ZINC000170603971 188161724 /nfs/dbraw/zinc/16/17/24/188161724.db2.gz TVEUIODRLNQQJG-UHFFFAOYSA-N 0 0 201.266 1.357 50 0 BDAARN O=C1[N-]C(=O)/C(=C\c2ccc(Cl)cc2)N1 ZINC000012341741 188163840 /nfs/dbraw/zinc/16/38/40/188163840.db2.gz NXSHAXRMBPQCIM-VMPITWQZSA-N 0 0 222.631 1.520 50 0 BDAARN CC(=O)N[C@H](C)C(=O)N[C@@H](C)c1ccccc1 ZINC000012920370 188164535 /nfs/dbraw/zinc/16/45/35/188164535.db2.gz GHCYZHDEIPZCAN-VHSXEESVSA-N 0 0 234.299 1.388 50 0 BDAARN COc1cc(Br)c(C)nc1N ZINC000095835573 188147490 /nfs/dbraw/zinc/14/74/90/188147490.db2.gz 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CC(C)N(C)c1nc2ccccn2c(=O)c1C=O ZINC000000332828 383854092 /nfs/dbraw/zinc/85/40/92/383854092.db2.gz WICYUDCFKYOYQS-UHFFFAOYSA-N 0 0 245.282 1.352 50 0 BDAARN Cc1cnnn1S(=O)(=O)c1ccc(C)cc1 ZINC000000349091 383855516 /nfs/dbraw/zinc/85/55/16/383855516.db2.gz VQWZXEHVCUZGMN-UHFFFAOYSA-N 0 0 237.284 1.132 50 0 BDAARN CC(C)(C)OC(=O)N1C[C@@H]2C(=O)C[C@@H]2C1 ZINC000066339688 383857377 /nfs/dbraw/zinc/85/73/77/383857377.db2.gz SSFIFLZYPGAHGB-SFYZADRCSA-N 0 0 211.261 1.442 50 0 BDAARN CN(Cc1ccccc1)C(=S)NC(=O)C1CC1 ZINC000000359044 383859805 /nfs/dbraw/zinc/85/98/05/383859805.db2.gz DCLKFPFUQKDMSH-UHFFFAOYSA-N 0 0 248.351 1.930 50 0 BDAARN COC(=O)c1c(C)c([C@@H](O)OC)sc1N ZINC000000381916 383861521 /nfs/dbraw/zinc/86/15/21/383861521.db2.gz SXRRVBAHUXYWON-VIFPVBQESA-N 0 0 231.273 1.063 50 0 BDAARN O=S(=O)(NC1CC1)c1ccc(Cl)cc1 ZINC000000382032 383861781 /nfs/dbraw/zinc/86/17/81/383861781.db2.gz BAOROYZLWUOHLF-UHFFFAOYSA-N 0 0 231.704 1.781 50 0 BDAARN C[C@@H]1c2cccn2CCN1CCn1cccn1 ZINC000066411526 383862068 /nfs/dbraw/zinc/86/20/68/383862068.db2.gz KYJJSMBRTZRUCF-GFCCVEGCSA-N 0 0 230.315 1.761 50 0 BDAARN Cc1csc2nc(=O)c3cccnc3n12 ZINC000000382819 383862421 /nfs/dbraw/zinc/86/24/21/383862421.db2.gz LGZYRLUJRMFDNL-UHFFFAOYSA-N 0 0 217.253 1.613 50 0 BDAARN c1cnc2c(c1)Nc1nc3nonc3nc1N2 ZINC000000170524 383865527 /nfs/dbraw/zinc/86/55/27/383865527.db2.gz MXTWCUBHOUFFRM-UHFFFAOYSA-N 0 0 227.187 1.208 50 0 BDAARN Cn1nnc(NC(=O)c2cc3ccccc3o2)n1 ZINC000000530318 383874153 /nfs/dbraw/zinc/87/41/53/383874153.db2.gz JOQMOMDHTFJRAC-UHFFFAOYSA-N 0 0 243.226 1.209 50 0 BDAARN CNS(=O)(=O)c1ccc(SC)cc1 ZINC000000571875 383874859 /nfs/dbraw/zinc/87/48/59/383874859.db2.gz IVWUYMKBMRPNDY-UHFFFAOYSA-N 0 0 217.315 1.317 50 0 BDAARN CC(=O)N[C@@H]1c2cc(C)ccc2N(C(C)C)C1=O ZINC000000540822 383875361 /nfs/dbraw/zinc/87/53/61/383875361.db2.gz OXRYHKZRAIBSDF-CYBMUJFWSA-N 0 0 246.310 1.927 50 0 BDAARN COC(=O)c1c(C)[nH]nc1-c1cc(C)on1 ZINC000000122318 383829201 /nfs/dbraw/zinc/82/92/01/383829201.db2.gz 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/nfs/dbraw/zinc/99/44/84/383994484.db2.gz VMYTWOCAXFQNBW-KOLCDFICSA-N 0 0 219.288 1.814 50 0 BDAARN CC(=O)N[C@H](Cc1ccccc1)C(C)=O ZINC000003069075 383995160 /nfs/dbraw/zinc/99/51/60/383995160.db2.gz SJAVOHKJNGHDEC-GFCCVEGCSA-N 0 0 205.257 1.323 50 0 BDAARN CC(=O)c1ccccc1NS(C)(=O)=O ZINC000003128522 383998660 /nfs/dbraw/zinc/99/86/60/383998660.db2.gz LBGKSJBYJPWYPE-UHFFFAOYSA-N 0 0 213.258 1.261 50 0 BDAARN CCC[C@H](C(C)=O)n1nc(C)ccc1=O ZINC000071773397 383999801 /nfs/dbraw/zinc/99/98/01/383999801.db2.gz AIYOWRCRUHEWTJ-SNVBAGLBSA-N 0 0 208.261 1.482 50 0 BDAARN COC(=O)C(C(F)(F)F)C(F)(F)F ZINC000002040737 383947350 /nfs/dbraw/zinc/94/73/50/383947350.db2.gz JGGBVFLRNNDHCM-UHFFFAOYSA-N 0 0 210.073 1.900 50 0 BDAARN OCC[NH2+]CCOc1ccc(Cl)cc1 ZINC000002388696 383961941 /nfs/dbraw/zinc/96/19/41/383961941.db2.gz BUKVPWXVYQWHAC-UHFFFAOYSA-N 0 0 215.680 1.301 50 0 BDAARN CCCn1ncc([C@H]2NCCc3nc[nH]c32)c1C ZINC000067955296 383963760 /nfs/dbraw/zinc/96/37/60/383963760.db2.gz 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384041175 /nfs/dbraw/zinc/04/11/75/384041175.db2.gz WAZONHHQEKQOTI-UHFFFAOYSA-N 0 0 239.296 1.982 50 0 BDAARN CC(=O)[C@H]1O[C@H]2C=C3C=CCCC3=C[C@@H]2O1 ZINC000004127844 384042388 /nfs/dbraw/zinc/04/23/88/384042388.db2.gz HSIWLWPKDLHUSM-AVGNSLFASA-N 0 0 218.252 1.902 50 0 BDAARN COc1c(NC(C)=O)ccc(F)c1F ZINC000038537125 384086754 /nfs/dbraw/zinc/08/67/54/384086754.db2.gz CJLCHARFRZFTNX-UHFFFAOYSA-N 0 0 201.172 1.932 50 0 BDAARN COC(=O)c1cc(-c2nccs2)on1 ZINC000090513800 384056028 /nfs/dbraw/zinc/05/60/28/384056028.db2.gz OJDXFHLYVJEQMK-UHFFFAOYSA-N 0 0 210.214 1.585 50 0 BDAARN COC(=O)c1cc(-c2cccs2)[nH]n1 ZINC000004338869 384056820 /nfs/dbraw/zinc/05/68/20/384056820.db2.gz WMQVLEDMXRRMMZ-UHFFFAOYSA-N 0 0 208.242 1.925 50 0 BDAARN COC(=O)c1cc2nc(C)oc2c(N)c1 ZINC000004344122 384058235 /nfs/dbraw/zinc/05/82/35/384058235.db2.gz UAQZTKLRMZVVOS-UHFFFAOYSA-N 0 0 206.201 1.505 50 0 BDAARN Cc1c(F)cccc1NCc1cnnn1C ZINC000158625845 384065594 /nfs/dbraw/zinc/06/55/94/384065594.db2.gz 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344102114 /nfs/dbraw/zinc/10/21/14/344102114.db2.gz DPLFJZBRGXYTLW-UHFFFAOYSA-N 0 0 234.255 1.928 50 0 BDAARN C=CC(=O)N1CCC(c2cnn(CC)c2)CC1 ZINC000585140801 344172263 /nfs/dbraw/zinc/17/22/63/344172263.db2.gz VIOKTHNGEHIBMR-UHFFFAOYSA-N 0 0 233.315 1.795 50 0 BDAARN C[C@H](CO)[NH2+]Cc1cnc(-c2cccnc2)s1 ZINC000080331474 344127103 /nfs/dbraw/zinc/12/71/03/344127103.db2.gz NMGFOPBYBIPBNN-SECBINFHSA-N 0 0 249.339 1.676 50 0 BDAARN O=C1CNC(=S)Nc2cc(Cl)ccc2O1 ZINC000004745333 344156330 /nfs/dbraw/zinc/15/63/30/344156330.db2.gz ORYBLDYNOFWKOW-UHFFFAOYSA-N 0 0 242.687 1.545 50 0 BDAARN CN1C(=O)O[C@](C)(c2ccccc2)[C@]1(C)O ZINC000004776599 344219598 /nfs/dbraw/zinc/21/95/98/344219598.db2.gz ZXMCZXMDVUYGRY-NEPJUHHUSA-N 0 0 221.256 1.692 50 0 BDAARN Cc1ccc(CSc2nnnn2C)cc1 ZINC000000883705 178646116 /nfs/dbraw/zinc/64/61/16/178646116.db2.gz AZVPFDQJBPONJY-UHFFFAOYSA-N 0 0 220.301 1.811 50 0 BDAARN Cc1ccc(Cc2nnn(CCCF)n2)cc1 ZINC000170606285 178655910 /nfs/dbraw/zinc/65/59/10/178655910.db2.gz 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1.388 50 0 BDAARN CC(=O)SC1CN(C(=O)OC(C)(C)C)C1 ZINC000115885371 344718964 /nfs/dbraw/zinc/71/89/64/344718964.db2.gz NCTWTOSRADIIRF-UHFFFAOYSA-N 0 0 231.317 1.885 50 0 BDAARN CNC(=O)NC(=O)[C@H](C)SC1CCCC1 ZINC000004877372 344758142 /nfs/dbraw/zinc/75/81/42/344758142.db2.gz PGXJYIKXRDDILR-ZETCQYMHSA-N 0 0 230.333 1.506 50 0 BDAARN Cc1ccc(N)cc1S(=O)(=O)NC1CC1 ZINC000011736977 178709553 /nfs/dbraw/zinc/70/95/53/178709553.db2.gz FOVLPSAHCZYAEB-UHFFFAOYSA-N 0 0 226.301 1.018 50 0 BDAARN CN(C(=O)c1cccc(N)c1)c1ccncc1 ZINC000234241347 537862846 /nfs/dbraw/zinc/86/28/46/537862846.db2.gz GRZWPSXXNRAAJV-UHFFFAOYSA-N 0 0 227.267 1.940 50 0 BDAARN CN(Cc1ccsc1)C(=O)c1ccc[nH]c1=O ZINC000032819205 537864090 /nfs/dbraw/zinc/86/40/90/537864090.db2.gz MXZMGFJXJCBMBF-UHFFFAOYSA-N 0 0 248.307 1.709 50 0 BDAARN CC[C@@H]1C(=O)CCN1C(=O)OC(C)(C)C ZINC000082371685 344848664 /nfs/dbraw/zinc/84/86/64/344848664.db2.gz KOGHTCGZWGNIHU-MRVPVSSYSA-N 0 0 213.277 1.975 50 0 BDAARN Cc1ccc(NC(=O)c2nnsc2N)cc1 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BDAARN Cc1ccc(S(=O)(=O)/C=C/CO)cc1 ZINC000002074665 383950052 /nfs/dbraw/zinc/95/00/52/383950052.db2.gz AYZRKHJQRPFEKB-KRXBUXKQSA-N 0 0 212.270 1.275 50 0 BDAARN C[NH2+][C@@H](C(=O)[O-])c1c(F)cccc1F ZINC000037180925 383953099 /nfs/dbraw/zinc/95/30/99/383953099.db2.gz NYAGSXGFFKMQOZ-MRVPVSSYSA-N 0 0 201.172 1.310 50 0 biogenic BDAARN Cn1c(Br)cnc1Br ZINC000002382642 383959110 /nfs/dbraw/zinc/95/91/10/383959110.db2.gz WVCRXJDDBGDCTA-UHFFFAOYSA-N 0 0 239.898 1.945 50 0 BDAARN [NH3+][C@@H](Cc1ccccc1Br)C(=O)[O-] ZINC000002504998 383966298 /nfs/dbraw/zinc/96/62/98/383966298.db2.gz JFVLNTLXEZDFHW-QMMMGPOBSA-N 0 0 244.088 1.404 50 0 in-vitro BDAARN Cn1nc(OCCOc2ccccc2)ccc1=O ZINC000002482547 383966613 /nfs/dbraw/zinc/96/66/13/383966613.db2.gz HKPGLSSBPGHCCO-UHFFFAOYSA-N 0 0 246.266 1.238 50 0 BDAARN O=Cc1sc(N2CCOCC2)nc1Cl ZINC000002507510 383967627 /nfs/dbraw/zinc/96/76/27/383967627.db2.gz PXXGEJVHSHQARO-UHFFFAOYSA-N 0 0 232.692 1.446 50 0 in-vitro BDAARN FC[C@@H]1CN(Cc2ccsc2)CCO1 ZINC000334866114 383968226 /nfs/dbraw/zinc/96/82/26/383968226.db2.gz WUJKFIJGLZMRMX-SNVBAGLBSA-N 0 0 215.293 1.918 50 0 BDAARN O=Cc1ccc(Cc2ccc(C=O)[nH]2)[nH]1 ZINC000002518800 383969111 /nfs/dbraw/zinc/96/91/11/383969111.db2.gz JNHUASRLPMYMFD-UHFFFAOYSA-N 0 0 202.213 1.559 50 0 BDAARN Cc1cc(C(=O)N2CCOC3(CCCC3)C2)[nH]n1 ZINC000089568623 383976136 /nfs/dbraw/zinc/97/61/36/383976136.db2.gz JUZLUQONPNSIDJ-UHFFFAOYSA-N 0 0 249.314 1.503 50 0 BDAARN CC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 ZINC000002565614 383976726 /nfs/dbraw/zinc/97/67/26/383976726.db2.gz LJSHGNALHZTWHB-JTQLQIEISA-N 0 0 243.328 1.044 50 0 BDAARN C[C@@H](CO)Nc1nccc(C(F)(F)F)n1 ZINC000071893735 384022991 /nfs/dbraw/zinc/02/29/91/384022991.db2.gz DRNSETLVLHSLRC-YFKPBYRVSA-N 0 0 221.182 1.288 50 0 BDAARN C[NH+](C)CCn1c(=O)c2ccccc2[n-]c1=S ZINC000003394869 384009801 /nfs/dbraw/zinc/00/98/01/384009801.db2.gz GQCRCQLETCLZLO-UHFFFAOYSA-N 0 0 249.339 1.247 50 0 BDAARN C[C@@H](Nc1cnccn1)C(=O)NC(C)(C)C ZINC000113924911 384013248 /nfs/dbraw/zinc/01/32/48/384013248.db2.gz HYSDSVZZNLKUTH-MRVPVSSYSA-N 0 0 222.292 1.192 50 0 BDAARN Cc1nc(N2CC[C@H](O)C2)cc(C(F)(F)F)n1 ZINC000407947284 384043220 /nfs/dbraw/zinc/04/32/20/384043220.db2.gz MUDUTQOAOGJJMK-ZETCQYMHSA-N 0 0 247.220 1.375 50 0 BDAARN COC(=O)c1ccc(C[C@@H]2CCCC2=O)o1 ZINC000000315009 384045071 /nfs/dbraw/zinc/04/50/71/384045071.db2.gz PLTMWDJLYFXKEE-QMMMGPOBSA-N 0 0 222.240 1.978 50 0 biogenic BDAARN CCN(CCO)c1c(N)cccc1Cl ZINC000037897171 384035755 /nfs/dbraw/zinc/03/57/55/384035755.db2.gz RBZJDPYFRMMNNJ-UHFFFAOYSA-N 0 0 214.696 1.741 50 0 BDAARN COC(=O)c1ccc(-n2ccnc2C)cc1 ZINC000004024825 384037273 /nfs/dbraw/zinc/03/72/73/384037273.db2.gz TYVOPBFKHBLUTR-UHFFFAOYSA-N 0 0 216.240 1.967 50 0 BDAARN COC(=O)c1c[n-]c2ccccc2c1=O ZINC000004962600 384092170 /nfs/dbraw/zinc/09/21/70/384092170.db2.gz VFKCZUXTGSMROI-UHFFFAOYSA-N 0 0 203.197 1.315 50 0 BDAARN CCOC(=O)/C=C\[C@@H]1COC(C)(C)O1 ZINC000004521612 384064087 /nfs/dbraw/zinc/06/40/87/384064087.db2.gz GZVXALXOWVXZLH-RPSMYOMKSA-N 0 0 200.234 1.257 50 0 BDAARN CNS(=O)(=O)c1ccc(OC(C)C)cc1 ZINC000077343820 384067455 /nfs/dbraw/zinc/06/74/55/384067455.db2.gz YJJVTGARGZWUHR-UHFFFAOYSA-N 0 0 229.301 1.382 50 0 BDAARN CC(=O)N1C[C@H](C)C(=O)Nc2ccccc21 ZINC000000084284 384079599 /nfs/dbraw/zinc/07/95/99/384079599.db2.gz SWNSVADMLMQOJW-QMMMGPOBSA-N 0 0 218.256 1.628 50 0 BDAARN Cc1nc(N)nc2c1C(=O)C[C@H](c1ccco1)C2 ZINC000004741320 384080324 /nfs/dbraw/zinc/08/03/24/384080324.db2.gz AKADFNRUSQLTHY-MRVPVSSYSA-N 0 0 243.266 1.873 50 0 BDAARN CC(=O)c1cccc(N2CCOC2=O)c1 ZINC000038342459 384080857 /nfs/dbraw/zinc/08/08/57/384080857.db2.gz VMYSEPFZMXONLL-UHFFFAOYSA-N 0 0 205.213 1.846 50 0 BDAARN O=C(NC[C@@H]1CCCO1)OCC(F)(F)F ZINC000038342081 384081202 /nfs/dbraw/zinc/08/12/02/384081202.db2.gz UDQZHVIQWBZFCA-LURJTMIESA-N 0 0 227.182 1.454 50 0 BDAARN CCCNc1ccc(C(=O)OC)cc1N ZINC000039087038 384101026 /nfs/dbraw/zinc/10/10/26/384101026.db2.gz ICPJPXAGTCJEDK-UHFFFAOYSA-N 0 0 208.261 1.877 50 0 BDAARN [NH3+]C[C@@H](C(=O)[O-])c1cccc2ccccc21 ZINC000039118866 384106710 /nfs/dbraw/zinc/10/67/10/384106710.db2.gz ZWJNCOMXRFGWCT-GFCCVEGCSA-N 0 0 215.252 1.967 50 0 BDAARN Fc1ccccc1OCCn1ccnn1 ZINC000128034107 384107151 /nfs/dbraw/zinc/10/71/51/384107151.db2.gz VLQOJWOFYGYBHF-UHFFFAOYSA-N 0 0 207.208 1.496 50 0 BDAARN CCCCOC(=O)[C@@H](O)C(F)(F)F ZINC000091251954 384108243 /nfs/dbraw/zinc/10/82/43/384108243.db2.gz GGJCELATQDWCKB-RXMQYKEDSA-N 0 0 200.156 1.253 50 0 BDAARN COC(=O)Cc1cccc(Br)n1 ZINC000091241702 384108959 /nfs/dbraw/zinc/10/89/59/384108959.db2.gz KSTQSTLAWKUGMF-UHFFFAOYSA-N 0 0 230.061 1.560 50 0 BDAARN COc1ccc([C@H]2CC(=O)NCCS2)cc1 ZINC000039251770 384110932 /nfs/dbraw/zinc/11/09/32/384110932.db2.gz GVYWKFZAQBPVIC-LLVKDONJSA-N 0 0 237.324 1.989 50 0 BDAARN COC(=O)c1cccc2c1OC(F)(F)O2 ZINC000091252166 384112413 /nfs/dbraw/zinc/11/24/13/384112413.db2.gz YOFVVETULGVRHY-UHFFFAOYSA-N 0 0 216.139 1.795 50 0 BDAARN CC(C)(C)OC(=O)N1C[C@@H]2COC[C@H](C1)C2=O ZINC000091304579 384118614 /nfs/dbraw/zinc/11/86/14/384118614.db2.gz OXYRVQNWGGZUFS-DTORHVGOSA-N 0 0 241.287 1.069 50 0 BDAARN CC(C)(C)OC(=O)N1CCC2(CC(=O)C2)C1 ZINC000091302550 384115919 /nfs/dbraw/zinc/11/59/19/384115919.db2.gz WQPZESPYNGQLQA-UHFFFAOYSA-N 0 0 225.288 1.977 50 0 BDAARN COC(=O)[C@](O)(c1ccccc1)C(C)C ZINC000039619006 384116547 /nfs/dbraw/zinc/11/65/47/384116547.db2.gz MXJVHJNZKMJCMC-GFCCVEGCSA-N 0 0 208.257 1.703 50 0 BDAARN CNC(=O)NCCc1ncc(C)n1C1CCC1 ZINC000257194641 384137066 /nfs/dbraw/zinc/13/70/66/384137066.db2.gz ULDHKSVBKJDCDA-UHFFFAOYSA-N 0 0 236.319 1.388 50 0 BDAARN Cc1nc(I)ccc1O ZINC000071254785 384153932 /nfs/dbraw/zinc/15/39/32/384153932.db2.gz KJIFHCTXFFMUIH-UHFFFAOYSA-N 0 0 235.024 1.700 50 0 BDAARN C[C@@H](NC(=O)C1=NCCN1)c1ccc(F)cc1 ZINC000040456266 384154820 /nfs/dbraw/zinc/15/48/20/384154820.db2.gz NVBZWKUDZLACLZ-MRVPVSSYSA-N 0 0 235.262 1.005 50 0 BDAARN COC(=O)c1nc(OC)ncc1Br ZINC000091692108 384139109 /nfs/dbraw/zinc/13/91/09/384139109.db2.gz SSCVAIBESXHRRL-UHFFFAOYSA-N 0 0 247.048 1.034 50 0 BDAARN O=C1Nc2ccccc2[C@@]12OCCS2 ZINC000000365933 384140204 /nfs/dbraw/zinc/14/02/04/384140204.db2.gz ZIBIJMUZBVWSHR-JTQLQIEISA-N 0 0 207.254 1.555 50 0 BDAARN Cc1ccc([C@H]2COCCN2C(=O)N(C)C)o1 ZINC000116865095 384157725 /nfs/dbraw/zinc/15/77/25/384157725.db2.gz HUJYDCOWAZEVSW-SNVBAGLBSA-N 0 0 238.287 1.643 50 0 BDAARN Cn1nnc2cc(NC(=O)NC3CC3)ccc21 ZINC000004695351 384172204 /nfs/dbraw/zinc/17/22/04/384172204.db2.gz QQKBRLSUDYPAJT-UHFFFAOYSA-N 0 0 231.259 1.252 50 0 BDAARN O=C(c1n[nH]c2ccccc21)N1CCCO1 ZINC000097370235 384172744 /nfs/dbraw/zinc/17/27/44/384172744.db2.gz TUFRQQQIIOQHAL-UHFFFAOYSA-N 0 0 217.228 1.340 50 0 BDAARN CSc1ccccc1-c1nccn1CC(N)=O ZINC000071575174 384171201 /nfs/dbraw/zinc/17/12/01/384171201.db2.gz LVISQAQPILHYOG-UHFFFAOYSA-N 0 0 247.323 1.757 50 0 BDAARN c1cn(CCc2cccnc2)c(-c2c[nH]cn2)n1 ZINC000071750917 384176841 /nfs/dbraw/zinc/17/68/41/384176841.db2.gz OREBCVBRQUQVJR-UHFFFAOYSA-N 0 0 239.282 1.911 50 0 BDAARN Cc1cc(=O)cc(C)n1NC(=O)c1ccccc1 ZINC000071774311 384178309 /nfs/dbraw/zinc/17/83/09/384178309.db2.gz CMTACUUHNCBUHX-UHFFFAOYSA-N 0 0 242.278 1.849 50 0 BDAARN C=C(OCC)c1ccc(NC(C)=O)nn1 ZINC000071864447 384183831 /nfs/dbraw/zinc/18/38/31/384183831.db2.gz IZCSULITWKKWJR-UHFFFAOYSA-N 0 0 207.233 1.442 50 0 BDAARN COc1sc2c(c(=O)c1N)CCCC2 ZINC000004727455 384202051 /nfs/dbraw/zinc/20/20/51/384202051.db2.gz DSGMTKHOYZNIQF-UHFFFAOYSA-N 0 0 211.286 1.578 50 0 BDAARN COC(=O)c1ccc2[nH]c(C)cc(=O)c2c1 ZINC000008578929 384204253 /nfs/dbraw/zinc/20/42/53/384204253.db2.gz CYEOHPNHZLBIFV-UHFFFAOYSA-N 0 0 217.224 1.623 50 0 BDAARN Nc1cc(Br)cc2c[nH]nc21 ZINC000072267048 384204184 /nfs/dbraw/zinc/20/41/84/384204184.db2.gz ZFKUWCXXSFKAGI-UHFFFAOYSA-N 0 0 212.050 1.908 50 0 BDAARN NCc1nc(-c2ccc(F)cc2F)no1 ZINC000072324023 384208238 /nfs/dbraw/zinc/20/82/38/384208238.db2.gz HYDQLTPVCKGXGS-UHFFFAOYSA-N 0 0 211.171 1.474 50 0 BDAARN COC(=O)c1cc(N)c(O)c(Br)c1 ZINC000072319837 384205368 /nfs/dbraw/zinc/20/53/68/384205368.db2.gz GNQMYGQWBUNZBZ-UHFFFAOYSA-N 0 0 246.060 1.524 50 0 BDAARN CC(=O)N1CCC(c2nccnc2Cl)CC1 ZINC000072343896 384207245 /nfs/dbraw/zinc/20/72/45/384207245.db2.gz MYISSUVLGOLELT-UHFFFAOYSA-N 0 0 239.706 1.856 50 0 BDAARN O=C(Nc1cnccn1)[C@H]1COc2ccccc21 ZINC000097379902 384192001 /nfs/dbraw/zinc/19/20/01/384192001.db2.gz FXFIBQDSQUBIDZ-JTQLQIEISA-N 0 0 241.250 1.591 50 0 BDAARN COC(=O)c1ccn(CC(F)(F)F)n1 ZINC000072209484 384199453 /nfs/dbraw/zinc/19/94/53/384199453.db2.gz XPWPOUHSKSLGLJ-UHFFFAOYSA-N 0 0 208.139 1.232 50 0 BDAARN CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)CO2)C1 ZINC000072194287 384200576 /nfs/dbraw/zinc/20/05/76/384200576.db2.gz PBIPOVUIKARFCM-GFCCVEGCSA-N 0 0 241.287 1.355 50 0 BDAARN C[C@@H](CO)NC(=O)c1ccc(-c2cnco2)cc1 ZINC000097513231 384230229 /nfs/dbraw/zinc/23/02/29/384230229.db2.gz CVWPNTAMDVRCCZ-VIFPVBQESA-N 0 0 246.266 1.452 50 0 BDAARN c1ccc(CNc2ncnc3c2CCC3)nc1 ZINC000061276648 384231082 /nfs/dbraw/zinc/23/10/82/384231082.db2.gz YTPQWVKYOGDMTB-UHFFFAOYSA-N 0 0 226.283 1.972 50 0 BDAARN COc1ncc(N)cc1Br ZINC000008698190 384208948 /nfs/dbraw/zinc/20/89/48/384208948.db2.gz YWYVVGOHQBANQI-UHFFFAOYSA-N 0 0 203.039 1.435 50 0 in-vitro BDAARN C[C@]1(O)CCN(C(=O)OCc2ccccc2)C1 ZINC000082046718 384216817 /nfs/dbraw/zinc/21/68/17/384216817.db2.gz NNPKZONNGQHEFW-ZDUSSCGKSA-N 0 0 235.283 1.780 50 0 BDAARN S=C1N=NC(c2ccc3c(c2)OCCO3)O1 ZINC000009286949 384240666 /nfs/dbraw/zinc/24/06/66/384240666.db2.gz MSDYPZUCHJLKDK-UHFFFAOYSA-N 0 0 236.252 1.797 50 0 BDAARN CC[C@@H](C(=O)[O-])[N@@H+]1CCS[C@H](CC)C1 ZINC000133103803 384224273 /nfs/dbraw/zinc/22/42/73/384224273.db2.gz KGVZXFTYNAAENY-BDAKNGLRSA-N 0 0 217.334 1.677 50 0 BDAARN CC[C@@H](C(=O)[O-])[N@@H+]1CCS[C@@H](CC)C1 ZINC000133103993 384224683 /nfs/dbraw/zinc/22/46/83/384224683.db2.gz KGVZXFTYNAAENY-IUCAKERBSA-N 0 0 217.334 1.677 50 0 BDAARN CS[C@@H](C)C(=O)Nc1ccncc1F ZINC000132409947 384228746 /nfs/dbraw/zinc/22/87/46/384228746.db2.gz NIYPFJMHZHBAEC-LURJTMIESA-N 0 0 214.265 1.911 50 0 BDAARN COC(=O)c1ccc2nn(C(C)=O)cc2c1 ZINC000042784452 384244204 /nfs/dbraw/zinc/24/42/04/384244204.db2.gz VVCNSHDJIHXSTC-UHFFFAOYSA-N 0 0 218.212 1.483 50 0 BDAARN O=C(CCn1cccc1)Nc1ncc[nH]1 ZINC000409413120 384270013 /nfs/dbraw/zinc/27/00/13/384270013.db2.gz CYBJHGNQCDQMIS-UHFFFAOYSA-N 0 0 204.233 1.240 50 0 BDAARN Cc1c(CNC(=O)[C@H]2CC2(C)C)cnn1C ZINC000119436541 384273221 /nfs/dbraw/zinc/27/32/21/384273221.db2.gz SRJDFKMZAXPBCH-SNVBAGLBSA-N 0 0 221.304 1.391 50 0 BDAARN O=C(/C=C/c1ccco1)NC1=NCCS1 ZINC000012341472 384309103 /nfs/dbraw/zinc/30/91/03/384309103.db2.gz BBEAIGJIRKWZLO-ONEGZZNKSA-N 0 0 222.269 1.512 50 0 BDAARN Cc1cncc(NC(=O)[C@@H]2CC2(F)F)c1 ZINC000295099267 384311380 /nfs/dbraw/zinc/31/13/80/384311380.db2.gz YSCFTSRGUDNSEX-QMMMGPOBSA-N 0 0 212.199 1.984 50 0 BDAARN COC(=O)c1cc(Br)cn1C ZINC000012336293 384311934 /nfs/dbraw/zinc/31/19/34/384311934.db2.gz XYZFZMSLKMPMGW-UHFFFAOYSA-N 0 0 218.050 1.574 50 0 BDAARN Cc1cc(C(=O)c2ccccc2)n(C)n1 ZINC000044125347 384313793 /nfs/dbraw/zinc/31/37/93/384313793.db2.gz 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/nfs/dbraw/zinc/05/83/42/175058342.db2.gz BXMIARXKTDSKLO-UHFFFAOYSA-N 0 0 211.236 1.973 50 0 BDAARN COc1ccc(C(=O)NCC2CC2)c(O)c1 ZINC000019837615 175059405 /nfs/dbraw/zinc/05/94/05/175059405.db2.gz JQWDJMQOUFYTGH-UHFFFAOYSA-N 0 0 221.256 1.541 50 0 BDAARN COc1ccc(C(=O)NCc2nc(C)no2)cc1 ZINC000044454795 175061262 /nfs/dbraw/zinc/06/12/62/175061262.db2.gz FJZUOJBYHPJNBC-UHFFFAOYSA-N 0 0 247.254 1.317 50 0 BDAARN COc1ccc(C(=O)OC(C)C)cc1N ZINC000020155858 175065749 /nfs/dbraw/zinc/06/57/49/175065749.db2.gz WZSCVHIURPJPFK-UHFFFAOYSA-N 0 0 209.245 1.843 50 0 biogenic BDAARN COc1ccc(C(C)=O)c(OC)c1OC ZINC000000056494 175067600 /nfs/dbraw/zinc/06/76/00/175067600.db2.gz PKNAATJMQOUREZ-UHFFFAOYSA-N 0 0 210.229 1.915 50 0 BDAARN COc1ccc(C(N)=O)cc1OC(F)(F)F ZINC000091252288 175070203 /nfs/dbraw/zinc/07/02/03/175070203.db2.gz KPKXSMLYKGJWAH-UHFFFAOYSA-N 0 0 235.161 1.693 50 0 BDAARN COc1ccc(C)cc1S(=O)(=O)NC(C)C ZINC000000583241 175079217 /nfs/dbraw/zinc/07/92/17/175079217.db2.gz 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COc1ccc(NC(=O)c2ccncc2)cn1 ZINC000009379090 175147469 /nfs/dbraw/zinc/14/74/69/175147469.db2.gz IQZBSOABMMIATF-UHFFFAOYSA-N 0 0 229.239 1.738 50 0 BDAARN COc1ccc(NC(=O)c2cccnn2)cc1 ZINC000004722178 175147607 /nfs/dbraw/zinc/14/76/07/175147607.db2.gz XMRCTELTIZLMOH-UHFFFAOYSA-N 0 0 229.239 1.738 50 0 BDAARN COc1ccc(N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000003866521 175155572 /nfs/dbraw/zinc/15/55/72/175155572.db2.gz JWARIOINZRSQPD-JTQLQIEISA-N 0 0 241.312 1.294 50 0 BDAARN COc1ccc(OCc2nc(C)cc(=O)[nH]2)cc1 ZINC000032951423 175173207 /nfs/dbraw/zinc/17/32/07/175173207.db2.gz PQBYWFOUKUBYIE-UHFFFAOYSA-N 0 0 246.266 1.666 50 0 BDAARN COc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1OC ZINC000000031180 175179478 /nfs/dbraw/zinc/17/94/78/175179478.db2.gz FGCXSFRGPCUBPW-QMMMGPOBSA-N 0 0 225.244 1.178 50 0 biogenic BDAARN COc1ccc([C@@H]2SCC(=O)N2C)cc1 ZINC000000193200 175185923 /nfs/dbraw/zinc/18/59/23/175185923.db2.gz PURQVLJNJNMXCK-NSHDSACASA-N 0 0 223.297 1.899 50 0 BDAARN COc1ccc([C@H](C)NC=O)c(OC)c1 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LJWVQPCPHZIPOK-UHFFFAOYSA-N 0 0 209.293 1.416 50 0 BDAARN CCCNC(=O)c1[nH]nc2ccccc21 ZINC000012519513 169253596 /nfs/dbraw/zinc/25/35/96/169253596.db2.gz GDMWNGKRPHLZET-UHFFFAOYSA-N 0 0 203.245 1.703 50 0 BDAARN CCCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000008234490 169243448 /nfs/dbraw/zinc/24/34/48/169243448.db2.gz HNSYGUQPLDRRLK-SNVBAGLBSA-N 0 0 238.331 1.304 50 0 BDAARN c1ccc(-c2nc([C@H]3C[NH2+]CCO3)no2)cc1 ZINC000095829638 183383604 /nfs/dbraw/zinc/38/36/04/183383604.db2.gz RDHYTNNISFECNB-SNVBAGLBSA-N 0 0 231.255 1.398 50 0 BDAARN CCCNC(=O)c1cc2ccccc2[nH]c1=O ZINC000011596339 169250316 /nfs/dbraw/zinc/25/03/16/169250316.db2.gz UAWPLPBUJVAPEP-UHFFFAOYSA-N 0 0 230.267 1.668 50 0 BDAARN CCCNS(=O)(=O)c1ccc(F)c(OC)c1 ZINC000008480441 169272969 /nfs/dbraw/zinc/27/29/69/169272969.db2.gz SOULPKPNMSBMIW-UHFFFAOYSA-N 0 0 247.291 1.523 50 0 BDAARN CCCOC1CCN(C(=O)NC)CC1 ZINC000064554098 169301560 /nfs/dbraw/zinc/30/15/60/169301560.db2.gz CEXUGVIDWWUJRT-UHFFFAOYSA-N 0 0 200.282 1.217 50 0 BDAARN CCCOC(=O)c1sccc1-n1cnnn1 ZINC000058763773 169301672 /nfs/dbraw/zinc/30/16/72/169301672.db2.gz WDGFDFGRYORHMK-UHFFFAOYSA-N 0 0 238.272 1.291 50 0 BDAARN CCCOc1ccc(C(=O)CCC(N)=O)cc1 ZINC000002620800 169317328 /nfs/dbraw/zinc/31/73/28/169317328.db2.gz FOFNRHZLJIFUBD-UHFFFAOYSA-N 0 0 235.283 1.924 50 0 BDAARN CCCO[C@H]1CCCN(C(=O)c2ccnnc2)C1 ZINC000020351312 169312263 /nfs/dbraw/zinc/31/22/63/169312263.db2.gz QQSXFSHAIFMPGR-LBPRGKRZSA-N 0 0 249.314 1.508 50 0 BDAARN CCCNc1cc(C(=O)OC)ccc1N ZINC000039087044 169293443 /nfs/dbraw/zinc/29/34/43/169293443.db2.gz AFCULDLVWJNWLE-UHFFFAOYSA-N 0 0 208.261 1.877 50 0 BDAARN CCCS(=O)(=O)NC[C@@]1(C)CCCC[C@@H]1O ZINC000096451103 169332585 /nfs/dbraw/zinc/33/25/85/169332585.db2.gz LEKWQYSTPSWUPF-WDEREUQCSA-N 0 0 249.376 1.257 50 0 BDAARN CCC[C@@H](C)N1CCS(=O)(=O)C[C@@H](C)C1 ZINC000249212145 169367770 /nfs/dbraw/zinc/36/77/70/169367770.db2.gz DCDNZGDUOVHCKT-WDEREUQCSA-N 0 0 233.377 1.542 50 0 BDAARN CCC[C@@H](C(C)=O)n1nc(C)ccc1=O ZINC000071773396 169347228 /nfs/dbraw/zinc/34/72/28/169347228.db2.gz AIYOWRCRUHEWTJ-JTQLQIEISA-N 0 0 208.261 1.482 50 0 BDAARN CCC[C@@H](C)C(=O)N1CCOC[C@@]12CCOC2 ZINC000194439705 169349721 /nfs/dbraw/zinc/34/97/21/169349721.db2.gz QYQLOSLUXFVAOM-YPMHNXCESA-N 0 0 241.331 1.441 50 0 BDAARN c1coc(-c2nc(-c3ncccn3)no2)c1 ZINC000225556568 183477750 /nfs/dbraw/zinc/47/77/50/183477750.db2.gz AZYRCNSAVYAAJY-UHFFFAOYSA-N 0 0 214.184 1.787 50 0 BDAARN CC(C)(C)OC(=O)N1CC[C@@]1(C)CO ZINC000095218230 166653842 /nfs/dbraw/zinc/65/38/42/166653842.db2.gz HDLNVUDUBFGJEM-JTQLQIEISA-N 0 0 201.266 1.378 50 0 BDAARN CC(C)(C)OC(=O)NCCc1csc(N)n1 ZINC000035287461 166660927 /nfs/dbraw/zinc/66/09/27/166660927.db2.gz IIILZIJRVHFCGL-UHFFFAOYSA-N 0 0 243.332 1.793 50 0 BDAARN CC(C)(C)OC(=O)NCC1CC(O)C1 ZINC000039091375 166661376 /nfs/dbraw/zinc/66/13/76/166661376.db2.gz PXNMQSMWUFXYNE-UHFFFAOYSA-N 0 0 201.266 1.282 50 0 BDAARN CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000055345605 166672590 /nfs/dbraw/zinc/67/25/90/166672590.db2.gz DIGHFXIWRPMGSA-NSHDSACASA-N 0 0 237.299 1.604 50 0 BDAARN CCCn1c2ccccc2n(CCC(N)=O)c1=O ZINC000058421889 169611316 /nfs/dbraw/zinc/61/13/16/169611316.db2.gz NRNSDZRCUHIOIZ-UHFFFAOYSA-N 0 0 247.298 1.088 50 0 BDAARN CCCn1cc(N[C@H](C)Cn2cccn2)cn1 ZINC000095945483 169620470 /nfs/dbraw/zinc/62/04/70/169620470.db2.gz UNUFWBZUZCUNNR-LLVKDONJSA-N 0 0 233.319 1.990 50 0 BDAARN CCN(C(=O)[C@H]1CCCO1)c1cccnc1C ZINC000253420064 169653511 /nfs/dbraw/zinc/65/35/11/169653511.db2.gz KOYSYSCCCKRRHK-GFCCVEGCSA-N 0 0 234.299 1.922 50 0 BDAARN Brc1cccnc1N1CCOCC1 ZINC000019721250 532974129 /nfs/dbraw/zinc/97/41/29/532974129.db2.gz KNRTVUQBSODXMC-UHFFFAOYSA-N 0 0 243.104 1.681 50 0 BDAARN Brc1cnc(N2CCCCN2)nc1 ZINC000289149020 532976481 /nfs/dbraw/zinc/97/64/81/532976481.db2.gz OXRRLAJDDVTQDU-UHFFFAOYSA-N 0 0 243.108 1.344 50 0 BDAARN O=C1O[C@H](C(F)(F)F)N=C1c1ccccc1 ZINC000000110621 383827146 /nfs/dbraw/zinc/82/71/46/383827146.db2.gz GOUDGRBOWFMVRW-SECBINFHSA-N 0 0 229.157 1.921 50 0 BDAARN Cc1ccc(/C=C/C(=O)NC[C@H]2CCCO2)o1 ZINC000000106454 383828241 /nfs/dbraw/zinc/82/82/41/383828241.db2.gz UONAMPXZOYHUDY-NNNHXZLVSA-N 0 0 235.283 1.896 50 0 BDAARN CCc1ccc(N2C[C@@H](C(=O)OC)CC2=O)cc1 ZINC000000041518 383818780 /nfs/dbraw/zinc/81/87/80/383818780.db2.gz BQCUCIJLORCUIS-NSHDSACASA-N 0 0 247.294 1.775 50 0 BDAARN COc1cc(Br)c(O)c(C=O)c1 ZINC000000153448 383835775 /nfs/dbraw/zinc/83/57/75/383835775.db2.gz BSLKYCQDKAAGGV-UHFFFAOYSA-N 0 0 231.045 1.976 50 0 BDAARN Nc1nc2c(Br)cccn2n1 ZINC000066054871 383844415 /nfs/dbraw/zinc/84/44/15/383844415.db2.gz SUFKKFLJJMKVJJ-UHFFFAOYSA-N 0 0 213.038 1.074 50 0 BDAARN COc1cc(Br)cnc1CO ZINC000035270387 383847120 /nfs/dbraw/zinc/84/71/20/383847120.db2.gz PMFAMDOUBXZRSN-UHFFFAOYSA-N 0 0 218.050 1.345 50 0 BDAARN Cc1ccc(NC(=S)NN)cc1Cl ZINC000000259229 383848843 /nfs/dbraw/zinc/84/88/43/383848843.db2.gz AXMJKVNNZKVUKY-UHFFFAOYSA-N 0 0 215.709 1.809 50 0 BDAARN O=c1[nH]c(=O)c2ncc(-c3ccccc3)nc2[nH]1 ZINC000000331380 383852812 /nfs/dbraw/zinc/85/28/12/383852812.db2.gz ZXXJZGLHZHPGGH-UHFFFAOYSA-N 0 0 240.222 1.086 50 0 BDAARN COC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 ZINC000000313896 383853968 /nfs/dbraw/zinc/85/39/68/383853968.db2.gz PYMAVONUJAAVEB-NSHDSACASA-N 0 0 247.294 1.829 50 0 BDAARN CC(=O)c1sc2nc(C)ncc2c1N ZINC000000338990 383856313 /nfs/dbraw/zinc/85/63/13/383856313.db2.gz VQFUDYWBDAKJGF-UHFFFAOYSA-N 0 0 207.258 1.785 50 0 BDAARN Nc1nonc1-c1nc2ccccc2s1 ZINC000000172044 383866681 /nfs/dbraw/zinc/86/66/81/383866681.db2.gz CHYSPVKAQRTANZ-UHFFFAOYSA-N 0 0 218.241 1.929 50 0 BDAARN CC(C)C(=O)N1CCN(c2ccccc2N)CC1 ZINC000000539106 383874272 /nfs/dbraw/zinc/87/42/72/383874272.db2.gz ZMTQMFWVXZMCGU-UHFFFAOYSA-N 0 0 247.342 1.573 50 0 BDAARN O=Cc1ccc([O-])c(I)c1 ZINC000000586305 383877923 /nfs/dbraw/zinc/87/79/23/383877923.db2.gz KNQVIRRXVOTGGT-UHFFFAOYSA-N 0 0 248.019 1.809 50 0 in-vitro BDAARN COC(=O)c1ccc(NC(N)=S)cc1 ZINC000000134304 383833706 /nfs/dbraw/zinc/83/37/06/383833706.db2.gz GAHXSPNZIVGQMX-UHFFFAOYSA-N 0 0 210.258 1.129 50 0 BDAARN O=Cc1cc(Br)ccc1O ZINC000000151784 383833789 /nfs/dbraw/zinc/83/37/89/383833789.db2.gz MKKSTJKBKNCMRV-UHFFFAOYSA-N 0 0 201.019 1.967 50 0 in-vitro BDAARN O=C(OCc1ccccc1)N1C(=O)N[C@@H]2C[C@@H]21 ZINC000000136026 383833804 /nfs/dbraw/zinc/83/38/04/383833804.db2.gz MTQBCNWSXOYUJM-ZJUUUORDSA-N 0 0 232.239 1.489 50 0 BDAARN Cc1ccc(C)c(-c2cnnc(N)n2)c1 ZINC000036722151 383907509 /nfs/dbraw/zinc/90/75/09/383907509.db2.gz KWYRHLSNZNSWBJ-UHFFFAOYSA-N 0 0 200.245 1.738 50 0 BDAARN CC(=O)c1c(F)cccc1N[C@@H](C)CO ZINC000091485275 383919305 /nfs/dbraw/zinc/91/93/05/383919305.db2.gz FYKXUYPJDHDXNW-ZETCQYMHSA-N 0 0 211.236 1.821 50 0 BDAARN CCOC(=O)CCC(=O)CCC(=O)OCC ZINC000001671399 383921021 /nfs/dbraw/zinc/92/10/21/383921021.db2.gz ZGBUXZJMZBBISR-UHFFFAOYSA-N 0 0 230.260 1.242 50 0 BDAARN O=C([O-])C[NH2+]Cc1cccc(Br)c1 ZINC000001743890 383932939 /nfs/dbraw/zinc/93/29/39/383932939.db2.gz VQMCEIXNBBYYAF-UHFFFAOYSA-N 0 0 244.088 1.623 50 0 BDAARN Cc1nnc2n1N[C@H](c1ccccc1)CS2 ZINC000036152419 383884415 /nfs/dbraw/zinc/88/44/15/383884415.db2.gz QJXZWLINDPUREM-JTQLQIEISA-N 0 0 232.312 1.977 50 0 BDAARN Cn1nccc1C(=O)Oc1ccc(C=O)cc1 ZINC000001009210 383886558 /nfs/dbraw/zinc/88/65/58/383886558.db2.gz JSHGEHFISPZXDY-UHFFFAOYSA-N 0 0 230.223 1.452 50 0 BDAARN CCN(CC)C(=O)COc1cc(C)c(C)nn1 ZINC000071884044 383891379 /nfs/dbraw/zinc/89/13/79/383891379.db2.gz GIVRORQNSTXDBP-UHFFFAOYSA-N 0 0 237.303 1.341 50 0 BDAARN O=C1NC[C@@H](COc2ccccc2Cl)O1 ZINC000070244166 383897234 /nfs/dbraw/zinc/89/72/34/383897234.db2.gz FKPQKHAGDASLEY-ZETCQYMHSA-N 0 0 227.647 1.827 50 0 BDAARN COc1ncc(Br)cc1C=O ZINC000001438964 383898824 /nfs/dbraw/zinc/89/88/24/383898824.db2.gz VRNOWEKCASDTFG-UHFFFAOYSA-N 0 0 216.034 1.665 50 0 in-vitro BDAARN COC(=O)c1cc(Cl)nc(Cl)n1 ZINC000001529073 383902868 /nfs/dbraw/zinc/90/28/68/383902868.db2.gz DQNQNLWKAGZNIT-UHFFFAOYSA-N 0 0 207.016 1.570 50 0 BDAARN Cc1cc(CN2CCC[C@@H]2CF)n(C)n1 ZINC000334935006 383978188 /nfs/dbraw/zinc/97/81/88/383978188.db2.gz BLLYYCTYPJTSAE-SNVBAGLBSA-N 0 0 211.284 1.662 50 0 BDAARN CCCCN(CCCC)S(=O)(=O)N(C)C ZINC000002809885 383991065 /nfs/dbraw/zinc/99/10/65/383991065.db2.gz FOYIUIUWVCYKDG-UHFFFAOYSA-N 0 0 236.381 1.695 50 0 BDAARN O=c1[nH]ncc(N2C[C@@H]3CCC[C@H]3C2)c1Cl ZINC000089761998 383994631 /nfs/dbraw/zinc/99/46/31/383994631.db2.gz KZFLRLSWBZWJHY-YUMQZZPRSA-N 0 0 239.706 1.660 50 0 BDAARN O=Cc1ncc2n1CCN(Cc1ccccc1)C2 ZINC000089195622 383941142 /nfs/dbraw/zinc/94/11/42/383941142.db2.gz SNLVADHMLFZLHT-UHFFFAOYSA-N 0 0 241.294 1.711 50 0 BDAARN O=C1NCc2c1cc(Cl)nc2Cl ZINC000089212243 383950056 /nfs/dbraw/zinc/95/00/56/383950056.db2.gz HCTXYCGMWHOAGN-UHFFFAOYSA-N 0 0 203.028 1.632 50 0 BDAARN Nc1nccc(-c2cccc(CO)c2)n1 ZINC000067850738 383952991 /nfs/dbraw/zinc/95/29/91/383952991.db2.gz ODLAPHMZVRNDRX-UHFFFAOYSA-N 0 0 201.229 1.218 50 0 BDAARN C[NH2+][C@H](C(=O)[O-])c1c(F)cccc1F ZINC000037180923 383953116 /nfs/dbraw/zinc/95/31/16/383953116.db2.gz NYAGSXGFFKMQOZ-QMMMGPOBSA-N 0 0 201.172 1.310 50 0 biogenic BDAARN C[NH2+][C@H](C(=O)[O-])c1cc(F)ccc1F ZINC000037180373 383954003 /nfs/dbraw/zinc/95/40/03/383954003.db2.gz CKSBJYFSKSPAMJ-QMMMGPOBSA-N 0 0 201.172 1.310 50 0 biogenic BDAARN Cc1ccn(C[C@H](O)c2ccccc2)n1 ZINC000070685837 383954709 /nfs/dbraw/zinc/95/47/09/383954709.db2.gz NEIKJBDALYELQD-LBPRGKRZSA-N 0 0 202.257 1.925 50 0 BDAARN Cc1ccc(/C=C\C(=O)N2CCOCC2)o1 ZINC000033339938 383954707 /nfs/dbraw/zinc/95/47/07/383954707.db2.gz JZHLIDAWIHOYJZ-PLNGDYQASA-N 0 0 221.256 1.460 50 0 BDAARN Cc1n[nH]c(C)c1CCc1n[nH]c(C2CC2)n1 ZINC000067934422 383959518 /nfs/dbraw/zinc/95/95/18/383959518.db2.gz KSEFFZGBRKSZPQ-UHFFFAOYSA-N 0 0 231.303 1.807 50 0 BDAARN Oc1cccc(CN2CCO[C@@H](CF)C2)c1 ZINC000334862264 383969866 /nfs/dbraw/zinc/96/98/66/383969866.db2.gz JFWHPMYZUHGXSH-LBPRGKRZSA-N 0 0 225.263 1.563 50 0 BDAARN CC(C)(C)OC(=O)NCCOc1ccccn1 ZINC000089521073 383972602 /nfs/dbraw/zinc/97/26/02/383972602.db2.gz KKWODXVNKQZVKV-UHFFFAOYSA-N 0 0 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384009014 /nfs/dbraw/zinc/00/90/14/384009014.db2.gz SSCISMZNWMBFJN-UHFFFAOYSA-N 0 0 245.238 1.257 50 0 BDAARN O=C([C@H]1CCC[C@H](O)C1)N1CCC=C(F)C1 ZINC000336503948 384027221 /nfs/dbraw/zinc/02/72/21/384027221.db2.gz RBZRERARVXVGMX-ONGXEEELSA-N 0 0 227.279 1.623 50 0 BDAARN CC(C)OCC(=O)N1CCC[C@](C)(F)C1 ZINC000335039382 384013328 /nfs/dbraw/zinc/01/33/28/384013328.db2.gz LEKGDBCUNQMKJR-NSHDSACASA-N 0 0 217.284 1.762 50 0 BDAARN CS(=O)(=O)Cc1ccccc1Br ZINC000004290592 384053768 /nfs/dbraw/zinc/05/37/68/384053768.db2.gz BULUABWJXGYTEX-UHFFFAOYSA-N 0 0 249.129 1.994 50 0 BDAARN Nc1cc(-c2ccc3c(c2)OCCO3)[nH]n1 ZINC000004234671 384048055 /nfs/dbraw/zinc/04/80/55/384048055.db2.gz UYDKYVDCSQWKNF-UHFFFAOYSA-N 0 0 217.228 1.430 50 0 BDAARN CS(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000004245003 384049895 /nfs/dbraw/zinc/04/98/95/384049895.db2.gz VWFUWFCEAFIJOH-UHFFFAOYSA-N 0 0 225.191 1.504 50 0 BDAARN C[C@H]1C[C@H]1C(=O)NCc1cn2ccccc2n1 ZINC000022024428 384051144 /nfs/dbraw/zinc/05/11/44/384051144.db2.gz 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/nfs/dbraw/zinc/29/00/01/179290001.db2.gz MVYNQLNXBSDENN-VIFPVBQESA-N 0 0 220.297 1.494 50 0 BDAARN O=C(NCc1ccsc1)[C@@H]1CCOC1 ZINC000049341798 323159808 /nfs/dbraw/zinc/15/98/08/323159808.db2.gz VTVFWPDAGPEXKU-SECBINFHSA-N 0 0 211.286 1.401 50 0 BDAARN Cc1ccccc1NC(=O)[C@H]1CSCN1 ZINC000019471382 179303408 /nfs/dbraw/zinc/30/34/08/179303408.db2.gz OSDHABKDRIPBHO-SNVBAGLBSA-N 0 0 222.313 1.596 50 0 BDAARN Cc1ccccc1NC(=S)NNC(N)=S ZINC000000372396 179303573 /nfs/dbraw/zinc/30/35/73/179303573.db2.gz WNDQRHKOFXKTDS-UHFFFAOYSA-N 0 0 240.357 1.030 50 0 BDAARN Cc1ccccc1OCC(=O)NC(C)C ZINC000000130067 179310022 /nfs/dbraw/zinc/31/00/22/179310022.db2.gz BAYJMFWWNNRGDA-UHFFFAOYSA-N 0 0 207.273 1.898 50 0 BDAARN Cc1ccccc1O[C@@H](C)C(=O)N(C)C ZINC000033359737 179312770 /nfs/dbraw/zinc/31/27/70/179312770.db2.gz BEACDODAXWJCIQ-JTQLQIEISA-N 0 0 207.273 1.851 50 0 BDAARN Cc1ccccc1O[C@@H](C)C(=O)Nn1cnnc1 ZINC000001066301 179312773 /nfs/dbraw/zinc/31/27/73/179312773.db2.gz ZABNQAJYMCDDBT-JTQLQIEISA-N 0 0 246.270 1.124 50 0 BDAARN Cc1cccn(CCO[C@@H]2CCCCO2)c1=O ZINC000192838989 179352434 /nfs/dbraw/zinc/35/24/34/179352434.db2.gz SOPNQLQTNDAOAJ-GFCCVEGCSA-N 0 0 237.299 1.700 50 0 BDAARN CC(=O)Oc1ccc2ccc(=O)oc2c1 ZINC000000518315 187391359 /nfs/dbraw/zinc/39/13/59/187391359.db2.gz MGZOXZPZHVOXQB-UHFFFAOYSA-N 0 0 204.181 1.718 50 0 in-vitro BDAARN CC(=O)Oc1ccc(C=O)cc1OC(C)=O ZINC000001440527 187391958 /nfs/dbraw/zinc/39/19/58/187391958.db2.gz WYHMNJKAVNPOOR-UHFFFAOYSA-N 0 0 222.196 1.350 50 0 BDAARN Cc1cc(C(=O)Nc2ncccc2C)nn1C ZINC000027970943 179393833 /nfs/dbraw/zinc/39/38/33/179393833.db2.gz YNYPTZONCHDIEJ-UHFFFAOYSA-N 0 0 230.271 1.684 50 0 BDAARN COC(=O)c1cc(Cl)c(OC)cn1 ZINC000204150756 490161181 /nfs/dbraw/zinc/16/11/81/490161181.db2.gz BHXGTBHKRNGCDF-UHFFFAOYSA-N 0 0 201.609 1.530 50 0 BDAARN CC(C)(C)c1noc(-c2ccc(=O)[nH]n2)n1 ZINC000263619133 187397195 /nfs/dbraw/zinc/39/71/95/187397195.db2.gz XDBUFBWPELVYSR-UHFFFAOYSA-N 0 0 220.232 1.117 50 0 BDAARN Cc1ccnc(N2CCC[C@@H]2C(C)(C)O)n1 ZINC000096486981 179429668 /nfs/dbraw/zinc/42/96/68/179429668.db2.gz IMLTZRQASNZRHY-SNVBAGLBSA-N 0 0 221.304 1.525 50 0 BDAARN Cc1cn(CCNc2ccc3cc[nH]c3n2)nn1 ZINC000072152725 179558261 /nfs/dbraw/zinc/55/82/61/179558261.db2.gz BGOBQSVSUDIXEC-UHFFFAOYSA-N 0 0 242.286 1.575 50 0 BDAARN Cc1cn2cc(Br)cnc2n1 ZINC000032915197 179565912 /nfs/dbraw/zinc/56/59/12/179565912.db2.gz SONZOBLCVCKXEX-UHFFFAOYSA-N 0 0 212.050 1.800 50 0 BDAARN Cc1cnc(C(=O)Nc2cccnc2)cn1 ZINC000030856734 179578100 /nfs/dbraw/zinc/57/81/00/179578100.db2.gz AGGJWFQPSUFLNQ-UHFFFAOYSA-N 0 0 214.228 1.432 50 0 BDAARN Cc1cnc2c(cccc2S(N)(=O)=O)c1 ZINC000020283272 179656656 /nfs/dbraw/zinc/65/66/56/179656656.db2.gz PDWRLDLLPHKBOS-UHFFFAOYSA-N 0 0 222.269 1.191 50 0 BDAARN Cc1cnccc1C(=O)N1CCC[C@H]1CF ZINC000293971880 179689869 /nfs/dbraw/zinc/68/98/69/179689869.db2.gz FYMRLYRBCGVAFT-JTQLQIEISA-N 0 0 222.263 1.964 50 0 BDAARN Cc1c(CO)cnn1-c1ccc(F)cc1 ZINC000000161957 187407109 /nfs/dbraw/zinc/40/71/09/187407109.db2.gz QJPGMVFNIWHOIY-UHFFFAOYSA-N 0 0 206.220 1.812 50 0 in-vitro BDAARN COc1ccc(S(N)(=O)=O)c2ccccc12 ZINC000000308447 187408027 /nfs/dbraw/zinc/40/80/27/187408027.db2.gz ZQHDRZCQJLIEIP-UHFFFAOYSA-N 0 0 237.280 1.496 50 0 BDAARN COc1ccc(CNC(=O)C(C)C)cc1OC ZINC000000391670 187408578 /nfs/dbraw/zinc/40/85/78/187408578.db2.gz JVDWLXQDTHWYMS-UHFFFAOYSA-N 0 0 237.299 1.976 50 0 BDAARN CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H](C)C(N)=O)C1(C)C ZINC000026082942 187420457 /nfs/dbraw/zinc/42/04/57/187420457.db2.gz STGNJNAARLKGGD-IVZWLZJFSA-N 0 0 239.315 1.642 50 0 BDAARN Cc1c(N)cccc1C(=O)N1CCOCC1 ZINC000008703639 187413766 /nfs/dbraw/zinc/41/37/66/187413766.db2.gz UYGPWJXLWMROQH-UHFFFAOYSA-N 0 0 220.272 1.050 50 0 BDAARN COc1cc(Br)c(CO)cc1OC ZINC000001081472 190970592 /nfs/dbraw/zinc/97/05/92/190970592.db2.gz SDZSRNYOXRHPHZ-UHFFFAOYSA-N 0 0 247.088 1.959 50 0 BDAARN COc1ccc([C@H](O)Cc2ccncn2)cc1 ZINC000001494987 190971109 /nfs/dbraw/zinc/97/11/09/190971109.db2.gz NCDZMQADLRAVOK-CYBMUJFWSA-N 0 0 230.267 1.761 50 0 BDAARN Cc1n[nH]c(C)c1CC(=O)NCc1ccccn1 ZINC000070736471 179818742 /nfs/dbraw/zinc/81/87/42/179818742.db2.gz YFFFHRXIVXALHH-UHFFFAOYSA-N 0 0 244.298 1.280 50 0 BDAARN Cc1nc(C)n(C[C@@H](O)CC(F)(F)F)n1 ZINC000189398587 179923351 /nfs/dbraw/zinc/92/33/51/179923351.db2.gz WBYLBGGMPKHSSV-ZETCQYMHSA-N 0 0 223.198 1.208 50 0 BDAARN O=C(CCc1ccccc1)NC1=NCCS1 ZINC000000730641 350025338 /nfs/dbraw/zinc/02/53/38/350025338.db2.gz BBOYQILPBYLAPL-UHFFFAOYSA-N 0 0 234.324 1.838 50 0 BDAARN CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C ZINC000072208781 191005090 /nfs/dbraw/zinc/00/50/90/191005090.db2.gz OBEQVSYPZVGBHL-VIFPVBQESA-N 0 0 243.303 1.947 50 0 BDAARN CCCn1ncnc1Cn1ccc(C)cc1=O ZINC000129495585 191008969 /nfs/dbraw/zinc/00/89/69/191008969.db2.gz SQLUBVABJUTJSU-UHFFFAOYSA-N 0 0 232.287 1.207 50 0 BDAARN NC(=S)NNc1ccc(Br)cc1 ZINC000071560326 350111969 /nfs/dbraw/zinc/11/19/69/350111969.db2.gz XIPBRPCNUCVSMO-UHFFFAOYSA-N 0 0 246.133 1.609 50 0 BDAARN Cc1nc(NC(=O)C(C)(C)C(F)F)n[nH]1 ZINC000336496423 180005106 /nfs/dbraw/zinc/00/51/06/180005106.db2.gz ISENQQGJFNTVHJ-UHFFFAOYSA-N 0 0 218.207 1.343 50 0 BDAARN Cc1nc(SCC(N)=O)n(C2CC2)c1C ZINC000032894060 180031586 /nfs/dbraw/zinc/03/15/86/180031586.db2.gz HHLVYIMFYXDWBG-UHFFFAOYSA-N 0 0 225.317 1.412 50 0 BDAARN Cc1nc([C@H](C)N(C)CC[C@H](C)O)no1 ZINC000252483051 180046463 /nfs/dbraw/zinc/04/64/63/180046463.db2.gz DTHDAJSXXKEHRX-YUMQZZPRSA-N 0 0 213.281 1.142 50 0 BDAARN Cc1nc2c(c(NC[C@@H]3CCCO3)n1)CCC2 ZINC000065288114 180070681 /nfs/dbraw/zinc/07/06/81/180070681.db2.gz UVJWNBVQGGTPHM-JTQLQIEISA-N 0 0 233.315 1.865 50 0 BDAARN Cc1nc2ccccc2nc1SCCC(N)=O ZINC000058226330 180106113 /nfs/dbraw/zinc/10/61/13/180106113.db2.gz YJZZNDNIOVCRMO-UHFFFAOYSA-N 0 0 247.323 1.906 50 0 BDAARN Cc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 ZINC000005816004 180101248 /nfs/dbraw/zinc/10/12/48/180101248.db2.gz HMDVPASDTDGRNA-LLVKDONJSA-N 0 0 244.294 1.884 50 0 BDAARN Cc1nc2ccccn2c1-c1ccc(=O)[nH]n1 ZINC000061966087 180105615 /nfs/dbraw/zinc/10/56/15/180105615.db2.gz KQYJYQDAVSUVCZ-UHFFFAOYSA-N 0 0 226.239 1.805 50 0 BDAARN C[C@@H](C(=O)[O-])[N@H+](C)Cc1ccccc1F ZINC000032012456 350176378 /nfs/dbraw/zinc/17/63/78/350176378.db2.gz UGXYXGKCPYGZGZ-QMMMGPOBSA-N 0 0 211.236 1.731 50 0 BDAARN Cc1cnc(C)nc1N1C[C@@H](C)[C@@](C)(O)C1 ZINC000091738069 180135305 /nfs/dbraw/zinc/13/53/05/180135305.db2.gz ARUTZWHFVJLEGY-SKDRFNHKSA-N 0 0 221.304 1.301 50 0 BDAARN Cc1ncc(CO)n1Cc1ccccc1 ZINC000013281801 180160393 /nfs/dbraw/zinc/16/03/93/180160393.db2.gz UPWPVTWYDGPIKR-UHFFFAOYSA-N 0 0 202.257 1.732 50 0 BDAARN Cc1ncc(CN2CCn3ccnc3C2)s1 ZINC000097201306 180146092 /nfs/dbraw/zinc/14/60/92/180146092.db2.gz PLBZLHAXEIRBPK-UHFFFAOYSA-N 0 0 234.328 1.664 50 0 BDAARN Cc1nccc(CNC(=O)N[C@H](C)C(C)C)n1 ZINC000048852314 180188120 /nfs/dbraw/zinc/18/81/20/180188120.db2.gz YYNRFURFVAHSRS-SECBINFHSA-N 0 0 236.319 1.629 50 0 BDAARN CCCCC(=O)NCc1ccc(C(N)=O)o1 ZINC000081013417 168620983 /nfs/dbraw/zinc/62/09/83/168620983.db2.gz HTLNMDMQYAURID-UHFFFAOYSA-N 0 0 224.260 1.185 50 0 BDAARN CC(C)(C)c1nnnn1[C@@H]1CCCC[C@@H]1O ZINC000071921690 187442151 /nfs/dbraw/zinc/44/21/51/187442151.db2.gz FXRPJAKWPOHTHF-BDAKNGLRSA-N 0 0 224.308 1.447 50 0 BDAARN CCCCC(=O)Nc1cc(C(=O)OC)ccn1 ZINC000072284934 168625864 /nfs/dbraw/zinc/62/58/64/168625864.db2.gz IECAJAIVKATQSX-UHFFFAOYSA-N 0 0 236.271 1.997 50 0 BDAARN Cc1ncn(C[C@@](C)(O)C(F)(F)F)c1C ZINC000282057752 180288289 /nfs/dbraw/zinc/28/82/89/180288289.db2.gz ZSTCFEOGKBJWES-MRVPVSSYSA-N 0 0 222.210 1.813 50 0 BDAARN Cc1ncoc1C(=O)N1CC(C)(C)[C@@](C)(O)C1 ZINC000091486794 180297308 /nfs/dbraw/zinc/29/73/08/180297308.db2.gz IXVSZALQPJGXFY-LBPRGKRZSA-N 0 0 238.287 1.216 50 0 BDAARN Cc1ncsc1C(=O)N1C[C@H](C)OC[C@H]1C ZINC000046745891 180304012 /nfs/dbraw/zinc/30/40/12/180304012.db2.gz WZKZXPGFBFKVSX-SFYZADRCSA-N 0 0 240.328 1.701 50 0 BDAARN Cc1ncsc1CNC(=O)N1CC(F)C1 ZINC000336393259 180318845 /nfs/dbraw/zinc/31/88/45/180318845.db2.gz LSRPUWZKVLQCSG-UHFFFAOYSA-N 0 0 229.280 1.315 50 0 BDAARN Cc1nn(C)c2nc3c(c(N)c12)C(=O)CCC3 ZINC000616591815 350412648 /nfs/dbraw/zinc/41/26/48/350412648.db2.gz UKSGGKAPABXLQZ-UHFFFAOYSA-N 0 0 230.271 1.378 50 0 BDAARN Cc1cc(C)n(C(=O)C(=O)n2nc(C)cc2C)n1 ZINC000033432567 350446872 /nfs/dbraw/zinc/44/68/72/350446872.db2.gz CVWJCBPLOYHPKX-UHFFFAOYSA-N 0 0 246.270 1.294 50 0 BDAARN Cc1nn(C)cc1-c1csc(CCCO)n1 ZINC000095962222 180365198 /nfs/dbraw/zinc/36/51/98/180365198.db2.gz LDYMDDQNTIINEU-UHFFFAOYSA-N 0 0 237.328 1.777 50 0 BDAARN COC(=O)c1ccnc(OC)c1C(F)(F)F ZINC000309430431 350453577 /nfs/dbraw/zinc/45/35/77/350453577.db2.gz FJQRWHOVWJVLMR-UHFFFAOYSA-N 0 0 235.161 1.896 50 0 BDAARN CN1C(=N)NC(=O)C1=Cc1cccnc1 ZINC000033155138 350440499 /nfs/dbraw/zinc/44/04/99/350440499.db2.gz IRJBOJXAYASJRL-YVMONPNESA-N 0 0 202.217 1.259 50 0 BDAARN COC(=O)c1cccc2c1OCCCO2 ZINC000034065127 350468108 /nfs/dbraw/zinc/46/81/08/350468108.db2.gz BJNYCVKDFWCNLT-UHFFFAOYSA-N 0 0 208.213 1.635 50 0 BDAARN CCCC(=O)NCc1nnc2n1CCCC2 ZINC000041141101 350469190 /nfs/dbraw/zinc/46/91/90/350469190.db2.gz BHDWVNDBSOXNKZ-UHFFFAOYSA-N 0 0 222.292 1.031 50 0 BDAARN Cc1nn(CO)c(C)c1Br ZINC000000393846 180388489 /nfs/dbraw/zinc/38/84/89/180388489.db2.gz ZPUHCXLBXSSWLL-UHFFFAOYSA-N 0 0 205.055 1.212 50 0 BDAARN C[C@H]1C[C@H](Sc2cnccn2)C(=O)O1 ZINC000076092875 362971013 /nfs/dbraw/zinc/97/10/13/362971013.db2.gz ODFMVYRXBFKXCA-BQBZGAKWSA-N 0 0 210.258 1.273 50 0 BDAARN Cc1nnc2ccc(NCc3ccco3)nn12 ZINC000032100423 180449190 /nfs/dbraw/zinc/44/91/90/180449190.db2.gz JVKOOVWLWBKKCH-UHFFFAOYSA-N 0 0 229.243 1.638 50 0 BDAARN CCOc1cccc(NC(=O)[C@@H]2CCCO2)n1 ZINC000076093403 362970759 /nfs/dbraw/zinc/97/07/59/362970759.db2.gz BOIVMMBZCXNGIA-VIFPVBQESA-N 0 0 236.271 1.598 50 0 BDAARN Cc1noc(NC(=O)NCc2ccsc2)n1 ZINC000095466965 180492676 /nfs/dbraw/zinc/49/26/76/180492676.db2.gz BDODAHWDYYJWNV-UHFFFAOYSA-N 0 0 238.272 1.761 50 0 BDAARN CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2C(=O)NNC(=O)[C@H]12 ZINC000004151616 187469595 /nfs/dbraw/zinc/46/95/95/187469595.db2.gz AGFYVJCJRQPJIS-WHOHXGKFSA-N 0 0 248.326 1.558 50 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384643424 /nfs/dbraw/zinc/64/34/24/384643424.db2.gz GISYXRBCSOIMTM-SSDOTTSWSA-N 0 0 237.246 1.623 50 0 BDAARN Cc1ccc(C(=O)N[C@@H]2CCSC2)cn1 ZINC000020998238 384644764 /nfs/dbraw/zinc/64/47/64/384644764.db2.gz SJUNPWDDFKOUJK-SNVBAGLBSA-N 0 0 222.313 1.625 50 0 BDAARN Nc1ccc(Br)c2c1C(=O)NC2 ZINC000082044334 384645294 /nfs/dbraw/zinc/64/52/94/384645294.db2.gz CZZMFBYDHNKOMT-UHFFFAOYSA-N 0 0 227.061 1.275 50 0 BDAARN CCN(C)C(=O)NCCCCn1ccnc1C ZINC000074532970 384659334 /nfs/dbraw/zinc/65/93/34/384659334.db2.gz RXBWRAUYKHPXAV-UHFFFAOYSA-N 0 0 238.335 1.633 50 0 BDAARN O=c1c2c([nH]c3nc(-c4ccco4)nn31)CCC2 ZINC000100999020 384661600 /nfs/dbraw/zinc/66/16/00/384661600.db2.gz WEQDVLVMMAHPEG-UHFFFAOYSA-N 0 0 242.238 1.166 50 0 BDAARN COc1cc(N)cc(Br)n1 ZINC000084226131 384662683 /nfs/dbraw/zinc/66/26/83/384662683.db2.gz OTKKKPQHFUZZFM-UHFFFAOYSA-N 0 0 203.039 1.435 50 0 BDAARN Cc1cccc(CCNC(=O)[C@H]2COCCO2)c1 ZINC000072056051 384677086 /nfs/dbraw/zinc/67/70/86/384677086.db2.gz 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/nfs/dbraw/zinc/72/33/34/342723334.db2.gz XEFSOTASJNETSO-UHFFFAOYSA-N 0 0 216.244 1.255 50 0 BDAARN O=C1Cc2cc(Br)ccc2N1 ZINC000002565584 342724461 /nfs/dbraw/zinc/72/44/61/342724461.db2.gz VIMNAEVMZXIKFL-UHFFFAOYSA-N 0 0 212.046 1.944 50 0 in-vitro BDAARN O=C([O-])[C@@H](c1ccccc1)[C@@H]1CCCC[NH2+]1 ZINC000002572599 342725005 /nfs/dbraw/zinc/72/50/05/342725005.db2.gz INGSNVSERUZOAK-RYUDHWBXSA-N 0 0 219.284 1.997 50 0 endogenous,world BDAARN O=S(=O)(c1ccc(F)cc1)n1cccn1 ZINC000002736779 342726810 /nfs/dbraw/zinc/72/68/10/342726810.db2.gz TYZGOFSXDBLNNK-UHFFFAOYSA-N 0 0 226.232 1.259 50 0 BDAARN COc1cc(C=O)cc(Cl)c1OCC(N)=O ZINC000002767995 342726987 /nfs/dbraw/zinc/72/69/87/342726987.db2.gz KNWGWROBBUMATG-UHFFFAOYSA-N 0 0 243.646 1.025 50 0 BDAARN COC(=O)NCCc1ccc(OC)c(OC)c1 ZINC000003045543 342730152 /nfs/dbraw/zinc/73/01/52/342730152.db2.gz QWVUVTBOECVPCA-UHFFFAOYSA-N 0 0 239.271 1.602 50 0 BDAARN O=C(c1ccccc1)N1CCC[C@H](CO)C1 ZINC000003100379 342730210 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O=C([O-])[C@@H](c1ccccc1)[C@H]1CCCC[NH2+]1 ZINC000005934232 342771877 /nfs/dbraw/zinc/77/18/77/342771877.db2.gz INGSNVSERUZOAK-NEPJUHHUSA-N 0 0 219.284 1.997 50 0 endogenous,world BDAARN COC(=O)CC(=O)C(F)(F)C(F)(F)F ZINC000005996866 342772311 /nfs/dbraw/zinc/77/23/11/342772311.db2.gz FGGMNRZYEBHEIR-UHFFFAOYSA-N 0 0 220.093 1.316 50 0 BDAARN O=C1C[C@H]2Sc3ccccc3NC2=N1 ZINC000006045730 342772952 /nfs/dbraw/zinc/77/29/52/342772952.db2.gz SFBGXNCNZMZBIY-MRVPVSSYSA-N 0 0 204.254 1.902 50 0 BDAARN O=c1c2ccccc2ncn1CN1CCCCC1 ZINC000006341788 342776641 /nfs/dbraw/zinc/77/66/41/342776641.db2.gz HGTRIUDSPLQUSU-UHFFFAOYSA-N 0 0 243.310 1.840 50 0 BDAARN CN1C(=S)N2CCCN2[C@H]1c1ccccc1 ZINC000004693833 342750787 /nfs/dbraw/zinc/75/07/87/342750787.db2.gz SAFCXZRPYXDXJO-NSHDSACASA-N 0 0 233.340 1.838 50 0 BDAARN CCN1C(=O)N[C@@](C)(c2ccccc2)C1=O ZINC000004748494 342751574 /nfs/dbraw/zinc/75/15/74/342751574.db2.gz WGTKNTZVGGEEEE-LBPRGKRZSA-N 0 0 218.256 1.474 50 0 BDAARN Clc1nccc(NC[C@H]2CCCO2)n1 ZINC000008562664 342800566 /nfs/dbraw/zinc/80/05/66/342800566.db2.gz ZHORVDFEESSQLC-SSDOTTSWSA-N 0 0 213.668 1.721 50 0 BDAARN O=C([O-])[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000008699136 342802310 /nfs/dbraw/zinc/80/23/10/342802310.db2.gz HGCSHWVOIUCAJN-GFCCVEGCSA-N 0 0 219.284 1.983 50 0 BDAARN O=c1[nH]cnc2ncc(-c3ccccc3)nc21 ZINC000006557704 342779254 /nfs/dbraw/zinc/77/92/54/342779254.db2.gz VGGMMAPLRYTTGG-UHFFFAOYSA-N 0 0 224.223 1.380 50 0 BDAARN CCOc1ccc2oc(=O)c(C(=O)NC)cc2c1 ZINC000006743058 342781995 /nfs/dbraw/zinc/78/19/95/342781995.db2.gz FTBXPKMIRABLAF-UHFFFAOYSA-N 0 0 247.250 1.551 50 0 BDAARN COc1cccc(C(=O)N[C@H]2COCC2(C)C)c1 ZINC000334767682 342792896 /nfs/dbraw/zinc/79/28/96/342792896.db2.gz XMUCOEMUEYPFNT-LBPRGKRZSA-N 0 0 249.310 1.850 50 0 BDAARN C[C@@H]1[C@H](c2ccccc2)OC(=O)C(=O)N1C ZINC000035904809 342810454 /nfs/dbraw/zinc/81/04/54/342810454.db2.gz APLZFAOVXIKLKF-PSASIEDQSA-N 0 0 219.240 1.131 50 0 BDAARN COC(=O)c1nc(N)sc1CC(C)C ZINC000008762637 342804615 /nfs/dbraw/zinc/80/46/15/342804615.db2.gz ITSRZQHYKKOAEW-UHFFFAOYSA-N 0 0 214.290 1.710 50 0 BDAARN COC(=O)c1sc2[nH]cnc(=O)c2c1C ZINC000008855120 342805432 /nfs/dbraw/zinc/80/54/32/342805432.db2.gz TUJMJWUVDRWTFM-UHFFFAOYSA-N 0 0 224.241 1.080 50 0 BDAARN CCCn1c2ccccc2c(=O)n(CC)c1=O ZINC000009926697 342829554 /nfs/dbraw/zinc/82/95/54/342829554.db2.gz DDMRKPMKLPRXSC-UHFFFAOYSA-N 0 0 232.283 1.593 50 0 BDAARN Cn1ccnc1SCc1ccn(C)c(=O)c1 ZINC000042089760 361940778 /nfs/dbraw/zinc/94/07/78/361940778.db2.gz PUTIKNZWOOMXLT-UHFFFAOYSA-N 0 0 235.312 1.411 50 0 BDAARN c1cnn(CCNCc2cscn2)c1 ZINC000042371706 361987657 /nfs/dbraw/zinc/98/76/57/361987657.db2.gz SUIDDPFGYQYANE-UHFFFAOYSA-N 0 0 208.290 1.129 50 0 BDAARN OCc1nnn2c1CO[C@H](c1cccc(F)c1)C2 ZINC000725236983 539018268 /nfs/dbraw/zinc/01/82/68/539018268.db2.gz LVTSTTXPGCCSBJ-LBPRGKRZSA-N 0 0 249.245 1.181 50 0 BDAARN CC[C@@H](C)NC(=O)c1ccc(-n2cnnn2)cc1 ZINC000012323029 342848889 /nfs/dbraw/zinc/84/88/89/342848889.db2.gz 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Cc1onc(C(=O)[O-])c1C[NH+]1CCCCC1 ZINC000013944972 342874467 /nfs/dbraw/zinc/87/44/67/342874467.db2.gz OCTCTEVMLMPUQO-UHFFFAOYSA-N 0 0 224.260 1.667 50 0 BDAARN Nc1ccc(Br)cc1CO ZINC000014007818 342875614 /nfs/dbraw/zinc/87/56/14/342875614.db2.gz GDCWZYRWKSOYGQ-UHFFFAOYSA-N 0 0 202.051 1.524 50 0 BDAARN Cc1csc(=O)n1CC(=O)N[C@H](C)C(C)C ZINC000014181873 342877859 /nfs/dbraw/zinc/87/78/59/342877859.db2.gz CDMYHLSNVGFPDW-SECBINFHSA-N 0 0 242.344 1.379 50 0 BDAARN CN(C)c1ccc(CNC(=O)c2ccco2)cn1 ZINC000032818667 342878300 /nfs/dbraw/zinc/87/83/00/342878300.db2.gz JQASCOMULROXGU-UHFFFAOYSA-N 0 0 245.282 1.671 50 0 BDAARN Cc1cc(CN2C(=O)N[C@@](C)(C3CC3)C2=O)no1 ZINC000014230193 342878361 /nfs/dbraw/zinc/87/83/61/342878361.db2.gz VCUHHXMVEYLQPF-LBPRGKRZSA-N 0 0 249.270 1.204 50 0 BDAARN CN(C)c1ccc(CNC(=O)C2CCCC2)cn1 ZINC000032818669 342878386 /nfs/dbraw/zinc/87/83/86/342878386.db2.gz IZOUSWWGYPWKLH-UHFFFAOYSA-N 0 0 247.342 1.954 50 0 BDAARN CCCn1nc(C)cc1NC(=O)CCOC ZINC000032647832 342859018 /nfs/dbraw/zinc/85/90/18/342859018.db2.gz YZFGAZGCHBAALC-UHFFFAOYSA-N 0 0 225.292 1.577 50 0 BDAARN COC(=O)COc1ccc(NC(C)=O)cc1 ZINC000012879665 342859826 /nfs/dbraw/zinc/85/98/26/342859826.db2.gz DPOLBUJUVCUNQM-UHFFFAOYSA-N 0 0 223.228 1.197 50 0 BDAARN c1nc2cncc(NCc3ccccc3)n2n1 ZINC000095456964 398316507 /nfs/dbraw/zinc/31/65/07/398316507.db2.gz PQSLYTWYKFKHTF-UHFFFAOYSA-N 0 0 225.255 1.736 50 0 BDAARN Cc1ccc(N2C=N/C(=C\N(C)C)C2=O)cc1 ZINC000096295436 398317230 /nfs/dbraw/zinc/31/72/30/398317230.db2.gz HHDKSXYUPDOWLY-WQLSENKSSA-N 0 0 229.283 1.773 50 0 BDAARN CC(C)CCn1c(=O)[nH]c2ccccc2c1=O ZINC000015424797 342896133 /nfs/dbraw/zinc/89/61/33/342896133.db2.gz ZDTWYNFLNDWFCT-UHFFFAOYSA-N 0 0 232.283 1.736 50 0 BDAARN COC(=O)CC(=O)Cc1ccc(OC)cc1 ZINC000015442530 342896358 /nfs/dbraw/zinc/89/63/58/342896358.db2.gz PVAMNPNXYYKUOX-UHFFFAOYSA-N 0 0 222.240 1.370 50 0 BDAARN Cc1nnc([C@@H](C)N2CCn3ccnc3C2)o1 ZINC000097201136 398319633 /nfs/dbraw/zinc/31/96/33/398319633.db2.gz GCSHMRUTNNWQOC-MRVPVSSYSA-N 0 0 233.275 1.151 50 0 BDAARN CC[C@H](O)CCNC(=O)Nc1ccc(F)cn1 ZINC000123426499 398312324 /nfs/dbraw/zinc/31/23/24/398312324.db2.gz BIDKVERLTFJQHW-VIFPVBQESA-N 0 0 241.266 1.503 50 0 BDAARN Nc1cc(Br)cc2n[nH]cc21 ZINC000014983010 342890117 /nfs/dbraw/zinc/89/01/17/342890117.db2.gz JORDVWJEXMDSBI-UHFFFAOYSA-N 0 0 212.050 1.908 50 0 BDAARN N[C@H]1COc2ccc(Br)cc2C1=O ZINC000096987749 398314342 /nfs/dbraw/zinc/31/43/42/398314342.db2.gz QASJDHIXOGFJAM-ZETCQYMHSA-N 0 0 242.072 1.352 50 0 BDAARN Cc1occc1C(=O)NCCNc1ncccn1 ZINC000032913202 342907853 /nfs/dbraw/zinc/90/78/53/342907853.db2.gz QZHBTSZXVKGZHW-UHFFFAOYSA-N 0 0 246.270 1.220 50 0 BDAARN Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2C ZINC000016552264 342911980 /nfs/dbraw/zinc/91/19/80/342911980.db2.gz OJPSPGSAMNFFFN-UHFFFAOYSA-N 0 0 233.267 1.561 50 0 BDAARN Cc1occc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000016604951 342913238 /nfs/dbraw/zinc/91/32/38/342913238.db2.gz GZXMRKQMLJPSEA-IUCAKERBSA-N 0 0 223.272 1.837 50 0 BDAARN 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181297414 /nfs/dbraw/zinc/29/74/14/181297414.db2.gz KHNZXOOUADEPOC-UHFFFAOYSA-N 0 0 223.125 1.823 50 0 BDAARN NC(=O)c1ccc(Cl)nc1Br ZINC000263622785 181297882 /nfs/dbraw/zinc/29/78/82/181297882.db2.gz AXASYLXTGCLMHI-UHFFFAOYSA-N 0 0 235.468 1.596 50 0 BDAARN NC(=O)c1ccc(Cn2cccc2)cc1 ZINC000097212329 181297611 /nfs/dbraw/zinc/29/76/11/181297611.db2.gz MADDBLCILWAEQG-UHFFFAOYSA-N 0 0 200.241 1.635 50 0 BDAARN [NH3+][C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC000026896459 358439202 /nfs/dbraw/zinc/43/92/02/358439202.db2.gz SIHICTGIUNQECV-CYBMUJFWSA-N 0 0 234.299 1.065 50 0 BDAARN CCOC(=O)c1cc(=O)[nH]c(C(F)(F)F)c1 ZINC000259749659 359347890 /nfs/dbraw/zinc/34/78/90/359347890.db2.gz SZWHWKXCIQTTTJ-UHFFFAOYSA-N 0 0 235.161 1.983 50 0 BDAARN C[C@H](Cc1c[nH]c2ccccc12)NC(N)=O ZINC000000254674 359619735 /nfs/dbraw/zinc/61/97/35/359619735.db2.gz PSFMVOVXJJUGPM-MRVPVSSYSA-N 0 0 217.272 1.767 50 0 biogenic BDAARN CCCCOc1cc(C)ccc1S(N)(=O)=O ZINC000054363308 360515074 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239.181 1.301 50 0 BDAARN CC(C)([NH2+]CCO)C(=O)NCC1CCCCC1 ZINC000155243418 360863279 /nfs/dbraw/zinc/86/32/79/360863279.db2.gz WZHLNPVEONDQKG-UHFFFAOYSA-N 0 0 242.363 1.043 50 0 BDAARN NC(=O)c1ncn(-c2ccc(Cl)cc2)n1 ZINC000252487600 181313544 /nfs/dbraw/zinc/31/35/44/181313544.db2.gz HYBAOJNNHNYVAY-UHFFFAOYSA-N 0 0 222.635 1.020 50 0 BDAARN COC(=O)c1cc(N)ncc1C(F)(F)F ZINC000238369892 360950482 /nfs/dbraw/zinc/95/04/82/360950482.db2.gz ACQCGUHCFGSUOA-UHFFFAOYSA-N 0 0 220.150 1.469 50 0 BDAARN NC(=S)c1cc2ccc(O)cc2oc1=O ZINC000000349032 181320715 /nfs/dbraw/zinc/32/07/15/181320715.db2.gz QRYYSXMCHMIEIJ-UHFFFAOYSA-N 0 0 221.237 1.133 50 0 biogenic BDAARN CON(C)C(=O)[C@H]1Oc2ccccc2O[C@@H]1C ZINC000036392846 361076235 /nfs/dbraw/zinc/07/62/35/361076235.db2.gz YUPSWMUXCKSMPJ-KCJUWKMLSA-N 0 0 237.255 1.235 50 0 BDAARN C[C@@H](C(=O)Nc1ccccc1)S(C)(=O)=O ZINC000036396401 361081588 /nfs/dbraw/zinc/08/15/88/361081588.db2.gz SDTUHZPRJHMDRS-QMMMGPOBSA-N 0 0 227.285 1.058 50 0 BDAARN CCCN(C[C@H]1CCOC1)C(=O)NC ZINC000169792635 361124076 /nfs/dbraw/zinc/12/40/76/361124076.db2.gz XGLKSOOLNLHSBI-SECBINFHSA-N 0 0 200.282 1.074 50 0 BDAARN CN(CC(N)=O)Cc1cccc(Cl)c1 ZINC000006975734 361165544 /nfs/dbraw/zinc/16/55/44/361165544.db2.gz RIKLZHNBGITIMS-UHFFFAOYSA-N 0 0 212.680 1.257 50 0 BDAARN Cc1noc([C@@H]2COCCN2Cc2cc[nH]c2)n1 ZINC000170087162 361390206 /nfs/dbraw/zinc/39/02/06/361390206.db2.gz AXCNXXHHUTYLJF-NSHDSACASA-N 0 0 248.286 1.280 50 0 BDAARN O=C(C1CCC1)N1CC(Oc2cccnc2)C1 ZINC000238891019 361407681 /nfs/dbraw/zinc/40/76/81/361407681.db2.gz QPJKVPJLGJQLFD-UHFFFAOYSA-N 0 0 232.283 1.471 50 0 BDAARN CC(=O)N1CC[C@H](Oc2ccc(C)cn2)C1 ZINC000238948093 361486235 /nfs/dbraw/zinc/48/62/35/361486235.db2.gz WPQIPASBSJBARQ-NSHDSACASA-N 0 0 220.272 1.390 50 0 BDAARN CCCCCNS(=O)(=O)c1c(C)noc1C ZINC000007307973 361581284 /nfs/dbraw/zinc/58/12/84/361581284.db2.gz IXSVHKQZASIITE-UHFFFAOYSA-N 0 0 246.332 1.760 50 0 BDAARN CC(C)CCOC(=O)[C@@H](C)NC(=O)C1CCC1 ZINC000066150442 364597250 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208.652 1.500 50 0 BDAARN Cc1ccc(NCN2C(=O)CCC2=O)cc1 ZINC000003190265 367819184 /nfs/dbraw/zinc/81/91/84/367819184.db2.gz JVEAHMJHCUHYRG-UHFFFAOYSA-N 0 0 218.256 1.513 50 0 BDAARN COc1ccccc1C(=O)c1ccc(N)nc1 ZINC000115040508 368343744 /nfs/dbraw/zinc/34/37/44/368343744.db2.gz VDMQKKDQPGKRCW-UHFFFAOYSA-N 0 0 228.251 1.903 50 0 BDAARN OC[C@H]1C[C@@H](O)CC[N@@H+]1Cc1ccccc1 ZINC000117385359 368387327 /nfs/dbraw/zinc/38/73/27/368387327.db2.gz RWRUUJIGSSPHBC-OLZOCXBDSA-N 0 0 221.300 1.004 50 0 BDAARN CC(C)(C)OC(=O)[C@H]1CC[C@@H](O)CC1 ZINC000143446091 368393678 /nfs/dbraw/zinc/39/36/78/368393678.db2.gz MVSANBPTBLEQMT-KYZUINATSA-N 0 0 200.278 1.879 50 0 BDAARN Cc1ccccc1S(=O)(=O)CCCO ZINC000073242688 368798169 /nfs/dbraw/zinc/79/81/69/368798169.db2.gz VJYWEWTYYCKJMZ-UHFFFAOYSA-N 0 0 214.286 1.151 50 0 BDAARN CC[C@H](NC(=O)c1ccc[nH]1)c1cnn(C)c1 ZINC000584889719 369037259 /nfs/dbraw/zinc/03/72/59/369037259.db2.gz JRQJPUISOIRVNU-JTQLQIEISA-N 0 0 232.287 1.629 50 0 BDAARN Cc1ccc(C)c([C@H](C)NC(=O)N2CC(O)C2)c1 ZINC000584895541 369042890 /nfs/dbraw/zinc/04/28/90/369042890.db2.gz YQSDIWWGJMBLNO-NSHDSACASA-N 0 0 248.326 1.751 50 0 BDAARN Cc1cccc(-c2noc(CCC(N)=O)n2)c1 ZINC000002347121 369124479 /nfs/dbraw/zinc/12/44/79/369124479.db2.gz DKHQYUJPVLUETI-UHFFFAOYSA-N 0 0 231.255 1.463 50 0 BDAARN Cc1cc(C(=O)Cn2ccccc2=O)c(C)n1C ZINC000012913971 370986039 /nfs/dbraw/zinc/98/60/39/370986039.db2.gz KIFCRPNERPDHRU-UHFFFAOYSA-N 0 0 244.294 1.687 50 0 BDAARN F[C@H]1CN[C@@H](c2nc(-c3ccncc3)no2)C1 ZINC000409422953 369975762 /nfs/dbraw/zinc/97/57/62/369975762.db2.gz JWAYNCWXNSMRKT-RKDXNWHRSA-N 0 0 234.234 1.504 50 0 BDAARN C[N@@H+]1CC[C@H](C(=O)[O-])[C@H](Oc2ccccc2)C1 ZINC000075172472 370099613 /nfs/dbraw/zinc/09/96/13/370099613.db2.gz YSTBVGXHJYLGNH-NWDGAFQWSA-N 0 0 235.283 1.470 50 0 BDAARN O=C(/C=C/c1cccs1)NCCn1nccn1 ZINC000253474372 370173350 /nfs/dbraw/zinc/17/33/50/370173350.db2.gz FQHRGHXXACCDRW-ONEGZZNKSA-N 0 0 248.311 1.169 50 0 BDAARN O=C(CCCOc1ccccc1)Nc1nc[nH]n1 ZINC000018249937 371067069 /nfs/dbraw/zinc/06/70/69/371067069.db2.gz YIYFDWIAESIPHZ-UHFFFAOYSA-N 0 0 246.270 1.602 50 0 BDAARN CCCC[C@@H](NC(N)=O)c1nc(C2CC2)no1 ZINC000078774196 371137612 /nfs/dbraw/zinc/13/76/12/371137612.db2.gz CQKLEISSWXRXKM-MRVPVSSYSA-N 0 0 238.291 1.847 50 0 BDAARN Cc1nc(Cl)cc(N[C@H]2CC[S@@](=O)C2)n1 ZINC000078967874 371159527 /nfs/dbraw/zinc/15/95/27/371159527.db2.gz LXOMKMAPMVZYCB-ZIDLFYJRSA-N 0 0 245.735 1.371 50 0 BDAARN O=C(NCc1ccco1)NC1(CCO)CCC1 ZINC000079001672 371171583 /nfs/dbraw/zinc/17/15/83/371171583.db2.gz VEMJRYHELLNQDI-UHFFFAOYSA-N 0 0 238.287 1.384 50 0 BDAARN NS(=O)(=O)c1ccc(-c2cnco2)s1 ZINC000095836557 181530575 /nfs/dbraw/zinc/53/05/75/181530575.db2.gz BINFWUAQGXEVPS-UHFFFAOYSA-N 0 0 230.270 1.051 50 0 BDAARN NS(=O)(=O)c1ccc2ccccc2c1 ZINC000000406428 181531822 /nfs/dbraw/zinc/53/18/22/181531822.db2.gz SWBLLSQMOMPTMC-UHFFFAOYSA-N 0 0 207.254 1.487 50 0 BDAARN CCCOC(=O)[C@@H](C)n1c(C)cc(O)cc1=O ZINC000079112167 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/nfs/dbraw/zinc/18/02/80/178180280.db2.gz NGTKUVSMVYECCI-SNVBAGLBSA-N 0 0 234.303 1.126 50 0 BDAARN Cc1cc(Nc2cccc(O)c2)n2ncnc2n1 ZINC000000182721 178193927 /nfs/dbraw/zinc/19/39/27/178193927.db2.gz GXJMDEMTVLWYBM-UHFFFAOYSA-N 0 0 241.254 1.882 50 0 BDAARN Cc1cc(=O)[nH]c(SCC(=O)C2CC2)n1 ZINC000013372482 178202302 /nfs/dbraw/zinc/20/23/02/178202302.db2.gz QRKDJFLWQRMHRC-UHFFFAOYSA-N 0 0 224.285 1.562 50 0 BDAARN Cn1nnc(C(=O)c2ccccc2Cl)n1 ZINC000307083038 259303108 /nfs/dbraw/zinc/30/31/08/259303108.db2.gz QJQSXOUCVLDBIG-UHFFFAOYSA-N 0 0 222.635 1.095 50 0 BDAARN Cc1ccc(C(=O)NC[C@H]2CCCC2=O)o1 ZINC000170606041 361795241 /nfs/dbraw/zinc/79/52/41/361795241.db2.gz RHRLHEMHYDREEC-SECBINFHSA-N 0 0 221.256 1.687 50 0 BDAARN Cc1cc2ncn(CC(=O)NC3CC3)c2cc1C ZINC000009157890 178305279 /nfs/dbraw/zinc/30/52/79/178305279.db2.gz FZASTSHWFHDMIS-UHFFFAOYSA-N 0 0 243.310 1.932 50 0 BDAARN Cc1ccc(CNC(=O)c2ccncc2)n1C ZINC000023574385 538944604 /nfs/dbraw/zinc/94/46/04/538944604.db2.gz GZDUSCODGZMGGP-UHFFFAOYSA-N 0 0 229.283 1.659 50 0 BDAARN Cc1ccc(-c2nc3c(C)[nH+][n-]c(O)c-3n2)cc1 ZINC000002209589 178336770 /nfs/dbraw/zinc/33/67/70/178336770.db2.gz UCEWFMOUHUZBOY-UHFFFAOYSA-N 0 0 240.266 1.930 50 0 BDAARN Cc1ccc(-n2ncc3c2nc[nH]c3=O)cc1 ZINC000019723789 178350000 /nfs/dbraw/zinc/35/00/00/178350000.db2.gz OUNSZGRPBAHKHX-UHFFFAOYSA-N 0 0 226.239 1.417 50 0 BDAARN Cc1ccc(-n2cnnn2)cc1-n1cccn1 ZINC000015081687 178347171 /nfs/dbraw/zinc/34/71/71/178347171.db2.gz QLOPKTMTXLISDV-UHFFFAOYSA-N 0 0 226.243 1.156 50 0 BDAARN C[C@H]1C[C@H]1C(=O)Nc1ccc(-n2cncn2)cc1 ZINC000029199762 538948769 /nfs/dbraw/zinc/94/87/69/538948769.db2.gz KDLRAHKVIGZFDP-JOYOIKCWSA-N 0 0 242.282 1.862 50 0 BDAARN CC1CCC(NC(=O)CN2CCCC2=O)CC1 ZINC000032727247 538950293 /nfs/dbraw/zinc/95/02/93/538950293.db2.gz LTGSEPYUHVPWNA-UHFFFAOYSA-N 0 0 238.331 1.304 50 0 BDAARN Cc1ccc(C(=O)N2CCOCC2)c(C)c1 ZINC000000514592 178392312 /nfs/dbraw/zinc/39/23/12/178392312.db2.gz GBMRLXLDPAJNLF-UHFFFAOYSA-N 0 0 219.284 1.776 50 0 BDAARN Cc1ccc(C(=O)N2CCO[C@@H](C)C2)o1 ZINC000040480957 178394091 /nfs/dbraw/zinc/39/40/91/178394091.db2.gz VKMHKVPHLUAMGQ-VIFPVBQESA-N 0 0 209.245 1.449 50 0 BDAARN Cc1ccc(C(=O)N2CCO[C@@H](C)C2)c(O)c1 ZINC000019837557 178394271 /nfs/dbraw/zinc/39/42/71/178394271.db2.gz ATWPSSKIKFRBQA-JTQLQIEISA-N 0 0 235.283 1.562 50 0 BDAARN O=C1C=CC(=O)N1c1ccccc1Cl ZINC000000096687 342673958 /nfs/dbraw/zinc/67/39/58/342673958.db2.gz KPQOXMCRYWDRSB-UHFFFAOYSA-N 0 0 207.616 1.769 50 0 BDAARN CSc1nsc(SC)c1C(N)=O ZINC000000105804 342674686 /nfs/dbraw/zinc/67/46/86/342674686.db2.gz BCSXDEAYNLDINS-UHFFFAOYSA-N 0 0 220.344 1.686 50 0 BDAARN Nc1ccccc1I ZINC000000157582 342678047 /nfs/dbraw/zinc/67/80/47/342678047.db2.gz UBPDKIDWEADHPP-UHFFFAOYSA-N 0 0 219.025 1.873 50 0 BDAARN Cc1ccc(NC(=O)C2=NNC(=O)CC2)cc1F ZINC000000156614 342678106 /nfs/dbraw/zinc/67/81/06/342678106.db2.gz PXYRSQGMTXMBNP-UHFFFAOYSA-N 0 0 249.245 1.339 50 0 BDAARN [NH3+][C@@H](CC(=O)[O-])c1cccc(Br)c1 ZINC000000170060 342678882 /nfs/dbraw/zinc/67/88/82/342678882.db2.gz RLYAXKJHJUXZOT-QMMMGPOBSA-N 0 0 244.088 1.924 50 0 biogenic BDAARN Nc1ncc2c(n1)C[C@H](c1ccccc1)CC2=O ZINC000000173145 342679268 /nfs/dbraw/zinc/67/92/68/342679268.db2.gz QNFZGNPBBNOUBH-JTQLQIEISA-N 0 0 239.278 1.972 50 0 BDAARN Cc1c(C)c(=O)oc2cc(OCC(N)=O)ccc12 ZINC000000186434 342679516 /nfs/dbraw/zinc/67/95/16/342679516.db2.gz OCSKQRLBHOIHSP-UHFFFAOYSA-N 0 0 247.250 1.274 50 0 BDAARN O=C1CN(c2ccc(Cl)cc2)C(=O)N1 ZINC000000262564 342681668 /nfs/dbraw/zinc/68/16/68/342681668.db2.gz MIUFTVKWLAFLSL-UHFFFAOYSA-N 0 0 210.620 1.396 50 0 BDAARN O=C(c1ccc(F)cc1)N1CCCC1=O ZINC000000291509 342682353 /nfs/dbraw/zinc/68/23/53/342682353.db2.gz GMHITRLRULNSNA-UHFFFAOYSA-N 0 0 207.204 1.588 50 0 BDAARN O=C1CCC(=O)N1CNc1ccccc1 ZINC000000292100 342682406 /nfs/dbraw/zinc/68/24/06/342682406.db2.gz YNCVRSBSNLNDFG-UHFFFAOYSA-N 0 0 204.229 1.205 50 0 BDAARN O=c1[nH]c(N2CCCC2)nc2ccccc21 ZINC000000337999 342684028 /nfs/dbraw/zinc/68/40/28/342684028.db2.gz KSDABWGBZQUTRR-UHFFFAOYSA-N 0 0 215.256 1.523 50 0 BDAARN Cc1cccc(-c2nc(N)nc(N)n2)c1C ZINC000000394881 342686224 /nfs/dbraw/zinc/68/62/24/342686224.db2.gz YFBSZCQUUOENGN-UHFFFAOYSA-N 0 0 215.260 1.320 50 0 BDAARN CCC[C@]1(C(=O)OCC)C[C@H](C)OC1=O ZINC000000410001 342687287 /nfs/dbraw/zinc/68/72/87/342687287.db2.gz GNKFJQAUACHKSY-GZMMTYOYSA-N 0 0 214.261 1.671 50 0 BDAARN CC[C@@H]1CCCCN1S(=O)(=O)N(C)C ZINC000000450195 342687700 /nfs/dbraw/zinc/68/77/00/342687700.db2.gz RADIWAOZNFJZOR-SECBINFHSA-N 0 0 220.338 1.057 50 0 BDAARN CCOc1ccccc1C(=O)N[C@@H](C)COC ZINC000000457141 342688117 /nfs/dbraw/zinc/68/81/17/342688117.db2.gz FHICGZWQHVYZFO-JTQLQIEISA-N 0 0 237.299 1.850 50 0 BDAARN COC(=O)CNc1ccc2c(c1)OCO2 ZINC000000470417 342688277 /nfs/dbraw/zinc/68/82/77/342688277.db2.gz OBXAWNJYVSCLBR-UHFFFAOYSA-N 0 0 209.201 1.000 50 0 BDAARN CCCn1nnc(NC(=O)c2ccc(F)cc2)n1 ZINC000000479447 342688491 /nfs/dbraw/zinc/68/84/91/342688491.db2.gz RSIAOGOWFKOBQG-UHFFFAOYSA-N 0 0 249.249 1.475 50 0 BDAARN [NH3+][C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)[O-] ZINC000000056393 342671822 /nfs/dbraw/zinc/67/18/22/342671822.db2.gz YMEXGEAJNZRQEH-VIFPVBQESA-N 0 0 222.219 1.261 50 0 in-vitro BDAARN Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C ZINC000000057115 342671956 /nfs/dbraw/zinc/67/19/56/342671956.db2.gz RMMXTBMQSGEXHJ-UHFFFAOYSA-N 0 0 231.299 1.550 50 0 world BDAARN COC(=O)COc1ccc2oc(=O)cc(C)c2c1 ZINC000000617706 342691027 /nfs/dbraw/zinc/69/10/27/342691027.db2.gz KECDOAHYSVDJHW-UHFFFAOYSA-N 0 0 248.234 1.653 50 0 BDAARN Cn1ccnc1I ZINC000000967464 342695095 /nfs/dbraw/zinc/69/50/95/342695095.db2.gz BKRACZNEJSCZML-UHFFFAOYSA-N 0 0 208.002 1.025 50 0 BDAARN CC(C)([NH2+]CCC(=O)[O-])[C@@H](O)c1ccccc1 ZINC000096027929 342699508 /nfs/dbraw/zinc/69/95/08/342699508.db2.gz WZMLDCYMWDZKHJ-LBPRGKRZSA-N 0 0 237.299 1.563 50 0 BDAARN CC(C)(C)OC(=O)N1CCC[C@H](O)C1 ZINC000001436236 342700911 /nfs/dbraw/zinc/70/09/11/342700911.db2.gz UIJXHKXIOCDSEB-QMMMGPOBSA-N 0 0 201.266 1.378 50 0 in-vitro BDAARN O=C(CN1C(=O)CSC1=O)c1ccccc1 ZINC000001470567 342701443 /nfs/dbraw/zinc/70/14/43/342701443.db2.gz QQNMJMDYFPPGTE-UHFFFAOYSA-N 0 0 235.264 1.565 50 0 BDAARN Nc1nc(-c2ccc(F)cc2)cc(=O)[nH]1 ZINC000001512218 342702038 /nfs/dbraw/zinc/70/20/38/342702038.db2.gz MZAUUOFDWADEPI-UHFFFAOYSA-N 0 0 205.192 1.158 50 0 BDAARN O=C1c2ccccc2C(=O)N1[C@H]1CCCCC1=O ZINC000001563506 342703177 /nfs/dbraw/zinc/70/31/77/342703177.db2.gz MJPKHSSFTWJJSX-NSHDSACASA-N 0 0 243.262 1.794 50 0 BDAARN CC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1 ZINC000001574337 342703661 /nfs/dbraw/zinc/70/36/61/342703661.db2.gz QQFMVORCQKXLRN-UHFFFAOYSA-N 0 0 230.223 1.074 50 0 BDAARN O=C(c1cccc2cn[nH]c21)N1CCC[C@@H]1CO ZINC000154014880 398277206 /nfs/dbraw/zinc/27/72/06/398277206.db2.gz UJHIOKKVRGQNEZ-SNVBAGLBSA-N 0 0 245.282 1.160 50 0 BDAARN Cc1ccc(OS(C)(=O)=O)c(C)c1 ZINC000002057778 342715635 /nfs/dbraw/zinc/71/56/35/342715635.db2.gz IEEWDXMYFCUFFF-UHFFFAOYSA-N 0 0 200.259 1.642 50 0 BDAARN COC(=O)[C@H](C)CC[C@@H](C)C(=O)OC ZINC000002165727 342716561 /nfs/dbraw/zinc/71/65/61/342716561.db2.gz LHJHRVVZHAHRCZ-HTQZYQBOSA-N 0 0 202.250 1.385 50 0 BDAARN Cn1ccnc1SC[C@@H](O)C(F)(F)F ZINC000004023803 342741189 /nfs/dbraw/zinc/74/11/89/342741189.db2.gz RBDQUGAJXAVQEW-RXMQYKEDSA-N 0 0 226.223 1.435 50 0 BDAARN CC[C@@H](OC)C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000253393225 398279067 /nfs/dbraw/zinc/27/90/67/398279067.db2.gz ISLCKBDTHDELRT-LNFKQOIKSA-N 0 0 211.305 1.716 50 0 BDAARN Nc1nc(-c2ccc(-n3cnnn3)cc2)cs1 ZINC000004344239 342746855 /nfs/dbraw/zinc/74/68/55/342746855.db2.gz NRNBTFAJPSSUDH-UHFFFAOYSA-N 0 0 244.283 1.368 50 0 BDAARN Cn1cc(Cl)c(C2=NNC(S)S2)n1 ZINC000004394809 342747539 /nfs/dbraw/zinc/74/75/39/342747539.db2.gz DDJCOPPVEFHYLM-YFKPBYRVSA-N 0 0 234.737 1.198 50 0 BDAARN O=S(=O)(Nc1cccnc1)N1CCCCC1 ZINC000004412581 342747752 /nfs/dbraw/zinc/74/77/52/342747752.db2.gz BZFWSCAGXIRCHI-UHFFFAOYSA-N 0 0 241.316 1.224 50 0 BDAARN CC[C@@H](C)NC(=O)C(=O)NCc1ccccc1 ZINC000002494697 342721389 /nfs/dbraw/zinc/72/13/89/342721389.db2.gz BCOBTHXKAWLXPW-SNVBAGLBSA-N 0 0 234.299 1.218 50 0 BDAARN [NH3+][C@@H](Cc1c(F)cccc1Cl)C(=O)[O-] ZINC000002528388 342722948 /nfs/dbraw/zinc/72/29/48/342722948.db2.gz GCLUSJAPDJYKDX-QMMMGPOBSA-N 0 0 217.627 1.434 50 0 BDAARN [NH3+][C@H](C(=O)[O-])c1ccccc1Br ZINC000002582464 342725592 /nfs/dbraw/zinc/72/55/92/342725592.db2.gz PTWAPNNQAOAJDI-ZETCQYMHSA-N 0 0 230.061 1.534 50 0 biogenic BDAARN O=C([O-])[C@@H](C[C@@H]1CCCC[NH2+]1)C(F)(F)F ZINC000002585384 342725906 /nfs/dbraw/zinc/72/59/06/342725906.db2.gz PQIQQLVQNDTREE-NKWVEPMBSA-N 0 0 225.210 1.782 50 0 BDAARN CCCC(=O)NCCCCNC(=O)CCC ZINC000002756006 342727046 /nfs/dbraw/zinc/72/70/46/342727046.db2.gz MWJWOBJZDCOSGI-UHFFFAOYSA-N 0 0 228.336 1.599 50 0 BDAARN [NH3+][C@@H](Cc1cccc(Br)c1)C(=O)[O-] ZINC000003679860 342736726 /nfs/dbraw/zinc/73/67/26/342736726.db2.gz GDMOHOYNMWWBAU-QMMMGPOBSA-N 0 0 244.088 1.404 50 0 in-vitro BDAARN C[C@@]1(CO)CC1(Br)Br ZINC000003882167 342738880 /nfs/dbraw/zinc/73/88/80/342738880.db2.gz PADGJMYWLXIWPF-BYPYZUCNSA-N 0 0 243.926 1.875 50 0 BDAARN COC(=O)[C@H](F)c1nc2ccccc2c(=O)[nH]1 ZINC000003888514 342739058 /nfs/dbraw/zinc/73/90/58/342739058.db2.gz JZHLSNLGUMHJEB-MRVPVSSYSA-N 0 0 236.202 1.519 50 0 BDAARN CCN(CC)C(=O)[C@H]1CNc2ccccc2O1 ZINC000003888889 342739075 /nfs/dbraw/zinc/73/90/75/342739075.db2.gz XJTHRBQWPWCLMJ-GFCCVEGCSA-N 0 0 234.299 1.728 50 0 BDAARN CCS(=O)(=O)c1nc2ccc(N)cc2s1 ZINC000005139944 342758662 /nfs/dbraw/zinc/75/86/62/342758662.db2.gz RLCODDFEMWRRJK-UHFFFAOYSA-N 0 0 242.325 1.672 50 0 BDAARN CCOc1ccccc1[C@H]([NH3+])CC(=O)[O-] ZINC000005574443 342766243 /nfs/dbraw/zinc/76/62/43/342766243.db2.gz QCWPOXWUXDQVID-SECBINFHSA-N 0 0 209.245 1.560 50 0 BDAARN Cn1c(=O)cc(C(F)(F)F)[nH]c1=S ZINC000005626178 342767504 /nfs/dbraw/zinc/76/75/04/342767504.db2.gz XPVHUOMNFZACHP-UHFFFAOYSA-N 0 0 210.180 1.874 50 0 BDAARN Cc1c(C)c2c(O)cc(O)cc2oc1=O ZINC000005955841 342772102 /nfs/dbraw/zinc/77/21/02/342772102.db2.gz YWBBXTBWPUJUMI-UHFFFAOYSA-N 0 0 206.197 1.821 50 0 biogenic BDAARN Cc1ccc(CS(=O)(=O)c2nc[nH]n2)cc1 ZINC000006064362 342773321 /nfs/dbraw/zinc/77/33/21/342773321.db2.gz YYQTWXHTIYSIRV-UHFFFAOYSA-N 0 0 237.284 1.087 50 0 BDAARN COc1cc(C=O)ccc1OCC(=O)NC1CC1 ZINC000006128290 342774107 /nfs/dbraw/zinc/77/41/07/342774107.db2.gz DDPGDVZCBZPPBJ-UHFFFAOYSA-N 0 0 249.266 1.165 50 0 BDAARN CC[C@@H](O)[C@@H]1CCCCN1C(=O)NC1CC1 ZINC000071908601 342778584 /nfs/dbraw/zinc/77/85/84/342778584.db2.gz SOVOLJBDVLEHGB-WDEREUQCSA-N 0 0 226.320 1.484 50 0 BDAARN Clc1nccc(NC[C@@H]2CCCO2)n1 ZINC000008562662 342800628 /nfs/dbraw/zinc/80/06/28/342800628.db2.gz ZHORVDFEESSQLC-ZETCQYMHSA-N 0 0 213.668 1.721 50 0 BDAARN O=C([O-])[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000008699073 342802267 /nfs/dbraw/zinc/80/22/67/342802267.db2.gz HUJIRQKJJFAXHV-LLVKDONJSA-N 0 0 223.247 1.875 50 0 BDAARN Cc1ccc(F)c(NS(C)(=O)=O)c1 ZINC000006726839 342781655 /nfs/dbraw/zinc/78/16/55/342781655.db2.gz UVAIHYNZUZDQIA-UHFFFAOYSA-N 0 0 203.238 1.506 50 0 BDAARN C[C@H]1Cc2ccccc2N1C(=O)C1=COCCO1 ZINC000040457505 538971189 /nfs/dbraw/zinc/97/11/89/538971189.db2.gz NTYAPLDSJPOJPM-JTQLQIEISA-N 0 0 245.278 1.852 50 0 BDAARN [NH3+][C@H](Cc1c(F)cccc1Cl)C(=O)[O-] ZINC000006925651 342786218 /nfs/dbraw/zinc/78/62/18/342786218.db2.gz GCLUSJAPDJYKDX-MRVPVSSYSA-N 0 0 217.627 1.434 50 0 BDAARN O=C([O-])C[NH2+]CCC(=O)c1ccc(Cl)cc1 ZINC000002333129 398285378 /nfs/dbraw/zinc/28/53/78/398285378.db2.gz WUVMNZSKZIBAFV-UHFFFAOYSA-N 0 0 241.674 1.587 50 0 BDAARN Nc1cc(=O)nc(Nc2ccccc2)[nH]1 ZINC000007495885 342791690 /nfs/dbraw/zinc/79/16/90/342791690.db2.gz LGTZAEPRFMFTSK-UHFFFAOYSA-N 0 0 202.217 1.096 50 0 BDAARN Cc1ccc(NC(=O)CCn2cncn2)cc1 ZINC000007616331 342792382 /nfs/dbraw/zinc/79/23/82/342792382.db2.gz QMUNFYNJHDEZCQ-UHFFFAOYSA-N 0 0 230.271 1.615 50 0 BDAARN Cc1ccc(N2CCCS2(=O)=O)cc1N ZINC000007952047 342795074 /nfs/dbraw/zinc/79/50/74/342795074.db2.gz ZKUMMUCRIGJVIV-UHFFFAOYSA-N 0 0 226.301 1.117 50 0 BDAARN C[C@@H](CO)NC(=O)Nc1cccc2cccnc21 ZINC000043529287 342796156 /nfs/dbraw/zinc/79/61/56/342796156.db2.gz HUNVCKRFLGASBG-VIFPVBQESA-N 0 0 245.282 1.737 50 0 BDAARN CN(CCO)C(=O)c1cccc(Cl)c1 ZINC000032012866 342797049 /nfs/dbraw/zinc/79/70/49/342797049.db2.gz OWZYTYVQOOLUEQ-UHFFFAOYSA-N 0 0 213.664 1.404 50 0 BDAARN CC(C)c1nnc2sc(-c3cnccn3)nn21 ZINC000008236253 342797077 /nfs/dbraw/zinc/79/70/77/342797077.db2.gz ANGHUXGTOKSFLH-UHFFFAOYSA-N 0 0 246.299 1.766 50 0 BDAARN O=c1[nH]c2sc3c(c2c2ncnn21)CCCC3 ZINC000009286874 342811888 /nfs/dbraw/zinc/81/18/88/342811888.db2.gz IEVOEQRSDNJRCG-UHFFFAOYSA-N 0 0 246.295 1.511 50 0 BDAARN NCc1noc(-c2ccccc2Cl)n1 ZINC000008729381 342803682 /nfs/dbraw/zinc/80/36/82/342803682.db2.gz OWKCXCJLPXVBPE-UHFFFAOYSA-N 0 0 209.636 1.849 50 0 BDAARN COC(=O)Cc1ccc2c(c1)OCCO2 ZINC000008732365 342804045 /nfs/dbraw/zinc/80/40/45/342804045.db2.gz ROPPLJXFIOKLLY-UHFFFAOYSA-N 0 0 208.213 1.173 50 0 BDAARN CCN(Cc1ccco1)Cc1nnc(C)o1 ZINC000042148482 361960249 /nfs/dbraw/zinc/96/02/49/361960249.db2.gz PREPGUOVFKNZGC-UHFFFAOYSA-N 0 0 221.260 1.993 50 0 BDAARN O=C(NC1CC1)N1CCO[C@@H]2CCC[C@H]21 ZINC000053751965 539012332 /nfs/dbraw/zinc/01/23/32/539012332.db2.gz VQGRSMVEOKALSK-NXEZZACHSA-N 0 0 210.277 1.112 50 0 BDAARN Cn1c(=O)ccc2c1CC(C)(C)C[C@H]2O ZINC000011919781 342844539 /nfs/dbraw/zinc/84/45/39/342844539.db2.gz QFLLFDSFNOHPLU-SNVBAGLBSA-N 0 0 207.273 1.391 50 0 BDAARN Cc1c(C[N@@H+]2CCC[C@@H](C(=O)[O-])C2)cnn1C ZINC000012357858 342849743 /nfs/dbraw/zinc/84/97/43/342849743.db2.gz MQLPQZAMTVPDEC-SNVBAGLBSA-N 0 0 237.303 1.025 50 0 BDAARN CC(C)(C)C(=O)Nc1n[nH]c(-c2ccncc2)n1 ZINC000012381311 342850854 /nfs/dbraw/zinc/85/08/54/342850854.db2.gz VHKQYCBLTLJSHR-UHFFFAOYSA-N 0 0 245.286 1.851 50 0 BDAARN Cn1cc(CNc2ccccc2O)cn1 ZINC000012394699 342851082 /nfs/dbraw/zinc/85/10/82/342851082.db2.gz RDGFCUNCAFBUHE-UHFFFAOYSA-N 0 0 203.245 1.738 50 0 BDAARN Cn1cc(COc2ccc(N)cc2F)cn1 ZINC000012395411 342851096 /nfs/dbraw/zinc/85/10/96/342851096.db2.gz SPOGLMBNECXWBP-UHFFFAOYSA-N 0 0 221.235 1.720 50 0 BDAARN Cc1c2c(nn1C)[nH]c(=O)cc2C(F)F ZINC000012397823 342851322 /nfs/dbraw/zinc/85/13/22/342851322.db2.gz GOEUPMYSZOZSKY-UHFFFAOYSA-N 0 0 213.187 1.508 50 0 BDAARN COC(=O)c1cnc2c(c1)c(C)nn2C ZINC000012505743 342853016 /nfs/dbraw/zinc/85/30/16/342853016.db2.gz UIVAKKXCRATXAV-UHFFFAOYSA-N 0 0 205.217 1.063 50 0 BDAARN Cc1cc(C(=O)N2CCCC[C@@H]2C)nn1C ZINC000032611003 342855404 /nfs/dbraw/zinc/85/54/04/342855404.db2.gz UCXIXKCQOGTIMP-VIFPVBQESA-N 0 0 221.304 1.743 50 0 BDAARN CN(C)c1ncccc1CNC(=O)c1ccoc1 ZINC000032688716 342862693 /nfs/dbraw/zinc/86/26/93/342862693.db2.gz XTHCBKPTLGNBFM-UHFFFAOYSA-N 0 0 245.282 1.671 50 0 BDAARN CN(C)c1ncccc1CNC(=O)C1CCC1 ZINC000032687050 342862887 /nfs/dbraw/zinc/86/28/87/342862887.db2.gz BPOLHLMPXRIZIQ-UHFFFAOYSA-N 0 0 233.315 1.564 50 0 BDAARN CC(C)C(=O)NCc1ccc2c(c1)OCCO2 ZINC000013013343 342863059 /nfs/dbraw/zinc/86/30/59/342863059.db2.gz LUUDPEYIKCYKDZ-UHFFFAOYSA-N 0 0 235.283 1.730 50 0 BDAARN CCc1ccc(C(=O)NC[C@H]2CCCO2)o1 ZINC000032824496 342878569 /nfs/dbraw/zinc/87/85/69/342878569.db2.gz JTUPZYNWERADEF-SNVBAGLBSA-N 0 0 223.272 1.751 50 0 BDAARN COC(=O)c1sccc1[N-]C(=S)OC ZINC000013658054 342869519 /nfs/dbraw/zinc/86/95/19/342869519.db2.gz JBOLEWGXBYDQNX-UHFFFAOYSA-N 0 0 231.298 1.878 50 0 BDAARN CC[C@@H]1CCCN(C(=O)CN(C)C(=O)OC)C1 ZINC000048133227 342874727 /nfs/dbraw/zinc/87/47/27/342874727.db2.gz OLSGXAWDCVIWRX-SNVBAGLBSA-N 0 0 242.319 1.333 50 0 BDAARN CSc1nncn1-c1cccc(NC(C)=O)c1 ZINC000032778405 342874956 /nfs/dbraw/zinc/87/49/56/342874956.db2.gz JJCBGMNHTXLEOC-UHFFFAOYSA-N 0 0 248.311 1.948 50 0 BDAARN CON(C)C(=O)c1cc2cc(F)ccc2[nH]1 ZINC000032779849 342874971 /nfs/dbraw/zinc/87/49/71/342874971.db2.gz WAWIUNOHFRYTGL-UHFFFAOYSA-N 0 0 222.219 1.940 50 0 BDAARN CCS(=O)(=O)Nc1ccc(F)cc1C ZINC000014224938 342878408 /nfs/dbraw/zinc/87/84/08/342878408.db2.gz XTBPEKBIPHTWDI-UHFFFAOYSA-N 0 0 217.265 1.896 50 0 BDAARN CC(C)CNC(=O)[C@@H](C)Sc1nncs1 ZINC000012791958 342858707 /nfs/dbraw/zinc/85/87/07/342858707.db2.gz LAYXVYSLAZMJFK-SSDOTTSWSA-N 0 0 245.373 1.791 50 0 BDAARN Fc1ccc(Oc2ccc3nnnn3n2)cc1F ZINC000012897346 342860546 /nfs/dbraw/zinc/86/05/46/342860546.db2.gz WCJFMAYWOXZOHJ-UHFFFAOYSA-N 0 0 249.180 1.590 50 0 BDAARN CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O ZINC000048190740 342896501 /nfs/dbraw/zinc/89/65/01/342896501.db2.gz LCSLEHAEHBSCSA-UHFFFAOYSA-N 0 0 208.261 1.448 50 0 in-vitro BDAARN Cc1ccc2c(C)nc(NC(N)=O)nc2c1 ZINC000015634571 342898737 /nfs/dbraw/zinc/89/87/37/342898737.db2.gz UFGGIHHJUGSHKK-UHFFFAOYSA-N 0 0 216.244 1.737 50 0 BDAARN COC(=O)[C@@H]1C[C@H](Oc2ccc(C)c(C)c2)CN1 ZINC000014632554 342883226 /nfs/dbraw/zinc/88/32/26/342883226.db2.gz PPFXAAWEECTRNK-STQMWFEESA-N 0 0 249.310 1.586 50 0 BDAARN O=C(c1cccc(=O)[nH]1)N1CCOC[C@@H]1C1CC1 ZINC000328809506 398313944 /nfs/dbraw/zinc/31/39/44/398313944.db2.gz MCCOVDAOAPPGKQ-LLVKDONJSA-N 0 0 248.282 1.038 50 0 BDAARN Nc1ccc2[nH]nc(Br)c2c1 ZINC000014983620 342890159 /nfs/dbraw/zinc/89/01/59/342890159.db2.gz AOKHRTSXJINPPJ-UHFFFAOYSA-N 0 0 212.050 1.908 50 0 BDAARN Cc1cc(=O)[nH]c(SCc2cccnc2)n1 ZINC000011535635 346871383 /nfs/dbraw/zinc/87/13/83/346871383.db2.gz PYIUHXFBLVGDBW-UHFFFAOYSA-N 0 0 233.296 1.766 50 0 BDAARN O=c1[nH]c2ccccc2c(=O)n1-c1ccncc1 ZINC000016972272 342918439 /nfs/dbraw/zinc/91/84/39/342918439.db2.gz JXXRZTDPTIDPQE-UHFFFAOYSA-N 0 0 239.234 1.074 50 0 BDAARN Cc1noc(C)c1C(=O)N[C@@H](C)Cn1cccn1 ZINC000031389488 398325404 /nfs/dbraw/zinc/32/54/04/398325404.db2.gz SAOXXIFOAAJNHH-QMMMGPOBSA-N 0 0 248.286 1.306 50 0 BDAARN O=c1cc(C(F)(F)F)nc(C2CC2)[nH]1 ZINC000018101519 342931338 /nfs/dbraw/zinc/93/13/38/342931338.db2.gz OSBNGNDXBQUXMP-UHFFFAOYSA-N 0 0 204.151 1.666 50 0 BDAARN Cc1ccc2ncn(CC[C@H](C)O)c(=O)c2c1 ZINC000043136017 342933122 /nfs/dbraw/zinc/93/31/22/342933122.db2.gz JIBRNGBXRKPFNB-JTQLQIEISA-N 0 0 232.283 1.476 50 0 BDAARN O=C([O-])[C@H](c1cccnc1)[NH+]1CCCC1 ZINC000019093649 342941626 /nfs/dbraw/zinc/94/16/26/342941626.db2.gz IPYYHCZMMIUNGM-JTQLQIEISA-N 0 0 206.245 1.303 50 0 BDAARN O=c1[nH]ccn(-c2c(F)cccc2F)c1=O ZINC000012340089 346893165 /nfs/dbraw/zinc/89/31/65/346893165.db2.gz BBVFXTQDWWREHW-UHFFFAOYSA-N 0 0 224.166 1.216 50 0 BDAARN CCCC12CN3CC(C)(CN(C1)C3(C)C)C2=O ZINC000019322274 342945341 /nfs/dbraw/zinc/94/53/41/342945341.db2.gz SOIOAIMIDTZBIC-UHFFFAOYSA-N 0 0 236.359 1.729 50 0 BDAARN Cc1cc(C=O)c(C)n1CCN1CCOCC1 ZINC000019434322 342948608 /nfs/dbraw/zinc/94/86/08/342948608.db2.gz QWLYDRSDAWRCRH-UHFFFAOYSA-N 0 0 236.315 1.250 50 0 BDAARN Cc1ccc(NC(=O)[C@H]2CSCN2)cc1C ZINC000019473213 342949149 /nfs/dbraw/zinc/94/91/49/342949149.db2.gz GNSYAICODWDDRV-LLVKDONJSA-N 0 0 236.340 1.904 50 0 BDAARN CCOC(=O)c1n[nH]c2c1CCC2(C)C ZINC000115341572 346897172 /nfs/dbraw/zinc/89/71/72/346897172.db2.gz GAQOABBNTKQSBU-UHFFFAOYSA-N 0 0 208.261 1.810 50 0 BDAARN C[C@@H]([NH2+]Cc1ccccc1Cl)C(=O)[O-] ZINC000019787704 342957442 /nfs/dbraw/zinc/95/74/42/342957442.db2.gz FHNTYTHJNWCVLN-SSDOTTSWSA-N 0 0 213.664 1.903 50 0 BDAARN C[C@@H](Cn1ccnc1)NC(=O)c1ccoc1 ZINC000042513745 362004448 /nfs/dbraw/zinc/00/44/48/362004448.db2.gz WQHMJMPJCLYOEC-VIFPVBQESA-N 0 0 219.244 1.295 50 0 BDAARN COC(=O)[C@@H]1C[C@@H](Oc2cc(C)cc(C)c2)CN1 ZINC000019735834 342955272 /nfs/dbraw/zinc/95/52/72/342955272.db2.gz NVFSMUVIDRJREI-OLZOCXBDSA-N 0 0 249.310 1.586 50 0 BDAARN O=C(CCN1CCOCC1)Nc1ccccc1 ZINC000019841419 342959261 /nfs/dbraw/zinc/95/92/61/342959261.db2.gz YMNVJDSZHKBYON-UHFFFAOYSA-N 0 0 234.299 1.347 50 0 BDAARN CC[N@@H+]1CCC[C@H]1CNc1ncccc1C(=O)[O-] ZINC000019845201 342959825 /nfs/dbraw/zinc/95/98/25/342959825.db2.gz IOSWCAYUTZUINK-JTQLQIEISA-N 0 0 249.314 1.676 50 0 BDAARN COC(=O)[C@@](C)(N)Cc1ccc(O)c(C)c1 ZINC000019864921 342959934 /nfs/dbraw/zinc/95/99/34/342959934.db2.gz IJHKPBBVCNYJME-LBPRGKRZSA-N 0 0 223.272 1.134 50 0 BDAARN O=c1c(Cl)c(Cl)cnn1-c1ccccn1 ZINC000019909970 342962904 /nfs/dbraw/zinc/96/29/04/342962904.db2.gz BBFKVSHYSHBPMY-UHFFFAOYSA-N 0 0 242.065 1.934 50 0 BDAARN C[C@H](NC(=O)N1CCOCC1)c1ccccc1 ZINC000000030253 344018989 /nfs/dbraw/zinc/01/89/89/344018989.db2.gz LOCMOQCXCXZQGI-NSHDSACASA-N 0 0 234.299 1.789 50 0 BDAARN C[C@@H](CN1CCOCC1)OC(=O)c1ccco1 ZINC000019885185 342961713 /nfs/dbraw/zinc/96/17/13/342961713.db2.gz PHTBVYOFMQOPPZ-JTQLQIEISA-N 0 0 239.271 1.157 50 0 BDAARN Cc1cc(C(=O)NCc2cccnc2)ccc1N ZINC000020220651 342977541 /nfs/dbraw/zinc/97/75/41/342977541.db2.gz HTFPDOYAARYLEZ-UHFFFAOYSA-N 0 0 241.294 1.902 50 0 BDAARN C[C@@H]1CN(C(=O)CCc2cccnc2)C[C@H](C)O1 ZINC000048331998 342990181 /nfs/dbraw/zinc/99/01/81/342990181.db2.gz UDWQGMNXZNVYDH-TXEJJXNPSA-N 0 0 248.326 1.650 50 0 BDAARN NNCc1cc2c(cc1Br)OCO2 ZINC000020280932 342979862 /nfs/dbraw/zinc/97/98/62/342979862.db2.gz GFBRHYMIPPWCNK-UHFFFAOYSA-N 0 0 245.076 1.141 50 0 BDAARN Nc1cccc(CN2CCCCC2=O)c1 ZINC000020295591 342980864 /nfs/dbraw/zinc/98/08/64/342980864.db2.gz AZMKJQQYXXKZPF-UHFFFAOYSA-N 0 0 204.273 1.781 50 0 BDAARN Cc1csc(CNC(=O)c2ccc(=O)[nH]c2)n1 ZINC000020820881 342995201 /nfs/dbraw/zinc/99/52/01/342995201.db2.gz FHTPVSVFJROULY-UHFFFAOYSA-N 0 0 249.295 1.070 50 0 BDAARN CCCCS[C@H](C)C(=O)N1CCC(O)CC1 ZINC000072000494 342996082 /nfs/dbraw/zinc/99/60/82/342996082.db2.gz UNTPMMKXRCJGDH-SNVBAGLBSA-N 0 0 245.388 1.892 50 0 BDAARN O=C([C@@H]1COc2ccccc2C1)N1CCCC1 ZINC000021094508 343003174 /nfs/dbraw/zinc/00/31/74/343003174.db2.gz OZDDKACEVLYZCB-LBPRGKRZSA-N 0 0 231.295 1.860 50 0 BDAARN Cc1ccc(NC(=O)[C@H]2CCCO2)c(O)c1 ZINC000021145286 343004547 /nfs/dbraw/zinc/00/45/47/343004547.db2.gz XPEGZUGMHSQRMU-LLVKDONJSA-N 0 0 221.256 1.818 50 0 BDAARN Cc1ccc(F)cc1NC(=O)C1=COCCO1 ZINC000005699087 346917982 /nfs/dbraw/zinc/91/79/82/346917982.db2.gz WBWQCFGIDZHQTE-UHFFFAOYSA-N 0 0 237.230 1.961 50 0 BDAARN CC(C)(C)OC(=O)N1CC[C@@H](CCO)C1 ZINC000022009711 343034624 /nfs/dbraw/zinc/03/46/24/343034624.db2.gz OYRWWTPZWOPIOO-VIFPVBQESA-N 0 0 215.293 1.626 50 0 BDAARN Cc1ccc(NC(=O)CCn2cncn2)cc1C ZINC000010815937 343037905 /nfs/dbraw/zinc/03/79/05/343037905.db2.gz DAFVJMOBQOIURE-UHFFFAOYSA-N 0 0 244.298 1.924 50 0 BDAARN Cc1ccc(O)c(C(=O)Nc2ccn(C)n2)c1 ZINC000022475669 343049698 /nfs/dbraw/zinc/04/96/98/343049698.db2.gz ZUTLPXDTMGLCLS-UHFFFAOYSA-N 0 0 231.255 1.686 50 0 BDAARN Cc1c(C(=O)NCC2CC2)[nH]c2c1C(=O)CCC2 ZINC000022831720 343055295 /nfs/dbraw/zinc/05/52/95/343055295.db2.gz ZIAZPZONBLISCR-UHFFFAOYSA-N 0 0 246.310 1.982 50 0 BDAARN C[C@@H](CC(=O)NC1CC1)NC(=O)c1ccccc1 ZINC000022874166 343056299 /nfs/dbraw/zinc/05/62/99/343056299.db2.gz ANKIQEINWUFINA-JTQLQIEISA-N 0 0 246.310 1.474 50 0 BDAARN COC(=O)CCCNC(=O)c1ccccc1O ZINC000023233924 343062417 /nfs/dbraw/zinc/06/24/17/343062417.db2.gz FLEOQPOPPZFJGZ-UHFFFAOYSA-N 0 0 237.255 1.075 50 0 BDAARN Cc1ccc(NC(=O)N2CCC(O)CC2)cc1 ZINC000023623062 343066620 /nfs/dbraw/zinc/06/66/20/343066620.db2.gz HVBKVNAXQZDYBQ-UHFFFAOYSA-N 0 0 234.299 1.984 50 0 BDAARN Nc1nc(Cl)cc(NCCc2ccccn2)n1 ZINC000024056263 343069296 /nfs/dbraw/zinc/06/92/96/343069296.db2.gz BBFVIYNUBVSQSZ-UHFFFAOYSA-N 0 0 249.705 1.762 50 0 BDAARN CC(C)(C)NC(=O)CNC(=O)c1cccs1 ZINC000024286891 343071394 /nfs/dbraw/zinc/07/13/94/343071394.db2.gz CYOVCNPGQCKOEZ-UHFFFAOYSA-N 0 0 240.328 1.393 50 0 BDAARN Cc1c([C@H](C)NC(=O)c2ccoc2)cnn1C ZINC000025001818 343083221 /nfs/dbraw/zinc/08/32/21/343083221.db2.gz FCGCXOONYLXOOQ-QMMMGPOBSA-N 0 0 233.271 1.813 50 0 BDAARN Cn1cc(NC(=O)[C@@H]2Cc3ccccc3O2)cn1 ZINC000025306838 343089173 /nfs/dbraw/zinc/08/91/73/343089173.db2.gz CIPSLEWDKKIEKO-LBPRGKRZSA-N 0 0 243.266 1.362 50 0 BDAARN C[N@H+](CC(=O)N1CCCCC1)C1CCCC1 ZINC000032843182 343100316 /nfs/dbraw/zinc/10/03/16/343100316.db2.gz KBADTRMRGFQJRY-UHFFFAOYSA-N 0 0 224.348 1.873 50 0 BDAARN O=c1cc(-c2ccccn2)[nH]c(=S)[nH]1 ZINC000026420758 343104818 /nfs/dbraw/zinc/10/48/18/343104818.db2.gz PWEALKNKEMNPTI-UHFFFAOYSA-N 0 0 205.242 1.494 50 0 BDAARN CCOc1ccccc1NC(=S)NN ZINC000026513949 343106533 /nfs/dbraw/zinc/10/65/33/343106533.db2.gz RWSTWHYDBKQKHP-UHFFFAOYSA-N 0 0 211.290 1.245 50 0 BDAARN Cc1cccc(-c2noc(CC(N)=S)n2)c1 ZINC000032951720 343108021 /nfs/dbraw/zinc/10/80/21/343108021.db2.gz 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Cc1ccc(CN(C)C(=O)c2cc[n+]([O-])cc2)o1 ZINC000058049610 388372944 /nfs/dbraw/zinc/37/29/44/388372944.db2.gz DBYHGYXXMBBLDK-UHFFFAOYSA-N 0 0 246.266 1.494 50 0 BDAARN CCCCNC(=O)N[C@H](C)c1cn[nH]c1 ZINC000089954753 388375945 /nfs/dbraw/zinc/37/59/45/388375945.db2.gz NVDOHKFDYUHDRB-MRVPVSSYSA-N 0 0 210.281 1.570 50 0 BDAARN CCCc1nnc(N[C@@H]2CCN(C)C2=O)s1 ZINC000089960594 388377582 /nfs/dbraw/zinc/37/75/82/388377582.db2.gz XVDJDFSEKTVVTO-SSDOTTSWSA-N 0 0 240.332 1.133 50 0 BDAARN CCONC(=O)[C@H]1C[C@@H]1c1ccccc1F ZINC000058477007 388384200 /nfs/dbraw/zinc/38/42/00/388384200.db2.gz MTQHHQCOKDUHSI-ZJUUUORDSA-N 0 0 223.247 1.997 50 0 BDAARN CCCCNC(=O)O[C@@H](C)CNC(=O)OC ZINC000003639363 388384965 /nfs/dbraw/zinc/38/49/65/388384965.db2.gz SLKPANONXGKHNM-QMMMGPOBSA-N 0 0 232.280 1.257 50 0 BDAARN CCC[C@H](C)C(=O)N=c1sccn1C ZINC000254872599 388387105 /nfs/dbraw/zinc/38/71/05/388387105.db2.gz UGEYXHHPABGQCN-QMMMGPOBSA-N 0 0 212.318 1.950 50 0 BDAARN CCc1ccc(C[C@](C)(C[NH3+])C(=O)[O-])cc1 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BDAARN Cc1ccc2oc(=O)n(CC(=O)OC(C)C)c2c1 ZINC000000612166 342691000 /nfs/dbraw/zinc/69/10/00/342691000.db2.gz DOSMRMGXFZYCDI-UHFFFAOYSA-N 0 0 249.266 1.855 50 0 BDAARN CSc1c2c(nc3ncnn31)CCC2 ZINC000001016666 342695953 /nfs/dbraw/zinc/69/59/53/342695953.db2.gz OZVSYHDHHTXSOC-UHFFFAOYSA-N 0 0 206.274 1.335 50 0 BDAARN CCC(CC)NC(=O)[C@@H](C)CC(=O)OC ZINC000096466515 168380874 /nfs/dbraw/zinc/38/08/74/168380874.db2.gz ANHSACRLLKKSSG-QMMMGPOBSA-N 0 0 215.293 1.490 50 0 BDAARN CC(C)([NH2+]CCC(=O)[O-])[C@H](O)c1ccccc1 ZINC000096027928 342699434 /nfs/dbraw/zinc/69/94/34/342699434.db2.gz WZMLDCYMWDZKHJ-GFCCVEGCSA-N 0 0 237.299 1.563 50 0 BDAARN Nc1nccc(-c2ccc(-n3ccnc3)cc2)n1 ZINC000001402354 342700073 /nfs/dbraw/zinc/70/00/73/342700073.db2.gz MAHAURZZHNXDNN-UHFFFAOYSA-N 0 0 237.266 1.912 50 0 BDAARN CCCCC[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000001567150 342703409 /nfs/dbraw/zinc/70/34/09/342703409.db2.gz YAHGGWNXWOIXJD-HTQZYQBOSA-N 0 0 203.307 1.682 50 0 BDAARN C[C@@]1(c2cccc3ccccc32)NC(=O)NC1=O ZINC000001678901 342708528 /nfs/dbraw/zinc/70/85/28/342708528.db2.gz PIEMNNIYBRGZFM-AWEZNQCLSA-N 0 0 240.262 1.894 50 0 BDAARN O=S(=O)([O-])CCCC[NH+]1CCCCC1 ZINC000001713409 342710637 /nfs/dbraw/zinc/71/06/37/342710637.db2.gz RQXWBNSARKOVJB-UHFFFAOYSA-N 0 0 221.322 1.140 50 0 BDAARN COC(=O)[C@@H](C)CC[C@H](C)C(=O)OC ZINC000002165729 342716463 /nfs/dbraw/zinc/71/64/63/342716463.db2.gz LHJHRVVZHAHRCZ-YUMQZZPRSA-N 0 0 202.250 1.385 50 0 BDAARN CCS(=O)(=O)c1ccc2oc(C)nc2c1 ZINC000004219014 342744459 /nfs/dbraw/zinc/74/44/59/342744459.db2.gz DJIFOKJAFXGMGY-UHFFFAOYSA-N 0 0 225.269 1.930 50 0 BDAARN C[C@@]1(c2cc3ccccc3o2)NC(=O)NC1=O ZINC000004218736 342744589 /nfs/dbraw/zinc/74/45/89/342744589.db2.gz WAZFZKBDOVMOBA-LBPRGKRZSA-N 0 0 230.223 1.487 50 0 BDAARN Cn1nnnc1SCCSC(C)(C)C ZINC000253393271 398279200 /nfs/dbraw/zinc/27/92/00/398279200.db2.gz XWEKMYKSSKIHJE-UHFFFAOYSA-N 0 0 232.378 1.834 50 0 BDAARN O=c1c(=O)c(N2CCCCC2)c1N1CCCCC1 ZINC000004381656 342747349 /nfs/dbraw/zinc/74/73/49/342747349.db2.gz FLZIMYSUUVGAMC-UHFFFAOYSA-N 0 0 248.326 1.263 50 0 BDAARN [NH3+][C@H](Cc1ccc(F)c(Cl)c1)C(=O)[O-] ZINC000002528409 342722942 /nfs/dbraw/zinc/72/29/42/342722942.db2.gz ANSQVYFGAKUAFD-MRVPVSSYSA-N 0 0 217.627 1.434 50 0 BDAARN [NH3+][C@H](CC(=O)[O-])c1ccc(Cl)nc1 ZINC000002530049 342722959 /nfs/dbraw/zinc/72/29/59/342722959.db2.gz CISKLWKYACVMGK-ZCFIWIBFSA-N 0 0 200.625 1.210 50 0 BDAARN Cc1[nH]c2cc(C(=O)[O-])ccc2c1CC[NH3+] ZINC000002534186 342723147 /nfs/dbraw/zinc/72/31/47/342723147.db2.gz RCMHKHPRNICDGA-UHFFFAOYSA-N 0 0 218.256 1.676 50 0 BDAARN CN1C(=O)/C(=C\c2ccc(O)cc2)OC1=S ZINC000004579065 342749345 /nfs/dbraw/zinc/74/93/45/342749345.db2.gz SAVKLCXOORPBHT-RMKNXTFCSA-N 0 0 235.264 1.507 50 0 BDAARN COc1c(Br)cccc1CO ZINC000002561210 342724174 /nfs/dbraw/zinc/72/41/74/342724174.db2.gz VUMYHCICIPHSKN-UHFFFAOYSA-N 0 0 217.062 1.950 50 0 BDAARN CN1C(=O)/C(=C\c2ccccc2O)OC1=S ZINC000004579067 342749442 /nfs/dbraw/zinc/74/94/42/342749442.db2.gz PNOWZCYWVFSOMA-RMKNXTFCSA-N 0 0 235.264 1.507 50 0 BDAARN [NH3+][C@H](CC(=O)[O-])c1ccc(F)c(F)c1F ZINC000002586132 342725914 /nfs/dbraw/zinc/72/59/14/342725914.db2.gz VFDYOXDGOOASSJ-ZCFIWIBFSA-N 0 0 219.162 1.578 50 0 BDAARN CCCCC(=O)N[C@@H](O)C(Cl)(Cl)Cl ZINC000002674951 342726593 /nfs/dbraw/zinc/72/65/93/342726593.db2.gz YNQBYSHJOIATQH-LURJTMIESA-N 0 0 248.537 1.981 50 0 BDAARN CC(C)CC(=O)NC[C@H](C)NC(=O)CC(C)C ZINC000002767132 342727008 /nfs/dbraw/zinc/72/70/08/342727008.db2.gz VFAKRNCNPQGADN-NSHDSACASA-N 0 0 242.363 1.700 50 0 BDAARN CCOc1ccccc1CNn1cnnc1 ZINC000002836968 342727399 /nfs/dbraw/zinc/72/73/99/342727399.db2.gz URKJCMBTMMYGNH-UHFFFAOYSA-N 0 0 218.260 1.421 50 0 BDAARN CCCCC(=O)NC1=NC(=O)C(C)(C)S1 ZINC000002859042 342727494 /nfs/dbraw/zinc/72/74/94/342727494.db2.gz PSROICDWACHBIZ-UHFFFAOYSA-N 0 0 228.317 1.701 50 0 BDAARN CC(C)(C)CC(=O)N1CCC(C(N)=O)CC1 ZINC000002879084 342727504 /nfs/dbraw/zinc/72/75/04/342727504.db2.gz 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228.227 1.977 50 0 BDAARN [NH3+][C@@H](Cc1cc(Cl)ccc1Cl)C(=O)[O-] ZINC000003679845 342736551 /nfs/dbraw/zinc/73/65/51/342736551.db2.gz SDKIMTATYJGPBJ-QMMMGPOBSA-N 0 0 234.082 1.948 50 0 BDAARN Nc1nc2nc[nH]c2c(OCC2CCCCC2)n1 ZINC000003873285 342738679 /nfs/dbraw/zinc/73/86/79/342738679.db2.gz MWGXGTJJAOZBNW-UHFFFAOYSA-N 0 0 247.302 1.894 50 0 in-vivo BDAARN CCN(CC)S(=O)(=O)c1cc(N)ccc1C ZINC000003885367 342738942 /nfs/dbraw/zinc/73/89/42/342738942.db2.gz FNVYRAFIYQFRAX-UHFFFAOYSA-N 0 0 242.344 1.608 50 0 BDAARN CCN(CC)C(=O)N1CCC(C(=O)OC)CC1 ZINC000004840671 342752937 /nfs/dbraw/zinc/75/29/37/342752937.db2.gz XHWIKKKOTAQKNX-UHFFFAOYSA-N 0 0 242.319 1.333 50 0 BDAARN O=C(c1cc(=O)[nH]c2ccccc21)N1CCC1 ZINC000010217673 342753327 /nfs/dbraw/zinc/75/33/27/342753327.db2.gz FPOLTTNABKZOJW-UHFFFAOYSA-N 0 0 228.251 1.374 50 0 BDAARN Nc1ccc([S@](=O)C(F)(F)F)cc1 ZINC000004863667 342753630 /nfs/dbraw/zinc/75/36/30/342753630.db2.gz KVWKPVIFLYKWDP-CYBMUJFWSA-N 0 0 209.192 1.896 50 0 BDAARN COC(=O)C[C@@H]1Oc2ccc(C)cc2NC1=O ZINC000005019328 342756602 /nfs/dbraw/zinc/75/66/02/342756602.db2.gz GSPIARUBRADJEA-JTQLQIEISA-N 0 0 235.239 1.258 50 0 BDAARN COC(=O)C1=C([O-])c2ccccc2CC1 ZINC000005248372 342760812 /nfs/dbraw/zinc/76/08/12/342760812.db2.gz YDDRYTDEKAPAHE-SNVBAGLBSA-N 0 0 204.225 1.605 50 0 BDAARN CCOc1ccccc1NCN1C(=O)C=CC1=O ZINC000005569008 342766341 /nfs/dbraw/zinc/76/63/41/342766341.db2.gz KQQHNOWHCFOQIE-UHFFFAOYSA-N 0 0 246.266 1.380 50 0 BDAARN Cc1cc(CN(C)C(=O)CC(F)(F)F)no1 ZINC000042400961 342774103 /nfs/dbraw/zinc/77/41/03/342774103.db2.gz HBDYFRHDTOGTTK-UHFFFAOYSA-N 0 0 236.193 1.894 50 0 BDAARN O=C1C[C@@H]2Sc3ccccc3N=C2N1CCO ZINC000006243603 342775682 /nfs/dbraw/zinc/77/56/82/342775682.db2.gz MPTCEVNFYCTGMT-JTQLQIEISA-N 0 0 248.307 1.416 50 0 BDAARN Cc1ccc(C2=NNC(=N)SC2)cc1 ZINC000004691499 342750759 /nfs/dbraw/zinc/75/07/59/342750759.db2.gz UNRIOSZJTUNHIA-UHFFFAOYSA-N 0 0 205.286 1.761 50 0 BDAARN COC(=O)c1ncsc1Br ZINC000008698521 342802320 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384353477 /nfs/dbraw/zinc/35/34/77/384353477.db2.gz WPOGJUDOEQKWOI-QMMMGPOBSA-N 0 0 247.341 1.205 50 0 BDAARN CC(C)(C)OC(=O)Nc1ccc(CCO)cn1 ZINC000095093141 384363168 /nfs/dbraw/zinc/36/31/68/384363168.db2.gz VDUQUBLIBCOMOK-UHFFFAOYSA-N 0 0 238.287 1.963 50 0 BDAARN COC(=O)/C=C(\C)OP(=O)(OC)OC ZINC000013545166 384365687 /nfs/dbraw/zinc/36/56/87/384365687.db2.gz GEPDYQSQVLXLEU-AATRIKPKSA-N 0 0 224.149 1.481 50 0 in-vitro BDAARN CCCCOC(=O)O[C@H]1CCS(=O)(=O)C1 ZINC000005003153 384367410 /nfs/dbraw/zinc/36/74/10/384367410.db2.gz BXCNIBJRTSPLJL-QMMMGPOBSA-N 0 0 236.289 1.127 50 0 BDAARN Nc1nncn1C(=O)c1cccc(Cl)c1 ZINC000000462059 384325379 /nfs/dbraw/zinc/32/53/79/384325379.db2.gz YNCIBXNDBBDDMC-UHFFFAOYSA-N 0 0 222.635 1.202 50 0 BDAARN Cc1noc(C)c1CC(=O)N1CCSCC1 ZINC000040542188 384395609 /nfs/dbraw/zinc/39/56/09/384395609.db2.gz KCWJGGRIOIGLNU-UHFFFAOYSA-N 0 0 240.328 1.409 50 0 BDAARN Cn1cc(N)c(OCCC(F)(F)F)n1 ZINC000095836811 384401719 /nfs/dbraw/zinc/40/17/19/384401719.db2.gz 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/nfs/dbraw/zinc/44/10/26/384441026.db2.gz MQASHGJWTJBPOH-MRVPVSSYSA-N 0 0 247.254 1.237 50 0 BDAARN COC(=O)c1c(F)cncc1Br ZINC000047202532 384443912 /nfs/dbraw/zinc/44/39/12/384443912.db2.gz DMXHIWQLBFVMDH-UHFFFAOYSA-N 0 0 234.024 1.770 50 0 BDAARN Cc1ncc(Br)cc1C(N)=O ZINC000079091940 384485334 /nfs/dbraw/zinc/48/53/34/384485334.db2.gz SGZMKLMFJKEYOD-UHFFFAOYSA-N 0 0 215.050 1.251 50 0 BDAARN CS(=O)(=O)c1ccc2c(c1)NCCC2 ZINC000047844121 384468194 /nfs/dbraw/zinc/46/81/94/384468194.db2.gz JIRLKZNBXVTGIF-UHFFFAOYSA-N 0 0 211.286 1.448 50 0 BDAARN CCc1cc(C(=O)Nc2cc(C)ccn2)n[nH]1 ZINC000097249741 384470316 /nfs/dbraw/zinc/47/03/16/384470316.db2.gz LGNOZZBNCHQFMB-UHFFFAOYSA-N 0 0 230.271 1.928 50 0 BDAARN CCONC(=O)NCc1ccc2c(c1)OCO2 ZINC000011608572 384487848 /nfs/dbraw/zinc/48/78/48/384487848.db2.gz XQKBQWCTQQKGIA-UHFFFAOYSA-N 0 0 238.243 1.166 50 0 BDAARN CC(=O)c1ccc(NC2=CC(=O)N(C)C2=O)cc1 ZINC000011613090 384491795 /nfs/dbraw/zinc/49/17/95/384491795.db2.gz VICRZGMZSKSMIC-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/02/90/65/175029065.db2.gz FXVNHORFQGGCLJ-UHFFFAOYSA-N 0 0 233.271 1.985 50 0 BDAARN COc1ccc(-c2c[nH]nc2N)cc1OC ZINC000004024740 175030111 /nfs/dbraw/zinc/03/01/11/175030111.db2.gz OZTPWGFELYCRFZ-UHFFFAOYSA-N 0 0 219.244 1.676 50 0 BDAARN COc1ccc(-c2cc(=O)n(C)cn2)cc1 ZINC000023144956 175030180 /nfs/dbraw/zinc/03/01/80/175030180.db2.gz LUUKGEGALQDIHO-UHFFFAOYSA-N 0 0 216.240 1.456 50 0 BDAARN COc1ccc(-c2cc(CO)no2)cc1 ZINC000025756896 175031477 /nfs/dbraw/zinc/03/14/77/175031477.db2.gz FZOLFKJKTKFVPO-UHFFFAOYSA-N 0 0 205.213 1.843 50 0 BDAARN COc1ccc(-c2ccc(=O)[nH]n2)c(OC)c1 ZINC000026420435 175032424 /nfs/dbraw/zinc/03/24/24/175032424.db2.gz LPEKJLCEPFJXNI-UHFFFAOYSA-N 0 0 232.239 1.454 50 0 BDAARN COc1ccc(-c2cc(=O)n3nc[nH]c3n2)cc1 ZINC000018222203 175032509 /nfs/dbraw/zinc/03/25/09/175032509.db2.gz NZLUDYPWORBXRX-UHFFFAOYSA-N 0 0 242.238 1.506 50 0 BDAARN COc1ccc(-c2ccc(=O)[nH]n2)c(F)c1 ZINC000040162885 175032732 /nfs/dbraw/zinc/03/27/32/175032732.db2.gz 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COc1ccc(C(C)=O)cc1NC(C)=O ZINC000000345486 175068375 /nfs/dbraw/zinc/06/83/75/175068375.db2.gz YAWSGLTYMVPIRM-UHFFFAOYSA-N 0 0 207.229 1.856 50 0 BDAARN COc1ccc(C(C)=O)cc1CN(C)C ZINC000000330642 175068701 /nfs/dbraw/zinc/06/87/01/175068701.db2.gz JOQIFNHFGHVTIP-UHFFFAOYSA-N 0 0 207.273 1.959 50 0 BDAARN COc1ccc(C(C)=O)c2c1OCCO2 ZINC000000173263 175068838 /nfs/dbraw/zinc/06/88/38/175068838.db2.gz LIISVGFUOAKAKX-UHFFFAOYSA-N 0 0 208.213 1.669 50 0 BDAARN COc1ccc(C)cc1NC(=O)c1cn[nH]n1 ZINC000048889160 175077354 /nfs/dbraw/zinc/07/73/54/175077354.db2.gz FVZPFFVDCDTYNV-UHFFFAOYSA-N 0 0 232.243 1.374 50 0 BDAARN COc1ccc(C=O)cc1COC(C)=O ZINC000000484160 175086383 /nfs/dbraw/zinc/08/63/83/175086383.db2.gz NEABBBBNPSHHGH-UHFFFAOYSA-N 0 0 208.213 1.571 50 0 BDAARN COc1ccc(CC(=O)Nc2cn[nH]c2)cc1 ZINC000035237546 175087714 /nfs/dbraw/zinc/08/77/14/175087714.db2.gz SMPOGINKWFIFRS-UHFFFAOYSA-N 0 0 231.255 1.600 50 0 BDAARN COc1ccc(CCS(C)(=O)=O)cc1 ZINC000097139932 175092798 /nfs/dbraw/zinc/09/27/98/175092798.db2.gz CSZRTMJPMFKCDI-UHFFFAOYSA-N 0 0 214.286 1.282 50 0 BDAARN COc1ccc(CCc2nnc(N)o2)cc1 ZINC000019391868 175094043 /nfs/dbraw/zinc/09/40/43/175094043.db2.gz QBXMTWRMEHRPCR-UHFFFAOYSA-N 0 0 219.244 1.446 50 0 BDAARN COc1ccc(CN2C(=O)[C@H](C)[C@@H](C)C2=O)cn1 ZINC000131926856 175096860 /nfs/dbraw/zinc/09/68/60/175096860.db2.gz COYINIVAUPBOBV-RKDXNWHRSA-N 0 0 248.282 1.231 50 0 BDAARN COc1ccc(C[NH2+][C@@H](C(=O)[O-])C(C)C)cc1 ZINC000035391176 175108775 /nfs/dbraw/zinc/10/87/75/175108775.db2.gz SJNGWCBEDGYKFD-GFCCVEGCSA-N 0 0 237.299 1.894 50 0 biogenic BDAARN COc1ccc(Cl)c2c1C(=O)C(=O)N2 ZINC000001734535 175118618 /nfs/dbraw/zinc/11/86/18/175118618.db2.gz DVVWQQZWRTXTMK-UHFFFAOYSA-N 0 0 211.604 1.483 50 0 BDAARN COc1ccc(Cl)cc1[C@@H]([NH3+])CC(=O)[O-] ZINC000003678238 175121866 /nfs/dbraw/zinc/12/18/66/175121866.db2.gz XOBOFUKYBZFSQZ-QMMMGPOBSA-N 0 0 229.663 1.823 50 0 BDAARN C=CC(=O)N1CCC[C@@H]1c1cc(C)no1 ZINC000037833279 487629869 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231.708 1.509 50 0 BDAARN COc1ccc(NC(C)=O)c(O)c1C(C)=O ZINC000000157812 175148620 /nfs/dbraw/zinc/14/86/20/175148620.db2.gz XSUCJJYUYGUNRC-UHFFFAOYSA-N 0 0 223.228 1.562 50 0 BDAARN COc1ccc(N[C@H](C)[C@H]2CCOC2)cn1 ZINC000183860266 175154864 /nfs/dbraw/zinc/15/48/64/175154864.db2.gz OEAQWMVLIQTNMT-ZJUUUORDSA-N 0 0 222.288 1.927 50 0 BDAARN COc1ccc(Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000008581782 175156538 /nfs/dbraw/zinc/15/65/38/175156538.db2.gz GTOSWUGHDOVJMZ-UHFFFAOYSA-N 0 0 231.255 1.831 50 0 BDAARN COc1ccc(OC)c(-c2cc(N)c(=O)[nH]n2)c1 ZINC000082522026 175162403 /nfs/dbraw/zinc/16/24/03/175162403.db2.gz UOFXSOMBDJBOMI-UHFFFAOYSA-N 0 0 247.254 1.036 50 0 BDAARN COc1ccc(OC)c(-c2cc(N)n[nH]2)c1 ZINC000004234672 175162525 /nfs/dbraw/zinc/16/25/25/175162525.db2.gz QQGPPHXWNMTUIG-UHFFFAOYSA-N 0 0 219.244 1.676 50 0 BDAARN COc1ccc([C@@H](C)NS(C)(=O)=O)cc1F ZINC000048332139 175177241 /nfs/dbraw/zinc/17/72/41/175177241.db2.gz YNCVSVYDAGKXBX-SSDOTTSWSA-N 0 0 247.291 1.445 50 0 BDAARN COc1ccc([C@@H]([NH3+])CCC(=O)[O-])cc1 ZINC000001759501 175178970 /nfs/dbraw/zinc/17/89/70/175178970.db2.gz GDFVQXXCEWPSEI-JTQLQIEISA-N 0 0 209.245 1.560 50 0 BDAARN COc1ccc([C@@H]([NH3+])CC(=O)[O-])c(Cl)c1 ZINC000004234734 175179091 /nfs/dbraw/zinc/17/90/91/175179091.db2.gz LRFAAGDESDVAMB-VIFPVBQESA-N 0 0 229.663 1.823 50 0 BDAARN COc1ccc([C@@H]2CCCN2CC(N)=O)cc1 ZINC000012909525 175183021 /nfs/dbraw/zinc/18/30/21/175183021.db2.gz WHVNVBOXXYDMFY-LBPRGKRZSA-N 0 0 234.299 1.317 50 0 BDAARN COc1ccc([C@H](O)c2nccn2C)cc1OC ZINC000000143540 175193809 /nfs/dbraw/zinc/19/38/09/175193809.db2.gz HNKACICFMWLDNO-LBPRGKRZSA-N 0 0 248.282 1.519 50 0 biogenic BDAARN COc1ccc([C@H]2CC[N@H+](CC(=O)[O-])C2)cc1 ZINC000077370580 175194257 /nfs/dbraw/zinc/19/42/57/175194257.db2.gz MRJOQYYLIXWMIQ-NSHDSACASA-N 0 0 235.283 1.569 50 0 BDAARN COc1ccc2c(c1)C(NC(C)=O)C(=O)N2 ZINC000000620193 175201554 /nfs/dbraw/zinc/20/15/54/175201554.db2.gz XZABMVNOSCYVBT-UHFFFAOYSA-N 0 0 220.228 1.841 50 0 BDAARN COc1ccc2c(c1)nc(-c1ccon1)[nH]c2=O ZINC000095405641 175202691 /nfs/dbraw/zinc/20/26/91/175202691.db2.gz GZMMBFVWRQZFNY-UHFFFAOYSA-N 0 0 243.222 1.587 50 0 BDAARN COc1ccc2c(ccn2CCNC(C)=O)c1 ZINC000040819774 175223016 /nfs/dbraw/zinc/22/30/16/175223016.db2.gz UOAOSZUSWJSIHN-UHFFFAOYSA-N 0 0 232.283 1.786 50 0 BDAARN COc1ccc2c(c1)ncc1c2OCCOC1=O ZINC000053994668 175223782 /nfs/dbraw/zinc/22/37/82/175223782.db2.gz XMKURTXOEVZJRA-UHFFFAOYSA-N 0 0 245.234 1.793 50 0 biogenic BDAARN COc1ccc2cc(C[C@H]([NH3+])C(=O)[O-])ccc2c1 ZINC000019517176 175224367 /nfs/dbraw/zinc/22/43/67/175224367.db2.gz WDJVWHLCJWZVON-ZDUSSCGKSA-N 0 0 245.278 1.803 50 0 BDAARN COc1ccc2nc(C)c(C)nc2c1N ZINC000005159723 175227569 /nfs/dbraw/zinc/22/75/69/175227569.db2.gz SDEJCUPNRCXJQN-UHFFFAOYSA-N 0 0 203.245 1.837 50 0 BDAARN COc1ccc2occ(C=O)c(=O)c2c1 ZINC000000057948 175232252 /nfs/dbraw/zinc/23/22/52/175232252.db2.gz ILFXSWVYDSZVBC-UHFFFAOYSA-N 0 0 204.181 1.614 50 0 biogenic,in-vitro BDAARN COc1cccc(-c2noc(CC(C)=O)n2)c1 ZINC000045918716 175238172 /nfs/dbraw/zinc/23/81/72/175238172.db2.gz XJGAZWBGQJIKHZ-UHFFFAOYSA-N 0 0 232.239 1.877 50 0 BDAARN COc1cccc(C(=O)N2CC[C@H](CO)[C@@H]2C)c1 ZINC000336049921 175243470 /nfs/dbraw/zinc/24/34/70/175243470.db2.gz CTISSPIIILUGFR-CMPLNLGQSA-N 0 0 249.310 1.538 50 0 BDAARN COc1cccc(C[N@@H+]2CCC[C@@H]2C(=O)[O-])c1 ZINC000006677729 175258865 /nfs/dbraw/zinc/25/88/65/175258865.db2.gz GAVWJLAMGCSUFS-GFCCVEGCSA-N 0 0 235.283 1.744 50 0 BDAARN COc1cccc(CNC(=O)C2CCOCC2)c1 ZINC000025170862 175261125 /nfs/dbraw/zinc/26/11/25/175261125.db2.gz SGIOHUIOIRECGQ-UHFFFAOYSA-N 0 0 249.310 1.738 50 0 BDAARN COc1cccc(COC(=O)c2cnccn2)c1 ZINC000057470619 175269880 /nfs/dbraw/zinc/26/98/80/175269880.db2.gz FPWLXZAKUWLABX-UHFFFAOYSA-N 0 0 244.250 1.842 50 0 BDAARN COc1cccc(CS[C@H](C)C(N)=O)c1 ZINC000069436786 175270618 /nfs/dbraw/zinc/27/06/18/175270618.db2.gz HZNWYCQDCZMQLJ-MRVPVSSYSA-N 0 0 225.313 1.802 50 0 BDAARN COc1cccc(NC(=O)NCCCO)c1 ZINC000012735052 175276524 /nfs/dbraw/zinc/27/65/24/175276524.db2.gz MWLWAFRJSJCWCZ-UHFFFAOYSA-N 0 0 224.260 1.199 50 0 BDAARN COc1cccc(NC(=O)c2cnccn2)c1 ZINC000000228164 175277938 /nfs/dbraw/zinc/27/79/38/175277938.db2.gz OWKHKJVMWVCRKQ-UHFFFAOYSA-N 0 0 229.239 1.738 50 0 BDAARN COc1cccc(OC)c1C(=O)N1CCCC1 ZINC000000559970 175281832 /nfs/dbraw/zinc/28/18/32/175281832.db2.gz UOUHZUFNPCOBPH-UHFFFAOYSA-N 0 0 235.283 1.940 50 0 BDAARN COc1cccc([C@](C)(C(=O)[O-])[NH+](C)C)c1 ZINC000037357911 175296925 /nfs/dbraw/zinc/29/69/25/175296925.db2.gz JBYRPVKPXOUMHU-GFCCVEGCSA-N 0 0 223.272 1.557 50 0 biogenic BDAARN COc1cccc2c1ccn2CCNC(C)=O ZINC000040819823 175306515 /nfs/dbraw/zinc/30/65/15/175306515.db2.gz PLNASOZDTFSFJK-UHFFFAOYSA-N 0 0 232.283 1.786 50 0 biogenic BDAARN COc1ccccc1-c1ccnc(N)n1 ZINC000036047765 175310272 /nfs/dbraw/zinc/31/02/72/175310272.db2.gz GMHGBRATJJXDOP-UHFFFAOYSA-N 0 0 201.229 1.734 50 0 in-vitro BDAARN COc1ccccc1/C=C1/NC(=S)NC1=O ZINC000012341226 175314893 /nfs/dbraw/zinc/31/48/93/175314893.db2.gz HAZHCCPUFOGUFI-SOFGYWHQSA-N 0 0 234.280 1.040 50 0 BDAARN COc1ccccc1C(=O)Nc1ccn(C)n1 ZINC000012988409 175319300 /nfs/dbraw/zinc/31/93/00/175319300.db2.gz HRRIGIDLMJSIDJ-UHFFFAOYSA-N 0 0 231.255 1.681 50 0 BDAARN COc1ccccc1CC(=O)Nc1cn[nH]c1 ZINC000035237396 175321190 /nfs/dbraw/zinc/32/11/90/175321190.db2.gz LIAMIECDRVIHBA-UHFFFAOYSA-N 0 0 231.255 1.600 50 0 BDAARN COc1ccccc1CCc1nnc(N)s1 ZINC000004129790 175324098 /nfs/dbraw/zinc/32/40/98/175324098.db2.gz JQSSGPFBXKIZDK-UHFFFAOYSA-N 0 0 235.312 1.914 50 0 BDAARN COc1ccccc1Cn1nccc1N ZINC000004487627 175334664 /nfs/dbraw/zinc/33/46/64/175334664.db2.gz NDPAXNCKZIOPJZ-UHFFFAOYSA-N 0 0 203.245 1.522 50 0 BDAARN COc1ccccc1Cn1nc(C)cc1N ZINC000004575261 175334984 /nfs/dbraw/zinc/33/49/84/175334984.db2.gz JAHFKQSEHNXHST-UHFFFAOYSA-N 0 0 217.272 1.831 50 0 BDAARN COc1ccccc1[C@H]1CC[N@@H+]([C@@H](C)C(=O)[O-])C1 ZINC000262413591 175354934 /nfs/dbraw/zinc/35/49/34/175354934.db2.gz YKJAYSLUDHTAAO-QWRGUYRKSA-N 0 0 249.310 1.958 50 0 BDAARN COc1ccnc(N2CC(n3cc(C)cn3)C2)n1 ZINC000069491822 175362742 /nfs/dbraw/zinc/36/27/42/175362742.db2.gz TXYNABYLKMXKKQ-UHFFFAOYSA-N 0 0 245.286 1.051 50 0 BDAARN COc1ccnc(N[C@H](C)Cn2cc(C)cn2)n1 ZINC000069876543 175366931 /nfs/dbraw/zinc/36/69/31/175366931.db2.gz BAVARCPXHQBNKU-SNVBAGLBSA-N 0 0 247.302 1.491 50 0 BDAARN COc1cnc(-c2ccccc2)[nH]c1=O ZINC000004002698 175380672 /nfs/dbraw/zinc/38/06/72/175380672.db2.gz KTVNCFXEBFMNJX-UHFFFAOYSA-N 0 0 202.213 1.446 50 0 BDAARN COc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004006282 175392699 /nfs/dbraw/zinc/39/26/99/175392699.db2.gz BLSYUQDJNPOEEI-UHFFFAOYSA-N 0 0 249.318 1.081 50 0 BDAARN CS(=O)(=O)N1CCO[C@H](c2ccccc2)C1 ZINC000036076026 175427881 /nfs/dbraw/zinc/42/78/81/175427881.db2.gz SUJAJVLUJBRNCC-NSHDSACASA-N 0 0 241.312 1.020 50 0 BDAARN CS(=O)(=O)NCC1(c2ccccc2)CC1 ZINC000041531789 175428919 /nfs/dbraw/zinc/42/89/19/175428919.db2.gz DDKBCKPWIPDDOV-UHFFFAOYSA-N 0 0 225.313 1.267 50 0 BDAARN CS(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000000029686 175432628 /nfs/dbraw/zinc/43/26/28/175432628.db2.gz CRLGPRNTBCRIBM-UHFFFAOYSA-N 0 0 207.201 1.336 50 0 BDAARN CS(=O)(=O)c1ccc(Cl)cc1F ZINC000097756687 175437999 /nfs/dbraw/zinc/43/79/99/175437999.db2.gz HWZSMCSCMSDYFG-UHFFFAOYSA-N 0 0 208.641 1.883 50 0 BDAARN CS(=O)(=O)c1ccc2cc(O)cnc2c1 ZINC000238393465 175438846 /nfs/dbraw/zinc/43/88/46/175438846.db2.gz GTKPZZZHFNHZPA-UHFFFAOYSA-N 0 0 223.253 1.344 50 0 BDAARN CSC1(C(=O)N2CCC[C@H]2CF)CC1 ZINC000335978364 175444061 /nfs/dbraw/zinc/44/40/61/175444061.db2.gz IIEKZMVTEOWYAH-QMMMGPOBSA-N 0 0 217.309 1.843 50 0 BDAARN CSC[C@@](C)(O)CNc1ccccn1 ZINC000096453717 175518652 /nfs/dbraw/zinc/51/86/52/175518652.db2.gz NDCKQWOBXBMBCC-JTQLQIEISA-N 0 0 212.318 1.608 50 0 BDAARN CSc1nc(C(=O)NC(C)(C)CO)cs1 ZINC000020254659 175586863 /nfs/dbraw/zinc/58/68/63/175586863.db2.gz KGSRBDGGIRDGQX-UHFFFAOYSA-N 0 0 246.357 1.366 50 0 BDAARN C[C@@H](Cc1cccs1)NC(=O)[C@H]1CCCO1 ZINC000040510201 175775806 /nfs/dbraw/zinc/77/58/06/175775806.db2.gz AVQZLYGSKKONSZ-GXSJLCMTSA-N 0 0 239.340 1.974 50 0 BDAARN C[C@@H](NC(=O)OC(C)(C)C)c1nnco1 ZINC000039093718 175841911 /nfs/dbraw/zinc/84/19/11/175841911.db2.gz LUQVTKJYPIONEO-ZCFIWIBFSA-N 0 0 213.237 1.655 50 0 BDAARN C[C@@H](NC(=O)c1cnn(C)c1)c1cccnc1 ZINC000032748214 175853573 /nfs/dbraw/zinc/85/35/73/175853573.db2.gz HYAZMNICKORHPJ-SECBINFHSA-N 0 0 230.271 1.306 50 0 BDAARN C[C@@H](O)c1ncncc1Br ZINC000068675323 176001773 /nfs/dbraw/zinc/00/17/73/176001773.db2.gz FWOKSWPFYIERSD-SCSAIBSYSA-N 0 0 203.039 1.292 50 0 BDAARN C[C@@H](Oc1cccc(Br)c1)C(N)=O ZINC000005867659 176004452 /nfs/dbraw/zinc/00/44/52/176004452.db2.gz VKSQANBMBJUCNQ-ZCFIWIBFSA-N 0 0 244.088 1.702 50 0 BDAARN C[C@@H](Oc1ccccc1)C(=O)Nc1ccn(C)n1 ZINC000044871935 176005430 /nfs/dbraw/zinc/00/54/30/176005430.db2.gz RXIUGUUTXXXWPE-SNVBAGLBSA-N 0 0 245.282 1.826 50 0 BDAARN C[C@@H](Sc1ncccc1F)C(=O)N(C)C ZINC000336275416 176010718 /nfs/dbraw/zinc/01/07/18/176010718.db2.gz LQNBRYXMGUIFJP-SSDOTTSWSA-N 0 0 228.292 1.790 50 0 BDAARN C[C@@H](c1ccc(F)c(Cl)c1)N(C)CC(N)=O ZINC000048872022 176014545 /nfs/dbraw/zinc/01/45/45/176014545.db2.gz HDKZRMDTHYTMLO-ZETCQYMHSA-N 0 0 244.697 1.957 50 0 BDAARN C[C@@H](c1cccnc1)N(C)S(C)(=O)=O ZINC000068349268 176029428 /nfs/dbraw/zinc/02/94/28/176029428.db2.gz QOZCXDUDORYHAP-QMMMGPOBSA-N 0 0 214.290 1.034 50 0 BDAARN C[C@@H](c1nncn1-c1cccnc1)n1cccn1 ZINC000067895901 176039344 /nfs/dbraw/zinc/03/93/44/176039344.db2.gz PAYHCKOPLUNCDP-JTQLQIEISA-N 0 0 240.270 1.468 50 0 BDAARN C[C@@H]1CCCC[C@H]1N(C)c1ccc2nnnn2n1 ZINC000012923891 176086867 /nfs/dbraw/zinc/08/68/67/176086867.db2.gz GYFPUYFTYRFKKD-NXEZZACHSA-N 0 0 246.318 1.534 50 0 BDAARN C[C@@H]1CCCN(C(=S)NC(=O)C2CC2)C1 ZINC000003323417 176096758 /nfs/dbraw/zinc/09/67/58/176096758.db2.gz ZVGUWECAFWEIDO-MRVPVSSYSA-N 0 0 226.345 1.529 50 0 BDAARN C[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 ZINC000069666731 176102854 /nfs/dbraw/zinc/10/28/54/176102854.db2.gz OBNFCODUQJBMBP-LLVKDONJSA-N 0 0 246.376 1.449 50 0 BDAARN C[C@@H]1CCC[C@@H](NC(=O)c2ccc(=O)[nH]n2)[C@@H]1C ZINC000048311449 176122498 /nfs/dbraw/zinc/12/24/98/176122498.db2.gz QLAKIFDPCQIBOI-OPRDCNLKSA-N 0 0 249.314 1.737 50 0 BDAARN C[C@@H]1CCC[C@H](C(=O)NC[C@@]2(O)CCOC2)C1 ZINC000252571352 176135935 /nfs/dbraw/zinc/13/59/35/176135935.db2.gz XWQNRNVKIMNKSN-MDZLAQPJSA-N 0 0 241.331 1.080 50 0 BDAARN C[C@@H]1CCN(Cc2ncc[nH]2)C[C@@H]1n1ccnc1 ZINC000096489084 176178774 /nfs/dbraw/zinc/17/87/74/176178774.db2.gz LPXMLZIBENDAJC-NEPJUHHUSA-N 0 0 245.330 1.689 50 0 BDAARN C[C@@H]1CN(C(=O)NC2CC2)C(C)(C)CO1 ZINC000040656471 176250556 /nfs/dbraw/zinc/25/05/56/176250556.db2.gz CFDDWLNTIKYOMR-MRVPVSSYSA-N 0 0 212.293 1.358 50 0 BDAARN C[C@@H]1CN(Cc2ccc(C(N)=O)cc2)C[C@@H](C)O1 ZINC000024031750 176302974 /nfs/dbraw/zinc/30/29/74/176302974.db2.gz MKPPCUFVLHQOJY-GHMZBOCLSA-N 0 0 248.326 1.395 50 0 BDAARN C[C@@H]1CN(Cc2ccccc2)CC[N@@H+]1CC(=O)[O-] ZINC000023361631 176306638 /nfs/dbraw/zinc/30/66/38/176306638.db2.gz CPXYMNCKGGTMDY-GFCCVEGCSA-N 0 0 248.326 1.277 50 0 BDAARN C[C@@H]1C[N@H+](Cc2ccccc2C(=O)[O-])C[C@]1(C)O ZINC000091997153 176307081 /nfs/dbraw/zinc/30/70/81/176307081.db2.gz CHPMFWZDRGWLNN-YGRLFVJLSA-N 0 0 249.310 1.588 50 0 BDAARN C[C@@H]1COCCN1C[C@H](O)c1ccccc1F ZINC000069490789 176337714 /nfs/dbraw/zinc/33/77/14/176337714.db2.gz BYBHCYOEAHWITC-MFKMUULPSA-N 0 0 239.290 1.580 50 0 BDAARN C[C@@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1 ZINC000095629911 176370004 /nfs/dbraw/zinc/37/00/04/176370004.db2.gz MTGCHOAIXJTLDT-BDAKNGLRSA-N 0 0 215.293 1.624 50 0 BDAARN C[C@@H]1C[C@@H]1C(=O)N(C)CC[N@H+](C)C1CC1 ZINC000170598366 176384104 /nfs/dbraw/zinc/38/41/04/176384104.db2.gz GWRPHVZPFJVKQR-KOLCDFICSA-N 0 0 210.321 1.195 50 0 BDAARN C[C@@H]1C[C@@H]1C(=O)NCc1nnc2n1CCCCC2 ZINC000032902599 176386195 /nfs/dbraw/zinc/38/61/95/176386195.db2.gz GWSQBGUQLPJMRK-ZJUUUORDSA-N 0 0 248.330 1.277 50 0 BDAARN C[C@@H]1C[C@@H]1C(=O)NCCCOCC1CC1 ZINC000066067773 176386959 /nfs/dbraw/zinc/38/69/59/176386959.db2.gz NZBVEIRSFYYKTR-KOLCDFICSA-N 0 0 211.305 1.575 50 0 BDAARN C[C@H](NC(=O)CN1CCOCC1)c1ccccc1 ZINC000020551329 176792009 /nfs/dbraw/zinc/79/20/09/176792009.db2.gz VCWNWYJXKJWYQP-LBPRGKRZSA-N 0 0 248.326 1.196 50 0 BDAARN C[C@H](NC(=O)NC[C@@H]1CCCO1)c1ccccn1 ZINC000013744626 176801814 /nfs/dbraw/zinc/80/18/14/176801814.db2.gz VWRNTTMLPGVSFG-QWRGUYRKSA-N 0 0 249.314 1.621 50 0 BDAARN C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CC1 ZINC000019414579 176806590 /nfs/dbraw/zinc/80/65/90/176806590.db2.gz IVUSXTHESPUYLX-ZETCQYMHSA-N 0 0 228.292 1.178 50 0 BDAARN C[C@H](NC(N)=O)C(=O)Nc1cccc(Cl)c1 ZINC000025378332 176826208 /nfs/dbraw/zinc/82/62/08/176826208.db2.gz XGGZYEPDWIJHMF-LURJTMIESA-N 0 0 241.678 1.335 50 0 BDAARN C[C@H](O)[C@H](C)Sc1nnc(N(C)C)s1 ZINC000087140231 177013051 /nfs/dbraw/zinc/01/30/51/177013051.db2.gz JONCKSXAMCNCDM-WDSKDSINSA-N 0 0 233.362 1.466 50 0 BDAARN C[C@H](OCC1CC1)C(=O)Nc1cccc(CO)c1 ZINC000095447689 177020916 /nfs/dbraw/zinc/02/09/16/177020916.db2.gz NHKSJIWAAGLZFN-JTQLQIEISA-N 0 0 249.310 1.933 50 0 BDAARN C[C@H](Sc1nnc(C2CC2)s1)C(N)=O ZINC000074794801 177030795 /nfs/dbraw/zinc/03/07/95/177030795.db2.gz MLLGINCRHVKDQZ-BYPYZUCNSA-N 0 0 229.330 1.381 50 0 BDAARN C[C@H](c1ccc(F)c(F)c1)[S@@](=O)CCO ZINC000097046672 177033949 /nfs/dbraw/zinc/03/39/49/177033949.db2.gz NOHUOIMEPOHISK-KWKYVRJSSA-N 0 0 234.267 1.767 50 0 BDAARN C[C@H](c1ccccc1)n1c(=O)cc(O)[nH]c1=S ZINC000012395537 177038936 /nfs/dbraw/zinc/03/89/36/177038936.db2.gz JWDCDFJNAGZTSI-MRVPVSSYSA-N 0 0 248.307 1.792 50 0 BDAARN C[C@H]1C(=O)N(C)CCN1CCSC(C)(C)C ZINC000252487901 177057717 /nfs/dbraw/zinc/05/77/17/177057717.db2.gz IDQFHWXYWBEJFZ-JTQLQIEISA-N 0 0 244.404 1.681 50 0 BDAARN C[C@H]1C(=O)O[C@]2(C)CC(C)(C)NC(=S)N12 ZINC000000053168 177060149 /nfs/dbraw/zinc/06/01/49/177060149.db2.gz VKMXVOKRYFRRQV-QUBYGPBYSA-N 0 0 228.317 1.007 50 0 BDAARN C[C@H]1CC(Sc2nnnn2C)C[C@H](C)O1 ZINC000089920190 177066494 /nfs/dbraw/zinc/06/64/94/177066494.db2.gz XRNITIACZWLZOW-BQBZGAKWSA-N 0 0 228.321 1.258 50 0 BDAARN C[C@H]1CCC(=O)N1c1ccc(-n2cnnc2)cc1 ZINC000065395524 177068876 /nfs/dbraw/zinc/06/88/76/177068876.db2.gz NQESTXNLLSONIG-JTQLQIEISA-N 0 0 242.282 1.783 50 0 BDAARN C[C@H]1CCCCN1C(=O)CCc1cnn(C)c1 ZINC000035670748 177072193 /nfs/dbraw/zinc/07/21/93/177072193.db2.gz ZRGQWPYJVXMGFT-NSHDSACASA-N 0 0 235.331 1.754 50 0 BDAARN C[C@@H](C(=O)N1CCCC[C@@H]1C)n1cccn1 ZINC000032765588 177073167 /nfs/dbraw/zinc/07/31/67/177073167.db2.gz UFXAACBWQLOZPN-QWRGUYRKSA-N 0 0 221.304 1.845 50 0 BDAARN C[C@H]1CCCC[C@@H]1N(C)S(C)(=O)=O ZINC000070234363 177080729 /nfs/dbraw/zinc/08/07/29/177080729.db2.gz XBJQHXCVCUKXRN-IUCAKERBSA-N 0 0 205.323 1.457 50 0 BDAARN C[C@@H]1CCC[C@H](C)CN1S(C)(=O)=O ZINC000098013623 177114600 /nfs/dbraw/zinc/11/46/00/177114600.db2.gz HRKWKEAHPUKGAR-DTWKUNHWSA-N 0 0 205.323 1.457 50 0 BDAARN C[C@H]1CC[C@H](OC(=O)c2cnn(C)c2)C1 ZINC000097234693 177205889 /nfs/dbraw/zinc/20/58/89/177205889.db2.gz QQSVSQARESGJCR-WPRPVWTQSA-N 0 0 208.261 1.766 50 0 BDAARN C[C@H]1CCc2c(sc(N)c2C(N)=O)C1 ZINC000000334758 177209251 /nfs/dbraw/zinc/20/92/51/177209251.db2.gz LSRQCZCDBRHPHQ-YFKPBYRVSA-N 0 0 210.302 1.554 50 0 aggregator BDAARN C[C@@H]1CCC[C@H]1NC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000078519912 177220373 /nfs/dbraw/zinc/22/03/73/177220373.db2.gz YPOIGPYCGQRJKZ-WISYIIOYSA-N 0 0 240.347 1.994 50 0 BDAARN C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O ZINC000066354196 177222110 /nfs/dbraw/zinc/22/21/10/177222110.db2.gz PSDMSGJMWVMEMV-IUCAKERBSA-N 0 0 215.293 1.624 50 0 BDAARN C[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O ZINC000021298362 177222269 /nfs/dbraw/zinc/22/22/69/177222269.db2.gz VWSBNWIPICCWAM-QMMMGPOBSA-N 0 0 213.277 1.832 50 0 BDAARN C[C@H]1CN(C(=O)[C@@H]2CSCN2)c2ccccc21 ZINC000074911673 177222906 /nfs/dbraw/zinc/22/29/06/177222906.db2.gz CYVKKGRDFBPJNM-ONGXEEELSA-N 0 0 248.351 1.799 50 0 BDAARN C[C@@H]1CN(C(=O)[C@H]2CC=CCC2)C[C@H](C)O1 ZINC000032843937 177224400 /nfs/dbraw/zinc/22/44/00/177224400.db2.gz CNZISIKTLHAHBJ-TUAOUCFPSA-N 0 0 223.316 1.979 50 0 BDAARN 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O=C(CCn1cncn1)N1CCCCCCC1 ZINC000032895659 343243644 /nfs/dbraw/zinc/24/36/44/343243644.db2.gz WEGHXMMYPWUGPK-UHFFFAOYSA-N 0 0 236.319 1.461 50 0 BDAARN CC(C)(C)OC(=O)N1CCC(=O)[C@@H](F)C1 ZINC000032915007 343244194 /nfs/dbraw/zinc/24/41/94/343244194.db2.gz JZNWQLLPLOQGOI-ZETCQYMHSA-N 0 0 217.240 1.534 50 0 BDAARN CCc1cc([C@H]2CCCN2S(C)(=O)=O)on1 ZINC000033270422 343250302 /nfs/dbraw/zinc/25/03/02/343250302.db2.gz KQYWCDVLPGQHRW-SECBINFHSA-N 0 0 244.316 1.334 50 0 BDAARN Cc1cc(C)nc([S@@](=O)C(F)F)n1 ZINC000001238757 343270698 /nfs/dbraw/zinc/27/06/98/343270698.db2.gz RYUVHTDIDDPWSN-CYBMUJFWSA-N 0 0 206.217 1.424 50 0 BDAARN COC(=O)CC[C@@]1(C)CN(C)[C@@H](C)CC1=O ZINC000004020251 343272764 /nfs/dbraw/zinc/27/27/64/343272764.db2.gz KIOGZDPPKUPOPV-CABZTGNLSA-N 0 0 227.304 1.239 50 0 BDAARN CC(C)c1ccc([C@@H]2[N-]C(=S)[NH+]=C(N)N2)cc1 ZINC000034926958 343280438 /nfs/dbraw/zinc/28/04/38/343280438.db2.gz FSMMSEOGNZUBRM-JTQLQIEISA-N 0 0 248.355 1.601 50 0 BDAARN Cc1cccnc1CC(=O)N[C@@H](C)C(C)(C)O 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/nfs/dbraw/zinc/29/14/10/343291410.db2.gz GVLLTKCAVWKWAA-UHFFFAOYSA-N 0 0 244.250 1.636 50 0 BDAARN O=c1[nH]nc(SC[C@@H]2CCCO2)n1C1CC1 ZINC000008504477 343297139 /nfs/dbraw/zinc/29/71/39/343297139.db2.gz YESJEVCENALOHW-QMMMGPOBSA-N 0 0 241.316 1.177 50 0 BDAARN Fc1cc(I)c(F)cn1 ZINC000035569354 343297871 /nfs/dbraw/zinc/29/78/71/343297871.db2.gz OBVRKNZQNKGNTQ-UHFFFAOYSA-N 0 0 240.978 1.964 50 0 BDAARN COc1ccc(CNc2n[nH]c(C)n2)cc1 ZINC000035684088 343301824 /nfs/dbraw/zinc/30/18/24/343301824.db2.gz CCIVYBGZFIXWCS-UHFFFAOYSA-N 0 0 218.260 1.734 50 0 BDAARN O=C([O-])c1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000036379608 343317404 /nfs/dbraw/zinc/31/74/04/343317404.db2.gz JTDPUECZOFOMOS-UHFFFAOYSA-N 0 0 249.310 1.589 50 0 BDAARN Cc1c[nH]c(=O)n1-c1ccc(F)c(F)c1 ZINC000038342106 343374274 /nfs/dbraw/zinc/37/42/74/343374274.db2.gz ZPKNGZFWHGBTBS-UHFFFAOYSA-N 0 0 210.183 1.752 50 0 BDAARN CC(C)(C)N1C(=O)c2ccccc2[C@@H]1O ZINC000038416863 343375034 /nfs/dbraw/zinc/37/50/34/343375034.db2.gz 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O=C(Cc1ccoc1)N1CCC[C@@H]1CF ZINC000334269014 352904738 /nfs/dbraw/zinc/90/47/38/352904738.db2.gz QDTQLIIGEYKOJR-SNVBAGLBSA-N 0 0 211.236 1.783 50 0 BDAARN Cc1ccc(C(=O)NC2(C(F)F)CC2)cn1 ZINC000334368665 353023097 /nfs/dbraw/zinc/02/30/97/353023097.db2.gz SQXSNEYTEINHMH-UHFFFAOYSA-N 0 0 226.226 1.918 50 0 BDAARN Cn1nnc(NC(=O)c2cccc(Cl)c2)n1 ZINC000000533472 180862252 /nfs/dbraw/zinc/86/22/52/180862252.db2.gz PEHDZCLTOQFNEN-UHFFFAOYSA-N 0 0 237.650 1.116 50 0 BDAARN CC(C)S(=O)(=O)N(C)C(=O)C[C@@H]1C=CCC1 ZINC000079052365 538109537 /nfs/dbraw/zinc/10/95/37/538109537.db2.gz AWUZWJGYASYJND-SNVBAGLBSA-N 0 0 245.344 1.539 50 0 BDAARN C[C@@H](C(=O)N1CCCC1)N1CCCCC1=O ZINC000075445248 538109860 /nfs/dbraw/zinc/10/98/60/538109860.db2.gz CFFKKAGYLVSGQG-JTQLQIEISA-N 0 0 224.304 1.010 50 0 BDAARN Cn1nnnc1SCc1ccccc1 ZINC000002699388 180876717 /nfs/dbraw/zinc/87/67/17/180876717.db2.gz JEKXHNRBOABNHM-UHFFFAOYSA-N 0 0 206.274 1.502 50 0 BDAARN Cc1ccsc1C(=O)N1CCO[C@@H](C)C1 ZINC000040480967 188256313 /nfs/dbraw/zinc/25/63/13/188256313.db2.gz SWGQVFOLMLOJAZ-VIFPVBQESA-N 0 0 225.313 1.917 50 0 BDAARN Ic1ccnn1CC1CC1 ZINC000074937922 188307576 /nfs/dbraw/zinc/30/75/76/188307576.db2.gz ZHDDOQWIKLEOBV-UHFFFAOYSA-N 0 0 248.067 1.898 50 0 BDAARN CC(C)=CC/C=C1\CC[C@@H]2C(=O)NNC(=O)[C@@H]2C1 ZINC000004025529 188268783 /nfs/dbraw/zinc/26/87/83/188268783.db2.gz MZHLVDSULNRDBL-RGEGJOEESA-N 0 0 248.326 1.846 50 0 biogenic BDAARN COc1ccc(C[C@@H]2CCC(=O)O2)c(OC)c1 ZINC000000097092 188272558 /nfs/dbraw/zinc/27/25/58/188272558.db2.gz DIBOBZWXYMABIA-NSHDSACASA-N 0 0 236.267 1.952 50 0 BDAARN COc1ccc2[nH]c(C(=O)[O-])c(CC[NH3+])c2c1 ZINC000000075083 188272622 /nfs/dbraw/zinc/27/26/22/188272622.db2.gz FBEQOUNJJYSFJU-UHFFFAOYSA-N 0 0 234.255 1.376 50 0 biogenic BDAARN C=CC(=O)Nc1ccc(OC)cc1OC ZINC000000454700 188273544 /nfs/dbraw/zinc/27/35/44/188273544.db2.gz HBRTUGSWJCAKRP-UHFFFAOYSA-N 0 0 207.229 1.828 50 0 BDAARN COc1ccccc1NC(=O)[C@@H]1CCOC1=O ZINC000000345829 188273663 /nfs/dbraw/zinc/27/36/63/188273663.db2.gz KTCGESLIPSZYEW-QMMMGPOBSA-N 0 0 235.239 1.197 50 0 BDAARN CCn1ncc(Br)c1C=O ZINC000002559426 188274678 /nfs/dbraw/zinc/27/46/78/188274678.db2.gz KDZYNSUALWYJIU-UHFFFAOYSA-N 0 0 203.039 1.478 50 0 BDAARN Cc1ccc(OCn2cc(N)cn2)cc1 ZINC000002535048 188274820 /nfs/dbraw/zinc/27/48/20/188274820.db2.gz MZRFZQVNOVSKLV-UHFFFAOYSA-N 0 0 203.245 1.810 50 0 BDAARN CC(=O)OCC(=O)Nc1cccc(C(C)=O)c1 ZINC000003376994 188275686 /nfs/dbraw/zinc/27/56/86/188275686.db2.gz JMAZFKZJLBTGAO-UHFFFAOYSA-N 0 0 235.239 1.391 50 0 BDAARN CSc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000003679854 188275827 /nfs/dbraw/zinc/27/58/27/188275827.db2.gz CYPJHFKIGWANKM-SECBINFHSA-N 0 0 211.286 1.363 50 0 BDAARN C(=Cc1ccccc1)CNc1nn[nH]n1 ZINC000004897455 188276289 /nfs/dbraw/zinc/27/62/89/188276289.db2.gz ZNIMLGFSORUQOE-QPJJXVBHSA-N 0 0 201.233 1.325 50 0 BDAARN CCc1ccc(OCC[NH2+]CCOC)cc1 ZINC000005658148 188277527 /nfs/dbraw/zinc/27/75/27/188277527.db2.gz WOOUGDXTMPEEPP-UHFFFAOYSA-N 0 0 223.316 1.864 50 0 BDAARN Cc1ccc(OCC2N=NC(=S)N2C)cc1 ZINC000005730527 188277640 /nfs/dbraw/zinc/27/76/40/188277640.db2.gz UJGSEVWOQOHWGU-UHFFFAOYSA-N 0 0 235.312 1.991 50 0 BDAARN COc1ccc(CNC(=O)C2=COCCO2)cc1 ZINC000005681211 188277934 /nfs/dbraw/zinc/27/79/34/188277934.db2.gz RKNRNNJBOUEUCF-UHFFFAOYSA-N 0 0 249.266 1.200 50 0 BDAARN CC(=O)N[C@@H]1C(C)=C(C)C(=O)N1CCC(C)C ZINC000009659415 188278551 /nfs/dbraw/zinc/27/85/51/188278551.db2.gz ORXHDYZLYOOJEK-LBPRGKRZSA-N 0 0 238.331 1.673 50 0 BDAARN CC(=O)C[C@@]1(O)C(=O)Nc2ccc(Cl)cc21 ZINC000009319511 188278755 /nfs/dbraw/zinc/27/87/55/188278755.db2.gz ZSAGYDHNYJBYTB-NSHDSACASA-N 0 0 239.658 1.459 50 0 BDAARN C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCO1 ZINC000036076077 188278870 /nfs/dbraw/zinc/27/88/70/188278870.db2.gz RZSOQHCGAATZHS-QMMMGPOBSA-N 0 0 241.237 1.826 50 0 BDAARN CC(=O)N1CCO[C@@H](Cc2ccccc2)C1 ZINC000012385484 188279123 /nfs/dbraw/zinc/27/91/23/188279123.db2.gz YKHJRGFYXNIMBN-ZDUSSCGKSA-N 0 0 219.284 1.476 50 0 BDAARN CC(=O)NCCNC(=O)c1ccc(C)cc1C ZINC000013023021 188279185 /nfs/dbraw/zinc/27/91/85/188279185.db2.gz WJRQZDRMCLCBSP-UHFFFAOYSA-N 0 0 234.299 1.169 50 0 BDAARN CC(=O)N1CCO[C@H](Cc2ccccc2)C1 ZINC000012385485 188279195 /nfs/dbraw/zinc/27/91/95/188279195.db2.gz YKHJRGFYXNIMBN-CYBMUJFWSA-N 0 0 219.284 1.476 50 0 BDAARN CC(=O)Cn1ncc(Cl)c(Cl)c1=O ZINC000012351637 188279810 /nfs/dbraw/zinc/27/98/10/188279810.db2.gz SANUBZIVOXVSHK-UHFFFAOYSA-N 0 0 221.043 1.139 50 0 BDAARN CC(=O)Nc1ccc(CC(=O)NC(C)C)cc1 ZINC000012948693 188279917 /nfs/dbraw/zinc/27/99/17/188279917.db2.gz QWMJRXRQJAUWPI-UHFFFAOYSA-N 0 0 234.299 1.712 50 0 BDAARN CC1(C)NC(=O)N(C[C@@H](O)c2ccccc2)C1=O ZINC000024087725 188282627 /nfs/dbraw/zinc/28/26/27/188282627.db2.gz DWJRWNGNLAKLLW-SNVBAGLBSA-N 0 0 248.282 1.050 50 0 BDAARN CC(C)(CO)Cn1cnc2ccccc2c1=O ZINC000032517970 188284321 /nfs/dbraw/zinc/28/43/21/188284321.db2.gz QJDSFIPVZHUUTL-UHFFFAOYSA-N 0 0 232.283 1.415 50 0 BDAARN CC(=O)Nc1ccc(C[C@H](C)NC(C)=O)cc1 ZINC000075252418 188289535 /nfs/dbraw/zinc/28/95/35/188289535.db2.gz SKXOLOWCOTYMEO-VIFPVBQESA-N 0 0 234.299 1.712 50 0 BDAARN CCCCOc1ccc(S(=O)(=O)NC)cc1 ZINC000077393854 188290565 /nfs/dbraw/zinc/29/05/65/188290565.db2.gz CQUNGSHOENNUCJ-UHFFFAOYSA-N 0 0 243.328 1.774 50 0 BDAARN CC(C)[C@H](C)NC(=O)/C=C/c1cnn(C)c1 ZINC000040488999 188291493 /nfs/dbraw/zinc/29/14/93/188291493.db2.gz DASYVKKVHZRJGH-PORFMDCZSA-N 0 0 221.304 1.594 50 0 BDAARN CC(=O)Cn1nc(-c2ccccc2F)ccc1=O ZINC000044892558 188297082 /nfs/dbraw/zinc/29/70/82/188297082.db2.gz XSSIUIFQSSSIOX-UHFFFAOYSA-N 0 0 246.241 1.638 50 0 BDAARN C(Sc1nnnn1C1CC1)[C@H]1CCCCO1 ZINC000048396190 188297399 /nfs/dbraw/zinc/29/73/99/188297399.db2.gz AYOFBCSRFNUUKV-SECBINFHSA-N 0 0 240.332 1.669 50 0 BDAARN Cc1ccc(C(=O)N2C[C@@H](C)OC[C@@H]2C)o1 ZINC000045444949 188297746 /nfs/dbraw/zinc/29/77/46/188297746.db2.gz PRZXELGGUYUWHV-WCBMZHEXSA-N 0 0 223.272 1.837 50 0 BDAARN O=C(CC1CCCC1)NC[C@H]1CCCO1 ZINC000058299654 188302093 /nfs/dbraw/zinc/30/20/93/188302093.db2.gz NEWDTDRCEPRVLY-LLVKDONJSA-N 0 0 211.305 1.862 50 0 BDAARN CC(=O)Cn1cc(C(F)(F)F)ccc1=O ZINC000069198909 188305183 /nfs/dbraw/zinc/30/51/83/188305183.db2.gz LRWDLCILKPDSMB-UHFFFAOYSA-N 0 0 219.162 1.456 50 0 BDAARN C/C(=C\C(=O)OCCN1CCOC1=O)C1CC1 ZINC000095954579 188320918 /nfs/dbraw/zinc/32/09/18/188320918.db2.gz RBKGBVKUAQGJRD-CMDGGOBGSA-N 0 0 239.271 1.338 50 0 BDAARN CC(C)(C)[C@H](CCO)NC(=O)c1ccc[nH]1 ZINC000095993437 188321409 /nfs/dbraw/zinc/32/14/09/188321409.db2.gz FRHRRBZSUJVXMN-JTQLQIEISA-N 0 0 224.304 1.542 50 0 BDAARN CC(C)=C[C@@H]1[C@@H](C(=O)NCc2cn[nH]n2)C1(C)C ZINC000097011259 188321946 /nfs/dbraw/zinc/32/19/46/188321946.db2.gz BOGYLNNCEJOBKP-MNOVXSKESA-N 0 0 248.330 1.659 50 0 BDAARN O=C([O-])[C@H]1[NH2+]CC[C@@H]1c1cccc(F)c1 ZINC000083987290 188317354 /nfs/dbraw/zinc/31/73/54/188317354.db2.gz CHUPKCBCMLACTB-ZJUUUORDSA-N 0 0 209.220 1.356 50 0 BDAARN CC(C)c1cnc(CSC[C@H](O)CO)o1 ZINC000089893515 188317716 /nfs/dbraw/zinc/31/77/16/188317716.db2.gz HCESARNYJVIYIT-MRVPVSSYSA-N 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CCCCCc1nn2c(nc(O)cc2=O)s1 ZINC000004031226 188332804 /nfs/dbraw/zinc/33/28/04/188332804.db2.gz ZDXRXNBOUIDUDC-UHFFFAOYSA-N 0 0 239.300 1.742 50 0 BDAARN CC(=O)NCCc1nc2cc(F)ccc2[nH]1 ZINC000012251335 188333433 /nfs/dbraw/zinc/33/34/33/188333433.db2.gz ALRVDOVQQFJFAH-UHFFFAOYSA-N 0 0 221.235 1.381 50 0 BDAARN CC(=O)NC(NC(C)=O)c1ccc(F)cc1 ZINC000000284025 188334127 /nfs/dbraw/zinc/33/41/27/188334127.db2.gz RWLGNHLTOJAVFD-UHFFFAOYSA-N 0 0 224.235 1.097 50 0 BDAARN COc1ccc(O[C@H](C)C(=O)NC(C)C)cc1 ZINC000000514397 188334465 /nfs/dbraw/zinc/33/44/65/188334465.db2.gz WDUBUWWGEBOUIV-SNVBAGLBSA-N 0 0 237.299 1.987 50 0 BDAARN CCOC(=O)C(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000002772607 188336084 /nfs/dbraw/zinc/33/60/84/188336084.db2.gz RSGNJLDJCYZTNT-RKDXNWHRSA-N 0 0 213.277 1.054 50 0 BDAARN Cc1cccc(C)c1NC(=O)C1=NCCN1 ZINC000003178280 188336207 /nfs/dbraw/zinc/33/62/07/188336207.db2.gz YKEYJGXEPMWSMY-UHFFFAOYSA-N 0 0 217.272 1.244 50 0 BDAARN CC(C)Cc1cc(C(=O)O[C@H]2CCOC2)n[nH]1 ZINC000107017075 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383963954 /nfs/dbraw/zinc/96/39/54/383963954.db2.gz VTLNUIBHKKHHKE-QMMMGPOBSA-N 0 0 210.233 1.264 50 0 BDAARN CCOc1cccc2sc(=NN)[nH]c21 ZINC000002455646 383964280 /nfs/dbraw/zinc/96/42/80/383964280.db2.gz JMUUSQSFBDDCHL-UHFFFAOYSA-N 0 0 209.274 1.981 50 0 BDAARN CC[C@@H](C)c1ccc(S(=O)(=O)NN)cc1 ZINC000002569078 383975168 /nfs/dbraw/zinc/97/51/68/383975168.db2.gz UDBATFUGGFUTDH-MRVPVSSYSA-N 0 0 228.317 1.352 50 0 BDAARN Cn1nc(OCC(=O)NC2CC2)c2ccccc21 ZINC000226754928 384026788 /nfs/dbraw/zinc/02/67/88/384026788.db2.gz VGKNGRQBIXBHCX-UHFFFAOYSA-N 0 0 245.282 1.231 50 0 BDAARN CC(=O)N1CC[C@@H](Cc2ncc(C)n2C2CC2)C1 ZINC000257182270 384023395 /nfs/dbraw/zinc/02/33/95/384023395.db2.gz OVISJHDAJGAIFY-LBPRGKRZSA-N 0 0 247.342 1.937 50 0 BDAARN CC(=O)NCc1nnc(C(C)(C)C)s1 ZINC000089962749 384015165 /nfs/dbraw/zinc/01/51/65/384015165.db2.gz QQFGQRHOMQTFIX-UHFFFAOYSA-N 0 0 213.306 1.472 50 0 BDAARN CS(=O)(=O)Cc1c(F)cccc1F ZINC000004290599 384053290 /nfs/dbraw/zinc/05/32/90/384053290.db2.gz 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/nfs/dbraw/zinc/85/16/60/180851660.db2.gz HCIRDNZGVCMKAU-UHFFFAOYSA-N 0 0 202.217 1.067 50 0 BDAARN Cc1cccnc1C(=O)NCCc1ncc[nH]1 ZINC000135810935 353149426 /nfs/dbraw/zinc/14/94/26/353149426.db2.gz BMDJKGBBTWMGIP-UHFFFAOYSA-N 0 0 230.271 1.086 50 0 BDAARN CC(C)N(C)C(=O)[C@@H](C)N(C)c1ccn(C)n1 ZINC000285229034 188267689 /nfs/dbraw/zinc/26/76/89/188267689.db2.gz XYPGNNKNPKVIIT-SNVBAGLBSA-N 0 0 238.335 1.112 50 0 BDAARN CC(C)=CC/C=C1\CC[C@H]2C(=O)NNC(=O)[C@H]2C1 ZINC000002105824 188269325 /nfs/dbraw/zinc/26/93/25/188269325.db2.gz MZHLVDSULNRDBL-SRXIBPRUSA-N 0 0 248.326 1.846 50 0 biogenic BDAARN C[C@H]1[NH2+][C@H](C(=O)[O-])Cc2c3ccccc3[nH]c21 ZINC000000037831 188272483 /nfs/dbraw/zinc/27/24/83/188272483.db2.gz ZUPHXNBLQCSEIA-HQJQHLMTSA-N 0 0 230.267 1.828 50 0 endogenous,in-man BDAARN CC(=O)Nc1ccc2oc(=O)ccc2c1 ZINC000000177944 188272499 /nfs/dbraw/zinc/27/24/99/188272499.db2.gz UCNNBCBFCASUHR-UHFFFAOYSA-N 0 0 203.197 1.751 50 0 BDAARN CC(=O)Nc1ccc(Cl)c(C(N)=O)c1 ZINC000000295974 188272520 /nfs/dbraw/zinc/27/25/20/188272520.db2.gz SEWIUVSYJNFKKE-UHFFFAOYSA-N 0 0 212.636 1.397 50 0 BDAARN CC(C)(CO)NC(=O)Nc1ccccc1 ZINC000000395850 188273179 /nfs/dbraw/zinc/27/31/79/188273179.db2.gz OMOVNZOSGRVZPV-UHFFFAOYSA-N 0 0 208.261 1.579 50 0 BDAARN C=CC(=O)OCC(C)(C)COC(=O)C=C ZINC000001632622 188273789 /nfs/dbraw/zinc/27/37/89/188273789.db2.gz MXFQRSUWYYSPOC-UHFFFAOYSA-N 0 0 212.245 1.471 50 0 BDAARN COc1c2c(c(CO)cc1C)[C@@H](OC)OC2=O ZINC000002519640 188274856 /nfs/dbraw/zinc/27/48/56/188274856.db2.gz GAPMTIQSFBGAFF-LBPRGKRZSA-N 0 0 238.239 1.311 50 0 BDAARN Cc1nn(C)c(=O)n1-c1ccc(Cl)cc1 ZINC000004072940 188275512 /nfs/dbraw/zinc/27/55/12/188275512.db2.gz YNQQKMBICQHZMJ-UHFFFAOYSA-N 0 0 223.663 1.533 50 0 BDAARN Cc1ccc(OCC(=O)Nn2cnnc2)cc1C ZINC000003378745 188275890 /nfs/dbraw/zinc/27/58/90/188275890.db2.gz FJCPQSOSHANCPR-UHFFFAOYSA-N 0 0 246.270 1.044 50 0 BDAARN CC(=O)Oc1ccc2nc(C)oc(=O)c2c1 ZINC000005943300 188277616 /nfs/dbraw/zinc/27/76/16/188277616.db2.gz 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50 0 BDAARN CC(=O)Oc1cnc(Br)s1 ZINC000012359407 188282776 /nfs/dbraw/zinc/28/27/76/188282776.db2.gz HCLZZIJEXPCFKP-UHFFFAOYSA-N 0 0 222.063 1.831 50 0 BDAARN CC(C)(O)C1=NC(C)(C)N(O)C1(C)C ZINC000025721111 188283382 /nfs/dbraw/zinc/28/33/82/188283382.db2.gz AYVYSNXZAPHUTE-UHFFFAOYSA-N 0 0 200.282 1.418 50 0 BDAARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CO ZINC000026893737 188283410 /nfs/dbraw/zinc/28/34/10/188283410.db2.gz FMATXKUIGQODAH-OUAUKWLOSA-N 0 0 214.305 1.983 50 0 BDAARN CC(=O)N1CCN(Cc2cc(C)ccc2C)CC1 ZINC000023281344 188283412 /nfs/dbraw/zinc/28/34/12/188283412.db2.gz KDLAODMDHLOLEQ-UHFFFAOYSA-N 0 0 246.354 1.968 50 0 BDAARN CS(=O)(=O)N[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000098009539 538114785 /nfs/dbraw/zinc/11/47/85/538114785.db2.gz BALGBIZLGPEVGV-NXEZZACHSA-N 0 0 245.731 1.745 50 0 BDAARN COCCn1cnc2scc(C)c2c1=O ZINC000032565465 188284283 /nfs/dbraw/zinc/28/42/83/188284283.db2.gz CGSKOLZVOBMICA-UHFFFAOYSA-N 0 0 224.285 1.413 50 0 BDAARN CCc1nc(C(=O)N2CC[C@]3(CCOC3)C2)c[nH]1 ZINC000098019141 538114799 /nfs/dbraw/zinc/11/47/99/538114799.db2.gz AHLFBKVFMWDQMM-ZDUSSCGKSA-N 0 0 249.314 1.225 50 0 BDAARN COc1nc(Br)ccc1N ZINC000034781171 188285454 /nfs/dbraw/zinc/28/54/54/188285454.db2.gz HSVYYOLSYNEVSP-UHFFFAOYSA-N 0 0 203.039 1.435 50 0 BDAARN CC(C)[C@@](C)(O)CNC(=O)/C=C/c1ccco1 ZINC000075254817 188288930 /nfs/dbraw/zinc/28/89/30/188288930.db2.gz HRAGVENSTOQXRN-YBJDMEARSA-N 0 0 237.299 1.816 50 0 BDAARN Cc1nn(Cc2ccccc2Cl)c(=O)n1C ZINC000075251234 188289186 /nfs/dbraw/zinc/28/91/86/188289186.db2.gz RFPXKZUAPXDFFV-UHFFFAOYSA-N 0 0 237.690 1.592 50 0 BDAARN CC(=O)Nc1ccccc1-c1ncc[nH]c1=O ZINC000075259987 188289335 /nfs/dbraw/zinc/28/93/35/188289335.db2.gz ZGHQMTRHBOKBGG-UHFFFAOYSA-N 0 0 229.239 1.395 50 0 BDAARN COc1ccc(C(=O)c2ccco2)cn1 ZINC000043210672 188295445 /nfs/dbraw/zinc/29/54/45/188295445.db2.gz QUMUNJFKCHRNIO-UHFFFAOYSA-N 0 0 203.197 1.914 50 0 BDAARN Cc1cc(N)n([C@@H](C)c2cnn(C)c2)n1 ZINC000044500789 188296637 /nfs/dbraw/zinc/29/66/37/188296637.db2.gz HURNFJNJTKPARW-QMMMGPOBSA-N 0 0 205.265 1.117 50 0 BDAARN Cc1nc(Br)cn2ccnc12 ZINC000044120681 188296758 /nfs/dbraw/zinc/29/67/58/188296758.db2.gz GXWNSJYVSIJRLS-UHFFFAOYSA-N 0 0 212.050 1.800 50 0 BDAARN COCCn1cnc2ccc(F)cc2c1=O ZINC000044632598 188296841 /nfs/dbraw/zinc/29/68/41/188296841.db2.gz OHDMLWMWRHSWBD-UHFFFAOYSA-N 0 0 222.219 1.182 50 0 BDAARN CC(=O)NCc1ccc(-n2cccn2)cc1 ZINC000045746693 188297552 /nfs/dbraw/zinc/29/75/52/188297552.db2.gz MYJROBKMPZZHAC-UHFFFAOYSA-N 0 0 215.256 1.508 50 0 BDAARN C[C@@H]1C[C@@H](c2cccc(F)c2)N(CC(N)=O)C1 ZINC000075843348 188308296 /nfs/dbraw/zinc/30/82/96/188308296.db2.gz HXBIWYGEQCCBAI-SKDRFNHKSA-N 0 0 236.290 1.694 50 0 BDAARN C[C@H]1NCCn2c(C3CCCC3)nnc21 ZINC000053710646 188300331 /nfs/dbraw/zinc/30/03/31/188300331.db2.gz SKGNSJFJRJUZCC-MRVPVSSYSA-N 0 0 206.293 1.600 50 0 BDAARN CC(C)N(C(=O)[C@@H](C)S(C)(=O)=O)C(C)C ZINC000058611434 188302057 /nfs/dbraw/zinc/30/20/57/188302057.db2.gz AYLKPNUSCREPMR-SECBINFHSA-N 0 0 235.349 1.065 50 0 BDAARN COc1cnc(Br)c(N)c1 ZINC000059269015 188302674 /nfs/dbraw/zinc/30/26/74/188302674.db2.gz CVYWULFZGZRVCV-UHFFFAOYSA-N 0 0 203.039 1.435 50 0 BDAARN CC(=O)N(CC(N)=O)c1cccc2ccccc21 ZINC000069949513 188305141 /nfs/dbraw/zinc/30/51/41/188305141.db2.gz LUPBGUYSNCTRMU-UHFFFAOYSA-N 0 0 242.278 1.678 50 0 BDAARN CC(=O)N1CCC[C@@H](c2cncc(Cl)n2)C1 ZINC000072343901 188306765 /nfs/dbraw/zinc/30/67/65/188306765.db2.gz GSYMNZZXFAJFAW-SECBINFHSA-N 0 0 239.706 1.856 50 0 BDAARN Brc1nnc(N2CCCC2)s1 ZINC000072137435 188307003 /nfs/dbraw/zinc/30/70/03/188307003.db2.gz ZJKUKIRCJIXIHH-UHFFFAOYSA-N 0 0 234.122 1.901 50 0 BDAARN CC(=O)N1CCN(c2nc(C)cs2)CC1 ZINC000040489967 188307317 /nfs/dbraw/zinc/30/73/17/188307317.db2.gz QBJGWMYPNOCGKW-UHFFFAOYSA-N 0 0 225.317 1.120 50 0 BDAARN COc1ncc(Br)c(C)c1N ZINC000095494841 188320558 /nfs/dbraw/zinc/32/05/58/188320558.db2.gz PFIKOULGWGXGPH-UHFFFAOYSA-N 0 0 217.066 1.743 50 0 BDAARN OCc1ccnc(Br)c1F ZINC000095616310 188320756 /nfs/dbraw/zinc/32/07/56/188320756.db2.gz PESRNDDYOHOPPV-UHFFFAOYSA-N 0 0 206.014 1.476 50 0 BDAARN COc1ccc(CCn2nnnc2C)cc1 ZINC000095982006 188321208 /nfs/dbraw/zinc/32/12/08/188321208.db2.gz BEGKJXMOZWEURF-UHFFFAOYSA-N 0 0 218.260 1.233 50 0 BDAARN Brc1nc2c(s1)COCC2 ZINC000075842523 188309063 /nfs/dbraw/zinc/30/90/63/188309063.db2.gz WRFXNDSVRFCYJZ-UHFFFAOYSA-N 0 0 220.091 1.978 50 0 BDAARN Cc1cccc(CS(=O)(=O)[C@H](C)[C@H](C)O)c1 ZINC000076065241 188309771 /nfs/dbraw/zinc/30/97/71/188309771.db2.gz OEJFFCGVTKDEQO-WDEREUQCSA-N 0 0 242.340 1.679 50 0 BDAARN CC(=O)CCN(C)C(=O)OC(C)(C)C ZINC000082382187 188312507 /nfs/dbraw/zinc/31/25/07/188312507.db2.gz XIYYCJHSYGWXMA-UHFFFAOYSA-N 0 0 201.266 1.832 50 0 BDAARN COc1ccccc1C[C@@H](C)[N@H+](C)CC(=O)[O-] ZINC000086725856 188317620 /nfs/dbraw/zinc/31/76/20/188317620.db2.gz MKEPRRYIAXHMPC-SNVBAGLBSA-N 0 0 237.299 1.643 50 0 BDAARN CC(C)C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000089821110 188318224 /nfs/dbraw/zinc/31/82/24/188318224.db2.gz OZKXFILJKXZBOS-JTQLQIEISA-N 0 0 219.350 1.704 50 0 BDAARN Cc1cc(Br)c2n[nH]c(=O)n2c1 ZINC000095616396 188319869 /nfs/dbraw/zinc/31/98/69/188319869.db2.gz MLCZFBJAGPGWML-UHFFFAOYSA-N 0 0 228.049 1.094 50 0 BDAARN C[C@H](NC(=O)C1CCC1)C(=O)OC[C@@H]1C[C@@H]1C ZINC000106867354 188324878 /nfs/dbraw/zinc/32/48/78/188324878.db2.gz GNXCLWYQFIAXLU-QXEWZRGKSA-N 0 0 239.315 1.490 50 0 BDAARN Cc1cnc(NC(=O)Cn2ccccc2=O)s1 ZINC000012737160 353361702 /nfs/dbraw/zinc/36/17/02/353361702.db2.gz GMKRIXNUIGTYCY-UHFFFAOYSA-N 0 0 249.295 1.252 50 0 BDAARN O=C(CC1CCCC1)NCC1(CO)CC1 ZINC000049461647 188327696 /nfs/dbraw/zinc/32/76/96/188327696.db2.gz MBZLGYCRXITCPO-UHFFFAOYSA-N 0 0 211.305 1.455 50 0 BDAARN Cn1ccnc1C(=O)Nc1ccccc1 ZINC000006423734 188332140 /nfs/dbraw/zinc/33/21/40/188332140.db2.gz JJZPMYSCNBKVOQ-UHFFFAOYSA-N 0 0 201.229 1.672 50 0 BDAARN CC(C)[C@H](NC(N)=O)C(=O)NC1CCCCC1 ZINC000003284125 188332314 /nfs/dbraw/zinc/33/23/14/188332314.db2.gz LSZBBTJKJMVCNS-JTQLQIEISA-N 0 0 241.335 1.128 50 0 BDAARN Cc1nn(C)cc1CNC(=O)CC(C)(C)C ZINC000012009322 188340675 /nfs/dbraw/zinc/34/06/75/188340675.db2.gz UIPOIQKRCNWREP-UHFFFAOYSA-N 0 0 223.320 1.781 50 0 BDAARN O=c1ncc(-c2nc3ccccc3o2)c[nH]1 ZINC000005323810 188333078 /nfs/dbraw/zinc/33/30/78/188333078.db2.gz KYJHBZYFZYNTPE-UHFFFAOYSA-N 0 0 213.196 1.990 50 0 BDAARN CC(=O)[C@H]1C[C@@H](c2ccccc2)C(=O)O1 ZINC000000487799 188334287 /nfs/dbraw/zinc/33/42/87/188334287.db2.gz MQUNWUCIENKGJI-WDEREUQCSA-N 0 0 204.225 1.675 50 0 biogenic BDAARN CCCCO[C@@H](C)n1cc(F)c(=O)[nH]c1=O ZINC000002943337 188336169 /nfs/dbraw/zinc/33/61/69/188336169.db2.gz ZVCTZRNYMFGWGV-ZETCQYMHSA-N 0 0 230.239 1.011 50 0 BDAARN COc1ccc(CCC(=O)N(C)C)cc1 ZINC000006701941 188337376 /nfs/dbraw/zinc/33/73/76/188337376.db2.gz VHPPUVKBWPVSLT-UHFFFAOYSA-N 0 0 207.273 1.716 50 0 BDAARN CC(=O)COc1ccc2c(c1F)CCC2=O ZINC000335016090 188356140 /nfs/dbraw/zinc/35/61/40/188356140.db2.gz AJRLYKXPMGKESL-UHFFFAOYSA-N 0 0 222.215 1.922 50 0 BDAARN CCn1ccc(C(=O)Nc2nccc(C)n2)n1 ZINC000027971207 188357132 /nfs/dbraw/zinc/35/71/32/188357132.db2.gz 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384186271 /nfs/dbraw/zinc/18/62/71/384186271.db2.gz SFJVDTLZHZJCAT-UHFFFAOYSA-N 0 0 210.302 1.616 50 0 BDAARN Cc1ccnc(OCC(=O)Nc2cccnc2)n1 ZINC000072437291 384223992 /nfs/dbraw/zinc/22/39/92/384223992.db2.gz PYLHZVSSJBRXAQ-UHFFFAOYSA-N 0 0 244.254 1.198 50 0 BDAARN CCc1cc(N[C@H]2CCC[C@H]2O)n2nccc2n1 ZINC000072481076 384224234 /nfs/dbraw/zinc/22/42/34/384224234.db2.gz OHQJKAQWCDSMOS-WDEREUQCSA-N 0 0 246.314 1.617 50 0 BDAARN Cc1c[nH]nc1C(=O)N[C@H]1CCOC(C)(C)C1 ZINC000408515709 384271298 /nfs/dbraw/zinc/27/12/98/384271298.db2.gz JNCZWQWWJWTWOU-VIFPVBQESA-N 0 0 237.303 1.406 50 0 BDAARN O=C1c2cccnc2C(=O)N1c1nccs1 ZINC000000070129 384273794 /nfs/dbraw/zinc/27/37/94/384273794.db2.gz DWDJKQWXQZEDQN-UHFFFAOYSA-N 0 0 231.236 1.339 50 0 BDAARN COC(=O)c1ccc(-c2nc(C)no2)cc1 ZINC000012370449 384314776 /nfs/dbraw/zinc/31/47/76/384314776.db2.gz PJYMNVKGDLTDJE-UHFFFAOYSA-N 0 0 218.212 1.832 50 0 BDAARN [NH3+]C[C@H](C(=O)[O-])c1cccc2ccccc21 ZINC000044196537 384322590 /nfs/dbraw/zinc/32/25/90/384322590.db2.gz ZWJNCOMXRFGWCT-LBPRGKRZSA-N 0 0 215.252 1.967 50 0 BDAARN CC1(C)C[C@@H](NC(=O)c2ncc[nH]2)C(C)(C)O1 ZINC000408523176 384286555 /nfs/dbraw/zinc/28/65/55/384286555.db2.gz HSRCYFRSVHCNFQ-MRVPVSSYSA-N 0 0 237.303 1.486 50 0 BDAARN C[C@H]1CN(c2cnc(F)cn2)C[C@@H](C2CC2)O1 ZINC000408523681 384289717 /nfs/dbraw/zinc/28/97/17/384289717.db2.gz MGLNXQHKOYCNNK-WPRPVWTQSA-N 0 0 237.278 1.619 50 0 BDAARN CC(C)C[C@@H]1NC(=O)c2ccccc2NC1=O ZINC000011764438 384296018 /nfs/dbraw/zinc/29/60/18/384296018.db2.gz SCMSPSNUIDGTME-NSHDSACASA-N 0 0 232.283 1.783 50 0 biogenic BDAARN CC(C)[C@H](C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000011864490 384297998 /nfs/dbraw/zinc/29/79/98/384297998.db2.gz IVUIOODROCAWAT-KXUCPTDWSA-N 0 0 215.293 1.205 50 0 BDAARN C[N@H+](Cc1ccccc1)C(C)(C)C(=O)[O-] ZINC000011863790 384299314 /nfs/dbraw/zinc/29/93/14/384299314.db2.gz YBQQRLRPYCYLED-UHFFFAOYSA-N 0 0 207.273 1.982 50 0 BDAARN Cc1nnnn1CCc1ccc(F)c(F)c1 ZINC000097046857 384303584 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CCOCCn1ccnc1-c1ccncc1 ZINC000097085716 384325075 /nfs/dbraw/zinc/32/50/75/384325075.db2.gz DKOVRNNMFLHOMA-UHFFFAOYSA-N 0 0 217.272 1.982 50 0 BDAARN CC(=O)c1ccc(C(=O)O[C@@H]2CCOC2)cc1 ZINC000097084207 384325660 /nfs/dbraw/zinc/32/56/60/384325660.db2.gz QLHNEZZZUFZPIB-GFCCVEGCSA-N 0 0 234.251 1.835 50 0 BDAARN Cc1csc(CNc2nc(C)nn2C)n1 ZINC000097094794 384332845 /nfs/dbraw/zinc/33/28/45/384332845.db2.gz HZSFYTOTNBKVNQ-UHFFFAOYSA-N 0 0 223.305 1.501 50 0 BDAARN CC(C)(C)OC(=O)N1C[C@H](N)C(F)(F)C1 ZINC000095742990 384392718 /nfs/dbraw/zinc/39/27/18/384392718.db2.gz DODJSPBKCAGGTQ-LURJTMIESA-N 0 0 222.235 1.200 50 0 BDAARN Cc1noc(C)c1CC(=O)N[C@H](C)C(C)C ZINC000032843744 384394099 /nfs/dbraw/zinc/39/40/99/384394099.db2.gz MXSHECFWBUZSKU-MRVPVSSYSA-N 0 0 224.304 1.995 50 0 BDAARN O=C1NCCc2c(Br)cncc21 ZINC000095763478 384395669 /nfs/dbraw/zinc/39/56/69/384395669.db2.gz KFLWJWILEDINQR-UHFFFAOYSA-N 0 0 227.061 1.130 50 0 BDAARN CNc1ccc(C(=O)OC)cc1NC(C)=O ZINC000095828979 384399721 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209.245 1.495 50 0 BDAARN CN(Cc1ccnn1C)C(=O)NC(C)(C)C ZINC000359188132 384377422 /nfs/dbraw/zinc/37/74/22/384377422.db2.gz PPNLFKOSGLVWRI-UHFFFAOYSA-N 0 0 224.308 1.360 50 0 BDAARN Cc1ccoc1C(=O)N[C@@H]1CCO[C@H]1C ZINC000095449689 384377227 /nfs/dbraw/zinc/37/72/27/384377227.db2.gz GQSPOBFRSAOATQ-DTWKUNHWSA-N 0 0 209.245 1.495 50 0 BDAARN Cn1nc(C(F)(F)F)nc1Br ZINC000095496203 384381400 /nfs/dbraw/zinc/38/14/00/384381400.db2.gz ICJZTZADIAJBQD-UHFFFAOYSA-N 0 0 229.987 1.596 50 0 BDAARN CC(C)(C)OC(=O)NCC(F)(F)CN ZINC000095619023 384382844 /nfs/dbraw/zinc/38/28/44/384382844.db2.gz NKSNFHIQHSKDKB-UHFFFAOYSA-N 0 0 210.224 1.105 50 0 BDAARN [NH3+][C@H](C(=O)[O-])[C@H]1CCCc2ccccc21 ZINC000076914518 384387574 /nfs/dbraw/zinc/38/75/74/384387574.db2.gz QRDRVXBAMXIQMZ-QWRGUYRKSA-N 0 0 205.257 1.518 50 0 BDAARN C[C@H]1Oc2ccccc2O[C@H]1C(=O)NC1CC1 ZINC000014300412 384389976 /nfs/dbraw/zinc/38/99/76/384389976.db2.gz VGGPNEBYKQTTGJ-PRHODGIISA-N 0 0 233.267 1.494 50 0 BDAARN 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205.261 1.385 50 0 BDAARN CNC(=O)NC(=O)[C@@H](C)Nc1cccc(C)c1C ZINC000009220637 173288131 /nfs/dbraw/zinc/28/81/31/173288131.db2.gz DCYYTIVICXEUEQ-SNVBAGLBSA-N 0 0 249.314 1.559 50 0 BDAARN CNC(=O)NC(=O)[C@H](C)Nc1cccc(C)c1C ZINC000009220636 173288543 /nfs/dbraw/zinc/28/85/43/173288543.db2.gz DCYYTIVICXEUEQ-JTQLQIEISA-N 0 0 249.314 1.559 50 0 BDAARN CNC(=O)NCc1c(F)cccc1F ZINC000213417655 173291227 /nfs/dbraw/zinc/29/12/27/173291227.db2.gz QWBIDPZADBUWIX-UHFFFAOYSA-N 0 0 200.188 1.394 50 0 BDAARN CNC(=O)Oc1cccc2c1OC(C)(C)O2 ZINC000002015426 173293320 /nfs/dbraw/zinc/29/33/20/173293320.db2.gz XEGGRYVFLWGFHI-UHFFFAOYSA-N 0 0 223.228 1.912 50 0 in-vitro BDAARN CNC(=O)[C@@H]1CCC[C@@H]1Nc1cccc(C)n1 ZINC000336457831 173299517 /nfs/dbraw/zinc/29/95/17/173299517.db2.gz SAMGUPXPDVNMQZ-MNOVXSKESA-N 0 0 233.315 1.717 50 0 BDAARN CNC(=O)[C@H]1CC(c2cc(F)ccc2F)=NO1 ZINC000066373882 173305976 /nfs/dbraw/zinc/30/59/76/173305976.db2.gz NWWIDGWGYFGBID-SNVBAGLBSA-N 0 0 240.209 1.204 50 0 BDAARN CNC(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O ZINC000097227353 173309149 /nfs/dbraw/zinc/30/91/49/173309149.db2.gz NLLPDSIUZVZJKN-UHFFFAOYSA-N 0 0 242.278 1.710 50 0 BDAARN CNC(=O)c1ccc(-n2nc(C)cc2C)cc1 ZINC000008491389 173310081 /nfs/dbraw/zinc/31/00/81/173310081.db2.gz JHDAQYMKAWGVRY-UHFFFAOYSA-N 0 0 229.283 1.849 50 0 BDAARN CNC(=O)c1cc2cc(Cl)ccc2oc1=O ZINC000000180536 173310097 /nfs/dbraw/zinc/31/00/97/173310097.db2.gz YARJTILKQZQVQX-UHFFFAOYSA-N 0 0 237.642 1.806 50 0 BDAARN CNC(=O)c1cc2cc(OC)ccc2oc1=N ZINC000000174981 173310147 /nfs/dbraw/zinc/31/01/47/173310147.db2.gz AZYRDGZLORNHJT-UHFFFAOYSA-N 0 0 232.239 1.280 50 0 BDAARN CNC(=O)c1ccc2c(c1)nnn2C(C)C ZINC000064555080 173311536 /nfs/dbraw/zinc/31/15/36/173311536.db2.gz HFTWGRFCDNSGNY-UHFFFAOYSA-N 0 0 218.260 1.372 50 0 BDAARN CNC(=O)c1ccccc1NC(=O)c1ccc[nH]1 ZINC000071853610 173312540 /nfs/dbraw/zinc/31/25/40/173312540.db2.gz ZXSFZUCRSUNJKS-UHFFFAOYSA-N 0 0 243.266 1.627 50 0 BDAARN CNC(=O)c1cnc(OC(C)C)c(Cl)c1 ZINC000048693624 173313538 /nfs/dbraw/zinc/31/35/38/173313538.db2.gz VEHMRAOILUHSLX-UHFFFAOYSA-N 0 0 228.679 1.882 50 0 BDAARN CNC(=O)c1n[nH]c2c1C[C@H](C(C)(C)C)CC2 ZINC000075337266 173313963 /nfs/dbraw/zinc/31/39/63/173313963.db2.gz SHGGTCLXTHBEDY-MRVPVSSYSA-N 0 0 235.331 1.920 50 0 BDAARN CNC(=S)NCc1ccc(OC)cc1 ZINC000008683601 173315540 /nfs/dbraw/zinc/31/55/40/173315540.db2.gz MFIWYGIESBZLCX-UHFFFAOYSA-N 0 0 210.302 1.289 50 0 BDAARN CNC(=O)n1c2ccccc2sc1=O ZINC000000209197 173315811 /nfs/dbraw/zinc/31/58/11/173315811.db2.gz MZLFGHSNECERNQ-UHFFFAOYSA-N 0 0 208.242 1.251 50 0 BDAARN CNC1=NC(=O)[C@H](c2ccccc2)S1 ZINC000006378898 173322151 /nfs/dbraw/zinc/32/21/51/173322151.db2.gz MATCTTRKYAFCOX-QMMMGPOBSA-N 0 0 206.270 1.577 50 0 BDAARN COC(=O)/C=C/C(=O)Nc1ccccc1F ZINC000000386816 173496229 /nfs/dbraw/zinc/49/62/29/173496229.db2.gz UKMLTVKTTWVFOW-VOTSOKGWSA-N 0 0 223.203 1.493 50 0 BDAARN COC(=O)C1=NNC(=N)S[C@H]1c1ccccc1 ZINC000005510722 173518270 /nfs/dbraw/zinc/51/82/70/173518270.db2.gz 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COC(=O)[C@@H](NC(=O)C1CCCCC1)C(C)C ZINC000000405861 173707605 /nfs/dbraw/zinc/70/76/05/173707605.db2.gz FZXIABINQUKKEC-NSHDSACASA-N 0 0 241.331 1.881 50 0 BDAARN COC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000001095288 173811328 /nfs/dbraw/zinc/81/13/28/173811328.db2.gz WVDGSSCWFMSRHN-MRVPVSSYSA-N 0 0 229.276 1.559 50 0 BDAARN COC(=O)c1c(Cl)nccc1OC ZINC000077020727 173844180 /nfs/dbraw/zinc/84/41/80/173844180.db2.gz GQIGLHVYCRDEFF-UHFFFAOYSA-N 0 0 201.609 1.530 50 0 BDAARN COC(=O)c1ccc2c(c1)nnn2C(C)(C)C ZINC000095496039 173891284 /nfs/dbraw/zinc/89/12/84/173891284.db2.gz BGFNUHCYHZDKKU-UHFFFAOYSA-N 0 0 233.271 1.973 50 0 BDAARN COC(=O)c1ccc2[nH]cccc-2c1=O ZINC000238409878 173891799 /nfs/dbraw/zinc/89/17/99/173891799.db2.gz MXMXNUCGQSHTNE-UHFFFAOYSA-N 0 0 203.197 1.727 50 0 BDAARN COC(=O)c1ccccc1N1CCOC1=O ZINC000008717024 173899499 /nfs/dbraw/zinc/89/94/99/173899499.db2.gz ACTASUHIUJSWKI-UHFFFAOYSA-N 0 0 221.212 1.430 50 0 BDAARN COC(=O)c1ncn(CCc2ccccc2F)n1 ZINC000278230200 173917731 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/nfs/dbraw/zinc/88/08/24/383880824.db2.gz ZNGDCPZPMYRCLZ-UHFFFAOYSA-N 0 0 203.288 1.189 50 0 BDAARN CCC1(CC)C(=O)NC(=O)N(C)C1=S ZINC000000478470 383871293 /nfs/dbraw/zinc/87/12/93/383871293.db2.gz YLNGDSWSXGRCSU-UHFFFAOYSA-N 0 0 214.290 1.302 50 0 BDAARN Cc1ccc(C)c(C(=O)N2CCOCC2)c1 ZINC000000514804 383875365 /nfs/dbraw/zinc/87/53/65/383875365.db2.gz DDHUAZDSBQNQDY-UHFFFAOYSA-N 0 0 219.284 1.776 50 0 BDAARN Cn1nccc1CNc1nc(C2CC2)no1 ZINC000091428403 383919185 /nfs/dbraw/zinc/91/91/85/383919185.db2.gz PXLPADRUIPDQMN-UHFFFAOYSA-N 0 0 219.248 1.293 50 0 BDAARN Cc1c(N)c(=O)n(-c2cc(C)ccc2C)n1C ZINC000036947738 383921437 /nfs/dbraw/zinc/92/14/37/383921437.db2.gz UNWSROYCSUMABT-UHFFFAOYSA-N 0 0 231.299 1.683 50 0 BDAARN COC(=O)c1ccc(Br)c(N)c1 ZINC000001688073 383923317 /nfs/dbraw/zinc/92/33/17/383923317.db2.gz GPMSTDWXXKAKCT-UHFFFAOYSA-N 0 0 230.061 1.818 50 0 BDAARN COC[C@@H](C)SCc1nsc(N(C)C)n1 ZINC000131283648 383927935 /nfs/dbraw/zinc/92/79/35/383927935.db2.gz YTRUSZRVXXOKMU-SSDOTTSWSA-N 0 0 247.389 1.872 50 0 BDAARN Cc1cc(-n2cnnc2C2CCOCC2)n(C)n1 ZINC000067560021 383928833 /nfs/dbraw/zinc/92/88/33/383928833.db2.gz IUVWIEUTUDRKRE-UHFFFAOYSA-N 0 0 247.302 1.203 50 0 BDAARN CCc1ccc(N[C@@H]2C=CS(=O)(=O)C2)cc1 ZINC000001051604 383888446 /nfs/dbraw/zinc/88/84/46/383888446.db2.gz KYUXMBQODIIOHI-GFCCVEGCSA-N 0 0 237.324 1.972 50 0 BDAARN O=C1Nc2ccccc2C(=O)N2CCCC[C@H]12 ZINC000001351730 383894120 /nfs/dbraw/zinc/89/41/20/383894120.db2.gz APCKVEZDYLVVIN-LLVKDONJSA-N 0 0 230.267 1.633 50 0 BDAARN Cc1ccc(C(=O)Nc2nc(=O)[nH]s2)cc1 ZINC000001401200 383896290 /nfs/dbraw/zinc/89/62/90/383896290.db2.gz PDIPGVXTKUKGCS-UHFFFAOYSA-N 0 0 235.268 1.804 50 0 BDAARN O=C1NC[C@H](COc2cccc(Cl)c2)O1 ZINC000070245388 383897655 /nfs/dbraw/zinc/89/76/55/383897655.db2.gz HKRZKXPHRPQKES-SECBINFHSA-N 0 0 227.647 1.827 50 0 BDAARN COC1(C)CN(C(=O)Cc2ccc(O)cc2)C1 ZINC000334469799 383905433 /nfs/dbraw/zinc/90/54/33/383905433.db2.gz HMSFSCUXCIKMKE-UHFFFAOYSA-N 0 0 235.283 1.182 50 0 BDAARN COC[C@@H](C)NC(=O)[C@@H](C)Oc1ccccc1 ZINC000002739657 383986367 /nfs/dbraw/zinc/98/63/67/383986367.db2.gz XNCIRGOZKXTFJW-GHMZBOCLSA-N 0 0 237.299 1.605 50 0 BDAARN CCC[C@@](C)([NH3+])C(=O)NCc1ccc(C)n1C ZINC000037621595 383991726 /nfs/dbraw/zinc/99/17/26/383991726.db2.gz JFJOUGANPLJHHM-CYBMUJFWSA-N 0 0 237.347 1.467 50 0 BDAARN CCc1ccc(OCC(=O)NCCOC)cc1 ZINC000002960231 383992355 /nfs/dbraw/zinc/99/23/55/383992355.db2.gz ZVXOSRQRHDNHRA-UHFFFAOYSA-N 0 0 237.299 1.390 50 0 BDAARN CN1C(=O)C[C@@H](CO)[C@@H]1c1cccc(Cl)c1 ZINC000068576466 383999109 /nfs/dbraw/zinc/99/91/09/383999109.db2.gz XYPXKAUXYJTSMD-CABZTGNLSA-N 0 0 239.702 1.852 50 0 BDAARN CN1C(=O)C[C@H](CO)[C@@H]1c1cccs1 ZINC000068576717 383999586 /nfs/dbraw/zinc/99/95/86/383999586.db2.gz RTHQEAACQDKXIN-GMSGAONNSA-N 0 0 211.286 1.260 50 0 BDAARN Nc1cc2[nH]ncc2cc1Br ZINC000089197064 383944345 /nfs/dbraw/zinc/94/43/45/383944345.db2.gz IHKSAYSIRMLMQG-UHFFFAOYSA-N 0 0 212.050 1.908 50 0 BDAARN C[NH+](C)CCCCOc1cccc(C(=O)[O-])n1 ZINC000067801551 383947388 /nfs/dbraw/zinc/94/73/88/383947388.db2.gz SKPDSLXPPAJQEY-UHFFFAOYSA-N 0 0 238.287 1.500 50 0 BDAARN C[NH2+][C@@H](C(=O)[O-])c1c(C)cc(C)cc1C ZINC000037180921 383953145 /nfs/dbraw/zinc/95/31/45/383953145.db2.gz SIRVMODYRYTBLS-LLVKDONJSA-N 0 0 207.273 1.957 50 0 biogenic BDAARN Cc1ccnn1C[C@@H](O)c1ccccc1 ZINC000070685939 383954379 /nfs/dbraw/zinc/95/43/79/383954379.db2.gz NGSFRXOXAGZBPI-GFCCVEGCSA-N 0 0 202.257 1.925 50 0 BDAARN CCN(CC)c1ccc2nonc2c1N ZINC000002213299 383955780 /nfs/dbraw/zinc/95/57/80/383955780.db2.gz GJFQGIDAXKOEEB-UHFFFAOYSA-N 0 0 206.249 1.651 50 0 BDAARN O=C1O[C@@H](Nc2ncccn2)c2ccccc21 ZINC000002224800 383956937 /nfs/dbraw/zinc/95/69/37/383956937.db2.gz DBPOGDUHEMKORJ-SNVBAGLBSA-N 0 0 227.223 1.758 50 0 BDAARN CCO[C@H](C)C(=O)Nc1c(C)noc1CC ZINC000089394235 383963329 /nfs/dbraw/zinc/96/33/29/383963329.db2.gz CWLWNHFBJRJOQP-MRVPVSSYSA-N 0 0 226.276 1.909 50 0 BDAARN COC(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000000240072 383970761 /nfs/dbraw/zinc/97/07/61/383970761.db2.gz PZDXBHKHLXZGRX-UHFFFAOYSA-N 0 0 233.223 1.127 50 0 BDAARN CCCCNS(=O)(=O)c1ccccc1N ZINC000002522968 383971320 /nfs/dbraw/zinc/97/13/20/383971320.db2.gz XRSRTHMYXNCEEB-UHFFFAOYSA-N 0 0 228.317 1.347 50 0 BDAARN COc1ncc(Br)cc1F ZINC000002526737 383971735 /nfs/dbraw/zinc/97/17/35/383971735.db2.gz DEBFRAAJISQBIE-UHFFFAOYSA-N 0 0 206.014 1.992 50 0 BDAARN CC(C)(C)OC(=O)CNC(=O)OC(C)(C)C ZINC000002556972 383974353 /nfs/dbraw/zinc/97/43/53/383974353.db2.gz ZDKFMHKWZATBMR-UHFFFAOYSA-N 0 0 231.292 1.853 50 0 BDAARN C[C@]1(c2cc(F)ccc2F)NC(=O)NC1=O ZINC000004205623 384044369 /nfs/dbraw/zinc/04/43/69/384044369.db2.gz BDTLPGKPKUCRQK-SNVBAGLBSA-N 0 0 226.182 1.019 50 0 BDAARN COC(=O)c1cc2c(ccc(OC)c2OC)[nH]1 ZINC000004235077 384050221 /nfs/dbraw/zinc/05/02/21/384050221.db2.gz MSOAVNPUVRAHBX-UHFFFAOYSA-N 0 0 235.239 1.972 50 0 BDAARN CC(C)N1C(=O)C(CC(N)=O)=C2CCCC[C@H]21 ZINC000257183698 384050407 /nfs/dbraw/zinc/05/04/07/384050407.db2.gz SFUOGMRDHKCOPP-LLVKDONJSA-N 0 0 236.315 1.352 50 0 BDAARN CS[C@@H]1CCC[C@@H]1NC(=O)NCC(C)(C)O ZINC000080489704 384029769 /nfs/dbraw/zinc/02/97/69/384029769.db2.gz NIIXDLLTNULOGG-DTWKUNHWSA-N 0 0 246.376 1.341 50 0 BDAARN COC[C@@H](C)NC(=O)c1cccc(F)c1 ZINC000069098169 384030387 /nfs/dbraw/zinc/03/03/87/384030387.db2.gz IOTNPLWHBVWIFA-MRVPVSSYSA-N 0 0 211.236 1.590 50 0 BDAARN O=C([O-])C1CC[NH+](CCc2ccccn2)CC1 ZINC000003882660 384031972 /nfs/dbraw/zinc/03/19/72/384031972.db2.gz BHZOJZIRSDDOIW-UHFFFAOYSA-N 0 0 234.299 1.421 50 0 BDAARN COC(=O)C(C)(C)NCc1ccccc1 ZINC000090225611 384034710 /nfs/dbraw/zinc/03/47/10/384034710.db2.gz KUNCAPUPQSDZCY-UHFFFAOYSA-N 0 0 207.273 1.728 50 0 biogenic BDAARN CO[C@H]1CCC12CCN(C(=O)C1CC1)CC2 ZINC000257182638 384036443 /nfs/dbraw/zinc/03/64/43/384036443.db2.gz PTPROULFAHCRSM-NSHDSACASA-N 0 0 223.316 1.814 50 0 BDAARN C[C@@H](NC1=[NH+]C(C)(C)Cc2ccccc21)C(=O)[O-] ZINC000004008765 384037072 /nfs/dbraw/zinc/03/70/72/384037072.db2.gz ZVYICXMIPNSFIA-SECBINFHSA-N 0 0 246.310 1.831 50 0 biogenic BDAARN O=S(=O)(NCc1ccco1)N1CCCCC1 ZINC000004820533 384083553 /nfs/dbraw/zinc/08/35/53/384083553.db2.gz ZXLJODZUZZWRNU-UHFFFAOYSA-N 0 0 244.316 1.100 50 0 BDAARN COC(=O)c1cc(-c2cccn2C)on1 ZINC000090513796 384056638 /nfs/dbraw/zinc/05/66/38/384056638.db2.gz QOTQMCIMLRRIDB-UHFFFAOYSA-N 0 0 206.201 1.467 50 0 BDAARN Cc1nnc(NC(=O)COc2ccccc2)s1 ZINC000000322880 384057905 /nfs/dbraw/zinc/05/79/05/384057905.db2.gz QOTPWRXOHMHZKU-UHFFFAOYSA-N 0 0 249.295 1.864 50 0 BDAARN COC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O ZINC000004700906 384077249 /nfs/dbraw/zinc/07/72/49/384077249.db2.gz RKYQHJLGLRHIIU-XFFZJAGNSA-N 0 0 237.230 1.476 50 0 BDAARN CS(=O)(=O)Nc1cccc2ccc(O)cc21 ZINC000004761529 384081356 /nfs/dbraw/zinc/08/13/56/384081356.db2.gz CPANFUIQOQQIGG-UHFFFAOYSA-N 0 0 237.280 1.917 50 0 BDAARN Cc1nnc(SCC(=O)NC2CC2)s1 ZINC000004840978 384082957 /nfs/dbraw/zinc/08/29/57/384082957.db2.gz XOQBDWGBPJVSBD-UHFFFAOYSA-N 0 0 229.330 1.217 50 0 BDAARN CCC1(CCC(C)C)C(=O)NC(=O)NC1=O ZINC000004811698 384083021 /nfs/dbraw/zinc/08/30/21/384083021.db2.gz VIROVYVQCGLCII-UHFFFAOYSA-N 0 0 226.276 1.185 50 0 metabolite,world BDAARN COc1ccc(Cn2ccnn2)cc1F ZINC000128040316 384107298 /nfs/dbraw/zinc/10/72/98/384107298.db2.gz XGJBRKCJDQVQGT-UHFFFAOYSA-N 0 0 207.208 1.474 50 0 BDAARN COC(=O)c1cccc(C(=O)N(C)C)c1 ZINC000039298570 384111394 /nfs/dbraw/zinc/11/13/94/384111394.db2.gz KSHGKHGTHNEELS-UHFFFAOYSA-N 0 0 207.229 1.175 50 0 BDAARN CC(C)(C)OC(=O)N1CCNC[C@H](F)C1 ZINC000091302541 384115142 /nfs/dbraw/zinc/11/51/42/384115142.db2.gz BAKGBADRUJJHIM-QMMMGPOBSA-N 0 0 218.272 1.165 50 0 BDAARN COC(=O)c1c(C)nn2c1nc(C)cc2C ZINC000038701016 384093644 /nfs/dbraw/zinc/09/36/44/384093644.db2.gz LUXIYYASGSQWJT-UHFFFAOYSA-N 0 0 219.244 1.441 50 0 BDAARN CO[C@@H]1CN(C(=O)c2ccon2)CC[C@H]1C ZINC000187772151 384122541 /nfs/dbraw/zinc/12/25/41/384122541.db2.gz BNVTUARFWZGBIS-PSASIEDQSA-N 0 0 224.260 1.172 50 0 BDAARN C[C@]1(O)N(N)C(=O)O[C@]1(C)Cc1ccccc1 ZINC000004686495 384150237 /nfs/dbraw/zinc/15/02/37/384150237.db2.gz PJKHVHYLFNKSSK-VXGBXAGGSA-N 0 0 236.271 1.022 50 0 BDAARN Nc1cc(C(=O)N2CCCCC2)cc(Cl)n1 ZINC000050699987 384152657 /nfs/dbraw/zinc/15/26/57/384152657.db2.gz DRKMCFZVNSUGBH-UHFFFAOYSA-N 0 0 239.706 1.943 50 0 BDAARN CCN(CC)c1nc(Br)cnc1N ZINC000040448290 384152684 /nfs/dbraw/zinc/15/26/84/384152684.db2.gz UPBXLNNIEQKSAK-UHFFFAOYSA-N 0 0 245.124 1.668 50 0 BDAARN C=CN1CC[C@H](C(=O)c2ccc(OC)cc2)C1=O ZINC000006658289 384160233 /nfs/dbraw/zinc/16/02/33/384160233.db2.gz ZEDMFRFLZCFXEN-GFCCVEGCSA-N 0 0 245.278 1.870 50 0 BDAARN Cc1ccc(C(=O)NCCc2cncn2C)s1 ZINC000097373319 384176129 /nfs/dbraw/zinc/17/61/29/384176129.db2.gz QBRZIUYUTHVNJK-UHFFFAOYSA-N 0 0 249.339 1.763 50 0 BDAARN CCCc1nnc2sc([C@H]3CCOC3)nn12 ZINC000071749062 384176799 /nfs/dbraw/zinc/17/67/99/384176799.db2.gz SMSGCLQIVUMOMU-ZETCQYMHSA-N 0 0 238.316 1.642 50 0 BDAARN CN(CCC1CCCC1)S(C)(=O)=O ZINC000187140790 384171370 /nfs/dbraw/zinc/17/13/70/384171370.db2.gz SUJCWQKRSMGPGV-UHFFFAOYSA-N 0 0 205.323 1.458 50 0 BDAARN c1ccc2c(c1)CN=C2N1CCOCC1 ZINC000004480556 384178220 /nfs/dbraw/zinc/17/82/20/384178220.db2.gz ATPJSVDZCUPTCS-UHFFFAOYSA-N 0 0 202.257 1.279 50 0 BDAARN Cc1cc(C)c(S(=O)(=O)N(C)C)cc1C ZINC000007616269 384182513 /nfs/dbraw/zinc/18/25/13/384182513.db2.gz WQWQMHDTTMIIRX-UHFFFAOYSA-N 0 0 227.329 1.862 50 0 BDAARN COC(=O)c1cnc(Cl)c(OC)c1 ZINC000072265938 384203325 /nfs/dbraw/zinc/20/33/25/384203325.db2.gz XPHMEWSKODAWPT-UHFFFAOYSA-N 0 0 201.609 1.530 50 0 BDAARN CC(C)(C)OC(=O)N1CC(N2CC(F)C2)C1 ZINC000072267081 384204759 /nfs/dbraw/zinc/20/47/59/384204759.db2.gz OHVJYJRGWBFBGR-UHFFFAOYSA-N 0 0 230.283 1.259 50 0 BDAARN CC1=C(C(=O)OC(C)C)[C@H](C)NC(=S)N1 ZINC000000123253 168080247 /nfs/dbraw/zinc/08/02/47/168080247.db2.gz QLHXODQLFXZGLS-LURJTMIESA-N 0 0 228.317 1.078 50 0 BDAARN COC(=O)c1cc2c(Cl)ncnn2c1 ZINC000072194218 384198527 /nfs/dbraw/zinc/19/85/27/384198527.db2.gz AFQBPDNQDJCMTA-UHFFFAOYSA-N 0 0 211.608 1.169 50 0 BDAARN CC(=O)N1CCN[C@@H](c2ccccc2F)C1 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/nfs/dbraw/zinc/29/40/61/343294061.db2.gz TVGFHUIJNZRKFW-UHFFFAOYSA-N 0 0 213.038 1.074 50 0 BDAARN CSc1ccc(C[NH2+][C@@H](C)C(=O)[O-])cc1 ZINC000035388793 343295567 /nfs/dbraw/zinc/29/55/67/343295567.db2.gz MWBPELQOBDYQSK-QMMMGPOBSA-N 0 0 225.313 1.971 50 0 BDAARN Nc1cccc(N2C(=O)[C@@H]3CCCN3C2=O)c1 ZINC000036245279 343313181 /nfs/dbraw/zinc/31/31/81/343313181.db2.gz HQXHXMYOAACUOC-JTQLQIEISA-N 0 0 231.255 1.200 50 0 BDAARN O=C([O-])[C@@H]([NH2+]Cc1ccccc1)c1cccnc1 ZINC000037952428 343362788 /nfs/dbraw/zinc/36/27/88/343362788.db2.gz MMEJWQXNQYGPFT-ZDUSSCGKSA-N 0 0 242.278 1.997 50 0 biogenic BDAARN Cc1ccc(C(=O)CN2C(=O)CSC2=O)cc1 ZINC000038536776 343376532 /nfs/dbraw/zinc/37/65/32/343376532.db2.gz XIWUAWCJJDFRED-UHFFFAOYSA-N 0 0 249.291 1.873 50 0 BDAARN CN(C)c1cnc(Br)cn1 ZINC000038540608 343376738 /nfs/dbraw/zinc/37/67/38/343376738.db2.gz FWXYKLVSUHVGKN-UHFFFAOYSA-N 0 0 202.055 1.305 50 0 BDAARN Cc1cnc(C(=O)N2CCC(F)(F)C2)cn1 ZINC000335669516 136312625 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/nfs/dbraw/zinc/40/42/36/343404236.db2.gz DFNYHGISWLKFQH-UHFFFAOYSA-N 0 0 238.341 1.670 50 0 BDAARN C=CC(=O)Nc1ccc2c(c1)NC(=O)CO2 ZINC000040798490 343409322 /nfs/dbraw/zinc/40/93/22/343409322.db2.gz LSFNQUPCXDRXGZ-UHFFFAOYSA-N 0 0 218.212 1.142 50 0 BDAARN CN(C)c1nc2ccccc2c(NCCO)n1 ZINC000041150020 343415866 /nfs/dbraw/zinc/41/58/66/343415866.db2.gz WGDQYEQPMAHDNK-UHFFFAOYSA-N 0 0 232.287 1.100 50 0 BDAARN CN(CCN1CCOCC1)c1ccccc1 ZINC000041234301 343417247 /nfs/dbraw/zinc/41/72/47/343417247.db2.gz GIZGJZGJZNROSK-UHFFFAOYSA-N 0 0 220.316 1.455 50 0 BDAARN Cc1ccc(C2CCN(C(N)=O)CC2)cn1 ZINC000335723020 136344051 /nfs/dbraw/zinc/34/40/51/136344051.db2.gz NVUCTCKBWSAKNY-UHFFFAOYSA-N 0 0 219.288 1.648 50 0 BDAARN Nc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1 ZINC000042193384 343430686 /nfs/dbraw/zinc/43/06/86/343430686.db2.gz XRWJBYLNQKHWLP-VIFPVBQESA-N 0 0 241.312 1.079 50 0 BDAARN Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1F ZINC000033005442 343435536 /nfs/dbraw/zinc/43/55/36/343435536.db2.gz 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Cc1ccc(N)cc1N1C(=O)[C@@H]2CCCN2C1=O ZINC000045930446 343536165 /nfs/dbraw/zinc/53/61/65/343536165.db2.gz FKKFQFRCDURILG-JTQLQIEISA-N 0 0 245.282 1.508 50 0 BDAARN Cc1cnc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cn1 ZINC000033023857 343546691 /nfs/dbraw/zinc/54/66/91/343546691.db2.gz DCXYBKRFASEWPF-UWVGGRQHSA-N 0 0 233.315 1.903 50 0 BDAARN COC(=O)CN(C(=O)[C@H]1CC=CCC1)C(C)C ZINC000047951736 343568944 /nfs/dbraw/zinc/56/89/44/343568944.db2.gz QEEKEPCBNQMJFY-NSHDSACASA-N 0 0 239.315 1.753 50 0 BDAARN [NH3+][C@@H]1CCN(c2ccccc2OC(F)F)C1=O ZINC000049648036 343604927 /nfs/dbraw/zinc/60/49/27/343604927.db2.gz XCEKZXIOKJIYBQ-SSDOTTSWSA-N 0 0 242.225 1.352 50 0 BDAARN CC(C)(C)NC(=O)C(=O)NCc1ccsc1 ZINC000013724164 343636826 /nfs/dbraw/zinc/63/68/26/343636826.db2.gz PCTFRNNPMLIGOY-UHFFFAOYSA-N 0 0 240.328 1.279 50 0 BDAARN CCc1ncc(CN(C)S(C)(=O)=O)s1 ZINC000067405499 537797417 /nfs/dbraw/zinc/79/74/17/537797417.db2.gz ONMAEZMKFBZFCB-UHFFFAOYSA-N 0 0 234.346 1.097 50 0 BDAARN C[C@@H](C(=O)N(C)C)c1ccc2c(c1)OCCO2 ZINC000068724732 537800613 /nfs/dbraw/zinc/80/06/13/537800613.db2.gz BBRAKKBHWJTJCO-SECBINFHSA-N 0 0 235.283 1.650 50 0 BDAARN CCN(Cc1ncc(C(C)C)o1)S(C)(=O)=O ZINC000096429029 343737127 /nfs/dbraw/zinc/73/71/27/343737127.db2.gz IBOIUBDMGBZPOQ-UHFFFAOYSA-N 0 0 246.332 1.580 50 0 BDAARN CCc1ccsc1C(=O)OCCC(=O)NC ZINC000096452549 343742285 /nfs/dbraw/zinc/74/22/85/343742285.db2.gz YEQZMBWMNBASQY-UHFFFAOYSA-N 0 0 241.312 1.603 50 0 BDAARN CCc1cnc(C)nc1N[C@H](C)c1nncn1C ZINC000065385291 343779145 /nfs/dbraw/zinc/77/91/45/343779145.db2.gz PZRTVEAPBSLEFY-MRVPVSSYSA-N 0 0 246.318 1.649 50 0 BDAARN Cc1ccc(CNC(=O)c2cccnc2)n1C ZINC000036264370 178600480 /nfs/dbraw/zinc/60/04/80/178600480.db2.gz PJKOCRAXNMHDFQ-UHFFFAOYSA-N 0 0 229.283 1.659 50 0 BDAARN Nc1ccccc1NCCN1CCOCC1 ZINC000020383945 537834373 /nfs/dbraw/zinc/83/43/73/537834373.db2.gz VUNFYZZNGWQFHN-UHFFFAOYSA-N 0 0 221.304 1.013 50 0 BDAARN Cc1nnc([C@@H](C)N2CCC=C(F)C2)[nH]1 ZINC000334558991 343892452 /nfs/dbraw/zinc/89/24/52/343892452.db2.gz LDLQGWNCYCLBHE-SSDOTTSWSA-N 0 0 210.256 1.733 50 0 BDAARN C[C@@H](NC(=O)c1ccn(C)c1)C(C)(F)F ZINC000334686190 343900863 /nfs/dbraw/zinc/90/08/63/343900863.db2.gz OHWXFIOSWCYBEK-SSDOTTSWSA-N 0 0 216.231 1.799 50 0 BDAARN C[C@H](NC(=O)c1ccn(C)c1)C(C)(F)F ZINC000334686196 343901134 /nfs/dbraw/zinc/90/11/34/343901134.db2.gz OHWXFIOSWCYBEK-ZETCQYMHSA-N 0 0 216.231 1.799 50 0 BDAARN O=C(Cc1ccc(O)c(F)c1)NC1CCC1 ZINC000334724689 343903422 /nfs/dbraw/zinc/90/34/22/343903422.db2.gz LGAKWSAMJVWHPX-UHFFFAOYSA-N 0 0 223.247 1.743 50 0 BDAARN Cc1ncncc1C(=O)N[C@@H](C)C(C)(F)F ZINC000334696759 343903975 /nfs/dbraw/zinc/90/39/75/343903975.db2.gz QKSSYQCLUIEDLF-ZETCQYMHSA-N 0 0 229.230 1.559 50 0 BDAARN CC(C)C(=O)c1cn(CC(N)=O)c2ccccc12 ZINC000000560786 347015894 /nfs/dbraw/zinc/01/58/94/347015894.db2.gz XIUBVTCNCPSICG-UHFFFAOYSA-N 0 0 244.294 1.965 50 0 BDAARN CO[C@H]1CCN(S(=O)(=O)CC2CCCC2)C1 ZINC000335915992 344085919 /nfs/dbraw/zinc/08/59/19/344085919.db2.gz 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0 BDAARN Cc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1C(F)(F)F ZINC000038529706 178646997 /nfs/dbraw/zinc/64/69/97/178646997.db2.gz GRXCAPPJSLZHME-SECBINFHSA-N 0 0 247.216 1.968 50 0 BDAARN CC1(C)OC(=O)N(Nc2ccccc2)[C@]1(C)O ZINC000000079532 344243393 /nfs/dbraw/zinc/24/33/93/344243393.db2.gz RVHRPQLQKXFIOV-GFCCVEGCSA-N 0 0 236.271 1.953 50 0 BDAARN C[C@@H](Cc1ccsc1)NC(=O)c1ccnn1C ZINC000522747317 259376902 /nfs/dbraw/zinc/37/69/02/259376902.db2.gz AQDAJTOPYFWIFD-VIFPVBQESA-N 0 0 249.339 1.843 50 0 BDAARN CCCC(O)(CCC)C(=O)NN1CCCCC1 ZINC000000129613 344559986 /nfs/dbraw/zinc/55/99/86/344559986.db2.gz JNXBFOZDIGWGRS-UHFFFAOYSA-N 0 0 242.363 1.835 50 0 BDAARN CCOc1c(F)c(F)nc(NN)c1F ZINC000000140995 344564275 /nfs/dbraw/zinc/56/42/75/344564275.db2.gz HOQNIJUTZWFBNI-UHFFFAOYSA-N 0 0 207.155 1.183 50 0 BDAARN CC(C)[C@H](NS(C)(=O)=O)c1ccccc1 ZINC000048903788 344593569 /nfs/dbraw/zinc/59/35/69/344593569.db2.gz NWDVNBBPUJCRTP-NSHDSACASA-N 0 0 227.329 1.933 50 0 BDAARN COC(=O)[C@@H](C)NC(=O)c1cccnc1Cl 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COc1ccc(NC(C)=O)cc1N1CCCC1=O ZINC000005440948 175148303 /nfs/dbraw/zinc/14/83/03/175148303.db2.gz ISZNSQYDFAXLIB-UHFFFAOYSA-N 0 0 248.282 1.780 50 0 BDAARN COc1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000003866520 175153681 /nfs/dbraw/zinc/15/36/81/175153681.db2.gz JWARIOINZRSQPD-SNVBAGLBSA-N 0 0 241.312 1.294 50 0 BDAARN COc1ccc(N[C@H](C)CCn2cncn2)cn1 ZINC000097162469 175154939 /nfs/dbraw/zinc/15/49/39/175154939.db2.gz XRNCYQLGWKFBOR-SNVBAGLBSA-N 0 0 247.302 1.572 50 0 BDAARN COc1ccc(OC)c(N2C(=O)CCC2=O)c1 ZINC000000435441 175166629 /nfs/dbraw/zinc/16/66/29/175166629.db2.gz HSBNNRSSNZGGRE-UHFFFAOYSA-N 0 0 235.239 1.357 50 0 BDAARN COc1ccc(OC)c([C@@H](C)NC=O)c1 ZINC000000295713 175166861 /nfs/dbraw/zinc/16/68/61/175166861.db2.gz CMGPNNJQRMDJRZ-MRVPVSSYSA-N 0 0 209.245 1.511 50 0 BDAARN COc1ccc(S(C)(=O)=O)cc1F ZINC000079017235 175174484 /nfs/dbraw/zinc/17/44/84/175174484.db2.gz RJKIPWHQSXCLHA-UHFFFAOYSA-N 0 0 204.222 1.238 50 0 BDAARN COc1ccc(S(=O)(=O)NCC2CC2)cc1 ZINC000012812078 175174523 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1.740 50 0 BDAARN COc1cccc(Nc2ncnc(N)n2)c1 ZINC000008703318 175280486 /nfs/dbraw/zinc/28/04/86/175280486.db2.gz HPACLZVFOIZIGQ-UHFFFAOYSA-N 0 0 217.232 1.206 50 0 BDAARN COc1cccc(OCCn2ccnn2)c1 ZINC000128018010 175283137 /nfs/dbraw/zinc/28/31/37/175283137.db2.gz JLFHLNAIGKRKAO-UHFFFAOYSA-N 0 0 219.244 1.366 50 0 BDAARN COc1ccccc1-c1noc(N)c1C(N)=O ZINC000040488486 175312182 /nfs/dbraw/zinc/31/21/82/175312182.db2.gz OGRANJDFVQLZNS-UHFFFAOYSA-N 0 0 233.227 1.031 50 0 BDAARN COc1ccccc1-n1nnc(C(N)=S)c1C ZINC000071289428 175312751 /nfs/dbraw/zinc/31/27/51/175312751.db2.gz IXMMVFKNLHJUAS-UHFFFAOYSA-N 0 0 248.311 1.219 50 0 BDAARN COc1ccccc1C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000001055810 175318570 /nfs/dbraw/zinc/31/85/70/175318570.db2.gz BKIHSFOWRKABBI-JQWIXIFHSA-N 0 0 249.310 1.993 50 0 BDAARN COc1ccccc1CNC(=O)N(C)C ZINC000004806560 175328742 /nfs/dbraw/zinc/32/87/42/175328742.db2.gz FKHICNJNFJPQFA-UHFFFAOYSA-N 0 0 208.261 1.466 50 0 BDAARN COc1ccccc1NC(=O)c1ccn(C)n1 ZINC000000483483 175336987 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Cc1noc(C)c1C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000001053289 383888846 /nfs/dbraw/zinc/88/88/46/383888846.db2.gz JYVXTLDEXZYELT-OIBJUYFYSA-N 0 0 238.287 1.589 50 0 BDAARN CN(C)c1ccc(C2N=NC(=S)N2N)cc1 ZINC000036242285 383890868 /nfs/dbraw/zinc/89/08/68/383890868.db2.gz PKVCHXMAUODTAB-UHFFFAOYSA-N 0 0 235.316 1.014 50 0 BDAARN COc1ccc(Cc2n[nH]c(=S)n2N)cc1 ZINC000001300621 383892816 /nfs/dbraw/zinc/89/28/16/383892816.db2.gz RPGVZQCLIGREBE-UHFFFAOYSA-N 0 0 236.300 1.254 50 0 BDAARN COC(=O)c1cnc(C)c(Br)c1 ZINC000088315045 383896064 /nfs/dbraw/zinc/89/60/64/383896064.db2.gz AOSWEDIDPYRZRA-UHFFFAOYSA-N 0 0 230.061 1.939 50 0 BDAARN Nn1cnc2sc(-c3ccccc3)cc2c1=O ZINC000001465756 383900397 /nfs/dbraw/zinc/90/03/97/383900397.db2.gz PJCYRDNGJGVZMX-UHFFFAOYSA-N 0 0 243.291 1.839 50 0 BDAARN CONC(=O)N1CC[C@H]1c1ccccc1 ZINC000050097820 383906450 /nfs/dbraw/zinc/90/64/50/383906450.db2.gz LELBUDIMAWKDAO-JTQLQIEISA-N 0 0 206.245 1.704 50 0 BDAARN Cc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000002738412 383986631 /nfs/dbraw/zinc/98/66/31/383986631.db2.gz PFGWZABBMVYDBP-UHFFFAOYSA-N 0 0 211.286 1.436 50 0 BDAARN Cc1noc(C)c1C(=O)NC1=NCCS1 ZINC000002872705 383989824 /nfs/dbraw/zinc/98/98/24/383989824.db2.gz HZOJNBKMNWTKAI-UHFFFAOYSA-N 0 0 225.273 1.124 50 0 BDAARN Cc1nc(CN2CC(n3cccn3)C2)oc1C ZINC000071878986 383994612 /nfs/dbraw/zinc/99/46/12/383994612.db2.gz YCOSWIPBQZQKIB-UHFFFAOYSA-N 0 0 232.287 1.545 50 0 BDAARN Cc1cnn(C2CN(Cc3cccnc3)C2)c1 ZINC000071876800 383994737 /nfs/dbraw/zinc/99/47/37/383994737.db2.gz GGWJKBMKRPFHSH-UHFFFAOYSA-N 0 0 228.299 1.643 50 0 BDAARN COC(=O)c1cc(NC(C)=O)ccc1O ZINC000003243677 384003083 /nfs/dbraw/zinc/00/30/83/384003083.db2.gz JOILLVHUXHWRQB-UHFFFAOYSA-N 0 0 209.201 1.137 50 0 BDAARN C[C@]1(CCc2ccccc2)NC(=O)NC1=O ZINC000002033383 383947401 /nfs/dbraw/zinc/94/74/01/383947401.db2.gz ABQYGDKEPFRUBO-GFCCVEGCSA-N 0 0 218.256 1.217 50 0 BDAARN C[NH2+][C@@H](C(=O)[O-])c1ccc(F)cc1F ZINC000037181001 383953733 /nfs/dbraw/zinc/95/37/33/383953733.db2.gz ITTLCXKIZYAWOY-MRVPVSSYSA-N 0 0 201.172 1.310 50 0 biogenic BDAARN FC[C@H]1CN(Cc2cccs2)CCO1 ZINC000334831463 383966135 /nfs/dbraw/zinc/96/61/35/383966135.db2.gz ZIPGJUBMPNVVGS-VIFPVBQESA-N 0 0 215.293 1.918 50 0 BDAARN COC(=O)c1nc(N)sc1Br ZINC000002508347 383969855 /nfs/dbraw/zinc/96/98/55/383969855.db2.gz KVUHCAXYWHQFLW-UHFFFAOYSA-N 0 0 237.078 1.274 50 0 BDAARN Nc1ncn(Cc2ccc(F)cc2Cl)n1 ZINC000002558434 383972897 /nfs/dbraw/zinc/97/28/97/383972897.db2.gz AQRVJMONBCVKBA-UHFFFAOYSA-N 0 0 226.642 1.701 50 0 BDAARN COC(=O)c1ccc2[nH]cc(C=O)c2c1 ZINC000002558207 383973337 /nfs/dbraw/zinc/97/33/37/383973337.db2.gz UGLRSYDAOVKFIJ-UHFFFAOYSA-N 0 0 203.197 1.767 50 0 BDAARN CCN(CC)C(=O)c1cccc(-n2cnnn2)c1 ZINC000078591422 384025789 /nfs/dbraw/zinc/02/57/89/384025789.db2.gz OYEUFAMPPTUYOA-UHFFFAOYSA-N 0 0 245.286 1.144 50 0 BDAARN Cc1nc(C)c(C(=O)N[C@H]2CC[C@@H](F)C2)o1 ZINC000336519603 384048017 /nfs/dbraw/zinc/04/80/17/384048017.db2.gz XLHFDMOLVHHPBV-BDAKNGLRSA-N 0 0 226.251 1.912 50 0 BDAARN COCCNCc1nnc(-c2cccs2)o1 ZINC000003888187 384033567 /nfs/dbraw/zinc/03/35/67/384033567.db2.gz XLNRSGGKHIRGIB-UHFFFAOYSA-N 0 0 239.300 1.534 50 0 BDAARN COC(=O)[C@H]1CC(=O)OC12CCCCC2 ZINC000003902361 384033864 /nfs/dbraw/zinc/03/38/64/384033864.db2.gz CWZOQLTZSMTILL-MRVPVSSYSA-N 0 0 212.245 1.425 50 0 BDAARN COC(=O)[C@H]1CCCC[C@@H]1C(=O)OC ZINC000004825552 384083420 /nfs/dbraw/zinc/08/34/20/384083420.db2.gz AIACXWOETVLBIA-YUMQZZPRSA-N 0 0 200.234 1.139 50 0 BDAARN CCCCNC(=O)C(=O)NCc1ccc(C)cc1 ZINC000004833350 384083854 /nfs/dbraw/zinc/08/38/54/384083854.db2.gz GHFNICARUQJYLR-UHFFFAOYSA-N 0 0 248.326 1.528 50 0 BDAARN CCCCNS(=O)(=O)c1cccc(N)c1 ZINC000004352782 384059583 /nfs/dbraw/zinc/05/95/83/384059583.db2.gz WGOUCTJBESOZIL-UHFFFAOYSA-N 0 0 228.317 1.347 50 0 BDAARN O=C(/C=C/c1ccc2c(c1)OCO2)n1cccn1 ZINC000004613908 384071801 /nfs/dbraw/zinc/07/18/01/384071801.db2.gz WCUCUVNYJPZGGU-HWKANZROSA-N 0 0 242.234 1.965 50 0 BDAARN COc1ccccc1NC(=O)[C@@H]1C[C@H](C)OC1=O ZINC000000345777 384096630 /nfs/dbraw/zinc/09/66/30/384096630.db2.gz OBAWXENNQFUBGG-IUCAKERBSA-N 0 0 249.266 1.585 50 0 BDAARN CCOc1cc(C(=O)OC)ccc1C=O ZINC000091305140 384118963 /nfs/dbraw/zinc/11/89/63/384118963.db2.gz UIOIPBDTRCVPNJ-UHFFFAOYSA-N 0 0 208.213 1.684 50 0 BDAARN COC(=O)c1c(C)cc(C)c(C(=O)OC)c1O ZINC000039251714 384112620 /nfs/dbraw/zinc/11/26/20/384112620.db2.gz XCNMECHWMKUQTE-UHFFFAOYSA-N 0 0 238.239 1.582 50 0 BDAARN CC(=O)Nc1cccc(C(=O)N2CCC2)c1 ZINC000005422721 384114040 /nfs/dbraw/zinc/11/40/40/384114040.db2.gz OMNZDBMDGBNYJY-UHFFFAOYSA-N 0 0 218.256 1.491 50 0 BDAARN COC(=O)[C@H]1CCC(=O)c2ccccc21 ZINC000091296931 384114271 /nfs/dbraw/zinc/11/42/71/384114271.db2.gz FJXPXNBKKZUONN-JTQLQIEISA-N 0 0 204.225 1.920 50 0 BDAARN Cc1nnc(CN2CC(C)(C)[C@@](C)(O)C2)s1 ZINC000091595896 384136407 /nfs/dbraw/zinc/13/64/07/384136407.db2.gz KDYYHMWWGSMHLY-NSHDSACASA-N 0 0 241.360 1.439 50 0 BDAARN C[C@@H](O)c1ccc(-n2cncn2)cc1Cl ZINC000070603240 384124454 /nfs/dbraw/zinc/12/44/54/384124454.db2.gz WHZYVSKVEUOIND-SSDOTTSWSA-N 0 0 223.663 1.974 50 0 BDAARN O=Cc1ccc(CN2CCSCC2)o1 ZINC000006222034 384148770 /nfs/dbraw/zinc/14/87/70/384148770.db2.gz YAHFFZSFLGRPSV-UHFFFAOYSA-N 0 0 211.286 1.641 50 0 BDAARN COCCN1C(=S)N=NC1c1cccnc1 ZINC000006372375 384151302 /nfs/dbraw/zinc/15/13/02/384151302.db2.gz AESWXZAPHLYYNU-UHFFFAOYSA-N 0 0 236.300 1.275 50 0 BDAARN COc1cc(OC)cc(C2N=NC(=S)N2)c1 ZINC000006520511 384155113 /nfs/dbraw/zinc/15/51/13/384155113.db2.gz OLJIQHTWQDXOAC-UHFFFAOYSA-N 0 0 237.284 1.778 50 0 BDAARN Cc1ccc(C(C)C)c(OC[C@H](O)CO)c1 ZINC000006070651 384141799 /nfs/dbraw/zinc/14/17/99/384141799.db2.gz XIHHEYPANRXLFS-LLVKDONJSA-N 0 0 224.300 1.850 50 0 BDAARN CCOCC[N@H+]1C[C@@H](C(=O)[O-])[C@H](C(C)C)C1 ZINC000092038884 384158466 /nfs/dbraw/zinc/15/84/66/384158466.db2.gz WCHRILHISZEMJD-WDEREUQCSA-N 0 0 229.320 1.312 50 0 BDAARN Cc1[nH]ccc1C(=O)N1CC[C@](C)(O)[C@H](C)C1 ZINC000092077052 384163224 /nfs/dbraw/zinc/16/32/24/384163224.db2.gz VYKNYLATDTUPAO-RNCFNFMXSA-N 0 0 236.315 1.556 50 0 BDAARN Cc1noc(NC(=O)c2ccccn2)n1 ZINC000042702894 384163809 /nfs/dbraw/zinc/16/38/09/384163809.db2.gz MCQFHXPDNATGKC-UHFFFAOYSA-N 0 0 204.189 1.025 50 0 BDAARN Cc1ccccc1N1CCN(C(N)=O)CC1 ZINC000000386748 384164408 /nfs/dbraw/zinc/16/44/08/384164408.db2.gz BVJZTWCARSUEKU-UHFFFAOYSA-N 0 0 219.288 1.196 50 0 BDAARN Cc1cccnc1CNC(=O)Nc1ccnn1C ZINC000097377923 384184049 /nfs/dbraw/zinc/18/40/49/384184049.db2.gz OIKXJMYHBSQQIB-UHFFFAOYSA-N 0 0 245.286 1.445 50 0 BDAARN CC(=N)Nc1n[nH]c(C)c1Br ZINC000071864435 384183984 /nfs/dbraw/zinc/18/39/84/384183984.db2.gz OHZMKMBGWSOESH-UHFFFAOYSA-N 0 0 217.070 1.890 50 0 BDAARN COc1ccc(C)nc1NC(=O)Nc1cn[nH]c1 ZINC000097378689 384184191 /nfs/dbraw/zinc/18/41/91/384184191.db2.gz WHVMAFJCDFKOAO-UHFFFAOYSA-N 0 0 247.258 1.766 50 0 BDAARN COc1ccc(C)nc1NC(=O)NCCCF ZINC000097378634 384184218 /nfs/dbraw/zinc/18/42/18/384184218.db2.gz BMFIZAZPSPGXOP-UHFFFAOYSA-N 0 0 241.266 1.880 50 0 BDAARN COC(=O)Cc1ncccc1Br ZINC000072267039 384204727 /nfs/dbraw/zinc/20/47/27/384204727.db2.gz KCXIUMHZGOAWOW-UHFFFAOYSA-N 0 0 230.061 1.560 50 0 BDAARN Cc1csc(CCN2CCOC2=O)n1 ZINC000071915828 384190694 /nfs/dbraw/zinc/19/06/94/384190694.db2.gz HOSJJDASXDQTBS-UHFFFAOYSA-N 0 0 212.274 1.446 50 0 BDAARN Brc1nc[nH]c1Br ZINC000008294931 384198505 /nfs/dbraw/zinc/19/85/05/384198505.db2.gz MYYYOBVDIRECDX-UHFFFAOYSA-N 0 0 225.871 1.935 50 0 BDAARN CC(=O)N1CCC[C@H](c2nccnc2Cl)C1 ZINC000072343894 384209008 /nfs/dbraw/zinc/20/90/08/384209008.db2.gz ZBYSDWUBONRWRL-VIFPVBQESA-N 0 0 239.706 1.856 50 0 BDAARN CN(C[C@H]1CCCO1)C(=O)c1ncccc1O ZINC000042466413 384225418 /nfs/dbraw/zinc/22/54/18/384225418.db2.gz DHZVKBNPGATKRW-SECBINFHSA-N 0 0 236.271 1.038 50 0 BDAARN COC(=O)[C@@H](c1ccccc1)N1CCCC1 ZINC000072588806 384227013 /nfs/dbraw/zinc/22/70/13/384227013.db2.gz NVTLFQBLMSATNO-GFCCVEGCSA-N 0 0 219.284 1.997 50 0 BDAARN Cn1nccc1C(=O)N1CC(C(F)(F)F)C1 ZINC000336605323 384227400 /nfs/dbraw/zinc/22/74/00/384227400.db2.gz QJCRGNMALYLPJK-UHFFFAOYSA-N 0 0 233.193 1.054 50 0 BDAARN COC(=O)c1ccc(N[C@H]2CCOC2)nc1 ZINC000032558361 384276944 /nfs/dbraw/zinc/27/69/44/384276944.db2.gz PBDXVDLKWVTMPT-VIFPVBQESA-N 0 0 222.244 1.069 50 0 BDAARN CN(CC(F)F)C(=O)[C@H]1CCC[C@@H](O)C1 ZINC000336623140 384246520 /nfs/dbraw/zinc/24/65/20/384246520.db2.gz HUTHNLHLCZIPEK-JGVFFNPUSA-N 0 0 221.247 1.261 50 0 BDAARN O=C1NC[C@@H](COC[C@@H]2CC=CCC2)O1 ZINC000004326936 384277151 /nfs/dbraw/zinc/27/71/51/384277151.db2.gz BBNWURQUIAKTKC-ZJUUUORDSA-N 0 0 211.261 1.468 50 0 BDAARN COc1ncccc1C(=O)c1ccccn1 ZINC000043210660 384265323 /nfs/dbraw/zinc/26/53/23/384265323.db2.gz FSIZLYHTSHDMAL-UHFFFAOYSA-N 0 0 214.224 1.716 50 0 BDAARN O=C(Cc1cnccn1)NCCC1=CCCC1 ZINC000408516164 384265488 /nfs/dbraw/zinc/26/54/88/384265488.db2.gz MHQZFCXGGIEOBM-UHFFFAOYSA-N 0 0 231.299 1.636 50 0 BDAARN COC(=O)c1ccc(N[C@@H]2CCOC2)nc1 ZINC000032558360 384276341 /nfs/dbraw/zinc/27/63/41/384276341.db2.gz PBDXVDLKWVTMPT-SECBINFHSA-N 0 0 222.244 1.069 50 0 BDAARN Cc1ccc(C)c(NC(=O)[C@H]2CCC(=O)N2)c1 ZINC000012404772 384320261 /nfs/dbraw/zinc/32/02/61/384320261.db2.gz WJKRCECFCAIKAG-SNVBAGLBSA-N 0 0 232.283 1.521 50 0 BDAARN O=C1NCC[C@@H]1Nc1ccc(Cl)cc1F ZINC000179037639 384297434 /nfs/dbraw/zinc/29/74/34/384297434.db2.gz PPZXYOHQMAYVKZ-VIFPVBQESA-N 0 0 228.654 1.780 50 0 BDAARN CCc1cc(N[C@@H]2CCO[C@H]2C)n(C)n1 ZINC000097045750 384302368 /nfs/dbraw/zinc/30/23/68/384302368.db2.gz ZTNZZRUPRLNMBV-WCBMZHEXSA-N 0 0 209.293 1.572 50 0 BDAARN COC(=O)c1ccc2c(c1)NCC[S@]2=O ZINC000043827617 384303739 /nfs/dbraw/zinc/30/37/39/384303739.db2.gz ZXMCTTJSFLNWHF-HNNXBMFYSA-N 0 0 225.269 1.006 50 0 BDAARN COC(=O)c1ccc(CNC(C)=O)cc1 ZINC000012847193 384337945 /nfs/dbraw/zinc/33/79/45/384337945.db2.gz AQBLWRHHNAOLQO-UHFFFAOYSA-N 0 0 207.229 1.109 50 0 BDAARN CCOC(=O)[C@H]1C[C@@H]1NC(=O)OC(C)(C)C ZINC000075824242 384339932 /nfs/dbraw/zinc/33/99/32/384339932.db2.gz WQCFOWMOJLYSPS-YUMQZZPRSA-N 0 0 229.276 1.463 50 0 BDAARN C/C=C/CS(=O)(=O)Cc1csc(C)n1 ZINC000078527180 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CCOc1ccc(CC2C(=O)N=CNC2=O)cc1 ZINC000008660914 342801822 /nfs/dbraw/zinc/80/18/22/342801822.db2.gz SKQFJXSIANMQEA-UHFFFAOYSA-N 0 0 246.266 1.877 50 0 BDAARN CCC(CC)NS(=O)(=O)c1c(C)noc1C ZINC000013071268 168389235 /nfs/dbraw/zinc/38/92/35/168389235.db2.gz KWNCPYVASJXAMI-UHFFFAOYSA-N 0 0 246.332 1.758 50 0 BDAARN COCC1N=NC(=S)N1c1ccccc1 ZINC000006533607 342779158 /nfs/dbraw/zinc/77/91/58/342779158.db2.gz PRXNKTGXESJDAU-UHFFFAOYSA-N 0 0 221.285 1.702 50 0 BDAARN Cn1c([C@@H](O)c2ccccc2)n[nH]c1=S ZINC000006557189 342779397 /nfs/dbraw/zinc/77/93/97/342779397.db2.gz PUHARJNOBAHWFF-QMMMGPOBSA-N 0 0 221.285 1.559 50 0 BDAARN Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)o1 ZINC000005618457 178436890 /nfs/dbraw/zinc/43/68/90/178436890.db2.gz WZKBJEQGVFVFAJ-UHFFFAOYSA-N 0 0 244.250 1.939 50 0 BDAARN O=C([O-])c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000006681908 342780909 /nfs/dbraw/zinc/78/09/09/342780909.db2.gz WXHIHVWVXVVGAX-UHFFFAOYSA-N 0 0 235.283 1.859 50 0 BDAARN CCOc1cccc2cc(C(N)=O)c(=O)oc21 ZINC000006702845 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RSAXMMQLMAJBDE-LURJTMIESA-N 0 0 228.317 1.525 50 0 BDAARN COC[C@@H](C)NS(=O)(=O)c1cccs1 ZINC000007376890 388085054 /nfs/dbraw/zinc/08/50/54/388085054.db2.gz QBBXIZFDTTYZKO-SSDOTTSWSA-N 0 0 235.330 1.061 50 0 BDAARN CN(C[C@@H]1CCCO1)C(=O)c1ncccc1O ZINC000042466411 388093853 /nfs/dbraw/zinc/09/38/53/388093853.db2.gz DHZVKBNPGATKRW-VIFPVBQESA-N 0 0 236.271 1.038 50 0 BDAARN COC(=O)c1ccc(OC(F)F)cn1 ZINC000118048176 388094594 /nfs/dbraw/zinc/09/45/94/388094594.db2.gz GYLVRIHLZDZLRZ-UHFFFAOYSA-N 0 0 203.144 1.470 50 0 BDAARN Cc1nnn2cc(Br)ccc12 ZINC000083297276 388047899 /nfs/dbraw/zinc/04/78/99/388047899.db2.gz LANPIAKLVSACTR-UHFFFAOYSA-N 0 0 212.050 1.800 50 0 BDAARN C[C@@H](NC(=O)NCCO)c1ccc(Cl)s1 ZINC000042874456 388116393 /nfs/dbraw/zinc/11/63/93/388116393.db2.gz BILVVFQYYRMWCF-ZCFIWIBFSA-N 0 0 248.735 1.754 50 0 BDAARN Cn1cnnc1NC(=O)c1cc2ccccc2[nH]1 ZINC000164098246 388151537 /nfs/dbraw/zinc/15/15/37/388151537.db2.gz PHQMMVJSCDWJHB-UHFFFAOYSA-N 0 0 241.254 1.549 50 0 BDAARN CC(=O)c1cc(NC2=CC(=O)NC2)ccc1O ZINC000524734468 388253922 /nfs/dbraw/zinc/25/39/22/388253922.db2.gz HZKKFLQCYZYFKW-UHFFFAOYSA-N 0 0 232.239 1.020 50 0 BDAARN Cc1nnc(CCC(=O)N2CCC[C@@H](C)C2)o1 ZINC000041193418 388261126 /nfs/dbraw/zinc/26/11/26/388261126.db2.gz DYYGSNWXSIWQNT-SECBINFHSA-N 0 0 237.303 1.569 50 0 BDAARN C[C@@H](O)c1cccc(NC2=CC(=O)NC2)c1 ZINC000524734079 388254353 /nfs/dbraw/zinc/25/43/53/388254353.db2.gz UIRZEJTZYFPGJT-MRVPVSSYSA-N 0 0 218.256 1.166 50 0 BDAARN Cc1cc(=O)n(C[C@@H](C)O)c(-c2ccccc2)n1 ZINC000065286693 388255311 /nfs/dbraw/zinc/25/53/11/388255311.db2.gz RCRLUDYLIFIGMM-LLVKDONJSA-N 0 0 244.294 1.600 50 0 BDAARN CCn1ccc(C(=O)NCC2CCOCC2)n1 ZINC000169750776 388256305 /nfs/dbraw/zinc/25/63/05/388256305.db2.gz KYASUXYPXREPOO-UHFFFAOYSA-N 0 0 237.303 1.059 50 0 BDAARN Cc1ccc(NC(=O)C2=NCCN2)cc1C ZINC000170621766 388259432 /nfs/dbraw/zinc/25/94/32/388259432.db2.gz BISPCHBKTQASDB-UHFFFAOYSA-N 0 0 217.272 1.244 50 0 BDAARN Cn1ccc(CC(=O)Nc2ccccn2)c1 ZINC000065373078 388260003 /nfs/dbraw/zinc/26/00/03/388260003.db2.gz IXIBYAXCPGPCLU-UHFFFAOYSA-N 0 0 215.256 1.601 50 0 BDAARN Cc1nnc(CN[C@H](C)[C@H]2CCCO2)o1 ZINC000170594701 388239804 /nfs/dbraw/zinc/23/98/04/388239804.db2.gz MPYKVIYQPMBFFG-VXNVDRBHSA-N 0 0 211.265 1.035 50 0 BDAARN COC(C)(C)C(=O)Nc1ccc(O)cc1F ZINC000170593952 388239867 /nfs/dbraw/zinc/23/98/67/388239867.db2.gz QGDPDUAJWYVSOG-UHFFFAOYSA-N 0 0 227.235 1.895 50 0 BDAARN CN(Cc1ccco1)c1ncnc2c1cnn2C ZINC000014215772 388240997 /nfs/dbraw/zinc/24/09/97/388240997.db2.gz ZPBDHQJVZORXDZ-UHFFFAOYSA-N 0 0 243.270 1.593 50 0 BDAARN COC(=O)[C@H](NCc1sccc1C)[C@H](C)O ZINC000170608747 388246584 /nfs/dbraw/zinc/24/65/84/388246584.db2.gz UNABMBVEAJTLMJ-WCBMZHEXSA-N 0 0 243.328 1.069 50 0 BDAARN COc1c(F)cccc1-c1n[nH]c(C)n1 ZINC000065399216 388280458 /nfs/dbraw/zinc/28/04/58/388280458.db2.gz FHOOTWCMVZWRDA-UHFFFAOYSA-N 0 0 207.208 1.928 50 0 BDAARN CNc1nnc(-c2cc(C)n(C)n2)s1 ZINC000002739348 388349349 /nfs/dbraw/zinc/34/93/49/388349349.db2.gz URASXKZVJGXMDG-UHFFFAOYSA-N 0 0 209.278 1.289 50 0 BDAARN COC(=O)c1cc(-c2ccco2)n2nccc2n1 ZINC000002758621 388349720 /nfs/dbraw/zinc/34/97/20/388349720.db2.gz YYGVUCMTQOEHOY-UHFFFAOYSA-N 0 0 243.222 1.776 50 0 BDAARN CONC(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000056677630 388351540 /nfs/dbraw/zinc/35/15/40/388351540.db2.gz DZQOXGAGZKCVIR-HYXAFXHYSA-N 0 0 221.212 1.106 50 0 BDAARN Cc1ccc(C(=O)OCCC(N)=O)cc1Cl ZINC000089643337 388356927 /nfs/dbraw/zinc/35/69/27/388356927.db2.gz MUVCHWJQMKXQBI-UHFFFAOYSA-N 0 0 241.674 1.681 50 0 BDAARN C[C@@H](C(N)=O)N1CC[C@@H](c2cccc(F)c2)C1 ZINC000227142903 388358599 /nfs/dbraw/zinc/35/85/99/388358599.db2.gz HIAJEVGYKSIRLP-GXSJLCMTSA-N 0 0 236.290 1.489 50 0 BDAARN O=C(Nc1nc[nH]n1)c1cc2ccccc2[nH]1 ZINC000057846619 388370119 /nfs/dbraw/zinc/37/01/19/388370119.db2.gz FNBXOVZEHRKGEE-UHFFFAOYSA-N 0 0 227.227 1.538 50 0 BDAARN CC[C@H](CCO)CNc1ccc2nc(C)nn2n1 ZINC000252497009 388373380 /nfs/dbraw/zinc/37/33/80/388373380.db2.gz PXJHJYIWVXGFEM-SNVBAGLBSA-N 0 0 249.318 1.253 50 0 BDAARN CCO[C@H](C)c1noc([C@@H]2CCOC2)n1 ZINC000089984975 388379662 /nfs/dbraw/zinc/37/96/62/388379662.db2.gz MASDLHZIASGWNS-HTQZYQBOSA-N 0 0 212.249 1.671 50 0 BDAARN CCO[C@H](C)c1noc([C@H]2CCOC2)n1 ZINC000089984977 388379718 /nfs/dbraw/zinc/37/97/18/388379718.db2.gz MASDLHZIASGWNS-SFYZADRCSA-N 0 0 212.249 1.671 50 0 BDAARN C[C@H](O)CN(C)c1ncc(Br)cn1 ZINC000067119849 388381897 /nfs/dbraw/zinc/38/18/97/388381897.db2.gz XMSPYZIPDQGZPT-LURJTMIESA-N 0 0 246.108 1.056 50 0 BDAARN Cc1cc(C)c2c(n1)oc1c2ncn(C)c1=O ZINC000032124339 388392372 /nfs/dbraw/zinc/39/23/72/388392372.db2.gz ZATDWVQQVBEYFN-UHFFFAOYSA-N 0 0 229.239 1.692 50 0 biogenic BDAARN COc1nc(C(F)(F)F)ccc1CO ZINC000090555677 388402794 /nfs/dbraw/zinc/40/27/94/388402794.db2.gz DRLXEUBRTSMAHB-UHFFFAOYSA-N 0 0 207.151 1.601 50 0 BDAARN O=C(Nc1ncccc1O)c1ccco1 ZINC000009694246 388440159 /nfs/dbraw/zinc/44/01/59/388440159.db2.gz MPTUTHTWLRABOO-UHFFFAOYSA-N 0 0 204.185 1.633 50 0 BDAARN CC1(C)OCC2(CN(C(=O)C3CC3)C2)CO1 ZINC000070971488 388442051 /nfs/dbraw/zinc/44/20/51/388442051.db2.gz ZHOMYSBKRJKDHV-UHFFFAOYSA-N 0 0 225.288 1.008 50 0 BDAARN C[C@]12CCC(=O)N1Cc1ccccc1N2 ZINC000009937085 388442728 /nfs/dbraw/zinc/44/27/28/388442728.db2.gz VZZCSSUDWYPEDN-GFCCVEGCSA-N 0 0 202.257 1.951 50 0 biogenic BDAARN C[C@H](CO)CS[C@@H]1C[C@@H](C)OC1=O ZINC000195532552 388478169 /nfs/dbraw/zinc/47/81/69/388478169.db2.gz DQIWBTCXKTXIFD-BWZBUEFSSA-N 0 0 204.291 1.052 50 0 BDAARN COC1(CNC(=O)CC2CC2)CCSCC1 ZINC000245093456 388413275 /nfs/dbraw/zinc/41/32/75/388413275.db2.gz ROIKGLWIURUUDM-UHFFFAOYSA-N 0 0 243.372 1.815 50 0 BDAARN CCOc1cc(C(=O)N2CCCC2)ncn1 ZINC000245053585 388413303 /nfs/dbraw/zinc/41/33/03/388413303.db2.gz PBRSSKDRIQAGBI-UHFFFAOYSA-N 0 0 221.260 1.111 50 0 BDAARN COC(=O)CNC(=O)C[C@@H](C)C1CCCCC1 ZINC000069417564 388416026 /nfs/dbraw/zinc/41/60/26/388416026.db2.gz TVLJODGAMDMDQX-SNVBAGLBSA-N 0 0 241.331 1.882 50 0 BDAARN CN(Cc1cccc(F)c1)C(=O)c1cnccn1 ZINC000040458926 388417194 /nfs/dbraw/zinc/41/71/94/388417194.db2.gz QLVWWMZEJJZAFD-UHFFFAOYSA-N 0 0 245.257 1.888 50 0 BDAARN C[C@H]([C@H](C)N[C@H]1C[C@@H](C)OC1=O)n1cccn1 ZINC000069493302 388418001 /nfs/dbraw/zinc/41/80/01/388418001.db2.gz XLRCKWRJQOSDJY-YTWAJWBKSA-N 0 0 237.303 1.126 50 0 BDAARN Cc1cnc(CN2CCc3cncnc3C2)cn1 ZINC000069518328 388418496 /nfs/dbraw/zinc/41/84/96/388418496.db2.gz DDRQBSXXAVWIQZ-UHFFFAOYSA-N 0 0 241.298 1.133 50 0 BDAARN O=C(CC[C@@H]1CCCO1)NCc1ccccn1 ZINC000040505952 388419281 /nfs/dbraw/zinc/41/92/81/388419281.db2.gz RADBLDQEHOMCFJ-LBPRGKRZSA-N 0 0 234.299 1.657 50 0 BDAARN CC/C=C(/C)C(=O)N1CCN(CC)CC1 ZINC000040505166 388419335 /nfs/dbraw/zinc/41/93/35/388419335.db2.gz ZOQIQHZYIQLQJQ-WDZFZDKYSA-N 0 0 210.321 1.507 50 0 BDAARN c1ncc2c(n1)CN(C[C@H]1CCCCO1)CC2 ZINC000069538691 388419876 /nfs/dbraw/zinc/41/98/76/388419876.db2.gz QLVPAQIOBRANAC-GFCCVEGCSA-N 0 0 233.315 1.404 50 0 BDAARN c1ncc2c(n1)CN(C[C@@H]1CCCCO1)CC2 ZINC000069538689 388420126 /nfs/dbraw/zinc/42/01/26/388420126.db2.gz QLVPAQIOBRANAC-LBPRGKRZSA-N 0 0 233.315 1.404 50 0 BDAARN CCc1ccccc1NC(=O)N[C@H](C)CO ZINC000040526464 388420582 /nfs/dbraw/zinc/42/05/82/388420582.db2.gz KVOOZHFCGUITRF-SECBINFHSA-N 0 0 222.288 1.751 50 0 BDAARN CC(C)CCNC(=O)c1ccnc(N(C)C)c1 ZINC000040535403 388420729 /nfs/dbraw/zinc/42/07/29/388420729.db2.gz UUQYTKRHDBWVEF-UHFFFAOYSA-N 0 0 235.331 1.924 50 0 BDAARN COc1ncccc1NC(=O)[C@@H]1CCCO1 ZINC000040541609 388420815 /nfs/dbraw/zinc/42/08/15/388420815.db2.gz GFVJPNDHXBFRTJ-VIFPVBQESA-N 0 0 222.244 1.208 50 0 BDAARN COC(=O)[C@H](C)N(Cc1cc(C)on1)C1CC1 ZINC000069587015 388421637 /nfs/dbraw/zinc/42/16/37/388421637.db2.gz CFQZAEZWGKSMHD-VIFPVBQESA-N 0 0 238.287 1.509 50 0 BDAARN COC[C@](C)(O)CNC(=O)Nc1cccs1 ZINC000069916130 388430063 /nfs/dbraw/zinc/43/00/63/388430063.db2.gz FJIDKHBULUYTSB-SNVBAGLBSA-N 0 0 244.316 1.267 50 0 BDAARN Cc1noc(OCC(=O)Nc2ccccc2)n1 ZINC000070040231 388432087 /nfs/dbraw/zinc/43/20/87/388432087.db2.gz YTMALGVFJBDFTA-UHFFFAOYSA-N 0 0 233.227 1.396 50 0 BDAARN C[C@H](C1CC1)N(C)C(=O)c1nccn1C ZINC000070009276 388432283 /nfs/dbraw/zinc/43/22/83/388432283.db2.gz AVBAYAZTVQLCAQ-MRVPVSSYSA-N 0 0 207.277 1.291 50 0 BDAARN Cn1ncc2c1ncnc2N1CCCCCC1 ZINC000009531879 388437018 /nfs/dbraw/zinc/43/70/18/388437018.db2.gz AXUAHIMNNYQGBN-UHFFFAOYSA-N 0 0 231.303 1.744 50 0 BDAARN CCC[C@H](C)C(=O)N1CCOC[C@@]12CCOC2 ZINC000194439717 388490511 /nfs/dbraw/zinc/49/05/11/388490511.db2.gz QYQLOSLUXFVAOM-AAEUAGOBSA-N 0 0 241.331 1.441 50 0 BDAARN Cn1nccc1C(=O)NCc1ccccc1F ZINC000006741107 388526888 /nfs/dbraw/zinc/52/68/88/388526888.db2.gz CTDHVJMQZHJIDJ-UHFFFAOYSA-N 0 0 233.246 1.489 50 0 BDAARN Cc1ccoc1C(=O)N1CCC[C@H]2COC[C@H]21 ZINC000253397020 388590034 /nfs/dbraw/zinc/59/00/34/388590034.db2.gz RJEQBSDALJAQPV-WDEREUQCSA-N 0 0 235.283 1.839 50 0 BDAARN CC(C)CCO[C@@H](C)C(=O)Nc1ncn(C)n1 ZINC000253423091 388591843 /nfs/dbraw/zinc/59/18/43/388591843.db2.gz JXFFWSFXSJBHKU-VIFPVBQESA-N 0 0 240.307 1.205 50 0 BDAARN COC[C@H](C)NC(=O)Nc1ccccc1 ZINC000000388970 388592102 /nfs/dbraw/zinc/59/21/02/388592102.db2.gz OEZXDVHORFGUPV-VIFPVBQESA-N 0 0 208.261 1.843 50 0 BDAARN CC(C)[C@@H]1C(=O)NCCN1CC(F)(F)F ZINC000108860067 388631279 /nfs/dbraw/zinc/63/12/79/388631279.db2.gz XJPURNQBMKDEMR-SSDOTTSWSA-N 0 0 224.226 1.005 50 0 BDAARN Cn1cc(C(=O)N2CCOC3(CCCC3)C2)cn1 ZINC000084317354 388654619 /nfs/dbraw/zinc/65/46/19/388654619.db2.gz PLXGJKDLVFTYDK-UHFFFAOYSA-N 0 0 249.314 1.205 50 0 BDAARN CO[C@@H](C)CNC(=O)N[C@@H](C)C1CCC1 ZINC000225512572 388727114 /nfs/dbraw/zinc/72/71/14/388727114.db2.gz POFWCIXQGAWOTM-IUCAKERBSA-N 0 0 214.309 1.509 50 0 BDAARN CCCc1ccc(C(=O)N[C@H](C)C(N)=O)cc1 ZINC000095954967 388794029 /nfs/dbraw/zinc/79/40/29/388794029.db2.gz RJGVJXXJKTWBRG-SECBINFHSA-N 0 0 234.299 1.243 50 0 BDAARN CC(C)[C@H](O)C1(CNC(=O)NC(C)(C)C)CC1 ZINC000095986538 388800292 /nfs/dbraw/zinc/80/02/92/388800292.db2.gz HDAOLJRYOLOJFY-JTQLQIEISA-N 0 0 242.363 1.881 50 0 BDAARN COC1(CNC(=O)NC(C)C)CCC1 ZINC000096001604 388801185 /nfs/dbraw/zinc/80/11/85/388801185.db2.gz 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COc1cc([C@@H](C)[NH3+])ccc1OCC(=O)[O-] ZINC000032627486 175013277 /nfs/dbraw/zinc/01/32/77/175013277.db2.gz JRXRMZMQYPBWRN-SSDOTTSWSA-N 0 0 225.244 1.178 50 0 BDAARN COc1cc2nc(C)[nH]c(=O)c2cc1OC ZINC000016939466 175028024 /nfs/dbraw/zinc/02/80/24/175028024.db2.gz WMDKXNXSIGTHGJ-UHFFFAOYSA-N 0 0 220.228 1.249 50 0 BDAARN COc1ccc(-c2n[nH]cc2C=O)cc1 ZINC000018254894 175028780 /nfs/dbraw/zinc/02/87/80/175028780.db2.gz QSGGFCPKXTULQQ-UHFFFAOYSA-N 0 0 202.213 1.898 50 0 BDAARN COc1cc2oc(=O)cc(C)c2cc1C=O ZINC000000268520 175028846 /nfs/dbraw/zinc/02/88/46/175028846.db2.gz YEOSNDGILYAJQP-UHFFFAOYSA-N 0 0 218.208 1.923 50 0 biogenic BDAARN COc1ccc(-c2c[nH]c(NC(C)=O)n2)cc1 ZINC000014988091 175030253 /nfs/dbraw/zinc/03/02/53/175030253.db2.gz ZKGJXHLCLULAJF-UHFFFAOYSA-N 0 0 231.255 1.466 50 0 BDAARN COc1ccc(-c2cc(CNC(C)=O)on2)cc1 ZINC000001393801 175031251 /nfs/dbraw/zinc/03/12/51/175031251.db2.gz JQPAKEIKNZCSHR-UHFFFAOYSA-N 0 0 246.266 1.986 50 0 BDAARN COc1ccc(-c2ccc(N)cc2)nn1 ZINC000026420629 175033856 /nfs/dbraw/zinc/03/38/56/175033856.db2.gz WAMQNXJKSCISIX-UHFFFAOYSA-N 0 0 201.229 1.734 50 0 BDAARN COc1ccc(-n2cc(C)cn2)cc1CO ZINC000065373210 175043885 /nfs/dbraw/zinc/04/38/85/175043885.db2.gz JZZVOBOBSRSMMU-UHFFFAOYSA-N 0 0 218.256 1.682 50 0 BDAARN COc1ccc(/C=C/C(=O)[O-])cc1C[NH+](C)C ZINC000012355510 175047619 /nfs/dbraw/zinc/04/76/19/175047619.db2.gz UJBHNCBRCWQMAD-FNORWQNLSA-N 0 0 235.283 1.855 50 0 BDAARN COc1ccc(=O)n(CCc2ccc(C)cc2)n1 ZINC000194694765 175050601 /nfs/dbraw/zinc/05/06/01/175050601.db2.gz RWGPUXCYSOGMRA-UHFFFAOYSA-N 0 0 244.294 1.803 50 0 BDAARN COc1ccc(C(=O)NCc2ccco2)cn1 ZINC000008988137 175061111 /nfs/dbraw/zinc/06/11/11/175061111.db2.gz QXUBSTWFOQACCT-UHFFFAOYSA-N 0 0 232.239 1.613 50 0 BDAARN COc1ccc(C(N)=O)cc1Br ZINC000020136286 175069849 /nfs/dbraw/zinc/06/98/49/175069849.db2.gz TYWVUCRHAURJMY-UHFFFAOYSA-N 0 0 230.061 1.557 50 0 BDAARN COc1ccc(C)cc1Nc1cnnc(=O)[nH]1 ZINC000011903619 175078854 /nfs/dbraw/zinc/07/88/54/175078854.db2.gz DSLDGNMJDICRPD-UHFFFAOYSA-N 0 0 232.243 1.226 50 0 BDAARN COc1ccc(CN2CCOCC2)cc1O ZINC000019633554 175100718 /nfs/dbraw/zinc/10/07/18/175100718.db2.gz TVZOHZJSVOFGHJ-UHFFFAOYSA-N 0 0 223.272 1.233 50 0 BDAARN COc1ccc(CN2CCOC[C@@H]2C)nc1 ZINC000095986406 175101003 /nfs/dbraw/zinc/10/10/03/175101003.db2.gz CGSHLXVGYVEORA-JTQLQIEISA-N 0 0 222.288 1.311 50 0 BDAARN COc1ccc(CN2CCOCC2)cc1F ZINC000058439225 175102038 /nfs/dbraw/zinc/10/20/38/175102038.db2.gz CSWNQAZIGGYVAI-UHFFFAOYSA-N 0 0 225.263 1.667 50 0 BDAARN COc1ccc(C[NH2+][C@@H](C)C(=O)[O-])cc1Cl ZINC000041689491 175108778 /nfs/dbraw/zinc/10/87/78/175108778.db2.gz QOUZICUACVUIQI-ZETCQYMHSA-N 0 0 243.690 1.911 50 0 BDAARN COc1ccc(COC[C@@H](C)CO)cc1 ZINC000038252076 175113788 /nfs/dbraw/zinc/11/37/88/175113788.db2.gz VXWJQPCCVVLLAN-JTQLQIEISA-N 0 0 210.273 1.840 50 0 BDAARN COc1ccc(N2C(=O)[C@@H]3CCCN3C2=O)cc1 ZINC000000809642 175139231 /nfs/dbraw/zinc/13/92/31/175139231.db2.gz KHAPNJNOROBLNT-NSHDSACASA-N 0 0 246.266 1.626 50 0 biogenic BDAARN COc1ccc(NC(=O)CCn2cccn2)cc1 ZINC000020602889 175141931 /nfs/dbraw/zinc/14/19/31/175141931.db2.gz IHPQXZZZAJKHAF-UHFFFAOYSA-N 0 0 245.282 1.921 50 0 BDAARN COc1ccc(NC(=O)Nc2cnn(C)c2)cn1 ZINC000044973414 175144487 /nfs/dbraw/zinc/14/44/87/175144487.db2.gz UDGIGLNMTMGBOK-UHFFFAOYSA-N 0 0 247.258 1.468 50 0 BDAARN COc1ccc(Nc2nc(=O)cc(N)[nH]2)cc1 ZINC000017173402 175156748 /nfs/dbraw/zinc/15/67/48/175156748.db2.gz DSMQEMMXWXWKGR-UHFFFAOYSA-N 0 0 232.243 1.104 50 0 BDAARN COc1ccc(OC(=O)c2cnn(C)c2)cc1C ZINC000096442482 175162986 /nfs/dbraw/zinc/16/29/86/175162986.db2.gz DRVVWBUEQJAOGF-UHFFFAOYSA-N 0 0 246.266 1.956 50 0 BDAARN COc1ccc(OC)c2[nH]c(C(N)=O)cc21 ZINC000008473624 175169921 /nfs/dbraw/zinc/16/99/21/175169921.db2.gz GCWMXHXSDWMWJV-UHFFFAOYSA-N 0 0 220.228 1.284 50 0 BDAARN COc1ccc(Oc2nonc2N)cc1 ZINC000002565621 175173717 /nfs/dbraw/zinc/17/37/17/175173717.db2.gz NWBQGVQQVXAJBM-UHFFFAOYSA-N 0 0 207.189 1.453 50 0 BDAARN COc1ccc(S[C@@H](C)C(N)=O)cc1 ZINC000021117044 175175498 /nfs/dbraw/zinc/17/54/98/175175498.db2.gz DGJGETPTNUNFST-ZETCQYMHSA-N 0 0 211.286 1.661 50 0 BDAARN COc1ccc([C@@H]2NC(=O)CS2)cc1 ZINC000000193222 175185222 /nfs/dbraw/zinc/18/52/22/175185222.db2.gz WRUXGMVAJPNHHU-SNVBAGLBSA-N 0 0 209.270 1.557 50 0 BDAARN COc1ccc2c(N)ccnc2c1OC ZINC000049582026 175205052 /nfs/dbraw/zinc/20/50/52/175205052.db2.gz SYTHKTKWSHBYKQ-UHFFFAOYSA-N 0 0 204.229 1.834 50 0 BDAARN COc1ccc2c(c1)CCC[C@H]2CNC(=O)CO ZINC000097095334 175208076 /nfs/dbraw/zinc/20/80/76/175208076.db2.gz JQBSBDFBIUIPDG-NSHDSACASA-N 0 0 249.310 1.224 50 0 BDAARN COc1ccc2nc(-c3ccc(N)cc3)cn2n1 ZINC000253404536 175226633 /nfs/dbraw/zinc/22/66/33/175226633.db2.gz RCXSOTXEURCDLS-UHFFFAOYSA-N 0 0 240.266 1.987 50 0 BDAARN COc1cccc(-c2n[nH]c(=O)n2C(C)C)c1 ZINC000065373639 175235638 /nfs/dbraw/zinc/23/56/38/175235638.db2.gz DRYSNFUBKVEPHH-UHFFFAOYSA-N 0 0 233.271 1.828 50 0 BDAARN COc1cccc(-c2nnc(N)o2)c1OC ZINC000019437107 175237352 /nfs/dbraw/zinc/23/73/52/175237352.db2.gz MUHOWTKEFHYBKI-UHFFFAOYSA-N 0 0 221.216 1.336 50 0 BDAARN COc1cccc(C(=O)N2CCCO2)c1F ZINC000154819310 175243451 /nfs/dbraw/zinc/24/34/51/175243451.db2.gz CUIABIQNZXFPMD-UHFFFAOYSA-N 0 0 225.219 1.612 50 0 BDAARN COc1cccc(C(=O)N2CCCC2)c1OC ZINC000000496399 175243783 /nfs/dbraw/zinc/24/37/83/175243783.db2.gz NPILKNNMZRNYBJ-UHFFFAOYSA-N 0 0 235.283 1.940 50 0 BDAARN COc1cccc(C(=O)N2C[C@@H](F)[C@@H](F)C2)c1 ZINC000295594481 175244300 /nfs/dbraw/zinc/24/43/00/175244300.db2.gz DSHALZIBMMGEFY-PHIMTYICSA-N 0 0 241.237 1.827 50 0 BDAARN COc1cccc(C(=O)Nc2nncs2)c1 ZINC000004167694 175245964 /nfs/dbraw/zinc/24/59/64/175245964.db2.gz UMVWXZHHIZNLAO-UHFFFAOYSA-N 0 0 235.268 1.799 50 0 in-vivo BDAARN COc1cccc(CC(=O)Nc2cc(C)[nH]n2)c1 ZINC000047555602 175250526 /nfs/dbraw/zinc/25/05/26/175250526.db2.gz TYGFOCKCKCPARO-UHFFFAOYSA-N 0 0 245.282 1.908 50 0 BDAARN COc1cccc(CC(=O)n2ccnc2)c1 ZINC000049815957 175250870 /nfs/dbraw/zinc/25/08/70/175250870.db2.gz WKNDSXKVUVEOPI-UHFFFAOYSA-N 0 0 216.240 1.775 50 0 BDAARN COc1cccc(CCCn2ccnn2)c1 ZINC000128073803 175252192 /nfs/dbraw/zinc/25/21/92/175252192.db2.gz JXDAFZPSTJWKEH-UHFFFAOYSA-N 0 0 217.272 1.920 50 0 BDAARN COc1cccc(CCc2nnc(N)s2)c1 ZINC000004129791 175254026 /nfs/dbraw/zinc/25/40/26/175254026.db2.gz YIYCIORYQRLLNX-UHFFFAOYSA-N 0 0 235.312 1.914 50 0 BDAARN COc1cccc(CNC(=O)c2ccno2)c1 ZINC000006584926 175263514 /nfs/dbraw/zinc/26/35/14/175263514.db2.gz JNZBAHSMPAMNFG-UHFFFAOYSA-N 0 0 232.239 1.613 50 0 BDAARN COc1cccc(CNc2nc(C)no2)c1 ZINC000095445187 175268486 /nfs/dbraw/zinc/26/84/86/175268486.db2.gz WQHPUVIFLVAYMY-UHFFFAOYSA-N 0 0 219.244 1.999 50 0 BDAARN COc1cccc(NC(=O)NCc2cc[nH]n2)c1 ZINC000041065654 175276148 /nfs/dbraw/zinc/27/61/48/175276148.db2.gz FIJTYDCGDNQSKO-UHFFFAOYSA-N 0 0 246.270 1.740 50 0 BDAARN COc1cccc(OC[C@H]2CNC(=S)O2)c1 ZINC000071774125 175283798 /nfs/dbraw/zinc/28/37/98/175283798.db2.gz FKYQGYLHWPUBJK-SNVBAGLBSA-N 0 0 239.296 1.347 50 0 BDAARN COc1cccc([C@@H](C)[N@H+](C)CC(=O)[O-])c1 ZINC000067587096 175286575 /nfs/dbraw/zinc/28/65/75/175286575.db2.gz KPKVWIXMSIBHFB-SECBINFHSA-N 0 0 223.272 1.773 50 0 BDAARN COc1cccc([C@@H](C)[NH2+][C@@H](C)C(=O)[O-])c1 ZINC000049353630 175287685 /nfs/dbraw/zinc/28/76/85/175287685.db2.gz LSUOBAXKFNQWLJ-BDAKNGLRSA-N 0 0 223.272 1.819 50 0 BDAARN COc1cccc([C@](C)(O)c2ncc[nH]2)c1 ZINC000328579603 175296905 /nfs/dbraw/zinc/29/69/05/175296905.db2.gz QSFWFPJPOUHATL-LBPRGKRZSA-N 0 0 218.256 1.674 50 0 BDAARN COc1cccc2c1CC[C@@H](NC(C)=O)[C@@H]2O ZINC000004100862 175302737 /nfs/dbraw/zinc/30/27/37/175302737.db2.gz VNUKQSNBISETIU-DGCLKSJQSA-N 0 0 235.283 1.180 50 0 BDAARN COc1cccc2ccc(NCC(N)=O)nc21 ZINC000032558332 175307852 /nfs/dbraw/zinc/30/78/52/175307852.db2.gz PRLPZNQWJVDOEH-UHFFFAOYSA-N 0 0 231.255 1.141 50 0 BDAARN COc1ccccc1-n1c(N)cc(=O)[nH]c1=S ZINC000018217764 175312496 /nfs/dbraw/zinc/31/24/96/175312496.db2.gz CCYIETUVTRBBDU-UHFFFAOYSA-N 0 0 249.295 1.486 50 0 BDAARN COc1ccccc1-n1ccnc(OC)c1=O ZINC000013362850 175312709 /nfs/dbraw/zinc/31/27/09/175312709.db2.gz ABXDHLLEVYNVIJ-UHFFFAOYSA-N 0 0 232.239 1.250 50 0 BDAARN COc1ccccc1/C=C1\NC(=S)N(C)C1=O ZINC000004754441 175315339 /nfs/dbraw/zinc/31/53/39/175315339.db2.gz PHVYDKIPIPPFDP-CLFYSBASSA-N 0 0 248.307 1.383 50 0 BDAARN COc1ccccc1C1=NC(=O)CS1 ZINC000000235365 175320603 /nfs/dbraw/zinc/32/06/03/175320603.db2.gz DAUGOFJIUMTHAA-UHFFFAOYSA-N 0 0 207.254 1.715 50 0 BDAARN COc1ccccc1N1CCS[C@@H]1C(N)=O ZINC000000053594 175335975 /nfs/dbraw/zinc/33/59/75/175335975.db2.gz UDVYIADMPGEXEM-LLVKDONJSA-N 0 0 238.312 1.060 50 0 BDAARN COc1ccccc1NC(=O)c1ccc[nH]c1=O ZINC000025444312 175336951 /nfs/dbraw/zinc/33/69/51/175336951.db2.gz LXKJNYURJDVXSW-UHFFFAOYSA-N 0 0 244.250 1.636 50 0 BDAARN COc1ccccc1OCCNC(=O)[C@@H]1C[C@@H]1C ZINC000031243585 175340561 /nfs/dbraw/zinc/34/05/61/175340561.db2.gz VRDPXSADVZHONY-WDEREUQCSA-N 0 0 249.310 1.846 50 0 BDAARN COc1ccccc1OCc1nc(C)cc(=O)[nH]1 ZINC000010327200 175342056 /nfs/dbraw/zinc/34/20/56/175342056.db2.gz RZUHDCZQMUIWEE-UHFFFAOYSA-N 0 0 246.266 1.666 50 0 BDAARN COc1ccccc1[C@](C)(O)c1ncc[nH]1 ZINC000328579484 175356271 /nfs/dbraw/zinc/35/62/71/175356271.db2.gz KRIYJBMOHCJFNZ-LBPRGKRZSA-N 0 0 218.256 1.674 50 0 BDAARN COc1ccn(C)c(=O)c1Br ZINC000034849944 175356907 /nfs/dbraw/zinc/35/69/07/175356907.db2.gz WYDQWSLLEDKSKL-UHFFFAOYSA-N 0 0 218.050 1.156 50 0 BDAARN COc1ccnc(N(C)Cc2ccc(N)nc2)n1 ZINC000135983476 175361705 /nfs/dbraw/zinc/36/17/05/175361705.db2.gz PZFMZNUEQJJLCT-UHFFFAOYSA-N 0 0 245.286 1.099 50 0 BDAARN COc1ccnc(N[C@H](C)Cn2cccn2)n1 ZINC000069348085 175366807 /nfs/dbraw/zinc/36/68/07/175366807.db2.gz RHJZECWPLWRLOZ-SECBINFHSA-N 0 0 233.275 1.182 50 0 BDAARN COc1cn(-c2ccc(F)cc2)c(CO)cc1=O ZINC000168440695 175380789 /nfs/dbraw/zinc/38/07/89/175380789.db2.gz GXWOLZBRASBCRF-UHFFFAOYSA-N 0 0 249.241 1.478 50 0 BDAARN COc1cnn(-c2ccccc2)c(=O)c1N(C)C ZINC000000245720 175387683 /nfs/dbraw/zinc/38/76/83/175387683.db2.gz KEQAQYZTEGSDHS-UHFFFAOYSA-N 0 0 245.282 1.307 50 0 BDAARN CS(=O)(=O)Cc1nc(-c2ccccc2)no1 ZINC000046117006 175425801 /nfs/dbraw/zinc/42/58/01/175425801.db2.gz POHLHBMWIJLRKT-UHFFFAOYSA-N 0 0 238.268 1.281 50 0 BDAARN CS(=O)(=O)c1cccc2cccnc21 ZINC000039140297 175439589 /nfs/dbraw/zinc/43/95/89/175439589.db2.gz RPUNNHCLJDHINC-UHFFFAOYSA-N 0 0 207.254 1.638 50 0 BDAARN CSC[C@H](C)NC(=O)N1CCO[C@H](C)[C@@H]1C ZINC000089919901 175522504 /nfs/dbraw/zinc/52/25/04/175522504.db2.gz CCKDOKQYAZKVSO-LPEHRKFASA-N 0 0 246.376 1.557 50 0 BDAARN CSc1nsc(NC(=O)[C@H]2CCCO2)n1 ZINC000127121295 175593070 /nfs/dbraw/zinc/59/30/70/175593070.db2.gz SUTAGFUXICINOX-RXMQYKEDSA-N 0 0 245.329 1.378 50 0 BDAARN C[C@@H](CO)N(C)C(=O)c1cccc2cc[nH]c21 ZINC000095979641 175748030 /nfs/dbraw/zinc/74/80/30/175748030.db2.gz KDXCMTQMDGMFAJ-VIFPVBQESA-N 0 0 232.283 1.621 50 0 BDAARN C[C@@H](CO)NC(=O)c1cccc2ccccc21 ZINC000035204489 175756277 /nfs/dbraw/zinc/75/62/77/175756277.db2.gz YDEJEFGDWXXLCJ-JTQLQIEISA-N 0 0 229.279 1.950 50 0 BDAARN C[C@@H](Cn1cccn1)OC(=O)c1ccccn1 ZINC000083793259 175782940 /nfs/dbraw/zinc/78/29/40/175782940.db2.gz FSLSDBOSZUACAT-JTQLQIEISA-N 0 0 231.255 1.524 50 0 BDAARN C[C@@H](NC(=O)Nc1ccccn1)[C@@H]1CCCO1 ZINC000046972570 175840959 /nfs/dbraw/zinc/84/09/59/175840959.db2.gz CQFYOPXSQSRGRY-ZJUUUORDSA-N 0 0 235.287 1.771 50 0 BDAARN C[C@@H](O)CNC(=O)c1ccc(C(F)(F)F)nc1 ZINC000035222506 175979114 /nfs/dbraw/zinc/97/91/14/175979114.db2.gz ZELZNXBZPYZIDZ-ZCFIWIBFSA-N 0 0 248.204 1.211 50 0 BDAARN C[C@@H](Oc1ccccc1)C(=O)NC1CC1 ZINC000012380574 176005559 /nfs/dbraw/zinc/00/55/59/176005559.db2.gz DZQXTJQLKKATQN-SECBINFHSA-N 0 0 205.257 1.733 50 0 BDAARN C[C@@H](Oc1ccccc1Br)C(N)=O ZINC000012380310 176005642 /nfs/dbraw/zinc/00/56/42/176005642.db2.gz FVIIVIULKTZXPI-ZCFIWIBFSA-N 0 0 244.088 1.702 50 0 BDAARN C[C@@H](Oc1cccnc1)C(=O)Nc1cnccn1 ZINC000097379889 176006391 /nfs/dbraw/zinc/00/63/91/176006391.db2.gz MYDZNZJMQCQZTH-SECBINFHSA-N 0 0 244.254 1.278 50 0 BDAARN C[C@@H](Sc1nc2ccccc2[nH]1)C(N)=O ZINC000000126765 176010035 /nfs/dbraw/zinc/01/00/35/176010035.db2.gz VIBQLLJEOLYHMW-ZCFIWIBFSA-N 0 0 221.285 1.529 50 0 BDAARN C[C@@H](Sc1ncnc2sccc21)C(N)=O ZINC000006115492 176010272 /nfs/dbraw/zinc/01/02/72/176010272.db2.gz WIXDUNBPZZSEBF-RXMQYKEDSA-N 0 0 239.325 1.657 50 0 BDAARN C[C@@H](c1ccccn1)N(C)Cc1cn(C)nn1 ZINC000336701617 176026239 /nfs/dbraw/zinc/02/62/39/176026239.db2.gz NZUUKMSUOMYOMS-JTQLQIEISA-N 0 0 231.303 1.403 50 0 BDAARN C[C@@H]1CC(=O)Nc2nc3ccccc3c(=O)n21 ZINC000100740738 176050755 /nfs/dbraw/zinc/05/07/55/176050755.db2.gz ZWZDNQAULRINEI-SSDOTTSWSA-N 0 0 229.239 1.300 50 0 biogenic BDAARN C[C@@H]1CCCCN1S(=O)(=O)NCC1CC1 ZINC000065624479 176075721 /nfs/dbraw/zinc/07/57/21/176075721.db2.gz FUYSKVKLHLSGOA-SECBINFHSA-N 0 0 232.349 1.105 50 0 BDAARN C[C@@H]1CCCC[C@@H]1NC(=O)c1cccnc1N ZINC000050201599 176079874 /nfs/dbraw/zinc/07/98/74/176079874.db2.gz OGCWEGFLHGWJIP-KOLCDFICSA-N 0 0 233.315 1.972 50 0 BDAARN C[C@@H]1CCCC[C@H]1NC(=O)Cn1cccn1 ZINC000012978367 176086597 /nfs/dbraw/zinc/08/65/97/176086597.db2.gz PRAMGYCELZRWDF-GHMZBOCLSA-N 0 0 221.304 1.578 50 0 BDAARN C[C@@H]1CCN(Cc2ncc[nH]2)C[C@H]1n1ccnc1 ZINC000252486572 176179246 /nfs/dbraw/zinc/17/92/46/176179246.db2.gz LPXMLZIBENDAJC-VXGBXAGGSA-N 0 0 245.330 1.689 50 0 BDAARN C[C@@H]1CN(C(=O)Cc2ccccc2F)CCO1 ZINC000032863442 176248778 /nfs/dbraw/zinc/24/87/78/176248778.db2.gz XWPKAJFZMXKOGE-SNVBAGLBSA-N 0 0 237.274 1.616 50 0 BDAARN C[C@@H]1CN(C(=O)c2ccoc2)C[C@@H](C)O1 ZINC000032841392 176263691 /nfs/dbraw/zinc/26/36/91/176263691.db2.gz CZRWWUGVPMZVRU-RKDXNWHRSA-N 0 0 209.245 1.529 50 0 BDAARN C[C@@H]1CN(C)c2ccccc2C[N@@H+]1CCC(=O)[O-] ZINC000237499589 176280339 /nfs/dbraw/zinc/28/03/39/176280339.db2.gz NNWQOWCEIGBIDK-LLVKDONJSA-N 0 0 248.326 1.802 50 0 BDAARN C[C@@H]1COCCN1C(=O)CCc1ccccc1 ZINC000040634073 176334095 /nfs/dbraw/zinc/33/40/95/176334095.db2.gz VUJBDMOJPDLAFD-GFCCVEGCSA-N 0 0 233.311 1.867 50 0 BDAARN C[C@@H]1COCCN1Cc1noc(C(C)(C)C)n1 ZINC000051687507 176337906 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Cn1cnc2c1nc(Cl)nc2Cl ZINC000002023850 342714612 /nfs/dbraw/zinc/71/46/12/342714612.db2.gz HWMJNDVUIMQFEW-UHFFFAOYSA-N 0 0 203.032 1.670 50 0 BDAARN COC[C@H](C)NC(=O)CCc1ccccc1 ZINC000002191067 342716648 /nfs/dbraw/zinc/71/66/48/342716648.db2.gz CVEQKIDOFCRWNR-NSHDSACASA-N 0 0 221.300 1.770 50 0 BDAARN COC(=O)c1cnc2ccc(Cl)cn12 ZINC000004024808 342741116 /nfs/dbraw/zinc/74/11/16/342741116.db2.gz UFRZEIOOOFHTPS-UHFFFAOYSA-N 0 0 210.620 1.774 50 0 BDAARN [NH3+][C@@H](C(=O)[O-])c1ccc2ccccc2c1 ZINC000004204137 342743944 /nfs/dbraw/zinc/74/39/44/342743944.db2.gz XAJPMFUAJFQIIT-LLVKDONJSA-N 0 0 201.225 1.924 50 0 BDAARN COC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C ZINC000004218446 342744451 /nfs/dbraw/zinc/74/44/51/342744451.db2.gz XTEBQNDUKRDKGB-GMSGAONNSA-N 0 0 208.213 1.388 50 0 BDAARN FC(F)COCCSc1c[nH]nn1 ZINC000253393455 398279146 /nfs/dbraw/zinc/27/91/46/398279146.db2.gz PMPXBANKLBWUSJ-UHFFFAOYSA-N 0 0 209.221 1.179 50 0 BDAARN Cc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3C(=O)[O-] ZINC000004235102 342744801 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CCCCCOCn1cc(C)c(=O)[nH]c1=O ZINC000003136368 342730851 /nfs/dbraw/zinc/73/08/51/342730851.db2.gz KXHCPDVSKUOPST-UHFFFAOYSA-N 0 0 226.276 1.009 50 0 BDAARN Cc1ccc(N2C(=O)CNC2=S)c(C)c1 ZINC000003440576 342733541 /nfs/dbraw/zinc/73/35/41/342733541.db2.gz CYBZIXGOGAPGQZ-UHFFFAOYSA-N 0 0 220.297 1.525 50 0 BDAARN O=C1CNC(=S)N1c1ccc(Cl)cc1 ZINC000003440598 342733556 /nfs/dbraw/zinc/73/35/56/342733556.db2.gz GIKZSOCWOZJBCD-UHFFFAOYSA-N 0 0 226.688 1.561 50 0 BDAARN CCN(CC)C(=O)CNc1ccccc1 ZINC000003634727 342735297 /nfs/dbraw/zinc/73/52/97/342735297.db2.gz DQKMLOJHVJGWCB-UHFFFAOYSA-N 0 0 206.289 1.967 50 0 BDAARN C[C@@]([NH3+])(C(=O)[O-])c1ccc(Br)cc1 ZINC000003677078 342736318 /nfs/dbraw/zinc/73/63/18/342736318.db2.gz LCJMKSWXOYWTFZ-VIFPVBQESA-N 0 0 244.088 1.708 50 0 BDAARN C/C=C/CC(=O)N1CCO[C@@H](CCOC)C1 ZINC000584903853 342736654 /nfs/dbraw/zinc/73/66/54/342736654.db2.gz ZMKVHWVZNJQROW-UFFNRZRYSA-N 0 0 227.304 1.217 50 0 BDAARN Nc1nc(C(Cl)(Cl)Cl)ns1 ZINC000003844424 342737861 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COCc1cccc(NC(=O)c2nc[nH]n2)c1 ZINC000004715087 342751038 /nfs/dbraw/zinc/75/10/38/342751038.db2.gz SCBLDOBFKBKLBU-UHFFFAOYSA-N 0 0 232.243 1.203 50 0 BDAARN O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1 ZINC000006557730 342779324 /nfs/dbraw/zinc/77/93/24/342779324.db2.gz PLUVWHRAFOQZME-UHFFFAOYSA-N 0 0 244.279 1.398 50 0 BDAARN CC1(C)CN(Cc2ccncc2F)C[C@@H]1O ZINC000336221481 342783404 /nfs/dbraw/zinc/78/34/04/342783404.db2.gz KXBPUMKTDCDELA-NSHDSACASA-N 0 0 224.279 1.423 50 0 BDAARN [NH3+][C@@H](C(=O)[O-])c1cccc(Cl)c1F ZINC000006861725 342784991 /nfs/dbraw/zinc/78/49/91/342784991.db2.gz ZIVKCKDAFNYYSS-SSDOTTSWSA-N 0 0 203.600 1.564 50 0 BDAARN CC(C)C(=O)NC[C@H](O)c1ccccc1 ZINC000000405592 342788325 /nfs/dbraw/zinc/78/83/25/342788325.db2.gz KLCAJTTZKVEUQX-NSHDSACASA-N 0 0 207.273 1.492 50 0 BDAARN CCCn1nnnc1NCc1ccsc1 ZINC000007263469 342790687 /nfs/dbraw/zinc/79/06/87/342790687.db2.gz KFFHIUNIEXVURD-UHFFFAOYSA-N 0 0 223.305 1.757 50 0 BDAARN CCCC[C@@H](CC)C(=O)NN1CCOCC1 ZINC000002737657 342792405 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247.250 1.367 50 0 BDAARN CC(=O)O[C@@H]1C(=O)c2c(C)noc2CC1(C)C ZINC000000506686 343269911 /nfs/dbraw/zinc/26/99/11/343269911.db2.gz PTTLSSYGYPMXGX-LLVKDONJSA-N 0 0 237.255 1.680 50 0 BDAARN CCCCCCn1cnn2c1nc(C)cc2=O ZINC000003110271 343273070 /nfs/dbraw/zinc/27/30/70/343273070.db2.gz XOAIXLDCDOSVPT-UHFFFAOYSA-N 0 0 234.303 1.780 50 0 BDAARN CC(C)(C)OC(=O)N1[C@@H](CCO)COC1(C)C ZINC000034522514 343274331 /nfs/dbraw/zinc/27/43/31/343274331.db2.gz ZJICPKTZDLBRQH-VIFPVBQESA-N 0 0 245.319 1.741 50 0 BDAARN COC(=O)CN1CCC(C(F)(F)F)CC1 ZINC000034785233 343278401 /nfs/dbraw/zinc/27/84/01/343278401.db2.gz LYTGRAPHPAHXSU-UHFFFAOYSA-N 0 0 225.210 1.434 50 0 BDAARN CC(C)c1ccc([C@H]2[N-]C(=S)[NH+]=C(N)N2)cc1 ZINC000034926959 343280570 /nfs/dbraw/zinc/28/05/70/343280570.db2.gz FSMMSEOGNZUBRM-SNVBAGLBSA-N 0 0 248.355 1.601 50 0 BDAARN Nc1n[nH]c(-c2cncc(Br)c2)n1 ZINC000034957912 343281894 /nfs/dbraw/zinc/28/18/94/343281894.db2.gz KQAHCNRZCOYKNZ-UHFFFAOYSA-N 0 0 240.064 1.211 50 0 BDAARN O=C1CCS(=O)(=O)c2cc(F)c(F)cc21 ZINC000036962168 343328577 /nfs/dbraw/zinc/32/85/77/343328577.db2.gz ZVYNFAGJGYRWSW-UHFFFAOYSA-N 0 0 232.207 1.325 50 0 BDAARN COc1c2c(c(C)c(OC)c1OC)C(=O)OC2 ZINC000035324713 343294170 /nfs/dbraw/zinc/29/41/70/343294170.db2.gz WYUXCFIIQXQQBX-UHFFFAOYSA-N 0 0 238.239 1.691 50 0 biogenic,in-vitro BDAARN OC1(c2cnc(Cl)cc2Cl)COC1 ZINC000146475431 343298622 /nfs/dbraw/zinc/29/86/22/343298622.db2.gz YRXBGAHFJREMTL-UHFFFAOYSA-N 0 0 220.055 1.606 50 0 BDAARN CC(C)(C)OC(=O)N1CCn2cnnc2C1 ZINC000035635962 343301272 /nfs/dbraw/zinc/30/12/72/343301272.db2.gz OKVLFQQWHATAHW-UHFFFAOYSA-N 0 0 224.264 1.029 50 0 BDAARN COC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C ZINC000035924040 343305574 /nfs/dbraw/zinc/30/55/74/343305574.db2.gz METPQQHVRNLTRX-YUMQZZPRSA-N 0 0 247.266 1.507 50 0 BDAARN CN(C)c1cc(C(F)(F)F)cnc1C(N)=S ZINC000036047237 343307464 /nfs/dbraw/zinc/30/74/64/343307464.db2.gz IFTREIAAKZVXGT-UHFFFAOYSA-N 0 0 249.261 1.801 50 0 BDAARN CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC 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/nfs/dbraw/zinc/02/46/75/363024675.db2.gz VLHGDIUOEONWGB-LURJTMIESA-N 0 0 216.306 1.116 50 0 BDAARN C[C@@H](Cc1cccs1)NC(=O)c1cnccn1 ZINC000038565724 363046016 /nfs/dbraw/zinc/04/60/16/363046016.db2.gz BJTUCTMLSVITET-VIFPVBQESA-N 0 0 247.323 1.899 50 0 BDAARN Cn1cc([S@@](C)=O)c(=O)c2ccc(F)cc21 ZINC000000005432 180675924 /nfs/dbraw/zinc/67/59/24/180675924.db2.gz UYGONJYYUKVHDD-INIZCTEOSA-N 0 0 239.271 1.415 50 0 investigational BDAARN Cn1ccc(C(=O)NCCC(C)(C)C)cc1=O ZINC000027365804 180684907 /nfs/dbraw/zinc/68/49/07/180684907.db2.gz KJGJDDDTZCMRCZ-UHFFFAOYSA-N 0 0 236.315 1.551 50 0 BDAARN Cn1ccc(NC(=O)Cc2ccsc2)n1 ZINC000048343072 180709557 /nfs/dbraw/zinc/70/95/57/180709557.db2.gz QHQIFOXUKNBXMP-UHFFFAOYSA-N 0 0 221.285 1.663 50 0 BDAARN Cn1cccc1C(=S)N1CCOCC1 ZINC000000555727 180724329 /nfs/dbraw/zinc/72/43/29/180724329.db2.gz CGJXOAWRNIOMAE-UHFFFAOYSA-N 0 0 210.302 1.033 50 0 BDAARN Cn1ccnc1Sc1ccncc1N ZINC000005635127 180756446 /nfs/dbraw/zinc/75/64/46/180756446.db2.gz 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342676610 /nfs/dbraw/zinc/67/66/10/342676610.db2.gz XZGNIAAHDHCUOR-UHFFFAOYSA-N 0 0 217.276 1.374 50 0 BDAARN O=c1c2ccc(Cl)cc2nc2n1CCC2 ZINC000000142714 342676994 /nfs/dbraw/zinc/67/69/94/342676994.db2.gz KYLZYYDKIBWICX-UHFFFAOYSA-N 0 0 220.659 1.996 50 0 BDAARN O=c1cc(OCc2ccccc2)cc[nH]1 ZINC000000155105 342677724 /nfs/dbraw/zinc/67/77/24/342677724.db2.gz DOVNUEPFPBWTSV-UHFFFAOYSA-N 0 0 201.225 1.954 50 0 BDAARN Nc1nc2nccc(-c3cccs3)n2n1 ZINC000000169636 342678954 /nfs/dbraw/zinc/67/89/54/342678954.db2.gz OOOMCZWDEQGXMD-UHFFFAOYSA-N 0 0 217.257 1.435 50 0 BDAARN Nc1cccc(C(=O)N2CCCCC2)c1 ZINC000000190579 342679638 /nfs/dbraw/zinc/67/96/38/342679638.db2.gz AITMOJIGHBMWDB-UHFFFAOYSA-N 0 0 204.273 1.895 50 0 BDAARN [NH3+][C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)[O-] ZINC000000195717 342679739 /nfs/dbraw/zinc/67/97/39/342679739.db2.gz XJABEVDWUJPSPQ-MRVPVSSYSA-N 0 0 242.662 1.081 50 0 BDAARN Clc1nc2ccccc2n2nnnc12 ZINC000000215931 342680359 /nfs/dbraw/zinc/68/03/59/342680359.db2.gz 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Cc1ccc(NS(=O)(=O)N2CCCC2)cc1 ZINC000000381894 342685650 /nfs/dbraw/zinc/68/56/50/342685650.db2.gz RGUBNIUWXYNQNX-UHFFFAOYSA-N 0 0 240.328 1.748 50 0 BDAARN COC(=O)c1csc2snnc12 ZINC000000385903 342685681 /nfs/dbraw/zinc/68/56/81/342685681.db2.gz FMCBCIKSEQJAGA-UHFFFAOYSA-N 0 0 200.244 1.539 50 0 in-vitro BDAARN Cc1cc(C)nc(SCCC(=O)N(C)C)n1 ZINC000000386138 342685720 /nfs/dbraw/zinc/68/57/20/342685720.db2.gz QOHMBVSRFLFYJG-UHFFFAOYSA-N 0 0 239.344 1.664 50 0 BDAARN Cc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c2c1 ZINC000000391256 342685915 /nfs/dbraw/zinc/68/59/15/342685915.db2.gz HUNCSWANZMJLPM-JTQLQIEISA-N 0 0 218.256 1.431 50 0 in-vitro BDAARN COC(=O)CCC(=O)c1ccc(F)cc1 ZINC000000390416 342685941 /nfs/dbraw/zinc/68/59/41/342685941.db2.gz WVLOAJPINXKMAW-UHFFFAOYSA-N 0 0 210.204 1.962 50 0 BDAARN C[C@H](CO)NC(=O)OCc1ccccc1 ZINC000000403977 342686675 /nfs/dbraw/zinc/68/66/75/342686675.db2.gz AFPHMHSLDRPUSM-SECBINFHSA-N 0 0 209.245 1.294 50 0 BDAARN COc1cc(C)nn1-c1nc(C)cc(OC)n1 ZINC000000057412 342672065 /nfs/dbraw/zinc/67/20/65/342672065.db2.gz RHAXSHUQNIEUEY-UHFFFAOYSA-N 0 0 234.259 1.296 50 0 world BDAARN Nc1ccc(C(=O)NC2CCCC2)cc1 ZINC000000873670 342694084 /nfs/dbraw/zinc/69/40/84/342694084.db2.gz RYWXWLQEGTXUCU-UHFFFAOYSA-N 0 0 204.273 1.941 50 0 BDAARN O=C1CCC(/C=C/c2ccccc2)=NN1 ZINC000001383551 342699488 /nfs/dbraw/zinc/69/94/88/342699488.db2.gz BHAMKLMGLDPCFV-VOTSOKGWSA-N 0 0 200.241 1.966 50 0 BDAARN O=c1[nH]ncn1-c1ccc(OC(F)(F)F)cc1 ZINC000001393939 342699807 /nfs/dbraw/zinc/69/98/07/342699807.db2.gz CSKHWBXGLJOXIO-UHFFFAOYSA-N 0 0 245.160 1.459 50 0 BDAARN NC(=S)NNc1cccc2ccccc21 ZINC000001403894 342699946 /nfs/dbraw/zinc/69/99/46/342699946.db2.gz ZFWLQFOXJBCIEW-UHFFFAOYSA-N 0 0 217.297 2.000 50 0 BDAARN O=C([O-])[C@@H]1CCC[N@H+](Cc2cccnc2)C1 ZINC000001503179 342701856 /nfs/dbraw/zinc/70/18/56/342701856.db2.gz DNSNHKSSSLMFSW-LLVKDONJSA-N 0 0 220.272 1.378 50 0 BDAARN O=C([O-])[C@H]1CCC[N@@H+]1CCc1ccccc1 ZINC000001635860 342706613 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221.237 1.716 50 0 BDAARN Nc1cc(C(=O)NC2CC2)ccc1Cl ZINC000002000322 342714083 /nfs/dbraw/zinc/71/40/83/342714083.db2.gz NNXCOYJTMBYPGP-UHFFFAOYSA-N 0 0 210.664 1.814 50 0 BDAARN O=C1CC[C@H](Cc2ccc(Cl)cc2)C(=O)N1 ZINC000002022690 342714656 /nfs/dbraw/zinc/71/46/56/342714656.db2.gz PNPLYIUMWFHECA-SECBINFHSA-N 0 0 237.686 1.935 50 0 BDAARN Clc1ncc(I)cn1 ZINC000002028368 342714726 /nfs/dbraw/zinc/71/47/26/342714726.db2.gz WSZRCNZXKKTLQE-UHFFFAOYSA-N 0 0 240.431 1.735 50 0 BDAARN COC(=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000002391029 342719763 /nfs/dbraw/zinc/71/97/63/342719763.db2.gz GJDICGOCZGRDFM-LURJTMIESA-N 0 0 203.238 1.073 50 0 BDAARN OC[C@H]1COc2cc(Cl)ccc2O1 ZINC000002048358 342715604 /nfs/dbraw/zinc/71/56/04/342715604.db2.gz LJINDSYFYHYUEU-ZETCQYMHSA-N 0 0 200.621 1.472 50 0 BDAARN NS(=O)(=O)c1cccc(OC(F)(F)F)c1 ZINC000002243157 342717445 /nfs/dbraw/zinc/71/74/45/342717445.db2.gz PPKQBZLWPZIXOQ-UHFFFAOYSA-N 0 0 241.190 1.233 50 0 BDAARN Nc1nc2c(c(C(F)(F)F)n1)CCCC2 ZINC000004111221 342742574 /nfs/dbraw/zinc/74/25/74/342742574.db2.gz DPGLGUYFUNFDRY-UHFFFAOYSA-N 0 0 217.194 1.956 50 0 BDAARN CSc1ncc(Br)cn1 ZINC000004198802 342743730 /nfs/dbraw/zinc/74/37/30/342743730.db2.gz WFLSPLBDSJLPFW-UHFFFAOYSA-N 0 0 205.080 1.961 50 0 BDAARN CCN(C(=O)[C@H]1CCOC1)c1cccnc1C ZINC000253393343 398279180 /nfs/dbraw/zinc/27/91/80/398279180.db2.gz XAIJXNMKINTYPH-NSHDSACASA-N 0 0 234.299 1.779 50 0 BDAARN CC[C@@H](OC)C(=O)N[C@H]1CCC[C@H]2C[C@H]21 ZINC000253393231 398279277 /nfs/dbraw/zinc/27/92/77/398279277.db2.gz ISLCKBDTHDELRT-ZRUFSTJUSA-N 0 0 211.305 1.716 50 0 BDAARN CC(C)(C)C(=O)NC[C@H]1COc2ccccc2O1 ZINC000004362232 342747274 /nfs/dbraw/zinc/74/72/74/342747274.db2.gz WKPVTKUQWLFDRY-JTQLQIEISA-N 0 0 249.310 1.989 50 0 BDAARN O=C([O-])c1ccccc1C[NH+]1CCCC1 ZINC000004384469 342747400 /nfs/dbraw/zinc/74/74/00/342747400.db2.gz SCVGQZVBLWNGJF-UHFFFAOYSA-N 0 0 205.257 1.981 50 0 BDAARN Cn1cc(C(=O)C(=O)NC2CC2)c2ccccc21 ZINC000004414674 342747753 /nfs/dbraw/zinc/74/77/53/342747753.db2.gz 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Cc1nc2[nH]cnn2c(=O)c1CCC(C)C ZINC000008772770 342804835 /nfs/dbraw/zinc/80/48/35/342804835.db2.gz DMHBSUWEIZDCPV-UHFFFAOYSA-N 0 0 220.276 1.315 50 0 BDAARN COCc1cc(=O)[nH]c(-c2ccccc2)n1 ZINC000008857077 342805426 /nfs/dbraw/zinc/80/54/26/342805426.db2.gz QNBCSPSCVHYQAR-UHFFFAOYSA-N 0 0 216.240 1.583 50 0 BDAARN CCCCNC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000018084697 398292651 /nfs/dbraw/zinc/29/26/51/398292651.db2.gz ITABYKZWWMSBEL-AOOOYVTPSA-N 0 0 214.309 1.605 50 0 BDAARN CC(C)CO[C@@H](C)C(=O)NCc1ccco1 ZINC000042377856 361989461 /nfs/dbraw/zinc/98/94/61/361989461.db2.gz QUKZCTMCBTVKCS-JTQLQIEISA-N 0 0 225.288 1.957 50 0 BDAARN Cc1ccc(N)cc1S(=O)(=O)NC(C)C ZINC000011736953 342842910 /nfs/dbraw/zinc/84/29/10/342842910.db2.gz KLFUQQSDHFGBSV-UHFFFAOYSA-N 0 0 228.317 1.264 50 0 BDAARN CN(C)c1nc2nonc2nc1NC1CCC1 ZINC000012057961 342845898 /nfs/dbraw/zinc/84/58/98/342845898.db2.gz IHDQAARFDFKUFS-UHFFFAOYSA-N 0 0 234.263 1.043 50 0 BDAARN Cc1ccsc1/C=c1\sc2ncnn2c1=O ZINC000012341298 342849282 /nfs/dbraw/zinc/84/92/82/342849282.db2.gz FZXGDHIJMAVCSO-YWEYNIOJSA-N 0 0 249.320 1.069 50 0 BDAARN OCc1ccccc1OC1CCOCC1 ZINC000012370460 342850409 /nfs/dbraw/zinc/85/04/09/342850409.db2.gz RMRHXMQGVDIPCL-UHFFFAOYSA-N 0 0 208.257 1.737 50 0 BDAARN O=C(OC[C@@H]1CCC(=O)O1)c1ccccc1 ZINC000012375938 342850444 /nfs/dbraw/zinc/85/04/44/342850444.db2.gz HZLYSMGNNYHFQU-JTQLQIEISA-N 0 0 220.224 1.549 50 0 BDAARN CC(C)(C)c1noc(CCC(=O)NC2CC2)n1 ZINC000032655658 342860786 /nfs/dbraw/zinc/86/07/86/342860786.db2.gz SRJSPTFDCGNXCG-UHFFFAOYSA-N 0 0 237.303 1.578 50 0 BDAARN CCOc1ccccc1C(=O)N1CCO[C@@H](C)C1 ZINC000012927504 342861311 /nfs/dbraw/zinc/86/13/11/342861311.db2.gz VQOQRTQCCPPDRS-NSHDSACASA-N 0 0 249.310 1.946 50 0 BDAARN CC[C@@H](C)NC(=O)[C@H]1Cc2ccccc2O1 ZINC000012926403 342861314 /nfs/dbraw/zinc/86/13/14/342861314.db2.gz RQYPADVVCZBPRL-BXKDBHETSA-N 0 0 219.284 1.905 50 0 BDAARN CC(C)C(=O)NC[C@@H]1COc2ccccc2O1 ZINC000013011541 342863166 /nfs/dbraw/zinc/86/31/66/342863166.db2.gz 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C[C@H](O)CNC(=O)c1ccc(F)cc1F ZINC000035107512 342881980 /nfs/dbraw/zinc/88/19/80/342881980.db2.gz ACUNLONHQPWFDV-LURJTMIESA-N 0 0 215.199 1.075 50 0 BDAARN Cc1cnc(CS(=O)(=O)C2CCCC2)cn1 ZINC000097164785 398319104 /nfs/dbraw/zinc/31/91/04/398319104.db2.gz ZXCPBNUYGTYNKO-UHFFFAOYSA-N 0 0 240.328 1.642 50 0 BDAARN Cc1nc(CN2CCn3ccnc3C2)oc1C ZINC000097201259 398319488 /nfs/dbraw/zinc/31/94/88/398319488.db2.gz VHUDVXHTIKIVQD-UHFFFAOYSA-N 0 0 232.287 1.504 50 0 BDAARN [NH3+][C@@H](C(=O)[O-])c1ccc(OC(F)(F)F)cc1 ZINC000014611432 342882611 /nfs/dbraw/zinc/88/26/11/342882611.db2.gz KBWQXEWTAXZMRX-SSDOTTSWSA-N 0 0 235.161 1.670 50 0 biogenic BDAARN c1cn2c(n1)CN(CCOc1ccccc1)CC2 ZINC000097201749 398319557 /nfs/dbraw/zinc/31/95/57/398319557.db2.gz OVUPSNTVKBREQX-UHFFFAOYSA-N 0 0 243.310 1.778 50 0 BDAARN Cc1ccc(N[C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C ZINC000016133942 342906867 /nfs/dbraw/zinc/90/68/67/342906867.db2.gz AOQSVYINZVHXNI-XQQFMLRXSA-N 0 0 237.299 1.184 50 0 BDAARN 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346881635 /nfs/dbraw/zinc/88/16/35/346881635.db2.gz IUGVDIIGYVAKAL-UHFFFAOYSA-N 0 0 219.219 1.961 50 0 BDAARN C[C@H](NC(=O)c1ccccc1)C(=O)NC(C)(C)C ZINC000042137531 398330800 /nfs/dbraw/zinc/33/08/00/398330800.db2.gz WZXPNFBOYWYTEO-JTQLQIEISA-N 0 0 248.326 1.720 50 0 BDAARN COC(=O)c1cnc(/C=C/c2cnn(C)c2)s1 ZINC000071855211 398331279 /nfs/dbraw/zinc/33/12/79/398331279.db2.gz RGKZPIPJGSKDMG-ONEGZZNKSA-N 0 0 249.295 1.834 50 0 BDAARN Nc1ccc2c(c1)C(=O)N(C1CC1)C2=O ZINC000019092516 342941358 /nfs/dbraw/zinc/94/13/58/342941358.db2.gz ZDBRRTRQZCFUKJ-UHFFFAOYSA-N 0 0 202.213 1.027 50 0 BDAARN CN(C)c1nc2ccccc2c(O)c1C=O ZINC000019093568 342941682 /nfs/dbraw/zinc/94/16/82/342941682.db2.gz RUVIGHZMOYVNTQ-UHFFFAOYSA-N 0 0 216.240 1.407 50 0 BDAARN NNCc1cccc(Br)c1 ZINC000019171872 342943409 /nfs/dbraw/zinc/94/34/09/342943409.db2.gz VUJAAGDKMIUIFQ-UHFFFAOYSA-N 0 0 201.067 1.412 50 0 BDAARN Nc1cccc(COC[C@@H]2CCCO2)c1 ZINC000019395240 342947145 /nfs/dbraw/zinc/94/71/45/342947145.db2.gz 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/nfs/dbraw/zinc/96/43/20/342964320.db2.gz VXKUXARBYXJFRT-ZDUSSCGKSA-N 0 0 216.284 1.455 50 0 BDAARN Nc1ccccc1C(=O)N1CCCC[C@@H]1CCO ZINC000020283702 342980265 /nfs/dbraw/zinc/98/02/65/342980265.db2.gz QJMHDTUHGCVJLN-LLVKDONJSA-N 0 0 248.326 1.646 50 0 BDAARN COC(=O)CCn1cnc2ccccc21 ZINC000020303518 342980890 /nfs/dbraw/zinc/98/08/90/342980890.db2.gz NOIRWGDCLMOMJK-UHFFFAOYSA-N 0 0 204.229 1.599 50 0 BDAARN O=C1NC(=O)[C@]2(CC[N@H+](Cc3ccccc3)C2)N1 ZINC000020362929 342984077 /nfs/dbraw/zinc/98/40/77/342984077.db2.gz RZHBDUGHJGKVFY-CYBMUJFWSA-N 0 0 245.282 1.311 50 0 BDAARN Cc1ccc(CC(=O)NC2=NCCS2)cc1 ZINC000020441742 342985037 /nfs/dbraw/zinc/98/50/37/342985037.db2.gz IWXUOOCREDYGCI-UHFFFAOYSA-N 0 0 234.324 1.757 50 0 BDAARN Cc1cc(C)n(-c2ccnc(Cl)n2)n1 ZINC000021299559 343009442 /nfs/dbraw/zinc/00/94/42/343009442.db2.gz ZAEUNAXJMQKCCG-UHFFFAOYSA-N 0 0 208.652 1.933 50 0 BDAARN COC(=O)c1cnn2c1ncc1c2CC[C@@H](C)C1 ZINC000021522890 343014806 /nfs/dbraw/zinc/01/48/06/343014806.db2.gz 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/nfs/dbraw/zinc/49/67/71/343496771.db2.gz GKNCRSJAAPEFAZ-UHFFFAOYSA-N 0 0 245.076 1.836 50 0 BDAARN CN(CCO)c1ccc(C(F)(F)F)cn1 ZINC000020638910 349813132 /nfs/dbraw/zinc/81/31/32/349813132.db2.gz MWPUTBJVTVIBBV-UHFFFAOYSA-N 0 0 220.194 1.529 50 0 BDAARN CC(C)(C)OC(=O)N1CC(C)(C)OC[C@@H]1CO ZINC000044137594 343492941 /nfs/dbraw/zinc/49/29/41/343492941.db2.gz YOYWIKXSQOIMTP-VIFPVBQESA-N 0 0 245.319 1.393 50 0 BDAARN COC(=O)[C@@H](N)Cc1c[nH]c2cc(F)ccc12 ZINC000044670721 343511443 /nfs/dbraw/zinc/51/14/43/343511443.db2.gz ZALWIXKRHZLOLN-JTQLQIEISA-N 0 0 236.246 1.350 50 0 BDAARN Cc1ccc(OCC(=O)NC2CC2)c(C)c1 ZINC000045966091 343536576 /nfs/dbraw/zinc/53/65/76/343536576.db2.gz GKBMGNWBBDXLLO-UHFFFAOYSA-N 0 0 219.284 1.961 50 0 BDAARN COC(=O)c1cnc(Br)c(F)c1 ZINC000047202514 343558585 /nfs/dbraw/zinc/55/85/85/343558585.db2.gz PXHKAVXJQLVUBI-UHFFFAOYSA-N 0 0 234.024 1.770 50 0 BDAARN NCc1nnc(C(=O)Nc2ccccc2)s1 ZINC000047218818 343559288 /nfs/dbraw/zinc/55/92/88/343559288.db2.gz 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347019094 /nfs/dbraw/zinc/01/90/94/347019094.db2.gz YJEZURHRTKZTIW-UHFFFAOYSA-N 0 0 220.180 1.760 50 0 BDAARN CCc1nnc(NC(=O)[C@@]2(C)C[C@H]2F)s1 ZINC000335091979 343927497 /nfs/dbraw/zinc/92/74/97/343927497.db2.gz KLSDDTJIAAZWOA-ANLVUFKYSA-N 0 0 229.280 1.787 50 0 BDAARN CCCNC(=O)[C@@H]1C(=O)NC[C@@H]1c1ccccc1 ZINC000097955345 343931575 /nfs/dbraw/zinc/93/15/75/343931575.db2.gz MBGVIHPLCDGIOL-VXGBXAGGSA-N 0 0 246.310 1.042 50 0 BDAARN C[C@@]12NNC=C1C(=O)N(c1ccccc1F)C2=O ZINC000004721444 343975443 /nfs/dbraw/zinc/97/54/43/343975443.db2.gz WKPQSVOPHWDROS-JMCQJSRRSA-N 0 0 247.229 1.540 50 0 BDAARN COC1(CNC(=O)N[C@H]2CCO[C@H]2C)CCC1 ZINC000097235933 344102109 /nfs/dbraw/zinc/10/21/09/344102109.db2.gz UDTNVBIHJUODNK-UWVGGRQHSA-N 0 0 242.319 1.032 50 0 BDAARN C=CC(=O)N(Cc1ccncc1)C[C@@H]1CCCO1 ZINC000585139937 344171148 /nfs/dbraw/zinc/17/11/48/344171148.db2.gz UKZYPFMCAJIFHT-ZDUSSCGKSA-N 0 0 246.310 1.775 50 0 BDAARN C=CC(=O)N1CCC[C@H]1COc1cccnc1C ZINC000585141578 344173363 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O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccccn1 ZINC000109770571 344534124 /nfs/dbraw/zinc/53/41/24/344534124.db2.gz IZIDUIIJKSFQHI-UWVGGRQHSA-N 0 0 228.251 1.537 50 0 BDAARN C[C@H](Cc1ccco1)NC(=O)NC1CC1 ZINC000044444242 344539196 /nfs/dbraw/zinc/53/91/96/344539196.db2.gz QDWFOLORIUEFGW-MRVPVSSYSA-N 0 0 208.261 1.672 50 0 BDAARN CNC(=O)c1cccnc1NC[C@]1(C)CCCO1 ZINC000152534180 344596785 /nfs/dbraw/zinc/59/67/85/344596785.db2.gz NPHVHYMQRJXTDL-ZDUSSCGKSA-N 0 0 249.314 1.422 50 0 BDAARN C[C@@H]1CNS(=O)(=O)c2cc(Cl)ccc2O1 ZINC000396141887 344616447 /nfs/dbraw/zinc/61/64/47/344616447.db2.gz OLRKKBWPBZLYIX-ZCFIWIBFSA-N 0 0 247.703 1.399 50 0 BDAARN Cc1ccc2nc(C)c(Cl)c(=O)n2c1 ZINC000000178441 344600146 /nfs/dbraw/zinc/60/01/46/344600146.db2.gz SZQXKGHQZCLFOX-UHFFFAOYSA-N 0 0 208.648 1.965 50 0 BDAARN COC(=O)COc1nonc1-c1ccccc1 ZINC000000225039 344649479 /nfs/dbraw/zinc/64/94/79/344649479.db2.gz WRGJAAYRLZZLLO-UHFFFAOYSA-N 0 0 234.211 1.288 50 0 BDAARN COC(=O)C[C@H]1OC(=O)c2ccccc21 ZINC000000309663 344686890 /nfs/dbraw/zinc/68/68/90/344686890.db2.gz AONLBLBMUXAMBP-SECBINFHSA-N 0 0 206.197 1.461 50 0 BDAARN CNC(=O)NC(=O)[C@@H](C)SC1CCCC1 ZINC000004877381 344758066 /nfs/dbraw/zinc/75/80/66/344758066.db2.gz PGXJYIKXRDDILR-SSDOTTSWSA-N 0 0 230.333 1.506 50 0 BDAARN Cc1ccc(NC(=O)[C@H](C)S(C)(=O)=O)cc1 ZINC000058159337 178746917 /nfs/dbraw/zinc/74/69/17/178746917.db2.gz WCGVSQDRUIPOGF-VIFPVBQESA-N 0 0 241.312 1.367 50 0 BDAARN CC(C)CNC(=O)N(C)CC1CCOCC1 ZINC000156423248 347085619 /nfs/dbraw/zinc/08/56/19/347085619.db2.gz MCGKMMNMLIADGV-UHFFFAOYSA-N 0 0 228.336 1.710 50 0 BDAARN O=C(c1cccnc1)N1CC[C@H](OCC2CC2)C1 ZINC000409421459 344968928 /nfs/dbraw/zinc/96/89/28/344968928.db2.gz IFPBXQNXICNULN-ZDUSSCGKSA-N 0 0 246.310 1.723 50 0 BDAARN Cc1ccc(S(=O)(=O)NC2CC2)cc1N ZINC000011736954 178824564 /nfs/dbraw/zinc/82/45/64/178824564.db2.gz UQONABORAOZZCR-UHFFFAOYSA-N 0 0 226.301 1.018 50 0 BDAARN [NH3+]C[C@H](CC(=O)[O-])c1ccc2c(c1)CCO2 ZINC000083019582 537894110 /nfs/dbraw/zinc/89/41/10/537894110.db2.gz NECRJBMOWBKDFA-JTQLQIEISA-N 0 0 221.256 1.139 50 0 BDAARN Nc1cccn2c1nnc2C(F)(F)F ZINC000000169740 229545910 /nfs/dbraw/zinc/54/59/10/229545910.db2.gz AFVSVXFYNSLIHR-UHFFFAOYSA-N 0 0 202.139 1.330 50 0 BDAARN CCC1(CNC(=O)CCS(C)(=O)=O)CCC1 ZINC000084253916 345516436 /nfs/dbraw/zinc/51/64/36/345516436.db2.gz ZTDSKPMOWMNGMT-UHFFFAOYSA-N 0 0 247.360 1.118 50 0 BDAARN C/C=C/C(=O)N1CC[C@H](Oc2ccc(C)cn2)C1 ZINC000253475895 345663754 /nfs/dbraw/zinc/66/37/54/345663754.db2.gz ZKZJMBNAUKHZMY-PCAWENJQSA-N 0 0 246.310 1.946 50 0 BDAARN CC(C)[C@@H]1CN(Cc2cnn(C)c2)CCO1 ZINC000095465898 345685902 /nfs/dbraw/zinc/68/59/02/345685902.db2.gz BDKRFFYBFPSCKT-LBPRGKRZSA-N 0 0 223.320 1.277 50 0 BDAARN CCONC(=O)NC1CCC(OC(C)C)CC1 ZINC000164638404 345786000 /nfs/dbraw/zinc/78/60/00/345786000.db2.gz VZQSHZPIYRPKCJ-UHFFFAOYSA-N 0 0 244.335 1.973 50 0 BDAARN CCOC(=O)C1(O)CCC(F)(F)CC1 ZINC000215619581 345848256 /nfs/dbraw/zinc/84/82/56/345848256.db2.gz 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/nfs/dbraw/zinc/31/34/62/354313462.db2.gz WVVNTRKBHDNPPO-LURJTMIESA-N 0 0 229.280 1.965 50 0 BDAARN C[C@H]1C[C@H](NC(=O)NCC(F)F)CS1 ZINC000334728297 354528824 /nfs/dbraw/zinc/52/88/24/354528824.db2.gz ZNDQFDCZTUWKGD-WDSKDSINSA-N 0 0 224.276 1.445 50 0 BDAARN C[C@@H](NC(=O)C1(O)CCCC1)C(C)(F)F ZINC000334696685 354488472 /nfs/dbraw/zinc/48/84/72/354488472.db2.gz OAAAXOSRGCBCNV-SSDOTTSWSA-N 0 0 221.247 1.451 50 0 BDAARN CC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)C ZINC000032904099 354596392 /nfs/dbraw/zinc/59/63/92/354596392.db2.gz XQKBBUIPNNDZEZ-ZJUUUORDSA-N 0 0 226.320 1.112 50 0 BDAARN Cc1ccn(C)c1C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000335117098 354707576 /nfs/dbraw/zinc/70/75/76/354707576.db2.gz AWBKORUVUZRQRR-KOLCDFICSA-N 0 0 236.315 1.176 50 0 BDAARN Cc1nnc(NC(=O)[C@]2(C)C[C@H]2F)s1 ZINC000335177030 354945927 /nfs/dbraw/zinc/94/59/27/354945927.db2.gz SHAWLYDYHXHFFS-SVGQVSJJSA-N 0 0 215.253 1.533 50 0 BDAARN Cn1ccc(NC(=O)Cc2ccccc2F)n1 ZINC000014899590 355213905 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/nfs/dbraw/zinc/25/16/27/181251627.db2.gz GGOZOQCJBBWANP-JTQLQIEISA-N 0 0 240.690 1.872 50 0 BDAARN NC(=O)N[C@H]1CC[C@@H](O)c2ccccc21 ZINC000005739481 181261321 /nfs/dbraw/zinc/26/13/21/181261321.db2.gz RIQUXYDKBKVKTP-VHSXEESVSA-N 0 0 206.245 1.223 50 0 BDAARN NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000011866623 181266400 /nfs/dbraw/zinc/26/64/00/181266400.db2.gz OTLOPSYNVYESND-SSDOTTSWSA-N 0 0 238.674 1.178 50 0 BDAARN CC[C@@H](C)N1C(=O)CCC(=O)N1[C@H](C)CC ZINC000000400314 356358628 /nfs/dbraw/zinc/35/86/28/356358628.db2.gz WKDHKHBYZQXXLA-NXEZZACHSA-N 0 0 226.320 1.949 50 0 BDAARN CCN1c2ccccc2[C@@H](NC(C)=O)C1=O ZINC000100150719 356362550 /nfs/dbraw/zinc/36/25/50/356362550.db2.gz GFFXSWPZBYFXHN-LLVKDONJSA-N 0 0 218.256 1.230 50 0 BDAARN COC(=O)CCCC[C@@H](C)C(=O)OC ZINC000044082625 356372098 /nfs/dbraw/zinc/37/20/98/356372098.db2.gz KNHPIDSTNJTCOI-MRVPVSSYSA-N 0 0 202.250 1.529 50 0 BDAARN CC(=O)O[C@@H]1OC(=O)C[C@@H]2CC[C@@H](C)[C@@H]21 ZINC000071786581 356374094 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243.266 1.079 50 0 BDAARN CCOC[C@H](C)OC(=O)C1=COCCC1 ZINC000190758255 356951649 /nfs/dbraw/zinc/95/16/49/356951649.db2.gz ORARDLNMXPTWGC-VIFPVBQESA-N 0 0 214.261 1.649 50 0 BDAARN CC(=O)N1CCC(C(=O)N[C@H](C)C2CC2)CC1 ZINC000012847959 538776673 /nfs/dbraw/zinc/77/66/73/538776673.db2.gz ASPXUPDHMNYPTR-SECBINFHSA-N 0 0 238.331 1.160 50 0 BDAARN CN(Cc1cnn(C)c1)C(=O)c1ccccc1O ZINC000025045722 357186476 /nfs/dbraw/zinc/18/64/76/357186476.db2.gz SROHXEWSDCYFEM-UHFFFAOYSA-N 0 0 245.282 1.398 50 0 BDAARN NC(=O)c1ccc(-c2ccccc2)cc1C(N)=O ZINC000002774117 181291864 /nfs/dbraw/zinc/29/18/64/181291864.db2.gz YCQHAWRVYUMENW-UHFFFAOYSA-N 0 0 240.262 1.551 50 0 BDAARN Cc1cc(NC(=O)c2cc(C)[nH]n2)sn1 ZINC000078995204 357637951 /nfs/dbraw/zinc/63/79/51/357637951.db2.gz BDYZPPDKBUHFKS-UHFFFAOYSA-N 0 0 222.273 1.735 50 0 BDAARN NC(=O)c1cc2cccc3c2n(c1=O)CCC3 ZINC000001741207 181292347 /nfs/dbraw/zinc/29/23/47/181292347.db2.gz AKSOHXPIIXLORC-UHFFFAOYSA-N 0 0 228.251 1.047 50 0 BDAARN NC(=O)c1ccc(N)c(OCC(F)F)c1 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Cc1ccc(C(=O)NC[C@@H](C)O)c(C)c1 ZINC000012926169 385152102 /nfs/dbraw/zinc/15/21/02/385152102.db2.gz VKBGLVXBIFXWBX-SNVBAGLBSA-N 0 0 207.273 1.414 50 0 BDAARN Cc1cc(C)cc(C(=O)NC[C@@H](C)O)c1 ZINC000012926160 385152592 /nfs/dbraw/zinc/15/25/92/385152592.db2.gz RIEOKWZZXLYJKG-SNVBAGLBSA-N 0 0 207.273 1.414 50 0 BDAARN CCCCNC(=O)N1CCN(CC)CC1 ZINC000006729685 385156434 /nfs/dbraw/zinc/15/64/34/385156434.db2.gz PVOUZBFEGRIUBH-UHFFFAOYSA-N 0 0 213.325 1.134 50 0 BDAARN O=C1[C@H]2CCCN2C(=O)N1c1ccc(F)cc1 ZINC000032628136 385174602 /nfs/dbraw/zinc/17/46/02/385174602.db2.gz JGUIUTGWRXDUGS-SNVBAGLBSA-N 0 0 234.230 1.757 50 0 BDAARN O=C1COc2c(Br)cc(F)cc2N1 ZINC000062534547 385176145 /nfs/dbraw/zinc/17/61/45/385176145.db2.gz HJRUFERPJSHNNB-UHFFFAOYSA-N 0 0 246.035 1.919 50 0 BDAARN Nc1nccc(-c2cccnc2Cl)n1 ZINC000063110941 385210111 /nfs/dbraw/zinc/21/01/11/385210111.db2.gz DKCVVHMYFZBDAK-UHFFFAOYSA-N 0 0 206.636 1.774 50 0 BDAARN CN1C(=O)CCCC[C@H]1C(=O)N1CCCCC1 ZINC000257178225 385253721 /nfs/dbraw/zinc/25/37/21/385253721.db2.gz FZPYSJWJRKGWQW-NSHDSACASA-N 0 0 238.331 1.400 50 0 BDAARN Cc1nnc([C@@H]2CCCCN2C(=O)C2CC2)[nH]1 ZINC000065384905 385304572 /nfs/dbraw/zinc/30/45/72/385304572.db2.gz KSNGWOZNIYSPAF-JTQLQIEISA-N 0 0 234.303 1.577 50 0 BDAARN O=C1O[C@@H](O)c2cc(Br)ccc21 ZINC000034255485 385276736 /nfs/dbraw/zinc/27/67/36/385276736.db2.gz HJPAMEIHXKSDRO-MRVPVSSYSA-N 0 0 229.029 1.610 50 0 BDAARN CCOC[C@@H](O)C[S@@](=O)Cc1ccccc1 ZINC000005334389 385284360 /nfs/dbraw/zinc/28/43/60/385284360.db2.gz VKWOYBDESMFJBO-MLGOLLRUSA-N 0 0 242.340 1.333 50 0 BDAARN COC(=O)C(=Cc1ccco1)C(=O)OC ZINC000034597379 385286887 /nfs/dbraw/zinc/28/68/87/385286887.db2.gz RFTYRVYMGFNPTN-UHFFFAOYSA-N 0 0 210.185 1.009 50 0 BDAARN CC1=NN(C(=N)c2ccccc2)[C@@](C)(O)C1 ZINC000100932896 385288123 /nfs/dbraw/zinc/28/81/23/385288123.db2.gz RASJKFMIWFEIGL-LBPRGKRZSA-N 0 0 217.272 1.802 50 0 BDAARN O=C([O-])CC[N@@H+]1CCc2cc(F)ccc2C1 ZINC000261563382 385291971 /nfs/dbraw/zinc/29/19/71/385291971.db2.gz BUUXCEGYFGXKEY-UHFFFAOYSA-N 0 0 223.247 1.659 50 0 BDAARN Cn1nccc1CN1CCOc2ccc(F)cc21 ZINC000091072032 385293297 /nfs/dbraw/zinc/29/32/97/385293297.db2.gz JRPGRBZMZLQYMH-UHFFFAOYSA-N 0 0 247.273 1.958 50 0 BDAARN Cn1cc(NC(=O)C2(C)CCCC2)ccc1=O ZINC000065656119 385333637 /nfs/dbraw/zinc/33/36/37/385333637.db2.gz AZVNJOLWTSSTOJ-UHFFFAOYSA-N 0 0 234.299 1.904 50 0 BDAARN Cc1cc(C)cc([C@H](C)NS(C)(=O)=O)c1 ZINC000098009532 385351570 /nfs/dbraw/zinc/35/15/70/385351570.db2.gz PJWNBGGELBWPLA-JTQLQIEISA-N 0 0 227.329 1.914 50 0 BDAARN COC[C@@H](C)NC(=O)c1ccccc1O ZINC000019838173 385327133 /nfs/dbraw/zinc/32/71/33/385327133.db2.gz CLWCJJDMJFLVEC-MRVPVSSYSA-N 0 0 209.245 1.157 50 0 BDAARN O=C1NC[C@H](COc2cc(F)cc(F)c2)O1 ZINC000259402006 385424608 /nfs/dbraw/zinc/42/46/08/385424608.db2.gz CBPUHNFEKFSBAW-SECBINFHSA-N 0 0 229.182 1.452 50 0 BDAARN COC(=O)c1ccc(=O)n(Cc2cccnc2)c1 ZINC000000486122 385415299 /nfs/dbraw/zinc/41/52/99/385415299.db2.gz CSYPQNWUTZDMEZ-UHFFFAOYSA-N 0 0 244.250 1.078 50 0 biogenic BDAARN O=Cc1ccncc1N1CCC(F)(F)C1 ZINC000169725593 385419009 /nfs/dbraw/zinc/41/90/09/385419009.db2.gz HRHROSPCJZUJQZ-UHFFFAOYSA-N 0 0 212.199 1.740 50 0 BDAARN CC(C)c1nnc(CN2CCCO[C@H](C)C2)o1 ZINC000171240062 385475062 /nfs/dbraw/zinc/47/50/62/385475062.db2.gz QBJMDJSHBBAURF-SNVBAGLBSA-N 0 0 239.319 1.804 50 0 BDAARN O=C(c1ccc(=O)oc1)N1CCc2ccccc21 ZINC000000541081 385485823 /nfs/dbraw/zinc/48/58/23/385485823.db2.gz ODCJHPNDHUJOEH-UHFFFAOYSA-N 0 0 241.246 1.843 50 0 BDAARN CC(C)C(=O)Nc1ccc2c(c1)NC(=O)CO2 ZINC000012118556 385538339 /nfs/dbraw/zinc/53/83/39/385538339.db2.gz GCLASFIAVTZIQC-UHFFFAOYSA-N 0 0 234.255 1.612 50 0 BDAARN Cc1[nH]nc2c1[C@H](c1cnn(C)c1C)CC(=O)N2 ZINC000006412635 385540380 /nfs/dbraw/zinc/54/03/80/385540380.db2.gz FBEBXGFOKKJTAQ-QMMMGPOBSA-N 0 0 245.286 1.234 50 0 BDAARN O=c1[nH]ncc(NN=Cc2cccnc2)c1Cl ZINC000017325871 385551853 /nfs/dbraw/zinc/55/18/53/385551853.db2.gz REYZJTITUWISAV-UHFFFAOYSA-N 0 0 249.661 1.677 50 0 BDAARN Cc1ccc(C(=O)N[C@H](C)Cn2cccn2)cn1 ZINC000031399043 385626641 /nfs/dbraw/zinc/62/66/41/385626641.db2.gz ZFHPLYPYBLVYAM-LLVKDONJSA-N 0 0 244.298 1.405 50 0 BDAARN O=c1[nH]ncn1-c1cccc(OC(F)F)c1 ZINC000252495732 385650534 /nfs/dbraw/zinc/65/05/34/385650534.db2.gz OYDWIRPCODYOST-UHFFFAOYSA-N 0 0 227.170 1.162 50 0 BDAARN CN(C)c1ncnc(Cl)c1Br ZINC000230530565 385738832 /nfs/dbraw/zinc/73/88/32/385738832.db2.gz MZRDVGZYOMXKDQ-UHFFFAOYSA-N 0 0 236.500 1.959 50 0 BDAARN CC(=O)CCC(=O)Nc1cn(C)nc1C(C)C ZINC000282274256 385746256 /nfs/dbraw/zinc/74/62/56/385746256.db2.gz QABPSDAYQLLKLV-UHFFFAOYSA-N 0 0 237.303 1.851 50 0 BDAARN CC[C@H](NCCc1cscn1)C(=O)OC ZINC000168357249 385749692 /nfs/dbraw/zinc/74/96/92/385749692.db2.gz MCHUBKVHBSCONK-VIFPVBQESA-N 0 0 228.317 1.227 50 0 BDAARN COC(=O)Cc1cc(C)c(F)c(F)c1 ZINC000260048076 385787929 /nfs/dbraw/zinc/78/79/29/385787929.db2.gz HZLVOZGOHPYBOI-UHFFFAOYSA-N 0 0 200.184 1.989 50 0 BDAARN C[C@@H]1C[C@H]1NC(=O)N(C)C[C@H]1CCCCO1 ZINC000340459509 385836189 /nfs/dbraw/zinc/83/61/89/385836189.db2.gz DNWNEXIYULMCSM-GMTAPVOTSA-N 0 0 226.320 1.605 50 0 BDAARN C[C@@H](Cc1cnccn1)N(C)Cc1cscn1 ZINC000215398853 385842611 /nfs/dbraw/zinc/84/26/11/385842611.db2.gz JXKYCGDPIKWORG-JTQLQIEISA-N 0 0 248.355 1.996 50 0 BDAARN CC(C)[C@H](NC(=O)c1cccn1C)c1ncc[nH]1 ZINC000282918612 385796516 /nfs/dbraw/zinc/79/65/16/385796516.db2.gz FQLSHTNANGISJP-NSHDSACASA-N 0 0 246.314 1.875 50 0 BDAARN O=C1N[C@H]2SC(COc3ccccc3)=N[C@H]12 ZINC000005774633 385924190 /nfs/dbraw/zinc/92/41/90/385924190.db2.gz AOJBXSXDOLCYGD-KOLCDFICSA-N 0 0 234.280 1.035 50 0 BDAARN C[C@@H]1c2ccccc2N[C@@H]2CNC(=O)[C@H]21 ZINC000216213475 385864356 /nfs/dbraw/zinc/86/43/56/385864356.db2.gz VWIRWASLWCIGMZ-ONOSFVFSSA-N 0 0 202.257 1.330 50 0 BDAARN C[C@H](C(=O)[O-])[NH+]1CCN(CCC(C)(C)C)CC1 ZINC000051660190 385875213 /nfs/dbraw/zinc/87/52/13/385875213.db2.gz AJYWPCICUHYKGL-LLVKDONJSA-N 0 0 242.363 1.513 50 0 BDAARN COC(=O)[C@H]1CNc2ccc(F)cc2O1 ZINC000075883455 386107965 /nfs/dbraw/zinc/10/79/65/386107965.db2.gz KROUDPWXZOTQPF-SECBINFHSA-N 0 0 211.192 1.172 50 0 BDAARN CCc1ccc(C(=O)NC[C@H](C)n2ccnc2)[nH]1 ZINC000223233556 386080830 /nfs/dbraw/zinc/08/08/30/386080830.db2.gz IJVJVHUBLBBGLW-JTQLQIEISA-N 0 0 246.314 1.765 50 0 BDAARN COC(=O)Cc1nc(C(F)(F)F)ccc1N ZINC000263625337 386159714 /nfs/dbraw/zinc/15/97/14/386159714.db2.gz YWUDZWQIFRMKII-UHFFFAOYSA-N 0 0 234.177 1.398 50 0 BDAARN COc1ccc(CC(=O)N(C)OC)c(OC)c1 ZINC000039973545 386159686 /nfs/dbraw/zinc/15/96/86/386159686.db2.gz HKYKRNWTNLKXOJ-UHFFFAOYSA-N 0 0 239.271 1.266 50 0 BDAARN COC(=O)C[C@@H](C)NC(=O)/C=C/c1ccncc1 ZINC000074051675 386179715 /nfs/dbraw/zinc/17/97/15/386179715.db2.gz IGDMJAHLABUYDP-HMDXOVGESA-N 0 0 248.282 1.163 50 0 BDAARN CC[C@H](NC(=O)Cc1ccoc1)[C@H]1CCCO1 ZINC000130780814 386202785 /nfs/dbraw/zinc/20/27/85/386202785.db2.gz JXFFIGMFGDYFOK-NWDGAFQWSA-N 0 0 237.299 1.896 50 0 BDAARN C[C@@H]1C[C@@H]1c1nc(Cc2ccnn2C)no1 ZINC000225596521 386204812 /nfs/dbraw/zinc/20/48/12/386204812.db2.gz XFHKKMNSMUSLCK-APPZFPTMSA-N 0 0 218.260 1.517 50 0 BDAARN C1CC(c2nc([C@H]3CN4CCC[C@@H]4CO3)no2)C1 ZINC000225599780 386205656 /nfs/dbraw/zinc/20/56/56/386205656.db2.gz HYNXAULQTVKROM-GHMZBOCLSA-N 0 0 249.314 1.873 50 0 BDAARN CCN(CC(N)=O)C(=O)[C@@H]1C[C@@H]1c1ccccc1 ZINC000225604534 386205897 /nfs/dbraw/zinc/20/58/97/386205897.db2.gz DWAHGDPKOBGYMX-VXGBXAGGSA-N 0 0 246.310 1.124 50 0 BDAARN Cn1ccc(NC(=O)c2cc(C3CC3)no2)n1 ZINC000225637417 386208513 /nfs/dbraw/zinc/20/85/13/386208513.db2.gz ONWOHLKYWDXNMV-UHFFFAOYSA-N 0 0 232.243 1.538 50 0 BDAARN Cc1ccc(NC(=O)NN2CCOCC2)s1 ZINC000225837158 386222106 /nfs/dbraw/zinc/22/21/06/386222106.db2.gz FNFMYLSFIKEBBE-UHFFFAOYSA-N 0 0 241.316 1.425 50 0 BDAARN CCCCNC(=O)c1ccc2c(c1)nnn2CC ZINC000044866962 386227251 /nfs/dbraw/zinc/22/72/51/386227251.db2.gz VIWZZBDLCVQFAX-UHFFFAOYSA-N 0 0 246.314 1.981 50 0 BDAARN NC(=O)N[C@@H]1CCCc2c(F)cccc21 ZINC000335266834 386304905 /nfs/dbraw/zinc/30/49/05/386304905.db2.gz 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249.245 1.376 50 0 BDAARN Cc1ccc([C@@H](C)N(C)S(C)(=O)=O)cc1 ZINC000059019329 386467125 /nfs/dbraw/zinc/46/71/25/386467125.db2.gz RNSJCXAIQLRMGE-SNVBAGLBSA-N 0 0 227.329 1.947 50 0 BDAARN Cc1nnc(CN2C(=O)c3ccccc3C2=O)o1 ZINC000041158187 386484100 /nfs/dbraw/zinc/48/41/00/386484100.db2.gz RMLZRPMQOFIOFG-UHFFFAOYSA-N 0 0 243.222 1.174 50 0 BDAARN CSC[C@@H](C)C(=O)NCC1(O)CCC1 ZINC000073877904 386484655 /nfs/dbraw/zinc/48/46/55/386484655.db2.gz MKNDCPMNBNKLRY-MRVPVSSYSA-N 0 0 217.334 1.017 50 0 BDAARN CC(C)[C@@H](NC(=O)c1ccon1)c1nccn1C ZINC000299783354 386489121 /nfs/dbraw/zinc/48/91/21/386489121.db2.gz YJFDDJIOCZIKGI-SNVBAGLBSA-N 0 0 248.286 1.535 50 0 BDAARN CS[C@@H](C)C(=O)N(C)c1ccc(F)cn1 ZINC000335445016 386510453 /nfs/dbraw/zinc/51/04/53/386510453.db2.gz NDCBSUQYIFMQQD-ZETCQYMHSA-N 0 0 228.292 1.935 50 0 BDAARN CSCC(=O)N[C@H](c1nccn1C)C1CC1 ZINC000341697726 386539750 /nfs/dbraw/zinc/53/97/50/386539750.db2.gz XBGRSVUMXJSKGP-JTQLQIEISA-N 0 0 239.344 1.350 50 0 BDAARN 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384118439 /nfs/dbraw/zinc/11/84/39/384118439.db2.gz MDOJMKSZNORAKR-UHFFFAOYSA-N 0 0 234.040 1.577 50 0 BDAARN CCCc1cc(C(=O)N2CCCOCC2)[nH]n1 ZINC000091350465 384120717 /nfs/dbraw/zinc/12/07/17/384120717.db2.gz XRHYDNXRVNCORS-UHFFFAOYSA-N 0 0 237.303 1.225 50 0 BDAARN COC(=O)c1c(O)cnc2ccccc21 ZINC000039953805 384124052 /nfs/dbraw/zinc/12/40/52/384124052.db2.gz NHVBBJBFKMAMEH-UHFFFAOYSA-N 0 0 203.197 1.727 50 0 BDAARN [NH3+][C@@H](CC(=O)[O-])c1cc2ccccc2[nH]1 ZINC000071195828 384153263 /nfs/dbraw/zinc/15/32/63/384153263.db2.gz JPZWSQYPJFVDMA-QMMMGPOBSA-N 0 0 204.229 1.642 50 0 biogenic BDAARN Nc1cccn2c(Br)cnc12 ZINC000071256231 384157038 /nfs/dbraw/zinc/15/70/38/384157038.db2.gz ZHOCYGCQOHNELP-UHFFFAOYSA-N 0 0 212.050 1.679 50 0 BDAARN CCc1ccc(CNc2nn[nH]n2)cc1 ZINC000005908652 384138729 /nfs/dbraw/zinc/13/87/29/384138729.db2.gz NUAAMCKPBHDTJY-UHFFFAOYSA-N 0 0 203.249 1.374 50 0 BDAARN COc1nccc(N)c1Br ZINC000040566666 384157638 /nfs/dbraw/zinc/15/76/38/384157638.db2.gz 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CC(C)c1nccn1[C@H](C)Cn1cncn1 ZINC000071551755 384170879 /nfs/dbraw/zinc/17/08/79/384170879.db2.gz QUEBBLUBAROWRK-SNVBAGLBSA-N 0 0 219.292 1.859 50 0 BDAARN Nc1ncc(Br)[nH]c1=S ZINC000071873542 384185114 /nfs/dbraw/zinc/18/51/14/384185114.db2.gz RUQSMGOYPDHLPR-UHFFFAOYSA-N 0 0 206.068 1.110 50 0 BDAARN COC(=O)CC1(CNC(=O)OC)CCCCC1 ZINC000071773721 384177865 /nfs/dbraw/zinc/17/78/65/384177865.db2.gz XBCUTKBYIBLQDE-UHFFFAOYSA-N 0 0 243.303 1.856 50 0 BDAARN CNS(=O)(=O)c1ccccc1Cl ZINC000007374465 384179046 /nfs/dbraw/zinc/17/90/46/384179046.db2.gz OSFAUZAAZLLTSW-UHFFFAOYSA-N 0 0 205.666 1.248 50 0 BDAARN COC(=O)c1cc(Cl)c(=O)[nH]c1C ZINC000071790356 384179867 /nfs/dbraw/zinc/17/98/67/384179867.db2.gz ZMXSKCHZAXXARR-UHFFFAOYSA-N 0 0 201.609 1.123 50 0 BDAARN Cc1c(Cl)nc(CC(C)C)[nH]c1=O ZINC000071790422 384180067 /nfs/dbraw/zinc/18/00/67/384180067.db2.gz OHFJLPCWMHOLNM-UHFFFAOYSA-N 0 0 200.669 1.930 50 0 BDAARN Cn1ncnc1SCc1noc(C2CC2)n1 ZINC000097375883 384181690 /nfs/dbraw/zinc/18/16/90/384181690.db2.gz YKZITPGMQNFWOH-UHFFFAOYSA-N 0 0 237.288 1.368 50 0 BDAARN O=C1c2cccn2C[C@H]1[C@@H](O)c1ccncc1 ZINC000008435717 384201114 /nfs/dbraw/zinc/20/11/14/384201114.db2.gz HGYHJOGYOJQYNS-JQWIXIFHSA-N 0 0 228.251 1.429 50 0 BDAARN CC(C)(C)OC(=O)NCc1ccc(N)nc1 ZINC000072225120 384202475 /nfs/dbraw/zinc/20/24/75/384202475.db2.gz WJWYLWHOKPLYRL-UHFFFAOYSA-N 0 0 223.276 1.689 50 0 BDAARN NC(=S)c1cccc(C2OCCO2)c1 ZINC000072284094 384204341 /nfs/dbraw/zinc/20/43/41/384204341.db2.gz XRLKZMHVYXTELD-UHFFFAOYSA-N 0 0 209.270 1.366 50 0 BDAARN CC(C)(C)OC(=O)NCc1ccc(O)cn1 ZINC000072265969 384204405 /nfs/dbraw/zinc/20/44/05/384204405.db2.gz RZEQMSGEJUDANY-UHFFFAOYSA-N 0 0 224.260 1.812 50 0 BDAARN CCCCNC(=O)Cn1cccc1C=O ZINC000033508747 384204983 /nfs/dbraw/zinc/20/49/83/384204983.db2.gz KMYNADRAMAWSBL-UHFFFAOYSA-N 0 0 208.261 1.217 50 0 BDAARN CONC(=O)N[C@@H](Cc1ccccc1)C1CC1 ZINC000071914965 384186751 /nfs/dbraw/zinc/18/67/51/384186751.db2.gz 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CC(=O)Oc1cccc(/C=C2/N=C(C)OC2=O)c1 ZINC000001601466 259649361 /nfs/dbraw/zinc/64/93/61/259649361.db2.gz GCJMLLDOGOSRFL-KPKJPENVSA-N 0 0 245.234 1.928 50 0 BDAARN Cn1ncc(-c2nc3ccccc3[nH]2)c1N ZINC000009156375 384236197 /nfs/dbraw/zinc/23/61/97/384236197.db2.gz UOKZBKZOSOVCSP-UHFFFAOYSA-N 0 0 213.244 1.546 50 0 BDAARN CN(Cc1ccncc1)C(=O)CC(F)(F)F ZINC000042392510 384216215 /nfs/dbraw/zinc/21/62/15/384216215.db2.gz HZJLERUUCWCPPB-UHFFFAOYSA-N 0 0 232.205 1.992 50 0 BDAARN COC(=O)C[C@H]1COc2cc(O)ccc21 ZINC000072482122 384224536 /nfs/dbraw/zinc/22/45/36/384224536.db2.gz RHMDISFJOKCCAQ-ZETCQYMHSA-N 0 0 208.213 1.431 50 0 BDAARN O=C1C[C@]2(CCN=N2)C(=O)N1c1ccc(F)cc1 ZINC000004936840 384257004 /nfs/dbraw/zinc/25/70/04/384257004.db2.gz KNKIHHVGRFGGFQ-GFCCVEGCSA-N 0 0 247.229 1.684 50 0 BDAARN COC1CCN(c2nc3ccccn3n2)CC1 ZINC000408514333 384263998 /nfs/dbraw/zinc/26/39/98/384263998.db2.gz XCXHWOPMUQTUMO-UHFFFAOYSA-N 0 0 232.287 1.345 50 0 BDAARN Cn1nnc2c1ncnc2NCc1ccccc1 ZINC000004941875 384269316 /nfs/dbraw/zinc/26/93/16/384269316.db2.gz HXDMGDFHBMMZIU-UHFFFAOYSA-N 0 0 240.270 1.370 50 0 BDAARN Cc1c[nH]nc1C(=O)N[C@@H]1CCOC(C)(C)C1 ZINC000408515708 384270057 /nfs/dbraw/zinc/27/00/57/384270057.db2.gz JNCZWQWWJWTWOU-SECBINFHSA-N 0 0 237.303 1.406 50 0 BDAARN CCCC(=O)Nc1cccc2[nH]c(=O)[nH]c(=O)c12 ZINC000408515601 384271417 /nfs/dbraw/zinc/27/14/17/384271417.db2.gz DKSMEVCLBQCFSS-UHFFFAOYSA-N 0 0 247.254 1.780 50 0 BDAARN Nc1ncnc(Nc2c(F)cccc2F)n1 ZINC000000089333 384271973 /nfs/dbraw/zinc/27/19/73/384271973.db2.gz IQGUHUQTBOVRIR-UHFFFAOYSA-N 0 0 223.186 1.476 50 0 BDAARN c1cncc(-c2nnc3n2CCS3)c1 ZINC000010312610 384274220 /nfs/dbraw/zinc/27/42/20/384274220.db2.gz ZEGBKSWCGINNJF-UHFFFAOYSA-N 0 0 204.258 1.446 50 0 BDAARN C[C@@H](NC(=O)C[NH+]1CCCC1)c1ccccc1 ZINC000012383851 384317350 /nfs/dbraw/zinc/31/73/50/384317350.db2.gz XKBUNLAOZIGDNT-GFCCVEGCSA-N 0 0 232.327 1.960 50 0 BDAARN Oc1cc(F)cc([C@@]2(O)C[C@@H]3OC[C@H](C2)O3)c1 ZINC000044138224 384317475 /nfs/dbraw/zinc/31/74/75/384317475.db2.gz JMYGBFCVBIBNMP-TUAOUCFPSA-N 0 0 240.230 1.254 50 0 BDAARN O=C1c2ccccc2[C@H](O)N1n1cccc1 ZINC000000395935 384319095 /nfs/dbraw/zinc/31/90/95/384319095.db2.gz LPJSKADTKMZIIZ-NSHDSACASA-N 0 0 214.224 1.271 50 0 BDAARN COC(=O)[C@@H]1CCCC[C@@H]1C(=O)OC ZINC000012417683 384320661 /nfs/dbraw/zinc/32/06/61/384320661.db2.gz AIACXWOETVLBIA-OCAPTIKFSA-N 0 0 200.234 1.139 50 0 BDAARN OCc1cccnc1-c1ncccc1CO ZINC000012428607 384320693 /nfs/dbraw/zinc/32/06/93/384320693.db2.gz IKFAAYKFMPQDNX-UHFFFAOYSA-N 0 0 216.240 1.128 50 0 BDAARN C=CC(=O)NC[C@H]1Cc2cc(OC)ccc2O1 ZINC000022311875 384281194 /nfs/dbraw/zinc/28/11/94/384281194.db2.gz XHEFIYJHIAGTMG-LLVKDONJSA-N 0 0 233.267 1.301 50 0 BDAARN Cc1ccc(C(=O)N2CC(CF)C2)nc1C ZINC000335427005 384285908 /nfs/dbraw/zinc/28/59/08/384285908.db2.gz GAYLLDAOZVGZRC-UHFFFAOYSA-N 0 0 222.263 1.740 50 0 BDAARN O=C1N[C@H](c2cccnc2)Nc2ccccc21 ZINC000011535727 384290599 /nfs/dbraw/zinc/29/05/99/384290599.db2.gz 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Cn1nc(N2CCCC2=O)c2ccccc21 ZINC000095215787 384369288 /nfs/dbraw/zinc/36/92/88/384369288.db2.gz CZPLPMFNJYBHSN-UHFFFAOYSA-N 0 0 215.256 1.700 50 0 BDAARN O=C(/C=C/c1cccs1)N1CCOCC1 ZINC000000461223 384325317 /nfs/dbraw/zinc/32/53/17/384325317.db2.gz KYCCUOPBWDJDOE-ONEGZZNKSA-N 0 0 223.297 1.620 50 0 BDAARN Nc1nncn1C(=O)c1ccccc1Cl ZINC000000468324 384325578 /nfs/dbraw/zinc/32/55/78/384325578.db2.gz KUQKTSMLGPQNNE-UHFFFAOYSA-N 0 0 222.635 1.202 50 0 BDAARN O=C1CCc2c1cccc2OCCC1OCCO1 ZINC000097094723 384333004 /nfs/dbraw/zinc/33/30/04/384333004.db2.gz DMOFWUHCONHHFU-UHFFFAOYSA-N 0 0 248.278 1.957 50 0 BDAARN CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H](O)CO2)C1 ZINC000095743020 384392500 /nfs/dbraw/zinc/39/25/00/384392500.db2.gz QMWZANYLPBQFME-JOYOIKCWSA-N 0 0 243.303 1.147 50 0 BDAARN Cn1cc2nc(Cl)nc(Cl)c2n1 ZINC000095743059 384393561 /nfs/dbraw/zinc/39/35/61/384393561.db2.gz PLFZXMBGZDYSSV-UHFFFAOYSA-N 0 0 203.032 1.670 50 0 BDAARN CC(=O)C[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000095829718 384400516 /nfs/dbraw/zinc/40/05/16/384400516.db2.gz TVTKDVMDKMTAFJ-SNVBAGLBSA-N 0 0 243.303 1.601 50 0 BDAARN C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(N)=O)cc1 ZINC000014830669 384409553 /nfs/dbraw/zinc/40/95/53/384409553.db2.gz IURUYBPFJZAMER-XVKPBYJWSA-N 0 0 218.256 1.380 50 0 BDAARN C[C@@H](NC(=O)OC(C)(C)C)c1ncc[nH]1 ZINC000015020955 384414446 /nfs/dbraw/zinc/41/44/46/384414446.db2.gz CMYFEAWQLOVLPN-SSDOTTSWSA-N 0 0 211.265 1.995 50 0 BDAARN O=Cc1cc(O)c(Br)cc1O ZINC000096024990 384422468 /nfs/dbraw/zinc/42/24/68/384422468.db2.gz GGGKQVNDFXTJCS-UHFFFAOYSA-N 0 0 217.018 1.673 50 0 BDAARN C[C@@](O)(C[N@@H+]1CCCOCC1)C(F)(F)F ZINC000308875871 384382077 /nfs/dbraw/zinc/38/20/77/384382077.db2.gz CWMBOCRYPNDHJF-MRVPVSSYSA-N 0 0 227.226 1.022 50 0 BDAARN CC(C)(C)OC(=O)N1C[C@@H]2CC(CO)C[C@H]2C1 ZINC000095644223 384386720 /nfs/dbraw/zinc/38/67/20/384386720.db2.gz XRNJMGKDWQLIJX-QWRGUYRKSA-N 0 0 241.331 1.872 50 0 BDAARN COc1ncccc1NC(=O)C1CCC1 ZINC000047553618 384457746 /nfs/dbraw/zinc/45/77/46/384457746.db2.gz 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CFXUSSDPPUMXQG-VIFPVBQESA-N 0 0 209.245 1.478 50 0 BDAARN COc1ccc([C@@H]2CC(=O)NCCS2)cc1 ZINC000039251769 175182260 /nfs/dbraw/zinc/18/22/60/175182260.db2.gz GVYWKFZAQBPVIC-NSHDSACASA-N 0 0 237.324 1.989 50 0 BDAARN COc1ccc([C@H]2Cn3nncc3CO2)cc1 ZINC000098212691 175198079 /nfs/dbraw/zinc/19/80/79/175198079.db2.gz FTKWCVPSHKFECR-GFCCVEGCSA-N 0 0 231.255 1.558 50 0 BDAARN COc1ccc([C@H]2SCCNC2=O)cc1 ZINC000061997519 175198926 /nfs/dbraw/zinc/19/89/26/175198926.db2.gz JHLKRYQVMUSOSN-SNVBAGLBSA-N 0 0 223.297 1.599 50 0 BDAARN COc1ccc2[nH]cc(CCNC(N)=O)c2c1 ZINC000000290474 175202835 /nfs/dbraw/zinc/20/28/35/175202835.db2.gz BWYXKGUCRNDMFB-UHFFFAOYSA-N 0 0 233.271 1.387 50 0 biogenic BDAARN COc1ccc2c(=O)[nH]cc(C=O)c2c1 ZINC000034929323 175202893 /nfs/dbraw/zinc/20/28/93/175202893.db2.gz JTQJGLVODARYEB-UHFFFAOYSA-N 0 0 203.197 1.349 50 0 BDAARN COc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c2c1 ZINC000000056406 175203224 /nfs/dbraw/zinc/20/32/24/175203224.db2.gz KVNPSKDDJARYKK-JTQLQIEISA-N 0 0 234.255 1.131 50 0 endogenous,in-man BDAARN COc1ccc2c(N)c(C(=O)[O-])c[nH+]c2c1 ZINC000053994640 175204915 /nfs/dbraw/zinc/20/49/15/175204915.db2.gz COYQVZZYUHGIQE-UHFFFAOYSA-N 0 0 218.212 1.524 50 0 biogenic BDAARN COc1ccc2c(c1)CN(S(C)(=O)=O)CC2 ZINC000066002415 175211080 /nfs/dbraw/zinc/21/10/80/175211080.db2.gz SWJPEVDFTWMFLQ-UHFFFAOYSA-N 0 0 241.312 1.013 50 0 BDAARN COc1ccc2c(c1)[C@](O)(C(F)(F)F)C(=O)N2 ZINC000043464517 175216883 /nfs/dbraw/zinc/21/68/83/175216883.db2.gz PFTJXGMNIJZPFG-SECBINFHSA-N 0 0 247.172 1.397 50 0 BDAARN COc1ccc2c(c1)[nH]c1c2nc[nH]c1=O ZINC000000489406 175218243 /nfs/dbraw/zinc/21/82/43/175218243.db2.gz DUKSBZASUGRRPY-UHFFFAOYSA-N 0 0 215.212 1.413 50 0 biogenic BDAARN COc1ccc2c(c1C)OC(C)(C)CNC2=O ZINC000000160981 175219694 /nfs/dbraw/zinc/21/96/94/175219694.db2.gz WAEXOJUVNDFPBU-UHFFFAOYSA-N 0 0 235.283 1.904 50 0 BDAARN COc1ccc2c(c1)nc(NCCCO)n2C ZINC000015947871 175220242 /nfs/dbraw/zinc/22/02/42/175220242.db2.gz XFIXESQSIRJANY-UHFFFAOYSA-N 0 0 235.287 1.376 50 0 BDAARN COc1ccc2ccc(=O)oc2c1OC ZINC000000058039 175226031 /nfs/dbraw/zinc/22/60/31/175226031.db2.gz CHBBSMUTOCUVDW-UHFFFAOYSA-N 0 0 206.197 1.810 50 0 biogenic,in-vitro BDAARN COc1ccc2[nH]c(=NN)c(C)cc2c1 ZINC000011634002 175229485 /nfs/dbraw/zinc/22/94/85/175229485.db2.gz JXSRDDMZTRVDGX-UHFFFAOYSA-N 0 0 203.245 1.837 50 0 BDAARN COc1cccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c1 ZINC000006742058 175245512 /nfs/dbraw/zinc/24/55/12/175245512.db2.gz MDCNKEJWPGTWBX-GWCFXTLKSA-N 0 0 249.310 1.993 50 0 BDAARN COc1cccc(C(=O)Nc2cn[nH]c2)c1 ZINC000035237548 175246011 /nfs/dbraw/zinc/24/60/11/175246011.db2.gz OXBQEQHYROXYJU-UHFFFAOYSA-N 0 0 217.228 1.671 50 0 BDAARN COc1cccc(CNC(=O)[C@@H]2C[C@@H]2C)c1 ZINC000025422752 175262635 /nfs/dbraw/zinc/26/26/35/175262635.db2.gz IAOZCYHKWVIJTC-JOYOIKCWSA-N 0 0 219.284 1.967 50 0 BDAARN COc1cccc(NC(=O)c2cccnn2)c1 ZINC000004722179 175278427 /nfs/dbraw/zinc/27/84/27/175278427.db2.gz MCKUIRNAGZEMMF-UHFFFAOYSA-N 0 0 229.239 1.738 50 0 BDAARN COc1cccc([C@@H]2CCC[N@@H+]2CC(=O)[O-])c1 ZINC000237319286 175289680 /nfs/dbraw/zinc/28/96/80/175289680.db2.gz NBCQQSMVTRHXHN-LBPRGKRZSA-N 0 0 235.283 1.917 50 0 BDAARN COc1cccc([C@@](C)(O)c2ncc[nH]2)c1 ZINC000328579602 175291351 /nfs/dbraw/zinc/29/13/51/175291351.db2.gz QSFWFPJPOUHATL-GFCCVEGCSA-N 0 0 218.256 1.674 50 0 BDAARN COc1cccc([C@H](CNC(C)=O)OC)c1 ZINC000096389678 175293965 /nfs/dbraw/zinc/29/39/65/175293965.db2.gz PKKQZRNSJSCVER-LBPRGKRZSA-N 0 0 223.272 1.519 50 0 BDAARN COc1cccc2c1[C@H](O)N(C(C)(C)C)C2=O ZINC000065337205 175305907 /nfs/dbraw/zinc/30/59/07/175305907.db2.gz HMCZLBSINNXAJN-LBPRGKRZSA-N 0 0 235.283 1.940 50 0 BDAARN COc1ccccc1C=CC(=O)NC(N)=S ZINC000000082324 175314032 /nfs/dbraw/zinc/31/40/32/175314032.db2.gz XNZQGECIJYRRRU-VOTSOKGWSA-N 0 0 236.296 1.068 50 0 BDAARN COc1ccccc1C(=O)NCCn1ccnc1 ZINC000041816217 175318453 /nfs/dbraw/zinc/31/84/53/175318453.db2.gz LJXFWCLPNUDRRF-UHFFFAOYSA-N 0 0 245.282 1.322 50 0 BDAARN COc1ccccc1C(=O)NCc1nnc(C)[nH]1 ZINC000071882346 175318510 /nfs/dbraw/zinc/31/85/10/175318510.db2.gz AXUXRLNSEGWCPL-UHFFFAOYSA-N 0 0 246.270 1.052 50 0 BDAARN COc1ccccc1OCC(=O)N(C)C ZINC000000577652 175341150 /nfs/dbraw/zinc/34/11/50/175341150.db2.gz YZCXFHNGUJROFE-UHFFFAOYSA-N 0 0 209.245 1.162 50 0 BDAARN COc1ccccc1[C@@H](C)NS(C)(=O)=O ZINC000020029894 175346577 /nfs/dbraw/zinc/34/65/77/175346577.db2.gz UWYPCOQPYUCPTH-MRVPVSSYSA-N 0 0 229.301 1.305 50 0 BDAARN COc1ccccc1[C@@H]1CC[N@@H+]([C@H](C)C(=O)[O-])C1 ZINC000262413588 175349110 /nfs/dbraw/zinc/34/91/10/175349110.db2.gz YKJAYSLUDHTAAO-GHMZBOCLSA-N 0 0 249.310 1.958 50 0 BDAARN COc1ccccc1[C@H]1NC(=O)c2[nH]nc(C)c21 ZINC000020855404 175355158 /nfs/dbraw/zinc/35/51/58/175355158.db2.gz PMQJSBMJMSPJGU-LLVKDONJSA-N 0 0 243.266 1.560 50 0 BDAARN COc1cccn(Cc2nnc(C3CC3)o2)c1=O ZINC000095518979 175356104 /nfs/dbraw/zinc/35/61/04/175356104.db2.gz ZOGKOOKMLSPVKC-UHFFFAOYSA-N 0 0 247.254 1.166 50 0 BDAARN COc1ccnc(-c2nc([C@H]3CCOC3)no2)c1 ZINC000096137332 175357309 /nfs/dbraw/zinc/35/73/09/175357309.db2.gz FFFRXUUNIUKBPZ-QMMMGPOBSA-N 0 0 247.254 1.644 50 0 BDAARN COc1ccnc(N(C)C2CCCC2)n1 ZINC000032853484 175361900 /nfs/dbraw/zinc/36/19/00/175361900.db2.gz SQHPDTXYWBPVGG-UHFFFAOYSA-N 0 0 207.277 1.864 50 0 BDAARN COc1ccnc(OC)c1Br ZINC000076646672 175368706 /nfs/dbraw/zinc/36/87/06/175368706.db2.gz MQPDFYKTAZWYQL-UHFFFAOYSA-N 0 0 218.050 1.861 50 0 BDAARN COc1nc(Nc2ccccc2O)nc(OC)n1 ZINC000000197994 175395973 /nfs/dbraw/zinc/39/59/73/175395973.db2.gz JTGYGSCDVQXWKD-UHFFFAOYSA-N 0 0 248.242 1.338 50 0 BDAARN COc1ncccc1-c1cc(C(N)=O)ccn1 ZINC000032509044 175404083 /nfs/dbraw/zinc/40/40/83/175404083.db2.gz BHEDWSOYJIBRHT-UHFFFAOYSA-N 0 0 229.239 1.251 50 0 BDAARN CS(=O)(=O)C[C@H]1CC1(Cl)Cl ZINC000000194017 175425093 /nfs/dbraw/zinc/42/50/93/175425093.db2.gz ZHZKJPIIZQDRJW-SCSAIBSYSA-N 0 0 203.090 1.225 50 0 BDAARN CS(=O)(=O)N1CCC[C@H]1c1ccc(F)cc1 ZINC000035476454 175427941 /nfs/dbraw/zinc/42/79/41/175427941.db2.gz QQCIVWXBXVTFHA-NSHDSACASA-N 0 0 243.303 1.922 50 0 BDAARN CS(=O)(=O)N1C[C@H]2CCCC[C@@H]2C1 ZINC000098018872 175428560 /nfs/dbraw/zinc/42/85/60/175428560.db2.gz DSGLWFMCYOYMNP-RKDXNWHRSA-N 0 0 203.307 1.068 50 0 BDAARN CS(=O)(=O)c1cc(N)c(Cl)cc1F ZINC000169726169 175437170 /nfs/dbraw/zinc/43/71/70/175437170.db2.gz XFVMHWJFRMJTHB-UHFFFAOYSA-N 0 0 223.656 1.465 50 0 BDAARN CSCC(=O)Nc1ccnn1CC(C)C ZINC000041997411 175462752 /nfs/dbraw/zinc/46/27/52/175462752.db2.gz XMCQVLFKULJGMJ-UHFFFAOYSA-N 0 0 227.333 1.841 50 0 BDAARN CSCCC(=O)NCc1nc(C)cs1 ZINC000040489508 175467412 /nfs/dbraw/zinc/46/74/12/175467412.db2.gz AHLCRAPDWMUYIS-UHFFFAOYSA-N 0 0 230.358 1.821 50 0 BDAARN CSc1n[nH]c(=O)n1CCc1ccccc1 ZINC000007346603 175586011 /nfs/dbraw/zinc/58/60/11/175586011.db2.gz QHZXKCFPWCMUDO-UHFFFAOYSA-N 0 0 235.312 1.536 50 0 BDAARN C[C@@H](CCn1cccn1)OC(=O)c1cccnc1 ZINC000097113124 175689236 /nfs/dbraw/zinc/68/92/36/175689236.db2.gz RAWNLTDKBNHZJM-NSHDSACASA-N 0 0 245.282 1.914 50 0 BDAARN C[C@@H](CO)Nc1ncc(Cl)cc1F ZINC000086710270 175759129 /nfs/dbraw/zinc/75/91/29/175759129.db2.gz FDEYPUQCROENJQ-YFKPBYRVSA-N 0 0 204.632 1.667 50 0 BDAARN C[C@@H](NC(=O)c1ccn(C)c(=O)c1)c1ccco1 ZINC000044605130 175851794 /nfs/dbraw/zinc/85/17/94/175851794.db2.gz WFYCABJNJRNIIG-SECBINFHSA-N 0 0 246.266 1.469 50 0 BDAARN C[C@@H](O)c1nc2cc(N)ccc2n1CCCO ZINC000009957565 176000997 /nfs/dbraw/zinc/00/09/97/176000997.db2.gz PTCJZKPUUGAXEV-MRVPVSSYSA-N 0 0 235.287 1.054 50 0 BDAARN C[C@@H](Sc1ccc2c(c1)OCCO2)C(N)=O ZINC000005018820 176009667 /nfs/dbraw/zinc/00/96/67/176009667.db2.gz HERFTDOBBQUWMX-SSDOTTSWSA-N 0 0 239.296 1.424 50 0 BDAARN C[C@@H](c1ccc(N)cc1)N1CCOCC1 ZINC000019731114 176015124 /nfs/dbraw/zinc/01/51/24/176015124.db2.gz KGNACZCVKXGKEX-JTQLQIEISA-N 0 0 206.289 1.662 50 0 BDAARN C[C@@H](c1cccnc1)N1C(=O)C=CC1=O ZINC000035692236 176029590 /nfs/dbraw/zinc/02/95/90/176029590.db2.gz YGOGYJSXPXKYKW-QMMMGPOBSA-N 0 0 202.213 1.068 50 0 BDAARN C[C@@H](c1ccco1)N(C)C(=O)[C@@H]1CCCO1 ZINC000071867086 176031751 /nfs/dbraw/zinc/03/17/51/176031751.db2.gz IEFAMWSSIWSLNO-ONGXEEELSA-N 0 0 223.272 1.978 50 0 BDAARN C[C@@H](c1cccs1)N(C)S(=O)(=O)N(C)C ZINC000065521362 176032838 /nfs/dbraw/zinc/03/28/38/176032838.db2.gz BFKWSAMLCVGMHM-QMMMGPOBSA-N 0 0 248.373 1.547 50 0 BDAARN C[C@@H]1CCCN(C(=O)c2ccncc2)C1 ZINC000000474809 176095718 /nfs/dbraw/zinc/09/57/18/176095718.db2.gz WNTMLRIDVBCRJT-SNVBAGLBSA-N 0 0 204.273 1.954 50 0 BDAARN C[C@@H]1CCCN(CC(=O)Nc2nccs2)C1 ZINC000006700374 176096594 /nfs/dbraw/zinc/09/65/94/176096594.db2.gz KWMYDXUWXXUDFV-SECBINFHSA-N 0 0 239.344 1.814 50 0 BDAARN C[C@@H]1CCC[C@@H](C)N(S(C)(=O)=O)C1 ZINC000098013622 176114588 /nfs/dbraw/zinc/11/45/88/176114588.db2.gz HRKWKEAHPUKGAR-RKDXNWHRSA-N 0 0 205.323 1.457 50 0 BDAARN C[C@@H]1CCC[C@@H](Nc2ccc3nnnn3n2)[C@@H]1C ZINC000008987475 176124058 /nfs/dbraw/zinc/12/40/58/176124058.db2.gz RTIFOCVVZLHCAR-OPRDCNLKSA-N 0 0 246.318 1.756 50 0 BDAARN C[C@@H]1CN(C(=O)COc2ccccc2)C[C@@H](C)O1 ZINC000000030931 176247272 /nfs/dbraw/zinc/24/72/72/176247272.db2.gz NNMUVIPGHLMIHT-VXGBXAGGSA-N 0 0 249.310 1.701 50 0 BDAARN C[C@@H]1CN(C(=O)c2cccs2)CCO1 ZINC000036076040 176262656 /nfs/dbraw/zinc/26/26/56/176262656.db2.gz IEPADNYSUBURPH-MRVPVSSYSA-N 0 0 211.286 1.609 50 0 BDAARN C[C@@H]1CN(C(=O)c2cc(Cl)c[nH]2)CCO1 ZINC000071892760 176260049 /nfs/dbraw/zinc/26/00/49/176260049.db2.gz UWHQFYGPTPYCCY-SSDOTTSWSA-N 0 0 228.679 1.529 50 0 BDAARN C[C@@H]1CN(C)c2ccccc2N(C)C1=O ZINC000000173222 176279905 /nfs/dbraw/zinc/27/99/05/176279905.db2.gz SANQWJYRNLJHJX-SECBINFHSA-N 0 0 204.273 1.735 50 0 BDAARN C[C@@H]1CN(Cc2cncn2C)CCC1(F)F ZINC000290005235 176310805 /nfs/dbraw/zinc/31/08/05/176310805.db2.gz ZHIKSXPADUCWIG-SECBINFHSA-N 0 0 229.274 1.897 50 0 BDAARN C[C@@H]1CN(Cc2nc(C3CC3)no2)[C@H](C)CO1 ZINC000044910623 176311708 /nfs/dbraw/zinc/31/17/08/176311708.db2.gz KHDAVECPEWRRIY-RKDXNWHRSA-N 0 0 237.303 1.556 50 0 BDAARN C[C@@H]1CO[C@H](c2ccccc2)C[N@@H+]1CCC(=O)[O-] ZINC000265291360 176347988 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179163135 /nfs/dbraw/zinc/16/31/35/179163135.db2.gz AVLPQFROSFVOMD-UHFFFAOYSA-N 0 0 243.266 1.803 50 0 BDAARN Cc1cccc(OCC(=O)N2CCN(C)CC2)c1 ZINC000019795223 179163490 /nfs/dbraw/zinc/16/34/90/179163490.db2.gz XIIXMLYYMVBFCT-UHFFFAOYSA-N 0 0 248.326 1.148 50 0 BDAARN Cc1cccc(O[C@@H](C)C(=O)N2CCOCC2)c1 ZINC000004832706 179173103 /nfs/dbraw/zinc/17/31/03/179173103.db2.gz HXDRCKJUIODVQU-LBPRGKRZSA-N 0 0 249.310 1.621 50 0 BDAARN CCCC(=O)Nc1ccccc1C(N)=O ZINC000000055156 168566133 /nfs/dbraw/zinc/56/61/33/168566133.db2.gz QJFWQGGTNDNSPI-UHFFFAOYSA-N 0 0 206.245 1.524 50 0 BDAARN Cc1ccc(NC(=O)Cn2ccnc2)cc1F ZINC000010809406 347203611 /nfs/dbraw/zinc/20/36/11/347203611.db2.gz FCEFIPMKQPPFFS-UHFFFAOYSA-N 0 0 233.246 1.969 50 0 BDAARN C[C@@H](O)c1cccc(OCCC2OCCO2)c1 ZINC000120277638 347324231 /nfs/dbraw/zinc/32/42/31/347324231.db2.gz VRAILNKSAAQNNU-SNVBAGLBSA-N 0 0 238.283 1.882 50 0 BDAARN Cc1ccccc1-c1nn(CO)c(=S)n1C ZINC000012983228 179240272 /nfs/dbraw/zinc/24/02/72/179240272.db2.gz 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CCCC[C@@H]([NH3+])C(=O)N1CCO[C@@H](CCC)C1 ZINC000195554869 347639673 /nfs/dbraw/zinc/63/96/73/347639673.db2.gz VCSCHZWKMCYFOK-NWDGAFQWSA-N 0 0 242.363 1.531 50 0 BDAARN CO[C@H]1CCC[C@@H]1NC(=O)Nc1ccnn1C ZINC000195569170 347647256 /nfs/dbraw/zinc/64/72/56/347647256.db2.gz GXTSHGFZGLULQL-IUCAKERBSA-N 0 0 238.291 1.109 50 0 BDAARN Cc1ccccc1Nc1[nH]c(=O)nnc1C ZINC000003947158 179308237 /nfs/dbraw/zinc/30/82/37/179308237.db2.gz LUROHZJTNPQXGA-UHFFFAOYSA-N 0 0 216.244 1.525 50 0 BDAARN c1[nH]nc(N2CCOCC2)c1-c1ccccc1 ZINC000196368527 347869651 /nfs/dbraw/zinc/86/96/51/347869651.db2.gz MEKFBQHXENGBLF-UHFFFAOYSA-N 0 0 229.283 1.913 50 0 BDAARN Cc1ccccc1SCC(=O)Nn1cnnc1 ZINC000067871483 179315080 /nfs/dbraw/zinc/31/50/80/179315080.db2.gz ADCWYSCBCXDJKP-UHFFFAOYSA-N 0 0 248.311 1.449 50 0 BDAARN CCc1c(Cl)nc2cc(OC)ccn2c1=O ZINC000725243874 537993864 /nfs/dbraw/zinc/99/38/64/537993864.db2.gz ARUVWCGVSAXDOI-UHFFFAOYSA-N 0 0 238.674 1.919 50 0 BDAARN Cc1ccccc1OCc1nncn1C ZINC000040545867 179312791 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1.631 50 0 BDAARN CC[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C1CCC1 ZINC000066646077 364370428 /nfs/dbraw/zinc/37/04/28/364370428.db2.gz BVKHLXRVODHKMQ-UWVGGRQHSA-N 0 0 240.347 1.548 50 0 BDAARN CN(C)N=c1sc2ccccc2n1C ZINC000252671157 364791554 /nfs/dbraw/zinc/79/15/54/364791554.db2.gz MWCNBDHTHOSFLG-UHFFFAOYSA-N 0 0 207.302 1.617 50 0 BDAARN [NH3+]CCC[P@](=O)([O-])CCc1ccccc1 ZINC000020029232 181386071 /nfs/dbraw/zinc/38/60/71/181386071.db2.gz APWTWYYAXGNAQG-UHFFFAOYSA-N 0 0 227.244 1.848 50 0 BDAARN CNC(=O)c1cccnc1N[C@@H]1C=CCCC1 ZINC000089392105 541469197 /nfs/dbraw/zinc/46/91/97/541469197.db2.gz QSOBTSXCQAYRTN-SNVBAGLBSA-N 0 0 231.299 1.962 50 0 BDAARN O=C([O-])[C@@H]1C[C@@H](Oc2cccc(Cl)c2)C[NH2+]1 ZINC000088323898 368337133 /nfs/dbraw/zinc/33/71/33/368337133.db2.gz LUANXJIOUGKVRZ-ZJUUUORDSA-N 0 0 241.674 1.534 50 0 BDAARN O=C([O-])[C@H]1C[C@H](Oc2cccc(Cl)c2)C[NH2+]1 ZINC000113579065 368341451 /nfs/dbraw/zinc/34/14/51/368341451.db2.gz LUANXJIOUGKVRZ-VHSXEESVSA-N 0 0 241.674 1.534 50 0 BDAARN COC(=O)c1cccn(-c2ccccc2)c1=O ZINC000115314933 368387181 /nfs/dbraw/zinc/38/71/81/368387181.db2.gz XMYPFXMZSPVINW-UHFFFAOYSA-N 0 0 229.235 1.624 50 0 BDAARN COC(=O)c1cc(Cl)ccc1-n1cncn1 ZINC000222905050 368402839 /nfs/dbraw/zinc/40/28/39/368402839.db2.gz FBTLGXUCBGYJNZ-UHFFFAOYSA-N 0 0 237.646 1.707 50 0 BDAARN CC[C@H](NC(=O)c1cn[nH]n1)c1ccc(C)cn1 ZINC000584888891 369037386 /nfs/dbraw/zinc/03/73/86/369037386.db2.gz RVAMVYLZWNGLOU-VIFPVBQESA-N 0 0 245.286 1.389 50 0 BDAARN CN(CCn1ccnc1)C(=O)C1CC=CC1 ZINC000584890966 369038629 /nfs/dbraw/zinc/03/86/29/369038629.db2.gz MTOZVGTXAAFXNE-UHFFFAOYSA-N 0 0 219.288 1.308 50 0 BDAARN Cc1c(C(=O)N2CCC[C@H](O)CC2)ccn1C ZINC000584894361 369041218 /nfs/dbraw/zinc/04/12/18/369041218.db2.gz LHEXPLOVUVUDGS-NSHDSACASA-N 0 0 236.315 1.321 50 0 BDAARN Cc1n[nH]cc1CN(C)C(=O)C[C@H]1CCOC1 ZINC000584895967 369043675 /nfs/dbraw/zinc/04/36/75/369043675.db2.gz SRWNYRLQSJTTGB-SNVBAGLBSA-N 0 0 237.303 1.103 50 0 BDAARN [NH3+]C[C@H](C(=O)[O-])c1ccc(Br)cc1 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/nfs/dbraw/zinc/95/97/17/383959717.db2.gz DARUDUUNWAUJBV-UHFFFAOYSA-N 0 0 205.265 1.251 50 0 BDAARN CCOC(=O)C(=O)CCc1ccccc1 ZINC000002384874 383961636 /nfs/dbraw/zinc/96/16/36/383961636.db2.gz STPXIOGYOLJXMZ-UHFFFAOYSA-N 0 0 206.241 1.751 50 0 BDAARN COC(=O)CSc1ncc(Cl)cn1 ZINC000089400950 383963577 /nfs/dbraw/zinc/96/35/77/383963577.db2.gz KJBNQUCUIDDQIU-UHFFFAOYSA-N 0 0 218.665 1.395 50 0 BDAARN O=C1Nc2c(cccc2C(F)(F)F)C1=O ZINC000002487385 383965613 /nfs/dbraw/zinc/96/56/13/383965613.db2.gz MXLDJTXXAYVWDF-UHFFFAOYSA-N 0 0 215.130 1.840 50 0 in-vivo BDAARN [NH3+][C@H](CC(=O)[O-])c1cc(F)cc(F)c1 ZINC000002504829 383967574 /nfs/dbraw/zinc/96/75/74/383967574.db2.gz OYIOVKBLAKVZEC-MRVPVSSYSA-N 0 0 201.172 1.439 50 0 BDAARN Nc1nccc(N2C[C@H]3[C@@H](C2)C2CCC3CC2)n1 ZINC000072172613 384015862 /nfs/dbraw/zinc/01/58/62/384015862.db2.gz AWPZVDXEWQQCFC-CAODYFQJSA-N 0 0 244.342 1.931 50 0 BDAARN Cc1ccc(S(N)(=O)=O)c(Cl)c1 ZINC000022210703 384021083 /nfs/dbraw/zinc/02/10/83/384021083.db2.gz 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384079827 /nfs/dbraw/zinc/07/98/27/384079827.db2.gz FNFWFAVDUMMRJN-UHFFFAOYSA-N 0 0 202.213 1.659 50 0 BDAARN O=C([C@H]1CC1(F)F)N1CCc2ccncc21 ZINC000294929412 384095876 /nfs/dbraw/zinc/09/58/76/384095876.db2.gz HGHOVGUXFYGIPB-MRVPVSSYSA-N 0 0 224.210 1.626 50 0 BDAARN Oc1ccc([C@@H]2CN3CCSC3=N2)cc1 ZINC000038867632 384097723 /nfs/dbraw/zinc/09/77/23/384097723.db2.gz QBEDXUHDXKEDES-JTQLQIEISA-N 0 0 220.297 1.852 50 0 BDAARN COC(=O)c1cccc(Cn2cncn2)c1 ZINC000005177703 384103144 /nfs/dbraw/zinc/10/31/44/384103144.db2.gz VVXFDHSFRDDURK-UHFFFAOYSA-N 0 0 217.228 1.113 50 0 BDAARN [NH3+]C[C@H](c1ccc2c(c1)OCO2)N1CCCC1 ZINC000039174831 384108318 /nfs/dbraw/zinc/10/83/18/384108318.db2.gz DVKWIWXLYIWZOT-LLVKDONJSA-N 0 0 234.299 1.511 50 0 BDAARN Cc1ccc(S[C@@H](C)C(=O)NC(N)=O)cc1 ZINC000011400361 384108348 /nfs/dbraw/zinc/10/83/48/384108348.db2.gz HVSLFDJWVOBGHB-QMMMGPOBSA-N 0 0 238.312 1.671 50 0 BDAARN CO[C@H](C)c1nc(Cn2ccnn2)cs1 ZINC000128035508 384109263 /nfs/dbraw/zinc/10/92/63/384109263.db2.gz 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COC(=O)[C@H](C)N(Cc1cccnc1)C1CC1 ZINC000071910289 384159223 /nfs/dbraw/zinc/15/92/23/384159223.db2.gz HHEOSIPUZUMOQV-JTQLQIEISA-N 0 0 234.299 1.608 50 0 BDAARN Nc1cc(C[C@H]2COc3ccccc3C2)ncn1 ZINC000092019386 384159390 /nfs/dbraw/zinc/15/93/90/384159390.db2.gz MVHDDYNOFSJPCR-JTQLQIEISA-N 0 0 241.294 1.853 50 0 BDAARN COc1ccc(OC)c(N2CCCNC2=O)c1 ZINC000116944672 384161085 /nfs/dbraw/zinc/16/10/85/384161085.db2.gz YJZYJZNNLWLLOA-UHFFFAOYSA-N 0 0 236.271 1.624 50 0 BDAARN C[C@@H](NC(=O)Cc1ccccc1)[C@H]1CCCO1 ZINC000006700162 384162520 /nfs/dbraw/zinc/16/25/20/384162520.db2.gz AVSMEBRTAXMLQK-DGCLKSJQSA-N 0 0 233.311 1.913 50 0 BDAARN COC(=O)c1cc(-c2cccn2C)[nH]n1 ZINC000006700584 384163206 /nfs/dbraw/zinc/16/32/06/384163206.db2.gz NBOSDYDTJRQZMC-UHFFFAOYSA-N 0 0 205.217 1.202 50 0 BDAARN C[C@H](NC(=O)c1ccccc1)[C@@H]1CCCO1 ZINC000006729586 384165775 /nfs/dbraw/zinc/16/57/75/384165775.db2.gz YASBDOYYGZEVOL-JQWIXIFHSA-N 0 0 219.284 1.984 50 0 BDAARN CC(C)CN1C(=O)c2ccccc2C(=O)C1=O ZINC000071773860 384177494 /nfs/dbraw/zinc/17/74/94/384177494.db2.gz VHLZULGGRMFJCC-UHFFFAOYSA-N 0 0 231.251 1.508 50 0 BDAARN CC1(C)OC[C@@H](C2=C[C@H]3OC(C)(C)O[C@H]3O2)O1 ZINC000071773969 384177740 /nfs/dbraw/zinc/17/77/40/384177740.db2.gz WOCMGMMZCJVMDH-KXUCPTDWSA-N 0 0 242.271 1.530 50 0 BDAARN Cn1ncnc1SCc1ccc(C(N)=O)cc1 ZINC000097375914 384182584 /nfs/dbraw/zinc/18/25/84/384182584.db2.gz HPFMENUFFMMYIJ-UHFFFAOYSA-N 0 0 248.311 1.206 50 0 BDAARN COC(=O)c1cc2c(ccc(OC)c2OC)n1C ZINC000008417065 384201138 /nfs/dbraw/zinc/20/11/38/384201138.db2.gz NDVOBVBQUFGGSI-UHFFFAOYSA-N 0 0 249.266 1.982 50 0 BDAARN CC(=O)n1c2ccccc2n2ncnc21 ZINC000004727471 384201570 /nfs/dbraw/zinc/20/15/70/384201570.db2.gz MEEYTNSGVMMEEJ-UHFFFAOYSA-N 0 0 200.201 1.344 50 0 BDAARN CCc1ccc(CNc2nncn2C)o1 ZINC000097379306 384187952 /nfs/dbraw/zinc/18/79/52/384187952.db2.gz ZKCJPLMMECFSMY-UHFFFAOYSA-N 0 0 206.249 1.583 50 0 BDAARN CCO[C@H]1CCCN(CC(=O)NCC(C)C)C1 ZINC000071915716 384190615 /nfs/dbraw/zinc/19/06/15/384190615.db2.gz 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c1ccc(Sc2ccc3nnnn3n2)cc1 ZINC000002539025 384270776 /nfs/dbraw/zinc/27/07/76/384270776.db2.gz RILMRQUAERLOOR-UHFFFAOYSA-N 0 0 229.268 1.671 50 0 BDAARN Nc1nnc(COc2cccc(F)c2)o1 ZINC000043830224 384304196 /nfs/dbraw/zinc/30/41/96/384304196.db2.gz ZHZSQDHEOWOOJR-UHFFFAOYSA-N 0 0 209.180 1.370 50 0 BDAARN COC(=O)c1ccc2c(=O)cc[nH]c2c1Cl ZINC000044138600 384316745 /nfs/dbraw/zinc/31/67/45/384316745.db2.gz UERUOGNUVCRUFR-UHFFFAOYSA-N 0 0 237.642 1.968 50 0 BDAARN CC(C)=CC(=O)O[C@@H](C)C(=O)Nc1ncccn1 ZINC000011240050 384318911 /nfs/dbraw/zinc/31/89/11/384318911.db2.gz DQNPVTHBXWLNIX-VIFPVBQESA-N 0 0 249.270 1.313 50 0 BDAARN C/C=C/C(=O)NC[C@H]1Cc2cc(OC)ccc2O1 ZINC000022312056 384280811 /nfs/dbraw/zinc/28/08/11/384280811.db2.gz ZYRJBLFPRSUZET-AAOUONPWSA-N 0 0 247.294 1.691 50 0 BDAARN CCCCC[C@H](C)NC(=O)c1cn[nH]c(=O)c1 ZINC000408522485 384287040 /nfs/dbraw/zinc/28/70/40/384287040.db2.gz AAVFQFWAFIEQSR-VIFPVBQESA-N 0 0 237.303 1.881 50 0 BDAARN CC1(CON=C(N)CN2CCOCC2)CCC1 ZINC000408525110 384291022 /nfs/dbraw/zinc/29/10/22/384291022.db2.gz LFEZERDUKNSAAE-UHFFFAOYSA-N 0 0 241.335 1.007 50 0 BDAARN Cn1cccc1C(=O)OC[C@@H]1COC(C)(C)O1 ZINC000097032130 384292626 /nfs/dbraw/zinc/29/26/26/384292626.db2.gz WSXQRPFKNJDAAZ-SECBINFHSA-N 0 0 239.271 1.333 50 0 BDAARN COC(=O)Cc1nc2ccccc2oc1=O ZINC000100282202 384294710 /nfs/dbraw/zinc/29/47/10/384294710.db2.gz HYUHHJZPKDHFRH-VURMDHGXSA-N 0 0 219.196 1.074 50 0 BDAARN O=C1NCC[C@@H]1Nc1cc(Cl)ccc1F ZINC000179039059 384298963 /nfs/dbraw/zinc/29/89/63/384298963.db2.gz QPTUCRJMQWAVTK-QMMMGPOBSA-N 0 0 228.654 1.780 50 0 BDAARN COC(=O)c1cc(CNc2nc(C)no2)c[nH]1 ZINC000097045262 384303048 /nfs/dbraw/zinc/30/30/48/384303048.db2.gz VATGRFGZBCBTHC-UHFFFAOYSA-N 0 0 236.231 1.105 50 0 BDAARN CCCCCS(=O)(=O)NCc1ncc(C)o1 ZINC000097046164 384303681 /nfs/dbraw/zinc/30/36/81/384303681.db2.gz OIXJJXZFWKVQNR-UHFFFAOYSA-N 0 0 246.332 1.593 50 0 BDAARN C[C@@H](NC(=O)c1ccc[nH]c1=O)c1cccs1 ZINC000012911752 384341415 /nfs/dbraw/zinc/34/14/15/384341415.db2.gz 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/nfs/dbraw/zinc/00/99/41/179009941.db2.gz SDNZPZGVRAMAKW-LLVKDONJSA-N 0 0 219.284 1.856 50 0 BDAARN Cc1cccc(C(=O)NCc2cccnc2)n1 ZINC000024427357 179019311 /nfs/dbraw/zinc/01/93/11/179019311.db2.gz KXVRYLFPIJBQHJ-UHFFFAOYSA-N 0 0 227.267 1.715 50 0 BDAARN C[C@H](Sc1ncc[nH]1)C(=O)N1CCCC1 ZINC000078931938 537967025 /nfs/dbraw/zinc/96/70/25/537967025.db2.gz NLEWQPRBEARQTP-QMMMGPOBSA-N 0 0 225.317 1.513 50 0 BDAARN Cc1cccc(C)c1NC(=O)CN1CCCC1=O ZINC000000003788 179041131 /nfs/dbraw/zinc/04/11/31/179041131.db2.gz NGHTXZCKLWZPGK-UHFFFAOYSA-N 0 0 246.310 1.864 50 0 world BDAARN CCCC(=O)NCc1ccnc(-n2cccn2)c1 ZINC000040081221 168552651 /nfs/dbraw/zinc/55/26/51/168552651.db2.gz MZCSDJDRYYWXCX-UHFFFAOYSA-N 0 0 244.298 1.684 50 0 BDAARN Cc1cccc(C2(C(=O)N[C@H](C)C(N)=O)CC2)c1 ZINC000052986646 179050269 /nfs/dbraw/zinc/05/02/69/179050269.db2.gz APGPEJJGDJCYOU-SNVBAGLBSA-N 0 0 246.310 1.017 50 0 BDAARN CSc1cccc(N2C(=O)C=CC2=O)c1 ZINC000000097221 346403737 /nfs/dbraw/zinc/40/37/37/346403737.db2.gz 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Cc1cccc(NC(=O)CN2CCOCC2)c1 ZINC000020387484 179128460 /nfs/dbraw/zinc/12/84/60/179128460.db2.gz FBGVFYLARIGOJS-UHFFFAOYSA-N 0 0 234.299 1.266 50 0 BDAARN CCCCOC[C@@H](O)C[S@@](=O)CCCC ZINC000005951550 346633667 /nfs/dbraw/zinc/63/36/67/346633667.db2.gz LCJUJUKBZGNUER-IAQYHMDHSA-N 0 0 236.377 1.713 50 0 BDAARN Cc1cccc(O)c1NC(=O)c1ccon1 ZINC000097048556 179162156 /nfs/dbraw/zinc/16/21/56/179162156.db2.gz NSGVJGOSTDVZLA-UHFFFAOYSA-N 0 0 218.212 1.941 50 0 BDAARN CCCC(=O)Nc1cccc(C(N)=O)c1 ZINC000003040748 168565280 /nfs/dbraw/zinc/56/52/80/168565280.db2.gz DZYCSRMTMDCDGB-UHFFFAOYSA-N 0 0 206.245 1.524 50 0 BDAARN CCN1C(=O)C(=Cc2ccc(C)o2)NC1=S ZINC000000578596 347121385 /nfs/dbraw/zinc/12/13/85/347121385.db2.gz HCCYRMQPLZEWTM-TWGQIWQCSA-N 0 0 236.296 1.666 50 0 BDAARN CCc1cc(C(=O)N2CCN(C)CC2)cs1 ZINC000016602293 347196067 /nfs/dbraw/zinc/19/60/67/347196067.db2.gz LRQVEJDMKDFTIY-UHFFFAOYSA-N 0 0 238.356 1.698 50 0 BDAARN CNC(=O)c1ccc(OC[C@H]2CCCO2)cc1 ZINC000013619349 362794757 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/nfs/dbraw/zinc/24/87/91/179248791.db2.gz AHSDNQPGOFMAQJ-UHFFFAOYSA-N 0 0 241.294 1.848 50 0 BDAARN Cc1ccccc1C(=O)NC1=NC(=O)[C@@H](C)S1 ZINC000009317644 179249798 /nfs/dbraw/zinc/24/97/98/179249798.db2.gz ZECZJVHQDCBWEZ-MRVPVSSYSA-N 0 0 248.307 1.743 50 0 BDAARN NNc1nc2ccccc2c(=O)n1C1CC1 ZINC000020329238 347517372 /nfs/dbraw/zinc/51/73/72/347517372.db2.gz ITYMIOCACQKJQA-UHFFFAOYSA-N 0 0 216.244 1.017 50 0 BDAARN Cc1ccccc1C(=O)N[C@H]1CCCCNC1=O ZINC000040521339 179252612 /nfs/dbraw/zinc/25/26/12/179252612.db2.gz AIOVVOAXKXHCRW-LBPRGKRZSA-N 0 0 246.310 1.394 50 0 BDAARN CNC(=O)CN1CCC[C@@H](C(F)(F)F)C1 ZINC000194274326 347533400 /nfs/dbraw/zinc/53/34/00/347533400.db2.gz REQYDTMRYOHNFL-SSDOTTSWSA-N 0 0 224.226 1.007 50 0 BDAARN Cc1ccc(F)cc1CN1CCS(=O)CC1 ZINC000195553466 347641671 /nfs/dbraw/zinc/64/16/71/347641671.db2.gz RIIKGDYNFBFTDN-UHFFFAOYSA-N 0 0 241.331 1.698 50 0 BDAARN CCCc1nc(SCCC2OCCO2)n[nH]1 ZINC000195565859 347646415 /nfs/dbraw/zinc/64/64/15/347646415.db2.gz 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Cc1ccccc1NC(=O)c1ccc(=O)[nH]n1 ZINC000005251622 179302990 /nfs/dbraw/zinc/30/29/90/179302990.db2.gz SHOJPGJAJPWJBN-UHFFFAOYSA-N 0 0 229.239 1.331 50 0 BDAARN Cc1ccccc1Nc1ncnc(N)n1 ZINC000000089418 179308267 /nfs/dbraw/zinc/30/82/67/179308267.db2.gz VPTQIRCDUIAJTD-UHFFFAOYSA-N 0 0 201.233 1.506 50 0 BDAARN CC(=O)N(C)c1ccc(Br)cn1 ZINC000079246880 192371991 /nfs/dbraw/zinc/37/19/91/192371991.db2.gz QKEOFUANYGHFDY-UHFFFAOYSA-N 0 0 229.077 1.827 50 0 BDAARN CCNS(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000037022054 348015361 /nfs/dbraw/zinc/01/53/61/348015361.db2.gz FMGFLJJTAJUIMD-UHFFFAOYSA-N 0 0 237.683 1.777 50 0 BDAARN Cc1ccccc1[C@H]1CCN(S(C)(=O)=O)C1 ZINC000095347323 179347457 /nfs/dbraw/zinc/34/74/57/179347457.db2.gz XMDYPVBFYBJLDJ-NSHDSACASA-N 0 0 239.340 1.744 50 0 BDAARN Cc1ccccc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000056958518 179349103 /nfs/dbraw/zinc/34/91/03/179349103.db2.gz PLUOWDZCCZMKBL-MNOVXSKESA-N 0 0 205.257 1.383 50 0 BDAARN CCN1CCN(C(=O)C[C@@H]2C=CCC2)CC1 ZINC000032747675 133745266 /nfs/dbraw/zinc/74/52/66/133745266.db2.gz FZFRMWHZUHZLNB-GFCCVEGCSA-N 0 0 222.332 1.507 50 0 BDAARN NC(=O)CN1CCc2ccc(F)c(F)c21 ZINC000334811080 133751690 /nfs/dbraw/zinc/75/16/90/133751690.db2.gz NVYOCEOXVDZTBU-UHFFFAOYSA-N 0 0 212.199 1.863 50 0 BDAARN Cc1ccnc(NC(=O)C2SCCS2)n1 ZINC000253418677 179435887 /nfs/dbraw/zinc/43/58/87/179435887.db2.gz IMVDTZKEUZTFQG-UHFFFAOYSA-N 0 0 241.341 1.530 50 0 BDAARN Cc1ccsc1CNc1nnnn1C ZINC000016527361 179550752 /nfs/dbraw/zinc/55/07/52/179550752.db2.gz DXXJTCDFKHJVBB-UHFFFAOYSA-N 0 0 209.278 1.192 50 0 BDAARN Cc1cnc(C(=O)NCCc2ccncc2)cn1 ZINC000044442846 179575251 /nfs/dbraw/zinc/57/52/51/179575251.db2.gz AXSCUQQTTZVTPF-UHFFFAOYSA-N 0 0 242.282 1.153 50 0 BDAARN CCOC(=O)[C@@H]1C[C@H]1O[C@H]1CCCCO1 ZINC000299805567 538030607 /nfs/dbraw/zinc/03/06/07/538030607.db2.gz VELXZWJQALABFK-BBBLOLIVSA-N 0 0 214.261 1.481 50 0 BDAARN Cc1csc(CNC(=O)c2ccco2)n1 ZINC000021482244 179775865 /nfs/dbraw/zinc/77/58/65/179775865.db2.gz AFIJDGNOXYXSMM-UHFFFAOYSA-N 0 0 222.269 1.975 50 0 BDAARN Cc1nc(C(F)(F)F)c(C(N)=O)s1 ZINC000001400160 179896678 /nfs/dbraw/zinc/89/66/78/179896678.db2.gz HTIHRJDIZSTSGF-UHFFFAOYSA-N 0 0 210.180 1.569 50 0 BDAARN Cc1nc(C(=O)NCc2ccccc2)co1 ZINC000022606287 179886246 /nfs/dbraw/zinc/88/62/46/179886246.db2.gz WAYUAGMCWXGNSU-UHFFFAOYSA-N 0 0 216.240 1.913 50 0 BDAARN Cc1nc(C)c(C(=O)NC[C@H]2CCCO2)s1 ZINC000048355658 179902913 /nfs/dbraw/zinc/90/29/13/179902913.db2.gz OWKMVBUKGOKPBI-SECBINFHSA-N 0 0 240.328 1.669 50 0 BDAARN CCOc1ccccc1N[C@H](C)C(N)=O ZINC000007057003 350038580 /nfs/dbraw/zinc/03/85/80/350038580.db2.gz HSFVSFJWISEIQN-MRVPVSSYSA-N 0 0 208.261 1.371 50 0 BDAARN Cc1cccc([C@@H](C)S(=O)(=O)CCO)c1 ZINC000084210671 191007735 /nfs/dbraw/zinc/00/77/35/191007735.db2.gz ZAWDEAJYRLGNDU-SNVBAGLBSA-N 0 0 228.313 1.463 50 0 BDAARN Cc1nc(NC(=O)C=Cc2ccc(F)cc2)n[nH]1 ZINC000069563444 180005297 /nfs/dbraw/zinc/00/52/97/180005297.db2.gz AVBWWSBTBXSYDB-QPJJXVBHSA-N 0 0 246.245 1.904 50 0 BDAARN Cc1nc(NC(=O)N2CCC(F)CC2)nn1C 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0 BDAARN Cc1c(N)cccc1-c1nnc2n1CCC2 ZINC000032936438 538951100 /nfs/dbraw/zinc/95/11/00/538951100.db2.gz QUNWOWFTXZDCNS-UHFFFAOYSA-N 0 0 214.272 1.782 50 0 BDAARN CC(=O)NCCC(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000033023839 538951332 /nfs/dbraw/zinc/95/13/32/538951332.db2.gz INUWMVPXHCXUOD-AOOOYVTPSA-N 0 0 226.320 1.017 50 0 BDAARN Cc1ccc(C(=O)N2CCC(O)CC2)c(C)c1 ZINC000032732151 178384543 /nfs/dbraw/zinc/38/45/43/178384543.db2.gz ANSFKZUZXSPRHD-UHFFFAOYSA-N 0 0 233.311 1.900 50 0 BDAARN Cc1n[nH]c2c1[C@H](c1cccnc1)N(C)C2=O ZINC000006747797 398269469 /nfs/dbraw/zinc/26/94/69/398269469.db2.gz VSVDSYIZPWUUPC-NSHDSACASA-N 0 0 228.255 1.288 50 0 BDAARN Cc1ccc(C(=O)N2CCOC[C@@H]2C)cc1 ZINC000040634003 178393924 /nfs/dbraw/zinc/39/39/24/178393924.db2.gz RAINMMCNPYMNRN-NSHDSACASA-N 0 0 219.284 1.856 50 0 BDAARN Cc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cn1 ZINC000032901347 178398551 /nfs/dbraw/zinc/39/85/51/178398551.db2.gz QYAPEUULXDINSE-GHMZBOCLSA-N 0 0 234.299 1.639 50 0 BDAARN Cc1ccc(=O)n(Cc2ccccc2F)n1 ZINC000067746567 349592853 /nfs/dbraw/zinc/59/28/53/349592853.db2.gz CQPZXOTUTMVYEW-UHFFFAOYSA-N 0 0 218.231 1.739 50 0 BDAARN Nc1nc(N)nc(-c2ccc(Cl)cc2)n1 ZINC000000073329 342672785 /nfs/dbraw/zinc/67/27/85/342672785.db2.gz ZHMAVICRSKFCFD-UHFFFAOYSA-N 0 0 221.651 1.356 50 0 BDAARN CCCc1nc(N)ncc1C(=O)OCC ZINC000000082237 342673441 /nfs/dbraw/zinc/67/34/41/342673441.db2.gz QYDLUXLMZMKADP-UHFFFAOYSA-N 0 0 209.249 1.188 50 0 BDAARN CC1(C)CO[C@@](O)(C(F)(F)F)CC1=O ZINC000000082200 342673564 /nfs/dbraw/zinc/67/35/64/342673564.db2.gz MFAVICJVOGMJEP-SSDOTTSWSA-N 0 0 212.167 1.253 50 0 BDAARN O=C1CCC(=O)N1c1ccc(Cl)cc1 ZINC000000101423 342674247 /nfs/dbraw/zinc/67/42/47/342674247.db2.gz MQCXNSWYTPALRY-UHFFFAOYSA-N 0 0 209.632 1.993 50 0 BDAARN Cc1cc(C)n(-c2ccc(Cl)nn2)n1 ZINC000000125743 342675722 /nfs/dbraw/zinc/67/57/22/342675722.db2.gz OVXSFTFBSBIDMM-UHFFFAOYSA-N 0 0 208.652 1.933 50 0 BDAARN O=C1NC(=O)[C@@]2(CCCc3ccccc32)N1 ZINC000000124610 342675726 /nfs/dbraw/zinc/67/57/26/342675726.db2.gz OZYWLMZRNIFQPM-LBPRGKRZSA-N 0 0 216.240 1.058 50 0 BDAARN [NH3+][C@@H](Cc1ccc2ccccc2c1)C(=O)[O-] ZINC000000128256 342676015 /nfs/dbraw/zinc/67/60/15/342676015.db2.gz JPZXHKDZASGCLU-LBPRGKRZSA-N 0 0 215.252 1.794 50 0 in-vivo BDAARN CC(=O)c1c(C)nc(C)nc1NC(=O)C(C)C ZINC000000135605 342676474 /nfs/dbraw/zinc/67/64/74/342676474.db2.gz GODJAZQSSWKXQK-UHFFFAOYSA-N 0 0 235.287 1.891 50 0 BDAARN NOCc1ccccc1Br ZINC000000167850 342678957 /nfs/dbraw/zinc/67/89/57/342678957.db2.gz NAROWIGYQNQXHL-UHFFFAOYSA-N 0 0 202.051 1.839 50 0 BDAARN CCCn1c(=O)ccn(-c2ccccc2C)c1=O ZINC000000171214 342679141 /nfs/dbraw/zinc/67/91/41/342679141.db2.gz JEETXYMDQKCQRO-UHFFFAOYSA-N 0 0 244.294 1.718 50 0 BDAARN O=C1CCN(Cc2ccccc2)C(=O)N1 ZINC000000196910 342679682 /nfs/dbraw/zinc/67/96/82/342679682.db2.gz RAGSBUDIXSABRI-UHFFFAOYSA-N 0 0 204.229 1.129 50 0 BDAARN COc1cc(-c2ccccc2O)ncn1 ZINC000000209735 342680384 /nfs/dbraw/zinc/68/03/84/342680384.db2.gz PSYHDLXCTLOFBM-UHFFFAOYSA-N 0 0 202.213 1.858 50 0 BDAARN CN1C(=S)N=NC1COc1ccccc1 ZINC000000257104 342681358 /nfs/dbraw/zinc/68/13/58/342681358.db2.gz ILRFPLXLFVASAY-UHFFFAOYSA-N 0 0 221.285 1.683 50 0 BDAARN COc1ccccc1NC(=O)CC(C)=O ZINC000000296041 342682507 /nfs/dbraw/zinc/68/25/07/342682507.db2.gz KYYRTDXOHQYZPO-UHFFFAOYSA-N 0 0 207.229 1.613 50 0 BDAARN COC[C@H](C)NC(=O)Cc1ccc(F)cc1 ZINC000000302796 342682862 /nfs/dbraw/zinc/68/28/62/342682862.db2.gz SQPNZKVWSMZYHW-VIFPVBQESA-N 0 0 225.263 1.519 50 0 BDAARN CC(=O)Nc1cccc(-n2[nH]c(C)cc2=O)c1 ZINC000000336658 342683774 /nfs/dbraw/zinc/68/37/74/342683774.db2.gz JMRLMJRABIBXDY-UHFFFAOYSA-N 0 0 231.255 1.758 50 0 BDAARN Nc1ccccc1C(=O)NCc1ccco1 ZINC000000371097 342685197 /nfs/dbraw/zinc/68/51/97/342685197.db2.gz RUHBCAVHAVRLGK-UHFFFAOYSA-N 0 0 216.240 1.792 50 0 BDAARN Cn1c2ccc(Br)cc2oc1=O ZINC000000374860 342685397 /nfs/dbraw/zinc/68/53/97/342685397.db2.gz OASANCDKMGODJO-UHFFFAOYSA-N 0 0 228.045 1.894 50 0 BDAARN CCOc1ccc(NC(=O)COC)cc1 ZINC000000383593 342685623 /nfs/dbraw/zinc/68/56/23/342685623.db2.gz WBSNYOGRLKPLGO-UHFFFAOYSA-N 0 0 209.245 1.670 50 0 BDAARN COC(=O)N(C)c1ccc(S(C)(=O)=O)cc1 ZINC000000392379 342686003 /nfs/dbraw/zinc/68/60/03/342686003.db2.gz MNDMMPJRWZBLIN-UHFFFAOYSA-N 0 0 243.284 1.293 50 0 BDAARN CC1(C)C(=O)C(C)(C)C(=O)C(C)(C)C1=O ZINC000000397128 342686372 /nfs/dbraw/zinc/68/63/72/342686372.db2.gz DXLKLICKNIROHG-UHFFFAOYSA-N 0 0 210.273 1.786 50 0 BDAARN Cc1cc(C)c(S(=O)(=O)N(C)C)c(C)c1 ZINC000000029070 342669936 /nfs/dbraw/zinc/66/99/36/342669936.db2.gz PAERECHZKZQCJG-UHFFFAOYSA-N 0 0 227.329 1.862 50 0 BDAARN COC[C@@H]1CCCN1C(=O)c1ccccc1OC ZINC000000039228 342670677 /nfs/dbraw/zinc/67/06/77/342670677.db2.gz CECTWDBFDAJIEO-NSHDSACASA-N 0 0 249.310 1.946 50 0 biogenic BDAARN Cc1cc2n(n1)-c1cc(C)nn1-c1cc(C)nn1-2 ZINC000000062409 342672408 /nfs/dbraw/zinc/67/24/08/342672408.db2.gz RRVYKTOCIBSWQN-UHFFFAOYSA-N 0 0 240.270 1.482 50 0 BDAARN CC(C)c1ccc(NNC(N)=S)cc1 ZINC000000069523 342672730 /nfs/dbraw/zinc/67/27/30/342672730.db2.gz WMZZGZCEQIBEND-UHFFFAOYSA-N 0 0 209.318 1.970 50 0 BDAARN O=C1CNC(=S)N1c1nc2ccccc2s1 ZINC000000549786 342690233 /nfs/dbraw/zinc/69/02/33/342690233.db2.gz FKMKLSCQOTYBTC-UHFFFAOYSA-N 0 0 249.320 1.517 50 0 BDAARN COC(=O)Cc1cc(=O)oc2c(C)c(O)ccc12 ZINC000001237926 342698595 /nfs/dbraw/zinc/69/85/95/342698595.db2.gz WMUYFTOUXUEMBV-UHFFFAOYSA-N 0 0 248.234 1.523 50 0 BDAARN Cc1ccc2oc(N)c(C=O)c(=O)c2c1 ZINC000001390924 342699756 /nfs/dbraw/zinc/69/97/56/342699756.db2.gz ZUOLPKRXZRWAFV-UHFFFAOYSA-N 0 0 203.197 1.496 50 0 biogenic,in-vitro BDAARN CN(N)c1snnc1-c1ccccc1 ZINC000001400929 342700060 /nfs/dbraw/zinc/70/00/60/342700060.db2.gz YLSDTESWTKFQHH-UHFFFAOYSA-N 0 0 206.274 1.515 50 0 BDAARN C[C@@]1(CO)COC(COc2ccccc2)=N1 ZINC000001431548 342700611 /nfs/dbraw/zinc/70/06/11/342700611.db2.gz ZCMJTBAWOCMVFW-GFCCVEGCSA-N 0 0 221.256 1.245 50 0 BDAARN COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000001436156 342700904 /nfs/dbraw/zinc/70/09/04/342700904.db2.gz LIWFYAVKYUQMRE-MRVPVSSYSA-N 0 0 229.276 1.416 50 0 BDAARN COC(=O)C(Cc1ccccc1)C(=O)OC ZINC000002379988 342719356 /nfs/dbraw/zinc/71/93/56/342719356.db2.gz ZMYJSOIMFGAQRQ-UHFFFAOYSA-N 0 0 222.240 1.191 50 0 BDAARN CCCC(C(=O)OCC)C(=O)OCC ZINC000001684601 342708881 /nfs/dbraw/zinc/70/88/81/342708881.db2.gz GRRSDGHTSMJICM-UHFFFAOYSA-N 0 0 202.250 1.529 50 0 in-vitro BDAARN CCCCCCOCCOC(=O)[C@@H](C)O ZINC000001688342 342709215 /nfs/dbraw/zinc/70/92/15/342709215.db2.gz GMAUZOLSDRHJCU-SNVBAGLBSA-N 0 0 218.293 1.507 50 0 BDAARN Cc1ccc2c(c1Br)C(=O)C(=O)N2 ZINC000001807044 342712722 /nfs/dbraw/zinc/71/27/22/342712722.db2.gz DKAVQCARZCYRIS-UHFFFAOYSA-N 0 0 240.056 1.892 50 0 in-vitro BDAARN CCOc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000002045474 342715351 /nfs/dbraw/zinc/71/53/51/342715351.db2.gz RMYPEYHEPIZYDJ-SNVBAGLBSA-N 0 0 209.245 1.040 50 0 BDAARN [NH3+][C@@H](Cc1ccccc1C(F)(F)F)C(=O)[O-] ZINC000002169780 342716470 /nfs/dbraw/zinc/71/64/70/342716470.db2.gz IOABLDGLYOGEHY-QMMMGPOBSA-N 0 0 233.189 1.660 50 0 BDAARN Cc1cn(S(=O)(=O)c2ccccc2)cn1 ZINC000004032172 342741173 /nfs/dbraw/zinc/74/11/73/342741173.db2.gz DCKAJWKWLMCGBW-UHFFFAOYSA-N 0 0 222.269 1.429 50 0 BDAARN C[C@@H](O)[C@H]1C(=O)N2[C@@H]1CCOC21CCCCC1 ZINC000004114470 342742867 /nfs/dbraw/zinc/74/28/67/342742867.db2.gz DLBJAFKAZQRGJO-GMTAPVOTSA-N 0 0 239.315 1.275 50 0 BDAARN CCS(=O)(=O)Nc1ccc(Cl)cn1 ZINC000004169818 342743449 /nfs/dbraw/zinc/74/34/49/342743449.db2.gz GYUDXHYURHFPHV-UHFFFAOYSA-N 0 0 220.681 1.497 50 0 BDAARN Cc1ccc(N2C(=O)CNC2=S)cc1Cl ZINC000004205545 342743918 /nfs/dbraw/zinc/74/39/18/342743918.db2.gz TUHQNQOPQGYRCX-UHFFFAOYSA-N 0 0 240.715 1.870 50 0 BDAARN CCS(=O)(=O)c1ccc2oc(N)nc2c1 ZINC000004206189 342744333 /nfs/dbraw/zinc/74/43/33/342744333.db2.gz FUXAZMZRMRYBFX-UHFFFAOYSA-N 0 0 226.257 1.204 50 0 BDAARN Nc1ccc2[nH]cnc2c1Br ZINC000004240074 342745209 /nfs/dbraw/zinc/74/52/09/342745209.db2.gz CPLQDWOMOJUITO-UHFFFAOYSA-N 0 0 212.050 1.908 50 0 BDAARN Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2 ZINC000004371906 342747475 /nfs/dbraw/zinc/74/74/75/342747475.db2.gz TWGPRVZKUXCWRK-UHFFFAOYSA-N 0 0 232.161 1.619 50 0 BDAARN CCSc1nnnn1-c1cccnc1 ZINC000004414412 342747779 /nfs/dbraw/zinc/74/77/79/342747779.db2.gz XUZDSHHEMMPFLQ-UHFFFAOYSA-N 0 0 207.262 1.169 50 0 BDAARN Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CC1 ZINC000002492545 342721382 /nfs/dbraw/zinc/72/13/82/342721382.db2.gz MGJSSMIIYLETCX-UHFFFAOYSA-N 0 0 242.278 1.938 50 0 BDAARN COc1ccc(Br)c(CO)c1 ZINC000002509472 342721787 /nfs/dbraw/zinc/72/17/87/342721787.db2.gz NRDAKNCVXNJCGB-UHFFFAOYSA-N 0 0 217.062 1.950 50 0 BDAARN Cc1c(N=O)c(=O)n(-c2ccccc2)n1C ZINC000004578538 342749297 /nfs/dbraw/zinc/74/92/97/342749297.db2.gz IEODZSWSXNQPQL-UHFFFAOYSA-N 0 0 217.228 1.882 50 0 BDAARN NNc1cc(-c2ccccc2)nc2ncnn21 ZINC000002523234 342722436 /nfs/dbraw/zinc/72/24/36/342722436.db2.gz MTTZLDZVEVGLRQ-UHFFFAOYSA-N 0 0 226.243 1.077 50 0 BDAARN O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)[nH]1 ZINC000002538946 342723307 /nfs/dbraw/zinc/72/33/07/342723307.db2.gz HFXXQRPANOVMOY-UHFFFAOYSA-N 0 0 222.631 1.384 50 0 BDAARN O=c1[nH]c2ccc(OC(F)(F)F)cc2[nH]1 ZINC000002547620 342723837 /nfs/dbraw/zinc/72/38/37/342723837.db2.gz MTWMCTUKHLUSMN-UHFFFAOYSA-N 0 0 218.134 1.755 50 0 BDAARN COc1cc(CC(C)=O)cc(OC)c1OC ZINC000002558116 342724047 /nfs/dbraw/zinc/72/40/47/342724047.db2.gz WDNDMVGQGRDIBC-UHFFFAOYSA-N 0 0 224.256 1.844 50 0 BDAARN CC1(C)NN2C(=O)O[C@]3(C)CC[C@@H]1[C@@]23C ZINC000002573763 342725043 /nfs/dbraw/zinc/72/50/43/342725043.db2.gz WVBJXKMGVCVNFF-WHGOUJPWSA-N 0 0 210.277 1.663 50 0 BDAARN Fc1cc(I)ccn1 ZINC000002598036 342726029 /nfs/dbraw/zinc/72/60/29/342726029.db2.gz ADPRIAVYIGHFSO-UHFFFAOYSA-N 0 0 222.988 1.825 50 0 BDAARN O=C(c1ccc2c(c1)OCCO2)n1cccn1 ZINC000002781148 342727070 /nfs/dbraw/zinc/72/70/70/342727070.db2.gz WWWPOUUZAZDOKW-UHFFFAOYSA-N 0 0 230.223 1.343 50 0 BDAARN Cc1ccc(NC(=O)C(=O)NC2CC2)c(C)c1 ZINC000002815913 342727383 /nfs/dbraw/zinc/72/73/83/342727383.db2.gz RFQMTDKIIILXRH-UHFFFAOYSA-N 0 0 232.283 1.521 50 0 BDAARN Cc1cc2c(c(Br)c1)NC(=O)C2=O ZINC000002977810 342729064 /nfs/dbraw/zinc/72/90/64/342729064.db2.gz NPDJRIGMWAQKTQ-UHFFFAOYSA-N 0 0 240.056 1.892 50 0 in-vitro BDAARN CC[C@@H](C)NC(=O)C(=O)NCc1ccc(C)cc1 ZINC000002991992 342729180 /nfs/dbraw/zinc/72/91/80/342729180.db2.gz UDDNUXIVTPLNOF-LLVKDONJSA-N 0 0 248.326 1.526 50 0 BDAARN CC1(C)NC(=O)N(CNc2ccccc2)C1=O ZINC000003097233 342730266 /nfs/dbraw/zinc/73/02/66/342730266.db2.gz ZHLROACMRKIRCQ-UHFFFAOYSA-N 0 0 233.271 1.386 50 0 BDAARN COC(=O)CCc1ccc(OC)c(O)c1 ZINC000003132846 342730842 /nfs/dbraw/zinc/73/08/42/342730842.db2.gz DMHDKUFZHGVDCN-UHFFFAOYSA-N 0 0 210.229 1.506 50 0 in-vitro BDAARN Nc1n[nH]c(-c2ccccc2Br)n1 ZINC000003165383 342731227 /nfs/dbraw/zinc/73/12/27/342731227.db2.gz CXRHBUWCLZAXAC-UHFFFAOYSA-N 0 0 239.076 1.816 50 0 BDAARN CN(c1ccccc1)[C@H]1CCN(C(N)=O)C1 ZINC000003621141 342735286 /nfs/dbraw/zinc/73/52/86/342735286.db2.gz SUQQLZPSVUGFFH-NSHDSACASA-N 0 0 219.288 1.276 50 0 BDAARN [NH3+][C@@H](Cc1cccc(Cl)c1Cl)C(=O)[O-] ZINC000003679843 342736702 /nfs/dbraw/zinc/73/67/02/342736702.db2.gz NVDAAIHKUHFKOL-ZETCQYMHSA-N 0 0 234.082 1.948 50 0 BDAARN Cc1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000003865852 342738378 /nfs/dbraw/zinc/73/83/78/342738378.db2.gz OYIYNRJSSMVTOA-LLVKDONJSA-N 0 0 225.313 1.594 50 0 BDAARN Cn1ccnc1[C@@H](N)c1ccccc1F ZINC000003888571 342739134 /nfs/dbraw/zinc/73/91/34/342739134.db2.gz WUDDQHZJUTYQHJ-JTQLQIEISA-N 0 0 205.236 1.607 50 0 BDAARN CC(C)(C)CC(=O)NC1=NCCS1 ZINC000004802710 342752291 /nfs/dbraw/zinc/75/22/91/342752291.db2.gz LKOGWHZBGUBICX-UHFFFAOYSA-N 0 0 200.307 1.642 50 0 BDAARN CC[C@](C)(NS(C)(=O)=O)c1ccccc1 ZINC000004795260 342752324 /nfs/dbraw/zinc/75/23/24/342752324.db2.gz ZAFQEUBXHHFTRQ-NSHDSACASA-N 0 0 227.329 1.861 50 0 BDAARN CCC(CC)NC(=O)c1cccc(C(N)=O)c1 ZINC000023099390 168386019 /nfs/dbraw/zinc/38/60/19/168386019.db2.gz VMPZWEVFYREWIU-UHFFFAOYSA-N 0 0 234.299 1.704 50 0 BDAARN COC(=O)C1=C(C(=O)OC)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1 ZINC000005209595 342760167 /nfs/dbraw/zinc/76/01/67/342760167.db2.gz KGTYJEHMSCHIIN-OJOKCITNSA-N 0 0 234.251 1.081 50 0 BDAARN Cc1cc(=O)[nH]c(Nc2cccc(O)c2)n1 ZINC000005625864 342767501 /nfs/dbraw/zinc/76/75/01/342767501.db2.gz BTTNKEBBLIHCJG-UHFFFAOYSA-N 0 0 217.228 1.528 50 0 BDAARN Cc1cccc(CS(=O)(=O)c2nc[nH]n2)c1 ZINC000005730701 342769227 /nfs/dbraw/zinc/76/92/27/342769227.db2.gz OKDRHZLDFMZHOG-UHFFFAOYSA-N 0 0 237.284 1.087 50 0 BDAARN CCn1cc(OCCOC[C@H]2CCCO2)cn1 ZINC000170617995 361884169 /nfs/dbraw/zinc/88/41/69/361884169.db2.gz RIEIQMKIYWSAMP-LLVKDONJSA-N 0 0 240.303 1.477 50 0 BDAARN Cc1cc(C(=O)OCc2ccoc2C)n[nH]1 ZINC000071905085 342774001 /nfs/dbraw/zinc/77/40/01/342774001.db2.gz QIDZNXFOEOGQRR-UHFFFAOYSA-N 0 0 220.228 1.977 50 0 BDAARN CC[C@@H](C)C(=O)N[C@H](C)Cn1ccnc1 ZINC000042533421 342777317 /nfs/dbraw/zinc/77/73/17/342777317.db2.gz QELWLZUVOUEGIM-NXEZZACHSA-N 0 0 209.293 1.434 50 0 BDAARN CN1C(=S)N2CCCN2[C@@H]1c1ccccc1 ZINC000004693835 342750551 /nfs/dbraw/zinc/75/05/51/342750551.db2.gz 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Cc1ccc(Nc2nccc(=O)[nH]2)cc1 ZINC000000113440 342674964 /nfs/dbraw/zinc/67/49/64/342674964.db2.gz PBCQJLYNCKXHAX-UHFFFAOYSA-N 0 0 201.229 1.822 50 0 BDAARN [NH3+][C@@H](Cc1c(F)ccc(F)c1F)C(=O)[O-] ZINC000000113740 342675154 /nfs/dbraw/zinc/67/51/54/342675154.db2.gz DRQCAEOUDQSPEF-ZETCQYMHSA-N 0 0 219.162 1.058 50 0 BDAARN CC(C)(C)NC(=O)Cn1ccc(C(F)(F)F)n1 ZINC000000117301 342675366 /nfs/dbraw/zinc/67/53/66/342675366.db2.gz AVUIAWKBPKWLRA-UHFFFAOYSA-N 0 0 249.236 1.817 50 0 BDAARN CC(=O)Nc1ccc(NC(=O)c2ccco2)cn1 ZINC000000153559 342677424 /nfs/dbraw/zinc/67/74/24/342677424.db2.gz ANGQSZYUUZUOBI-UHFFFAOYSA-N 0 0 245.238 1.885 50 0 BDAARN c1csc(-c2ccn3cnnc3n2)c1 ZINC000000155488 342677822 /nfs/dbraw/zinc/67/78/22/342677822.db2.gz NSYIVXUELSMVMD-UHFFFAOYSA-N 0 0 202.242 1.853 50 0 BDAARN CSc1ncc(C2N=NC(=S)N2C)n1C ZINC000000168964 342679048 /nfs/dbraw/zinc/67/90/48/342679048.db2.gz BTZLGVJBHIOUAR-UHFFFAOYSA-N 0 0 241.345 1.226 50 0 BDAARN COC(=O)c1coc(=O)c2ccccc12 ZINC000000175997 342679128 /nfs/dbraw/zinc/67/91/28/342679128.db2.gz YCZBJTNKYCLBET-UHFFFAOYSA-N 0 0 204.181 1.580 50 0 BDAARN CCOc1ccc2[nH]c(C(=O)[O-])c(CC[NH3+])c2c1 ZINC000000186505 342679600 /nfs/dbraw/zinc/67/96/00/342679600.db2.gz PADHQPDKPCPQGV-UHFFFAOYSA-N 0 0 248.282 1.766 50 0 BDAARN Nc1ccccc1C(=O)NC[C@H]1CCCO1 ZINC000000280693 342682084 /nfs/dbraw/zinc/68/20/84/342682084.db2.gz GXJMUCRPBMVLOM-SECBINFHSA-N 0 0 220.272 1.178 50 0 BDAARN CC(=O)N1N=C(N)S[C@]1(C)c1ccccc1 ZINC000000310020 342682854 /nfs/dbraw/zinc/68/28/54/342682854.db2.gz FRTKRAYLCPSCAN-LLVKDONJSA-N 0 0 235.312 1.684 50 0 BDAARN O=C(COc1ccc(F)cc1)N1CCCC1 ZINC000000316079 342683031 /nfs/dbraw/zinc/68/30/31/342683031.db2.gz AJVMKMWCEVOBPX-UHFFFAOYSA-N 0 0 223.247 1.827 50 0 BDAARN CCN(Cc1ccccc1)C(=O)COC ZINC000000318376 342683374 /nfs/dbraw/zinc/68/33/74/342683374.db2.gz LASAJWYNZGVXGI-UHFFFAOYSA-N 0 0 207.273 1.682 50 0 BDAARN CC(=O)[C@@H](C)CCN1C(=O)c2ccccc2C1=O ZINC000000337966 342684042 /nfs/dbraw/zinc/68/40/42/342684042.db2.gz 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O=C([O-])[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000000811638 342693051 /nfs/dbraw/zinc/69/30/51/342693051.db2.gz HYOZIYFGQLGJFY-NSHDSACASA-N 0 0 205.257 1.908 50 0 in-vitro BDAARN CCOc1cccc2cc(C(N)=O)c(=N)oc21 ZINC000000849668 342693558 /nfs/dbraw/zinc/69/35/58/342693558.db2.gz USNQAHCFPTWCKN-UHFFFAOYSA-N 0 0 232.239 1.410 50 0 BDAARN CCSc1nnc(NC(=O)CC)s1 ZINC000001006307 342695920 /nfs/dbraw/zinc/69/59/20/342695920.db2.gz ZGNBQKFUOXUBDR-UHFFFAOYSA-N 0 0 217.319 1.999 50 0 BDAARN COC(CNC(=S)Nc1ccccc1)OC ZINC000001386050 342699503 /nfs/dbraw/zinc/69/95/03/342699503.db2.gz CZSGUUDZDGJLFK-UHFFFAOYSA-N 0 0 240.328 1.592 50 0 BDAARN COc1ccc(C[NH2+]CCC(=O)[O-])cc1OC ZINC000001686625 342709197 /nfs/dbraw/zinc/70/91/97/342709197.db2.gz QVZCXKFEFBZSFG-UHFFFAOYSA-N 0 0 239.271 1.268 50 0 biogenic BDAARN COC(=O)COc1ccccc1Cl ZINC000001692358 342709551 /nfs/dbraw/zinc/70/95/51/342709551.db2.gz YYIVSMALRQWADH-UHFFFAOYSA-N 0 0 200.621 1.892 50 0 BDAARN COC(=O)c1nc(Cl)nc(N)c1Cl ZINC000001756615 342712201 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O=C(CCc1ccccc1F)Nc1nc[nH]n1 ZINC000026261785 343102845 /nfs/dbraw/zinc/10/28/45/343102845.db2.gz YROSLMBDLJETCD-UHFFFAOYSA-N 0 0 234.234 1.515 50 0 BDAARN O=c1ccc(-c2ccc(-n3ccnc3)cc2)n[nH]1 ZINC000026420394 343104757 /nfs/dbraw/zinc/10/47/57/343104757.db2.gz NCNPWWDCUPUDBU-UHFFFAOYSA-N 0 0 238.250 1.623 50 0 BDAARN O=c1ccc(-c2ccc(F)cc2F)n[nH]1 ZINC000026420416 343104839 /nfs/dbraw/zinc/10/48/39/343104839.db2.gz BAQAZKYBFRTHLA-UHFFFAOYSA-N 0 0 208.167 1.715 50 0 BDAARN Cc1cn2nc(N3CCC[C@H](O)C3)sc2n1 ZINC000026691300 343108009 /nfs/dbraw/zinc/10/80/09/343108009.db2.gz FLOSWVAQSARFDX-QMMMGPOBSA-N 0 0 238.316 1.060 50 0 BDAARN CONC(=O)CCc1ccc2c(c1)OCCO2 ZINC000025825782 343095907 /nfs/dbraw/zinc/09/59/07/343095907.db2.gz WTMDGKXYEYQTGQ-UHFFFAOYSA-N 0 0 237.255 1.068 50 0 BDAARN Nc1ccc(C(=O)N2CCCCN2)cc1 ZINC000029753796 343146740 /nfs/dbraw/zinc/14/67/40/343146740.db2.gz BUCMPIYSGGLZOO-UHFFFAOYSA-N 0 0 205.261 1.009 50 0 BDAARN Cc1csc([C@@H](C)NC(=O)c2nnc[nH]2)n1 ZINC000087444667 343147396 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CC(=O)CCCNC(=O)OC(C)(C)C ZINC000039091340 343382033 /nfs/dbraw/zinc/38/20/33/343382033.db2.gz TVPVDPOAWGNEJW-UHFFFAOYSA-N 0 0 201.266 1.880 50 0 BDAARN CC(=O)Nc1ccc(CCOC(C)=O)cc1 ZINC000039248577 343387772 /nfs/dbraw/zinc/38/77/72/343387772.db2.gz HFHILDFXOFVBQH-UHFFFAOYSA-N 0 0 221.256 1.751 50 0 BDAARN [NH3+][C@H](Cc1cc(F)ccc1Cl)C(=O)[O-] ZINC000039712917 343392216 /nfs/dbraw/zinc/39/22/16/343392216.db2.gz WVNWJVNJWVYSDC-MRVPVSSYSA-N 0 0 217.627 1.434 50 0 BDAARN [NH3+][C@@H](Cc1cc(F)ccc1Cl)C(=O)[O-] ZINC000039712916 343392273 /nfs/dbraw/zinc/39/22/73/343392273.db2.gz WVNWJVNJWVYSDC-QMMMGPOBSA-N 0 0 217.627 1.434 50 0 BDAARN CCOc1ccc(Cl)cc1C[NH2+]CC(=O)[O-] ZINC000041689119 343423218 /nfs/dbraw/zinc/42/32/18/343423218.db2.gz CORPWGUGJKGBDY-UHFFFAOYSA-N 0 0 243.690 1.913 50 0 BDAARN Cc1cnc(I)nc1 ZINC000040448295 343403527 /nfs/dbraw/zinc/40/35/27/343403527.db2.gz PKPRQEHDJNWUHR-UHFFFAOYSA-N 0 0 220.013 1.390 50 0 BDAARN Clc1cnc(I)cn1 ZINC000040448320 343403547 /nfs/dbraw/zinc/40/35/47/343403547.db2.gz VGYRHYFUTYYEHQ-UHFFFAOYSA-N 0 0 240.431 1.735 50 0 BDAARN O=C([O-])c1cccc(C[NH+]2CCCC2)n1 ZINC000040457251 343404803 /nfs/dbraw/zinc/40/48/03/343404803.db2.gz JEYJYLLJZBHVJX-UHFFFAOYSA-N 0 0 206.245 1.376 50 0 BDAARN CN(Cc1cnn(C)c1)C(=O)[C@@H]1CC=CCC1 ZINC000040488633 343405354 /nfs/dbraw/zinc/40/53/54/343405354.db2.gz ZYPQFQFPTOBRQS-GFCCVEGCSA-N 0 0 233.315 1.735 50 0 BDAARN COCCNC(=O)c1cn2cccc(C)c2n1 ZINC000097939062 343408934 /nfs/dbraw/zinc/40/89/34/343408934.db2.gz MXCAYFMLKCCJQP-UHFFFAOYSA-N 0 0 233.271 1.019 50 0 BDAARN O=S1(=O)CCCN1c1cccc(F)c1 ZINC000041228135 343417243 /nfs/dbraw/zinc/41/72/43/343417243.db2.gz MHUZNNUKOGJZKU-UHFFFAOYSA-N 0 0 215.249 1.366 50 0 BDAARN Cc1cc[nH]c1C(=O)N[C@@H]1CC[C@@H](F)C1 ZINC000335740857 136352346 /nfs/dbraw/zinc/35/23/46/136352346.db2.gz PTGZIHFGXRNWSI-RKDXNWHRSA-N 0 0 210.252 1.944 50 0 BDAARN Cc1cc(C(=O)NC(C)(C)CF)cnn1 ZINC000335857685 136356251 /nfs/dbraw/zinc/35/62/51/136356251.db2.gz 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O[C@H]1ONS[C@@H]1c1ccc(Cl)cc1 ZINC000622788426 343678682 /nfs/dbraw/zinc/67/86/82/343678682.db2.gz ZAFLAUMKEBZFDD-SFYZADRCSA-N 0 0 216.669 1.897 50 0 BDAARN C[C@]1(Cc2ccccc2)OC(=O)N(N)[C@@]1(C)O ZINC000004625063 343687317 /nfs/dbraw/zinc/68/73/17/343687317.db2.gz PJKHVHYLFNKSSK-NEPJUHHUSA-N 0 0 236.271 1.022 50 0 BDAARN CCOc1ccc([C@]2(C)CC(=O)NC(=O)N2)cc1 ZINC000000517800 346959167 /nfs/dbraw/zinc/95/91/67/346959167.db2.gz PXZIWHBRZSGOIG-ZDUSSCGKSA-N 0 0 248.282 1.530 50 0 biogenic BDAARN CCS(=O)(=O)NCc1ccccc1Cl ZINC000013938286 346967128 /nfs/dbraw/zinc/96/71/28/346967128.db2.gz OSSSEZRCSYTWAI-UHFFFAOYSA-N 0 0 233.720 1.779 50 0 BDAARN COC(=O)c1ccc(-c2cn[nH]c2)c(OC)c1 ZINC000221707091 346971556 /nfs/dbraw/zinc/97/15/56/346971556.db2.gz MFGJBJOQBKONQR-UHFFFAOYSA-N 0 0 232.239 1.872 50 0 BDAARN COC(=O)c1cc2c(Cl)nc(C)cn2n1 ZINC000409424348 343817357 /nfs/dbraw/zinc/81/73/57/343817357.db2.gz YVHNHBJLUJHUJH-UHFFFAOYSA-N 0 0 225.635 1.478 50 0 BDAARN Cc1nc(Cl)cc(N2CCC[C@@H]2[C@H](C)O)n1 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200.282 1.346 50 0 BDAARN CCCOc1ccc(C(=O)NCCO)cc1 ZINC000002843060 169317022 /nfs/dbraw/zinc/31/70/22/169317022.db2.gz DMBUDSGZPUCIFN-UHFFFAOYSA-N 0 0 223.272 1.198 50 0 BDAARN CCCSc1nc2ccc(C)cn2c(=O)n1 ZINC000003134617 169341134 /nfs/dbraw/zinc/34/11/34/169341134.db2.gz AWCUVYFSMMWUGM-UHFFFAOYSA-N 0 0 235.312 1.900 50 0 BDAARN CCCOc1ccc(C(N)=O)cc1OC ZINC000002661553 169317868 /nfs/dbraw/zinc/31/78/68/169317868.db2.gz XVRTVGGXOUPTPU-UHFFFAOYSA-N 0 0 209.245 1.583 50 0 BDAARN CCCOc1ccc(S(=O)(=O)NC)cc1C ZINC000041105629 169321138 /nfs/dbraw/zinc/32/11/38/169321138.db2.gz INBIWFQZAVRMBB-UHFFFAOYSA-N 0 0 243.328 1.692 50 0 BDAARN CCCS(=O)(=O)CCSc1ccncc1 ZINC000096483162 169329568 /nfs/dbraw/zinc/32/95/68/169329568.db2.gz XEELZBUDAJDGQC-UHFFFAOYSA-N 0 0 245.369 1.999 50 0 BDAARN CCCS(=O)(=O)c1ccc2[nH]c(N)nc2c1 ZINC000006079802 169335234 /nfs/dbraw/zinc/33/52/34/169335234.db2.gz WTPBIYSMFKUQKY-UHFFFAOYSA-N 0 0 239.300 1.329 50 0 in-vitro BDAARN CCC[C@H](C)CC(=O)OC[C@@H]1CNC(=O)C1 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Nc1nnc(SCC(=O)C2CC2)s1 ZINC000000209549 383846042 /nfs/dbraw/zinc/84/60/42/383846042.db2.gz YZCTXNOTTHVMPI-UHFFFAOYSA-N 0 0 215.303 1.192 50 0 BDAARN CC(=O)[C@@H]1Oc2ccccc2O[C@]1(C)O ZINC000000248647 383848494 /nfs/dbraw/zinc/84/84/94/383848494.db2.gz GDSDPMYRUYMNCT-QWRGUYRKSA-N 0 0 208.213 1.124 50 0 BDAARN COCC(=O)Nc1cccc(C)c1C(C)=O ZINC000157983118 383856130 /nfs/dbraw/zinc/85/61/30/383856130.db2.gz RRTBXBBNWNUAOT-UHFFFAOYSA-N 0 0 221.256 1.783 50 0 BDAARN CC(C)(C)OC(=O)N1C[C@H]2CC(=O)[C@@H]2C1 ZINC000066339681 383857744 /nfs/dbraw/zinc/85/77/44/383857744.db2.gz SSFIFLZYPGAHGB-HTQZYQBOSA-N 0 0 211.261 1.442 50 0 BDAARN COC(=O)c1cc(OC)cc(C(=O)OC)c1 ZINC000000403469 383864287 /nfs/dbraw/zinc/86/42/87/383864287.db2.gz XZWYGKPSIBDYDY-UHFFFAOYSA-N 0 0 224.212 1.268 50 0 BDAARN CC[C@H](CO)NC(=O)Nc1ccc(OC)cc1 ZINC000000406467 383865963 /nfs/dbraw/zinc/86/59/63/383865963.db2.gz FUDJIZTYMVEDDF-SECBINFHSA-N 0 0 238.287 1.588 50 0 BDAARN CC(C)=CC(=O)N1C(=O)c2ccccc2C1=O ZINC000000409410 383866014 /nfs/dbraw/zinc/86/60/14/383866014.db2.gz XCNVDBBQAMEOFN-UHFFFAOYSA-N 0 0 229.235 1.775 50 0 BDAARN COc1cc(Br)cc(CO)c1O ZINC000000470708 383869736 /nfs/dbraw/zinc/86/97/36/383869736.db2.gz UBLQIISPEAEAIX-UHFFFAOYSA-N 0 0 233.061 1.656 50 0 BDAARN CC(=O)NCC(=O)c1ccc(Cl)cc1 ZINC000001601505 383911694 /nfs/dbraw/zinc/91/16/94/383911694.db2.gz JDULJEQJLPNIPK-UHFFFAOYSA-N 0 0 211.648 1.659 50 0 BDAARN Cc1noc(-c2cc(=O)[nH]c3ccccc32)n1 ZINC000067172716 383913264 /nfs/dbraw/zinc/91/32/64/383913264.db2.gz KYULJOOKCPBUDA-UHFFFAOYSA-N 0 0 227.223 1.887 50 0 BDAARN CCOc1cccc(C(=O)NCC2(C)COC2)c1 ZINC000112621840 383934890 /nfs/dbraw/zinc/93/48/90/383934890.db2.gz VFFFBZQISCBSJC-UHFFFAOYSA-N 0 0 249.310 1.852 50 0 BDAARN CC(=O)CS(=O)(=O)c1ccc(C)cc1F ZINC000067340678 383920800 /nfs/dbraw/zinc/92/08/00/383920800.db2.gz VQSLGHJQXTTYNK-UHFFFAOYSA-N 0 0 230.260 1.497 50 0 BDAARN C[C@@H](NC(=O)c1cncn1C)C(C)(F)F ZINC000334634988 383923760 /nfs/dbraw/zinc/92/37/60/383923760.db2.gz 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CC(=O)c1c[nH]c(C(=O)NC[C@H]2CCCO2)c1 ZINC000001403997 383895912 /nfs/dbraw/zinc/89/59/12/383895912.db2.gz KNPXIMPGZBNZMJ-SNVBAGLBSA-N 0 0 236.271 1.126 50 0 BDAARN CC(=O)NCCc1nc2ccccc2[nH]1 ZINC000000201090 383901950 /nfs/dbraw/zinc/90/19/50/383901950.db2.gz VYTQKASBEONUKH-UHFFFAOYSA-N 0 0 203.245 1.242 50 0 BDAARN O=C(c1cn[nH]c1)N1CCC(C(F)(F)F)CC1 ZINC000088436496 383903045 /nfs/dbraw/zinc/90/30/45/383903045.db2.gz MUVDCMNDZYPPDB-UHFFFAOYSA-N 0 0 247.220 1.824 50 0 BDAARN CC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000002581300 383977761 /nfs/dbraw/zinc/97/77/61/383977761.db2.gz JJTSRGOGIDQHGO-UHFFFAOYSA-N 0 0 227.285 1.140 50 0 BDAARN COC[C@@H](C)NS(=O)(=O)c1ccc(C)cc1 ZINC000002744957 383986014 /nfs/dbraw/zinc/98/60/14/383986014.db2.gz UBOOEZVYNFUYSA-SNVBAGLBSA-N 0 0 243.328 1.308 50 0 BDAARN C[C@@H]1Cc2cc(S(N)(=O)=O)cc(Cl)c2O1 ZINC000068591593 384002687 /nfs/dbraw/zinc/00/26/87/384002687.db2.gz IMERWYAAWSZQTK-RXMQYKEDSA-N 0 0 247.703 1.311 50 0 BDAARN O=C(c1cc[nH]c(=O)c1)N1C[C@@H]2CCC[C@H]2C1 ZINC000089765048 383993574 /nfs/dbraw/zinc/99/35/74/383993574.db2.gz GMKXRMGUZHDMMQ-QWRGUYRKSA-N 0 0 232.283 1.247 50 0 BDAARN O=C(c1ccc[nH]1)N1CCOC2(CCCC2)C1 ZINC000089767963 383994359 /nfs/dbraw/zinc/99/43/59/383994359.db2.gz QEOWORMTRRUNEE-UHFFFAOYSA-N 0 0 234.299 1.800 50 0 BDAARN O=C(c1cc[nH]n1)N1CCC[C@@H]2CCC[C@H]21 ZINC000089765074 383994398 /nfs/dbraw/zinc/99/43/98/383994398.db2.gz VMYTWOCAXFQNBW-GXSJLCMTSA-N 0 0 219.288 1.814 50 0 BDAARN CCCCOC(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000003041976 383996019 /nfs/dbraw/zinc/99/60/19/383996019.db2.gz YXJUNTVNUADVNO-UHFFFAOYSA-N 0 0 247.250 1.527 50 0 BDAARN O=C(c1ccc(-c2ccccc2)cc1)C(O)O ZINC000002039860 383946796 /nfs/dbraw/zinc/94/67/96/383946796.db2.gz DNYMAUICCMLWCF-UHFFFAOYSA-N 0 0 228.247 1.847 50 0 BDAARN CC(=O)CCC(=O)NCCc1ccccc1F ZINC000002170494 383953958 /nfs/dbraw/zinc/95/39/58/383953958.db2.gz CIMAKSUDEBKKMK-UHFFFAOYSA-N 0 0 237.274 1.854 50 0 BDAARN CCCn1cnnc1CN(C)Cc1[nH]cnc1C ZINC000067908742 383960357 /nfs/dbraw/zinc/96/03/57/383960357.db2.gz JDIKUPIKUKTVJK-UHFFFAOYSA-N 0 0 248.334 1.352 50 0 BDAARN COc1ncccc1I ZINC000002383954 383961832 /nfs/dbraw/zinc/96/18/32/383961832.db2.gz BXCHJERCAUZLOE-UHFFFAOYSA-N 0 0 235.024 1.695 50 0 BDAARN Cc1cc(N)n(-c2ccc(Cl)nn2)n1 ZINC000003206408 384003367 /nfs/dbraw/zinc/00/33/67/384003367.db2.gz XKVWBZNDARWWSH-UHFFFAOYSA-N 0 0 209.640 1.206 50 0 BDAARN O=C1Nc2cccc(Br)c2C1=O ZINC000002509229 383968878 /nfs/dbraw/zinc/96/88/78/383968878.db2.gz ITRAKBJPMLKWIW-UHFFFAOYSA-N 0 0 226.029 1.584 50 0 BDAARN Nc1ncn(Cc2c(F)cccc2Cl)n1 ZINC000002536609 383971286 /nfs/dbraw/zinc/97/12/86/383971286.db2.gz KDFPXBZARAYDLS-UHFFFAOYSA-N 0 0 226.642 1.701 50 0 BDAARN COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1 ZINC000098088777 383975897 /nfs/dbraw/zinc/97/58/97/383975897.db2.gz YGSRMXVYSVSFBR-WCBMZHEXSA-N 0 0 239.246 1.108 50 0 BDAARN C[NH+](C)C[C@@H](Oc1ccc(Cl)cc1)C(=O)[O-] ZINC000003683813 384023255 /nfs/dbraw/zinc/02/32/55/384023255.db2.gz 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ZINC000090514070 384058215 /nfs/dbraw/zinc/05/82/15/384058215.db2.gz PVVMNFGXLWLETL-UHFFFAOYSA-N 0 0 225.635 1.098 50 0 BDAARN COc1cc(C(=O)OC(C)C)cc(OC)c1O ZINC000090525822 384058494 /nfs/dbraw/zinc/05/84/94/384058494.db2.gz UFDMGVMGWSSNPP-UHFFFAOYSA-N 0 0 240.255 1.975 50 0 BDAARN O=C(NC[C@@H]1CCCCC(=O)N1)c1ccoc1 ZINC000257185692 384059301 /nfs/dbraw/zinc/05/93/01/384059301.db2.gz XLNWUFSNUOQJRO-JTQLQIEISA-N 0 0 236.271 1.068 50 0 BDAARN COC(=O)c1cnc(OC)cc1Cl ZINC000114868408 384059781 /nfs/dbraw/zinc/05/97/81/384059781.db2.gz WAYNSSWMZJRJKH-UHFFFAOYSA-N 0 0 201.609 1.530 50 0 BDAARN O=C(c1ccoc1)N1CCC2(CC[C@H]2O)CC1 ZINC000257185331 384062371 /nfs/dbraw/zinc/06/23/71/384062371.db2.gz JKPPZNKRSAXJSO-LLVKDONJSA-N 0 0 235.283 1.657 50 0 BDAARN CN(CC(F)F)C(=O)[C@@H]([NH3+])C(C)(C)C ZINC000158026050 384065228 /nfs/dbraw/zinc/06/52/28/384065228.db2.gz GHHUFSGGTKLNLA-SSDOTTSWSA-N 0 0 208.252 1.083 50 0 BDAARN COc1ccc(CNc2ncnc(N)n2)cc1 ZINC000000332554 384074122 /nfs/dbraw/zinc/07/41/22/384074122.db2.gz MUYBVGXUPMNFIT-UHFFFAOYSA-N 0 0 231.259 1.075 50 0 BDAARN O=C1Nc2ccc(Cl)cc2C12OCCCO2 ZINC000004744611 384080574 /nfs/dbraw/zinc/08/05/74/384080574.db2.gz YKDCEDSHOJCCFF-UHFFFAOYSA-N 0 0 239.658 1.882 50 0 BDAARN COc1ccccc1NC(=O)CN(C)C ZINC000005063419 384098378 /nfs/dbraw/zinc/09/83/78/384098378.db2.gz AWRKUJLMGALINK-UHFFFAOYSA-N 0 0 208.261 1.195 50 0 BDAARN COc1ncc(I)cn1 ZINC000038976965 384099099 /nfs/dbraw/zinc/09/90/99/384099099.db2.gz HWROBHLYCJFWCE-UHFFFAOYSA-N 0 0 236.012 1.090 50 0 BDAARN Cc1ccc(C(=O)Nc2cn[nH]c2)cc1 ZINC000035237502 384104373 /nfs/dbraw/zinc/10/43/73/384104373.db2.gz MJNIPQDHXXVOTJ-UHFFFAOYSA-N 0 0 201.229 1.970 50 0 BDAARN CC(=O)c1ccc(=O)[nH]c1/C=C/N(C)C ZINC000039315780 384112282 /nfs/dbraw/zinc/11/22/82/384112282.db2.gz FLJCJGRJHJFVGA-VOTSOKGWSA-N 0 0 206.245 1.110 50 0 BDAARN [NH3+][C@@H](Cc1c(Cl)ccc(F)c1F)C(=O)[O-] ZINC000091252331 384112907 /nfs/dbraw/zinc/11/29/07/384112907.db2.gz IFZQIOJLTTYTIK-ZETCQYMHSA-N 0 0 235.617 1.573 50 0 BDAARN CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@H]2O)C1 ZINC000091304789 384118764 /nfs/dbraw/zinc/11/87/64/384118764.db2.gz XVJZTDDYLWCINU-JOYOIKCWSA-N 0 0 227.304 1.768 50 0 BDAARN CC(=O)NCc1nc(-c2ccccc2C)no1 ZINC000004998418 384094044 /nfs/dbraw/zinc/09/40/44/384094044.db2.gz TZYMSRKHJVZGPN-UHFFFAOYSA-N 0 0 231.255 1.681 50 0 BDAARN c1cc([C@H]2CCCN(c3ccncn3)C2)ncn1 ZINC000091575414 384133771 /nfs/dbraw/zinc/13/37/71/384133771.db2.gz KMWUTCJLUUMLEE-NSHDSACASA-N 0 0 241.298 1.651 50 0 BDAARN COC(=O)[C@H](N)Cc1cccc2[nH]ccc21 ZINC000070735449 384134853 /nfs/dbraw/zinc/13/48/53/384134853.db2.gz GISQHGVDNXKGLZ-SNVBAGLBSA-N 0 0 218.256 1.211 50 0 BDAARN Nc1ncnc(NCc2ccccc2)n1 ZINC000005933520 384136907 /nfs/dbraw/zinc/13/69/07/384136907.db2.gz VWWIROAZLXEHMJ-UHFFFAOYSA-N 0 0 201.233 1.066 50 0 BDAARN CCc1ccccc1N1C(=O)CNC1=S ZINC000006125582 384145862 /nfs/dbraw/zinc/14/58/62/384145862.db2.gz MRPYVUMTBSFETG-UHFFFAOYSA-N 0 0 220.297 1.470 50 0 BDAARN CC(C)(C)C(=O)CNC(=O)C[C@@H]1CCCC1=O ZINC000071730377 384174917 /nfs/dbraw/zinc/17/49/17/384174917.db2.gz CXVUYHINDCVKOW-VIFPVBQESA-N 0 0 239.315 1.477 50 0 BDAARN Cc1ccnc(NC(=O)N[C@H](CO)C(C)C)c1 ZINC000097372780 384175077 /nfs/dbraw/zinc/17/50/77/384175077.db2.gz RCFBTMORQSJNJK-SNVBAGLBSA-N 0 0 237.303 1.528 50 0 BDAARN COC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C ZINC000006692954 384161742 /nfs/dbraw/zinc/16/17/42/384161742.db2.gz FNTAOUUEQHKLIU-SSDOTTSWSA-N 0 0 243.259 1.086 50 0 BDAARN Cn1nc(-c2ccccc2)c2c1cnn(C)c2=O ZINC000000385726 384162020 /nfs/dbraw/zinc/16/20/20/384162020.db2.gz ARXDSPPDUUVBBT-UHFFFAOYSA-N 0 0 240.266 1.334 50 0 BDAARN CCn1c2ccc(N)cc2nc1[C@@H](C)O ZINC000006678465 384163606 /nfs/dbraw/zinc/16/36/06/384163606.db2.gz KIVGFNXIRFDFOD-SSDOTTSWSA-N 0 0 205.261 1.692 50 0 BDAARN CC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O ZINC000040847762 384164491 /nfs/dbraw/zinc/16/44/91/384164491.db2.gz QQARVDDXXOAGRJ-UHFFFAOYSA-N 0 0 224.212 1.517 50 0 BDAARN Cn1nccc1C(=O)NCCc1ccccc1 ZINC000006741373 384165765 /nfs/dbraw/zinc/16/57/65/384165765.db2.gz PAMLUSQANZQITC-UHFFFAOYSA-N 0 0 229.283 1.393 50 0 BDAARN Cn1c(SCCC(C)(C)C)n[nH]c1=O ZINC000187113177 384166034 /nfs/dbraw/zinc/16/60/34/384166034.db2.gz YGRMDQPKTXCGTM-UHFFFAOYSA-N 0 0 215.322 1.637 50 0 BDAARN Nc1nncn1C(=O)/C=C/c1ccccc1Cl ZINC000004696107 384171041 /nfs/dbraw/zinc/17/10/41/384171041.db2.gz BSXDBGGLSWNWCS-AATRIKPKSA-N 0 0 248.673 1.867 50 0 BDAARN COCCn1ccnc1-c1nc[nH]c1C ZINC000071752104 384176894 /nfs/dbraw/zinc/17/68/94/384176894.db2.gz LRQMRJXVQAJIHF-UHFFFAOYSA-N 0 0 206.249 1.228 50 0 BDAARN CNS(=O)(=O)c1ccc(Cl)c(C)c1 ZINC000041105641 384177708 /nfs/dbraw/zinc/17/77/08/384177708.db2.gz AHVAJUFYDKIYFI-UHFFFAOYSA-N 0 0 219.693 1.557 50 0 BDAARN COC(=O)N[C@@H]1C[C@@H]2CCc3cccc(c32)[C@@H]1O ZINC000071773274 384178592 /nfs/dbraw/zinc/17/85/92/384178592.db2.gz OUYSRNLXKQJLGA-NDMJEZRESA-N 0 0 247.294 1.878 50 0 BDAARN Cc1ccc(CC(=O)N(C)C[C@H](C)O)cc1O ZINC000097375939 384181744 /nfs/dbraw/zinc/18/17/44/384181744.db2.gz VOUQTJBFAFDGTP-JTQLQIEISA-N 0 0 237.299 1.082 50 0 BDAARN C[S@](=O)c1nncn1CC1CCCCCC1 ZINC000097376163 384182965 /nfs/dbraw/zinc/18/29/65/384182965.db2.gz DRSYCNKPQWPDNA-MRXNPFEDSA-N 0 0 241.360 1.986 50 0 BDAARN CC(C)c1ccc(-n2c(O)cc(=O)[nH]c2=O)cc1 ZINC000002947147 384193108 /nfs/dbraw/zinc/19/31/08/384193108.db2.gz IOKZEPVYTVBVRT-UHFFFAOYSA-N 0 0 246.266 1.783 50 0 BDAARN CCc1ccc(C[NH2+][C@@H](C)C(=O)[O-])cc1 ZINC000041689332 384196927 /nfs/dbraw/zinc/19/69/27/384196927.db2.gz MYPXVUWKSKEXHA-VIFPVBQESA-N 0 0 207.273 1.812 50 0 BDAARN CC(=O)N1CCC[C@H](c2cncc(Cl)n2)C1 ZINC000072343900 384207937 /nfs/dbraw/zinc/20/79/37/384207937.db2.gz GSYMNZZXFAJFAW-VIFPVBQESA-N 0 0 239.706 1.856 50 0 BDAARN C[C@@H](O)CNC(=O)c1ccc(-c2cnco2)cc1 ZINC000097513224 384230443 /nfs/dbraw/zinc/23/04/43/384230443.db2.gz NHVJEEOCGCBWAZ-SECBINFHSA-N 0 0 246.266 1.452 50 0 BDAARN CC[C@H](NC(=O)c1ccnnc1)c1ccncc1 ZINC000132073953 384212651 /nfs/dbraw/zinc/21/26/51/384212651.db2.gz CKQOITKLGINUAY-LBPRGKRZSA-N 0 0 242.282 1.753 50 0 BDAARN Cc1cc(CN(C)C[C@@H](O)COC(C)C)no1 ZINC000097474031 384218216 /nfs/dbraw/zinc/21/82/16/384218216.db2.gz RCKYHSMHSWOEPL-GFCCVEGCSA-N 0 0 242.319 1.201 50 0 BDAARN C/C=C/C=C/C(=O)NCc1ccc(OC)nc1 ZINC000036398045 384243275 /nfs/dbraw/zinc/24/32/75/384243275.db2.gz STUAUQSTXHAAOJ-VNKDHWASSA-N 0 0 232.283 1.839 50 0 BDAARN C[N@H+](CCC(=O)[O-])C1Cc2ccccc2C1 ZINC000082717654 384258662 /nfs/dbraw/zinc/25/86/62/384258662.db2.gz UUUNHRNGDSLJKQ-UHFFFAOYSA-N 0 0 219.284 1.560 50 0 BDAARN Cc1cnn(CCNc2ncc(C)c(C)n2)c1 ZINC000133634186 384261023 /nfs/dbraw/zinc/26/10/23/384261023.db2.gz WMWJALPFSQAORZ-UHFFFAOYSA-N 0 0 231.303 1.710 50 0 BDAARN CC(C)CNS(=O)(=O)c1ccccc1 ZINC000000029391 384273557 /nfs/dbraw/zinc/27/35/57/384273557.db2.gz XRTYMJYAOZHUHI-UHFFFAOYSA-N 0 0 213.302 1.621 50 0 BDAARN CCN(CCO)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000071922892 384278319 /nfs/dbraw/zinc/27/83/19/384278319.db2.gz FIKHGPGIJWMXGH-SDDRHHMPSA-N 0 0 242.363 1.835 50 0 BDAARN Nc1cccnc1N1C[C@@H](C(F)(F)F)OC1=O ZINC000074942710 384314897 /nfs/dbraw/zinc/31/48/97/384314897.db2.gz IXFZGYGANBMQJA-LURJTMIESA-N 0 0 247.176 1.551 50 0 BDAARN O=C1c2ccccc2[C@@H](O)N1n1cccc1 ZINC000000395934 384318307 /nfs/dbraw/zinc/31/83/07/384318307.db2.gz LPJSKADTKMZIIZ-LLVKDONJSA-N 0 0 214.224 1.271 50 0 BDAARN CO[C@H]1CN(C(=O)c2cscn2)CC[C@@H]1C ZINC000187939510 384281180 /nfs/dbraw/zinc/28/11/80/384281180.db2.gz ZCVUUGSZYGMRNV-WPRPVWTQSA-N 0 0 240.328 1.640 50 0 BDAARN CON1CCN(c2nc3ccccc3o2)CC1 ZINC000408522162 384283564 /nfs/dbraw/zinc/28/35/64/384283564.db2.gz DYRSOEBSDRLURA-UHFFFAOYSA-N 0 0 233.271 1.511 50 0 BDAARN CC(C)n1nnnc1-c1ccc(N)cc1F ZINC000043575582 384287205 /nfs/dbraw/zinc/28/72/05/384287205.db2.gz TWVAHQKCICVTHP-UHFFFAOYSA-N 0 0 221.239 1.642 50 0 BDAARN COC[C@H]1CN(c2ccc(C(C)=O)cc2)CCO1 ZINC000408521627 384287239 /nfs/dbraw/zinc/28/72/39/384287239.db2.gz BDUPEJNAHDFITD-CQSZACIVSA-N 0 0 249.310 1.741 50 0 BDAARN COc1ccc(NC(=O)Cn2cnc(C)n2)cc1 ZINC000408525332 384290601 /nfs/dbraw/zinc/29/06/01/384290601.db2.gz WYIBXTLREQGMFT-UHFFFAOYSA-N 0 0 246.270 1.234 50 0 BDAARN COC(=O)c1ccc2c(c1)NCC[S@@]2=O ZINC000043827615 384303226 /nfs/dbraw/zinc/30/32/26/384303226.db2.gz ZXMCTTJSFLNWHF-OAHLLOKOSA-N 0 0 225.269 1.006 50 0 BDAARN COC(=O)c1cc2[nH]c(=O)oc2c(OC)c1 ZINC000043827854 384303345 /nfs/dbraw/zinc/30/33/45/384303345.db2.gz BVONGQIOYMDMGS-UHFFFAOYSA-N 0 0 223.184 1.329 50 0 BDAARN COC(=O)c1cc(C)cc2c1OCC(=O)N2 ZINC000043828179 384303715 /nfs/dbraw/zinc/30/37/15/384303715.db2.gz AQYCWSHDYILNJO-UHFFFAOYSA-N 0 0 221.212 1.113 50 0 BDAARN CSc1ncccc1C(=O)Nc1ccn(C)n1 ZINC000012799950 384336799 /nfs/dbraw/zinc/33/67/99/384336799.db2.gz YJHNTCANHZQEMP-UHFFFAOYSA-N 0 0 248.311 1.789 50 0 BDAARN C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C1CC1 ZINC000012918733 384341636 /nfs/dbraw/zinc/34/16/36/384341636.db2.gz MVGRMHFQETVXOS-VIFPVBQESA-N 0 0 247.294 1.986 50 0 BDAARN CCc1cccc(NC(=O)[C@H](C)NC(C)=O)c1 ZINC000013011526 384347032 /nfs/dbraw/zinc/34/70/32/384347032.db2.gz GVWXJWUHBSXPBW-VIFPVBQESA-N 0 0 234.299 1.712 50 0 BDAARN CC(=O)N[C@H](C)c1nc(-c2ccccc2)no1 ZINC000004998448 384359308 /nfs/dbraw/zinc/35/93/08/384359308.db2.gz IUTNTHQKHGQXRZ-MRVPVSSYSA-N 0 0 231.255 1.934 50 0 BDAARN C[C@H]1SCCN(C(=O)c2cnsn2)[C@@H]1C ZINC000095398519 384374281 /nfs/dbraw/zinc/37/42/81/384374281.db2.gz ZAUCTJUTQHLCII-RNFRBKRXSA-N 0 0 243.357 1.504 50 0 BDAARN COC(=O)c1ccc2c(c1)nc(C)c(=O)n2C ZINC000095093619 384363840 /nfs/dbraw/zinc/36/38/40/384363840.db2.gz FYUXVCIBMCSKLF-UHFFFAOYSA-N 0 0 232.239 1.029 50 0 BDAARN COC(=O)[C@@](C)(N)c1ccc(OC)cc1 ZINC000095098746 384366549 /nfs/dbraw/zinc/36/65/49/384366549.db2.gz BMPGDZRQOZUPKE-NSHDSACASA-N 0 0 209.245 1.042 50 0 biogenic BDAARN COC(=O)c1cccc2nn(C(C)=O)cc21 ZINC000095215829 384368666 /nfs/dbraw/zinc/36/86/66/384368666.db2.gz COQXRGXOTMQKQE-UHFFFAOYSA-N 0 0 218.212 1.483 50 0 BDAARN [NH3+]C[C@@H](c1ccccc1F)N1CCCC1 ZINC000095346836 384368690 /nfs/dbraw/zinc/36/86/90/384368690.db2.gz UBXMLEAKOYMGHI-LBPRGKRZSA-N 0 0 208.280 1.921 50 0 BDAARN CN(C)c1ccc(C=O)c2nsnc21 ZINC000095217995 384369184 /nfs/dbraw/zinc/36/91/84/384369184.db2.gz DCEPOZLIDUBGTK-UHFFFAOYSA-N 0 0 207.258 1.570 50 0 BDAARN CCC[C@@H]1NC(=O)c2ccccc2NC1=O ZINC000013686549 384369630 /nfs/dbraw/zinc/36/96/30/384369630.db2.gz YRZYWXFHHSFFPA-JTQLQIEISA-N 0 0 218.256 1.537 50 0 BDAARN Cc1cc(C(=O)OCc2ccoc2)cc(=O)[nH]1 ZINC000097083050 384323677 /nfs/dbraw/zinc/32/36/77/384323677.db2.gz CVRYMHWZMIJQLI-UHFFFAOYSA-N 0 0 233.223 1.633 50 0 BDAARN O=C([O-])c1ccc([C@@H]2CCC[NH2+]C2)cc1 ZINC000012649126 384328603 /nfs/dbraw/zinc/32/86/03/384328603.db2.gz CBQKKABCNQVVOP-LLVKDONJSA-N 0 0 205.257 1.852 50 0 BDAARN CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C[C@H]1F ZINC000095743123 384392183 /nfs/dbraw/zinc/39/21/83/384392183.db2.gz SSJLYZCXMMQWCU-DJLDLDEBSA-N 0 0 233.283 1.763 50 0 BDAARN O=c1[nH]ccn2nc(C(F)(F)F)cc12 ZINC000095756000 384393745 /nfs/dbraw/zinc/39/37/45/384393745.db2.gz PLEQTMITFTVUCP-UHFFFAOYSA-N 0 0 203.123 1.041 50 0 BDAARN COC(=O)[C@]1(C)Cc2ccc(C)cc2C(=O)O1 ZINC000005033554 384398949 /nfs/dbraw/zinc/39/89/49/384398949.db2.gz CQSLYJQKAFISLC-ZDUSSCGKSA-N 0 0 234.251 1.640 50 0 BDAARN Cn1cc(-c2nc([C@@H]3CCCCCN3)no2)cn1 ZINC000095828999 384399677 /nfs/dbraw/zinc/39/96/77/384399677.db2.gz XEFDDALCIXDIAZ-JTQLQIEISA-N 0 0 247.302 1.675 50 0 BDAARN CCCCOC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000005035116 384400401 /nfs/dbraw/zinc/40/04/01/384400401.db2.gz HQUHMNLLYBTDHQ-SNVBAGLBSA-N 0 0 249.332 1.090 50 0 BDAARN COC(=O)c1cc(C2CC2)n2nccc2n1 ZINC000095836823 384402439 /nfs/dbraw/zinc/40/24/39/384402439.db2.gz OMPUBEBCAJROKN-UHFFFAOYSA-N 0 0 217.228 1.393 50 0 BDAARN C/C=C/C[C@H](CO)NC(=O)OC(C)(C)C ZINC000095883286 384406065 /nfs/dbraw/zinc/40/60/65/384406065.db2.gz SUDUBZVFUWTVSC-VUHVRTRXSA-N 0 0 215.293 1.838 50 0 BDAARN CC(C)n1cc(C(=O)N(C)Cc2ccno2)cn1 ZINC000077564853 384411585 /nfs/dbraw/zinc/41/15/85/384411585.db2.gz GIEYBYLNMOBBGA-UHFFFAOYSA-N 0 0 248.286 1.724 50 0 BDAARN COCCc1noc(-c2ccc(Cl)nc2)n1 ZINC000045893972 384414305 /nfs/dbraw/zinc/41/43/05/384414305.db2.gz DJNBNGMTKZMXFC-UHFFFAOYSA-N 0 0 239.662 1.974 50 0 BDAARN Cc1noc(C)c1CC(=O)NC1CCOCC1 ZINC000095953273 384418528 /nfs/dbraw/zinc/41/85/28/384418528.db2.gz YHAOXRHPLSPENT-UHFFFAOYSA-N 0 0 238.287 1.129 50 0 BDAARN CCCCNc1nc(C)c(N)c2c1C(=O)OC2 ZINC000015107957 384423061 /nfs/dbraw/zinc/42/30/61/384423061.db2.gz PUIDRGAKOGPMCR-UHFFFAOYSA-N 0 0 235.287 1.855 50 0 BDAARN COC(=O)c1cc(N)c(F)c(Br)c1 ZINC000095496051 384381524 /nfs/dbraw/zinc/38/15/24/384381524.db2.gz RAHDUJUKDRFBHE-UHFFFAOYSA-N 0 0 248.051 1.957 50 0 BDAARN Cc1ccccc1/C=C/C(=O)N[C@H](C)CO ZINC000032803353 384383783 /nfs/dbraw/zinc/38/37/83/384383783.db2.gz LHOCIRAREVNAKF-WSKFYRRCSA-N 0 0 219.284 1.505 50 0 BDAARN Nc1nccnc1C(=O)OCc1cccc(F)c1 ZINC000014059676 384384646 /nfs/dbraw/zinc/38/46/46/384384646.db2.gz ZTQAWPGKBNQDKL-UHFFFAOYSA-N 0 0 247.229 1.555 50 0 BDAARN c1[nH]nc2c1CN(Cc1ccccc1)CC2 ZINC000095628820 384384842 /nfs/dbraw/zinc/38/48/42/384384842.db2.gz FDDKOUHZLNIBTN-UHFFFAOYSA-N 0 0 213.284 1.968 50 0 BDAARN CC(C)(C)OC(=O)N1CC[C@]2(CCNC2=O)C1 ZINC000076914609 384386730 /nfs/dbraw/zinc/38/67/30/384386730.db2.gz RJXAFHSMTSRJKE-GFCCVEGCSA-N 0 0 240.303 1.134 50 0 BDAARN CSCC(=O)N[C@@H]1CCCc2c1cnn2C ZINC000032828212 384389252 /nfs/dbraw/zinc/38/92/52/384389252.db2.gz OFIRLZIWCRVONO-SECBINFHSA-N 0 0 239.344 1.277 50 0 BDAARN Nc1c(Cl)ncnc1NCc1cccnc1 ZINC000015906917 384444482 /nfs/dbraw/zinc/44/44/82/384444482.db2.gz GWKFNDAKLAWEKP-UHFFFAOYSA-N 0 0 235.678 1.719 50 0 BDAARN CC(=O)N(C)CC(=O)O[C@H]1CCC[C@@H](C)C1 ZINC000097213384 384444960 /nfs/dbraw/zinc/44/49/60/384444960.db2.gz SUXZXLZFFNZEAZ-KOLCDFICSA-N 0 0 227.304 1.587 50 0 BDAARN Cc1cnc(N[C@H](C)C(=O)NC(C)(C)C)nc1 ZINC000135519897 384451179 /nfs/dbraw/zinc/45/11/79/384451179.db2.gz KENGIAYHLQWJNJ-SECBINFHSA-N 0 0 236.319 1.500 50 0 BDAARN CN(CCCO)c1nccc(-c2cccnc2)n1 ZINC000096132959 384436376 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O=C(c1ccc(O)cc1F)N1CCCC1 ZINC000124028319 384608516 /nfs/dbraw/zinc/60/85/16/384608516.db2.gz GIKZHYUEVXGWNZ-UHFFFAOYSA-N 0 0 209.220 1.767 50 0 BDAARN O=Cc1cc(O)cc(Br)c1O ZINC000020281836 384610098 /nfs/dbraw/zinc/61/00/98/384610098.db2.gz WKZWBCVHXZRSHP-UHFFFAOYSA-N 0 0 217.018 1.673 50 0 BDAARN COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1 ZINC000100036051 384611032 /nfs/dbraw/zinc/61/10/32/384611032.db2.gz AIXMJTYHQHQJLU-SNVBAGLBSA-N 0 0 235.239 1.448 50 0 in-vivo BDAARN Cc1cnn2cc(Br)cnc12 ZINC000082372936 384650411 /nfs/dbraw/zinc/65/04/11/384650411.db2.gz KNRRVDSIDHUKPT-UHFFFAOYSA-N 0 0 212.050 1.800 50 0 BDAARN Brc1ncc2scnc2n1 ZINC000082370082 384675750 /nfs/dbraw/zinc/67/57/50/384675750.db2.gz UALKMFDRNTUEQG-UHFFFAOYSA-N 0 0 216.063 1.849 50 0 BDAARN CC(=O)NCCNC(=O)c1ccc(C)c(F)c1 ZINC000057568270 384684979 /nfs/dbraw/zinc/68/49/79/384684979.db2.gz ZRPKQFAXKLZULN-UHFFFAOYSA-N 0 0 238.262 1.000 50 0 BDAARN Cc1nnc2c(=S)[nH]c3ccccc3n12 ZINC000021730058 384689367 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387869095 /nfs/dbraw/zinc/86/90/95/387869095.db2.gz PPXCGMOIZWOPRO-HNNXBMFYSA-N 0 0 225.244 1.405 50 0 BDAARN O=C(c1cccc(F)c1)N1CCc2[nH]cnc2C1 ZINC000065164130 387878498 /nfs/dbraw/zinc/87/84/98/387878498.db2.gz FONIGVCBHZGLKJ-UHFFFAOYSA-N 0 0 245.257 1.747 50 0 BDAARN Cc1cc(C(=O)[O-])c(C)n1CC[NH+]1CCCC1 ZINC000032919074 177822918 /nfs/dbraw/zinc/82/29/18/177822918.db2.gz FXWGQVYAXZDDPC-UHFFFAOYSA-N 0 0 236.315 1.899 50 0 BDAARN Cc1cc(C(=O)Nc2cncc(F)c2)no1 ZINC000336344760 177819960 /nfs/dbraw/zinc/81/99/60/177819960.db2.gz KBLSATLLUUYJNZ-UHFFFAOYSA-N 0 0 221.191 1.769 50 0 BDAARN CCN(CC)c1ccc(NS(C)(=O)=O)cn1 ZINC000036352858 387971170 /nfs/dbraw/zinc/97/11/70/387971170.db2.gz QGGSIUQGRUWQMR-UHFFFAOYSA-N 0 0 243.332 1.299 50 0 BDAARN Cc1cc(C(=O)N[C@H](C)c2cccnc2)on1 ZINC000048325305 177811702 /nfs/dbraw/zinc/81/17/02/177811702.db2.gz RTVDWPYLIXHYRY-SECBINFHSA-N 0 0 231.255 1.869 50 0 BDAARN Cc1csc(CNC(=O)c2cc(C)n[nH]2)n1 ZINC000048688183 177795193 /nfs/dbraw/zinc/79/51/93/177795193.db2.gz NNYQSFCEVVTHAJ-UHFFFAOYSA-N 0 0 236.300 1.413 50 0 BDAARN CCOc1ccc(C(=O)N(C)CCOC)cc1 ZINC000055930731 388004679 /nfs/dbraw/zinc/00/46/79/388004679.db2.gz PTDQMFNKGXUJDQ-UHFFFAOYSA-N 0 0 237.299 1.804 50 0 BDAARN CCN(CC)S(=O)(=O)NC1CCCCC1 ZINC000065493847 388017840 /nfs/dbraw/zinc/01/78/40/388017840.db2.gz SJWZDMZCLJPTSB-UHFFFAOYSA-N 0 0 234.365 1.495 50 0 BDAARN COC(=O)CNC(=O)c1cc2ccccc2n1C ZINC000036369871 388018472 /nfs/dbraw/zinc/01/84/72/388018472.db2.gz MRIRGKVUYCQFCT-UHFFFAOYSA-N 0 0 246.266 1.081 50 0 biogenic BDAARN Cc1ccc(Cn2cnnc2[S@](C)=O)cc1 ZINC000071804133 388114772 /nfs/dbraw/zinc/11/47/72/388114772.db2.gz AOYMHSZQUXYPAY-MRXNPFEDSA-N 0 0 235.312 1.372 50 0 BDAARN O=S(=O)(/C=C/c1ccccc1)NC1CC1 ZINC000007375382 388084690 /nfs/dbraw/zinc/08/46/90/388084690.db2.gz HTNBBLMJVQAGFR-CMDGGOBGSA-N 0 0 223.297 1.739 50 0 BDAARN CCOc1ccc(-c2nn[nH]n2)cc1Cl ZINC000071531857 388097334 /nfs/dbraw/zinc/09/73/34/388097334.db2.gz JVVQPRSWLWSUHA-UHFFFAOYSA-N 0 0 224.651 1.919 50 0 BDAARN COC[C@H](C)NC(=O)Nc1nccs1 ZINC000065587528 388097996 /nfs/dbraw/zinc/09/79/96/388097996.db2.gz JXDQTZDABIZNHG-LURJTMIESA-N 0 0 215.278 1.300 50 0 BDAARN CCOCCS(=O)(=O)c1ccccc1 ZINC000013487936 388148079 /nfs/dbraw/zinc/14/80/79/388148079.db2.gz OJUKHYWBVLWQIH-UHFFFAOYSA-N 0 0 214.286 1.497 50 0 BDAARN Cc1nc(Cc2ccc(-n3cnnc3)cc2)n[nH]1 ZINC000065384714 388260705 /nfs/dbraw/zinc/26/07/05/388260705.db2.gz MCSXOYHAVNBFIK-UHFFFAOYSA-N 0 0 240.270 1.285 50 0 BDAARN Cc1cc(C(=O)N2C[C@H](C)OC[C@@H]2C)on1 ZINC000045447716 177770233 /nfs/dbraw/zinc/77/02/33/177770233.db2.gz SPBGCUHBQBJBSU-IUCAKERBSA-N 0 0 224.260 1.232 50 0 BDAARN Cc1cnc(COc2coc(C)cc2=O)o1 ZINC000170619163 388258972 /nfs/dbraw/zinc/25/89/72/388258972.db2.gz DSPGPJUZDDFIGQ-UHFFFAOYSA-N 0 0 221.212 1.824 50 0 BDAARN Cc1cc(CCNC(=O)c2cccnc2)nn1C ZINC000240122398 388233978 /nfs/dbraw/zinc/23/39/78/388233978.db2.gz VYIYOLQZLZTPQA-UHFFFAOYSA-N 0 0 244.298 1.096 50 0 BDAARN COCc1nc(C)cc(N2CCC(=O)[C@@H](C)C2)n1 ZINC000170601929 388241122 /nfs/dbraw/zinc/24/11/22/388241122.db2.gz QTAJOJYHHLXTSD-VIFPVBQESA-N 0 0 249.314 1.347 50 0 BDAARN CC[C@H]1C[C@H](C(=O)N2CCCCO2)CCO1 ZINC000170603944 388245088 /nfs/dbraw/zinc/24/50/88/388245088.db2.gz HUPHXPAOLWXDSF-MNOVXSKESA-N 0 0 227.304 1.746 50 0 BDAARN Cn1ncc2c1nc(N1CCC[C@H]3C[C@H]31)[nH]c2=O ZINC000521394177 256603015 /nfs/dbraw/zinc/60/30/15/256603015.db2.gz HBYSJYZZFFHKTJ-IONNQARKSA-N 0 0 245.286 1.058 50 0 BDAARN C[N@H+](Cc1ccc(C(=O)[O-])cc1)CC1(CO)CC1 ZINC000065396559 388275830 /nfs/dbraw/zinc/27/58/30/388275830.db2.gz MXRWUFMGWCSCIA-UHFFFAOYSA-N 0 0 249.310 1.589 50 0 BDAARN O=C1NC(=S)N[C@H]1Cc1c[nH]c2ccccc12 ZINC000028526336 388346366 /nfs/dbraw/zinc/34/63/66/388346366.db2.gz MPLRRPKKFHUEEL-JTQLQIEISA-N 0 0 245.307 1.083 50 0 in-vitro BDAARN C[C@@H](CCO)NC(=O)c1c(O)cccc1F ZINC000131426885 388346638 /nfs/dbraw/zinc/34/66/38/388346638.db2.gz OLIVWOGHBGNEDC-ZETCQYMHSA-N 0 0 227.235 1.032 50 0 BDAARN CC(C)(C)C(=O)NC[C@@H](O)c1ccsc1 ZINC000056906113 388354436 /nfs/dbraw/zinc/35/44/36/388354436.db2.gz SFFHEMXRUMVHBV-SECBINFHSA-N 0 0 227.329 1.944 50 0 BDAARN CCS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000057464767 388360895 /nfs/dbraw/zinc/36/08/95/388360895.db2.gz DOWKCHLVJKJWBO-LPEHRKFASA-N 0 0 219.350 1.750 50 0 BDAARN CC(C)OC(=O)C(=O)Nc1ccccc1 ZINC000003190996 388368213 /nfs/dbraw/zinc/36/82/13/388368213.db2.gz MJPLPRYORYZQEN-UHFFFAOYSA-N 0 0 207.229 1.577 50 0 BDAARN CN(CCO)C(=O)Nc1cc(C(C)(C)C)on1 ZINC000076020129 388368867 /nfs/dbraw/zinc/36/88/67/388368867.db2.gz ZVUNAOUPAHSQCZ-UHFFFAOYSA-N 0 0 241.291 1.428 50 0 BDAARN C(=NNc1ncnc2[nH]cnc21)c1ccncc1 ZINC000254819583 388369737 /nfs/dbraw/zinc/36/97/37/388369737.db2.gz VSUISSQJCHNTLD-UHFFFAOYSA-N 0 0 239.242 1.194 50 0 BDAARN COc1nn(C)cc1C(=O)NC1CCCC1 ZINC000009069622 388374135 /nfs/dbraw/zinc/37/41/35/388374135.db2.gz HPRIDEMTXLTDRF-UHFFFAOYSA-N 0 0 223.276 1.101 50 0 BDAARN Cc1c(C(N)=O)nnn1-c1cc(F)ccc1C ZINC000067264025 388405561 /nfs/dbraw/zinc/40/55/61/388405561.db2.gz VIUVLFJFDMSPRT-UHFFFAOYSA-N 0 0 234.234 1.122 50 0 BDAARN COC(=O)c1cc2c(ccn(C)c2=O)nc1C ZINC000038784119 388406029 /nfs/dbraw/zinc/40/60/29/388406029.db2.gz ZWIAXXFTWJFMJL-UHFFFAOYSA-N 0 0 232.239 1.029 50 0 biogenic BDAARN CCONC(=O)[C@@H]1C[C@@H]1c1ccccc1F ZINC000058477004 388384064 /nfs/dbraw/zinc/38/40/64/388384064.db2.gz MTQHHQCOKDUHSI-NXEZZACHSA-N 0 0 223.247 1.997 50 0 BDAARN CC(=O)O[C@@H]1Cc2ccccc2C[C@H]1OC(C)=O ZINC000032161294 388392276 /nfs/dbraw/zinc/39/22/76/388392276.db2.gz LNIOFEGBUCXRQW-ZIAGYGMSSA-N 0 0 248.278 1.649 50 0 BDAARN C[C@H](CC(=O)NCC(C)(C)C(N)=O)C1CC1 ZINC000071830053 388446460 /nfs/dbraw/zinc/44/64/60/388446460.db2.gz SCDDRVLQKZXVRD-MRVPVSSYSA-N 0 0 226.320 1.050 50 0 BDAARN C[C@@H](CC(=O)NCC(C)(C)C(N)=O)C1CC1 ZINC000071830051 388446654 /nfs/dbraw/zinc/44/66/54/388446654.db2.gz SCDDRVLQKZXVRD-QMMMGPOBSA-N 0 0 226.320 1.050 50 0 BDAARN CC(C)(C)CCCCNC(=O)c1cn[nH]n1 ZINC000071847590 388446692 /nfs/dbraw/zinc/44/66/92/388446692.db2.gz UAVHUCWGSOQMTK-UHFFFAOYSA-N 0 0 224.308 1.751 50 0 BDAARN O=C(NC/C=C/c1cccnc1)[C@H]1CCCOC1 ZINC000515049495 388461054 /nfs/dbraw/zinc/46/10/54/388461054.db2.gz OYWDRDAZWVATIF-NDRDAGNVSA-N 0 0 246.310 1.638 50 0 BDAARN CCNC(=O)N1CCC[C@@H]1c1ccncc1 ZINC000193861887 388466986 /nfs/dbraw/zinc/46/69/86/388466986.db2.gz LZBYQWZFWVPEDZ-LLVKDONJSA-N 0 0 219.288 1.948 50 0 BDAARN Cc1cnn(Cc2ccc(F)c(F)c2)c(=O)c1 ZINC000195434686 388471458 /nfs/dbraw/zinc/47/14/58/388471458.db2.gz LMYQNEUVHRRQJA-UHFFFAOYSA-N 0 0 236.221 1.878 50 0 BDAARN COC(=O)[C@H](C)NC(=O)C[C@H](C)C(C)C ZINC000067793812 388407695 /nfs/dbraw/zinc/40/76/95/388407695.db2.gz CYHQVPIQITZORV-IUCAKERBSA-N 0 0 215.293 1.346 50 0 BDAARN c1cn(CCc2c[nH]cn2)c([C@@H]2CCOC2)n1 ZINC000067884724 388408307 /nfs/dbraw/zinc/40/83/07/388408307.db2.gz LEJCIDZMNRHZKD-SNVBAGLBSA-N 0 0 232.287 1.353 50 0 BDAARN COC(=O)[C@H]1CC[C@@](C)(C(=O)OC)C1(C)C ZINC000000160445 388414640 /nfs/dbraw/zinc/41/46/40/388414640.db2.gz JTQKJWYDOXYYBH-PELKAZGASA-N 0 0 228.288 1.775 50 0 BDAARN Cn1ccnc1CN1CCO[C@@H]2CCCC[C@H]21 ZINC000245285122 388414937 /nfs/dbraw/zinc/41/49/37/388414937.db2.gz VXMYHKUBCFAISB-VXGBXAGGSA-N 0 0 235.331 1.564 50 0 BDAARN CSc1ncccc1C(=O)N1CCOCC1 ZINC000040460684 388416893 /nfs/dbraw/zinc/41/68/93/388416893.db2.gz XEWSLZWDOZTQGQ-UHFFFAOYSA-N 0 0 238.312 1.276 50 0 BDAARN C[C@H](NC(=O)Nc1cccnc1)[C@@H]1CCCO1 ZINC000040497843 388418342 /nfs/dbraw/zinc/41/83/42/388418342.db2.gz WVPXSTJEPRBWNN-ONGXEEELSA-N 0 0 235.287 1.771 50 0 BDAARN CC(C)C[C@@H](CO)NC(=O)N[C@@H]1CC=CCC1 ZINC000195541809 388479433 /nfs/dbraw/zinc/47/94/33/388479433.db2.gz DEQUFGFYXRJMCT-NEPJUHHUSA-N 0 0 240.347 1.801 50 0 BDAARN Cc1cn2nc(NCCn3cccn3)sc2n1 ZINC000069982066 388432536 /nfs/dbraw/zinc/43/25/36/388432536.db2.gz UGOXKFUKHINDHT-UHFFFAOYSA-N 0 0 248.315 1.408 50 0 BDAARN CC(=O)N1CCN(C(=O)c2ccccc2C)CC1 ZINC000041397723 388436148 /nfs/dbraw/zinc/43/61/48/388436148.db2.gz KMFCZCHWGKNWCT-UHFFFAOYSA-N 0 0 246.310 1.299 50 0 BDAARN CS(=O)(=O)NC1(c2ccc(F)cc2)CC1 ZINC000041531948 388437501 /nfs/dbraw/zinc/43/75/01/388437501.db2.gz IDHYJAVOVAOLOF-UHFFFAOYSA-N 0 0 229.276 1.364 50 0 BDAARN c1cncc(-c2nc3c4c(ncn3n2)CCC4)c1 ZINC000009577376 388437660 /nfs/dbraw/zinc/43/76/60/388437660.db2.gz WIFJZGJTLBQUOP-UHFFFAOYSA-N 0 0 237.266 1.675 50 0 BDAARN O=C1C/C(=C\c2ccc3[nH]ccc3c2)C(=O)N1 ZINC000070666628 388439056 /nfs/dbraw/zinc/43/90/56/388439056.db2.gz XTRATUSFCGKHKC-UXBLZVDNSA-N 0 0 226.235 1.598 50 0 biogenic BDAARN CC[C@](C)(CO)CNc1nc(C)cnc1C ZINC000195563938 388488022 /nfs/dbraw/zinc/48/80/22/388488022.db2.gz GLFVYEZKQQLIKS-LBPRGKRZSA-N 0 0 223.320 1.914 50 0 BDAARN C[C@H](O)CN(C)c1ccc(OC(F)F)cn1 ZINC000195575085 388495118 /nfs/dbraw/zinc/49/51/18/388495118.db2.gz DHUVYGVFQSTOOT-ZETCQYMHSA-N 0 0 232.230 1.500 50 0 BDAARN CC(=O)N[C@H]1CC[C@H](Oc2ccccn2)CC1 ZINC000252537434 388509183 /nfs/dbraw/zinc/50/91/83/388509183.db2.gz LDZVEDSXRAKYLI-HAQNSBGRSA-N 0 0 234.299 1.908 50 0 BDAARN Cc1ccc(CN2C[C@H](CO)OC[C@H]2C)c(C)c1 ZINC000253370402 388589371 /nfs/dbraw/zinc/58/93/71/388589371.db2.gz QIGWNQKIPVSOLE-UKRRQHHQSA-N 0 0 249.354 1.885 50 0 BDAARN CCSCCCNC(=O)N[C@H]1CCSC1 ZINC000253398628 388590167 /nfs/dbraw/zinc/59/01/67/388590167.db2.gz GYDKBTCTSVURMG-VIFPVBQESA-N 0 0 248.417 1.934 50 0 BDAARN COc1ccc(C[C@@H]2COC(=O)C2)cc1 ZINC000066091330 388590472 /nfs/dbraw/zinc/59/04/72/388590472.db2.gz YGCMWCWWGSFPLE-JTQLQIEISA-N 0 0 206.241 1.801 50 0 BDAARN Cc1cc(CCNC(=O)c2cccs2)nn1C ZINC000253407283 388591121 /nfs/dbraw/zinc/59/11/21/388591121.db2.gz VUOUNBMWJVTOLE-UHFFFAOYSA-N 0 0 249.339 1.763 50 0 BDAARN Cc1ccc(F)cc1CN(C)c1nncn1C ZINC000253415648 388591942 /nfs/dbraw/zinc/59/19/42/388591942.db2.gz RAZOVVLBSVMPLN-UHFFFAOYSA-N 0 0 234.278 1.899 50 0 BDAARN CC(=O)CC1(C(=O)N2CCSCC2)CCC1 ZINC000253421041 388592088 /nfs/dbraw/zinc/59/20/88/388592088.db2.gz OMPPNXLRFYFQGV-UHFFFAOYSA-N 0 0 241.356 1.711 50 0 BDAARN CC(C)CCO[C@H](C)C(=O)Nc1ncn(C)n1 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/nfs/dbraw/zinc/69/30/34/342693034.db2.gz BDHHGXVSPCUBKP-UHFFFAOYSA-N 0 0 237.288 1.397 50 0 BDAARN Cc1cc(C(=O)NCc2cccs2)no1 ZINC000001053645 342696474 /nfs/dbraw/zinc/69/64/74/342696474.db2.gz MIFAGBVWVHQZST-UHFFFAOYSA-N 0 0 222.269 1.975 50 0 BDAARN Cc1cc(C(=O)NN2CCOCC2)cs1 ZINC000001055678 342696547 /nfs/dbraw/zinc/69/65/47/342696547.db2.gz XOQAAVOIMTVWFR-UHFFFAOYSA-N 0 0 226.301 1.034 50 0 BDAARN COC(OC)c1ccnc(-c2ccccn2)n1 ZINC000001383701 342699483 /nfs/dbraw/zinc/69/94/83/342699483.db2.gz DBMUZCJSJRGHOC-UHFFFAOYSA-N 0 0 231.255 1.830 50 0 BDAARN CS[C@@H](C)C(=O)N(C)Cc1cc(C)on1 ZINC000043036279 342700044 /nfs/dbraw/zinc/70/00/44/342700044.db2.gz LDUCLEWGQXODCG-QMMMGPOBSA-N 0 0 228.317 1.693 50 0 BDAARN Cc1nc(N)oc1[C@H](O)c1ccccc1 ZINC000001400772 342700157 /nfs/dbraw/zinc/70/01/57/342700157.db2.gz FASVISFMVZDJNP-SECBINFHSA-N 0 0 204.229 1.647 50 0 BDAARN CC(C)(C)OC(=O)N1CCCC(=O)CC1 ZINC000001433369 342700947 /nfs/dbraw/zinc/70/09/47/342700947.db2.gz PMLBUVZPRKXMOX-UHFFFAOYSA-N 0 0 213.277 1.977 50 0 in-vitro BDAARN CCC[C@]1(c2ccccc2)NC(=O)NC1=O ZINC000001587775 342704460 /nfs/dbraw/zinc/70/44/60/342704460.db2.gz NLEOJRZVVDXEBJ-GFCCVEGCSA-N 0 0 218.256 1.521 50 0 BDAARN O=C1NC(=O)[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000001661287 342707243 /nfs/dbraw/zinc/70/72/43/342707243.db2.gz IIYSBQAYCYDHQX-SSDOTTSWSA-N 0 0 245.065 1.874 50 0 BDAARN [NH3+][C@H](Cc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000001653228 342707320 /nfs/dbraw/zinc/70/73/20/342707320.db2.gz GWHQTNKPTXDNRM-MRVPVSSYSA-N 0 0 234.082 1.948 50 0 BDAARN [NH3+][C@H](C(=O)[O-])c1cc(F)c(F)c(F)c1 ZINC000002382060 342719399 /nfs/dbraw/zinc/71/93/99/342719399.db2.gz SKPOIZISALNBFF-ZETCQYMHSA-N 0 0 205.135 1.188 50 0 BDAARN COC(=O)COc1ccc(Cl)cc1 ZINC000001692357 342709496 /nfs/dbraw/zinc/70/94/96/342709496.db2.gz OSGZHKYFZSNKRI-UHFFFAOYSA-N 0 0 200.621 1.892 50 0 BDAARN Fc1ncccc1I ZINC000002384102 342719546 /nfs/dbraw/zinc/71/95/46/342719546.db2.gz WCDCAXVNBOLWNO-UHFFFAOYSA-N 0 0 222.988 1.825 50 0 BDAARN O=c1[nH]c2ccc(Br)cc2[nH]1 ZINC000002387519 342719724 /nfs/dbraw/zinc/71/97/24/342719724.db2.gz VWIGEYVTDXNDHV-UHFFFAOYSA-N 0 0 213.034 1.619 50 0 BDAARN Cc1oc(C(C)(C)C)cc1C(=O)NCCO ZINC000002061547 342715556 /nfs/dbraw/zinc/71/55/56/342715556.db2.gz KDMYZZMHLZSQHV-UHFFFAOYSA-N 0 0 225.288 1.608 50 0 BDAARN C[C@@]1(c2ccc(F)c(F)c2)NC(=O)NC1=O ZINC000004218775 342744585 /nfs/dbraw/zinc/74/45/85/342744585.db2.gz RVUHQJGSERLRFQ-JTQLQIEISA-N 0 0 226.182 1.019 50 0 BDAARN [NH3+][C@@H](C(=O)[O-])c1ccc(F)c(Cl)c1 ZINC000004242536 342745450 /nfs/dbraw/zinc/74/54/50/342745450.db2.gz DVSWHHQDQJPPBH-SSDOTTSWSA-N 0 0 203.600 1.564 50 0 in-vivo BDAARN CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC ZINC000004344319 342746925 /nfs/dbraw/zinc/74/69/25/342746925.db2.gz MPLDLMYNRCYIIL-BDAKNGLRSA-N 0 0 244.335 1.672 50 0 BDAARN COC(=O)CSc1ncn(-c2ccccc2)n1 ZINC000004512116 342748563 /nfs/dbraw/zinc/74/85/63/342748563.db2.gz SHLKJVBIJFVZTA-UHFFFAOYSA-N 0 0 249.295 1.532 50 0 BDAARN [NH3+][C@H](Cc1cccc(OC(F)(F)F)c1)C(=O)[O-] ZINC000002528417 342722970 /nfs/dbraw/zinc/72/29/70/342722970.db2.gz NIONQVYUGGCUHI-MRVPVSSYSA-N 0 0 249.188 1.540 50 0 BDAARN Cn1nc(-c2ccc(F)cc2F)cc1N ZINC000002548704 342723771 /nfs/dbraw/zinc/72/37/71/342723771.db2.gz KKJUZXZGURNPFX-UHFFFAOYSA-N 0 0 209.199 1.948 50 0 BDAARN O=C1Cc2cccc(Br)c2N1 ZINC000002577881 342725219 /nfs/dbraw/zinc/72/52/19/342725219.db2.gz WSUWXWBRIBGIQT-UHFFFAOYSA-N 0 0 212.046 1.944 50 0 BDAARN [NH3+][C@H](C(=O)[O-])c1cccc2ccccc21 ZINC000002582468 342725492 /nfs/dbraw/zinc/72/54/92/342725492.db2.gz SCDZHZMVNQDLCM-NSHDSACASA-N 0 0 201.225 1.924 50 0 BDAARN CCc1nc(N)nc2c1C(=O)CC(C)(C)C2 ZINC000004614349 342749665 /nfs/dbraw/zinc/74/96/65/342749665.db2.gz HDUOQUWAAUWSSY-UHFFFAOYSA-N 0 0 219.288 1.776 50 0 BDAARN CC(=O)c1ccc(OCC(=O)N(C)C)cc1 ZINC000003294785 342732191 /nfs/dbraw/zinc/73/21/91/342732191.db2.gz KOQVBLNNUYSLCR-UHFFFAOYSA-N 0 0 221.256 1.356 50 0 BDAARN O=C([C@H]1CNc2ccccc2O1)N1CCCCC1 ZINC000003888886 342739169 /nfs/dbraw/zinc/73/91/69/342739169.db2.gz OAQWVCPONCDVHR-CYBMUJFWSA-N 0 0 246.310 1.872 50 0 BDAARN CN(c1nnc(N)s1)C1CCCCC1 ZINC000003913689 342739755 /nfs/dbraw/zinc/73/97/55/342739755.db2.gz VBEHGFJVPHWMIR-UHFFFAOYSA-N 0 0 212.322 1.889 50 0 aggregator BDAARN O=C(CCn1cncn1)Nc1ccc(F)cc1 ZINC000004785080 342752159 /nfs/dbraw/zinc/75/21/59/342752159.db2.gz CPVHPLXRSOEVSX-UHFFFAOYSA-N 0 0 234.234 1.446 50 0 BDAARN CN(C)S(=O)(=O)Cc1ccc(Cl)cc1 ZINC000004814281 342752576 /nfs/dbraw/zinc/75/25/76/342752576.db2.gz FZZWXOCIIJTWAK-UHFFFAOYSA-N 0 0 233.720 1.731 50 0 BDAARN CSc1nc(NCC(C)C)nc(N(C)C)n1 ZINC000004850803 342753346 /nfs/dbraw/zinc/75/33/46/342753346.db2.gz LZWJAEVIHQLJPL-UHFFFAOYSA-N 0 0 241.364 1.727 50 0 BDAARN Cc1nc(C)n([C@@H](C)CNC(=O)c2ccco2)n1 ZINC000004988317 342755683 /nfs/dbraw/zinc/75/56/83/342755683.db2.gz JKBZECBTDDHFNG-QMMMGPOBSA-N 0 0 248.286 1.479 50 0 BDAARN CCOc1cccc(CNc2nn[nH]n2)c1 ZINC000005019199 342756521 /nfs/dbraw/zinc/75/65/21/342756521.db2.gz KRTGBEQBDGFXBY-UHFFFAOYSA-N 0 0 219.248 1.211 50 0 BDAARN CC1(C)Cc2nc3[nH]nc(N)c3cc2CO1 ZINC000005075158 342757672 /nfs/dbraw/zinc/75/76/72/342757672.db2.gz WAPCXVYXZOMTJM-UHFFFAOYSA-N 0 0 218.260 1.391 50 0 BDAARN CC(C)N1CCN(C(=O)c2cccnc2)CC1 ZINC000055009907 398283855 /nfs/dbraw/zinc/28/38/55/398283855.db2.gz WRPMSULKWKXVGQ-UHFFFAOYSA-N 0 0 233.315 1.248 50 0 BDAARN C[C@@H](Cn1ccnc1)NC(=O)C[C@H]1C=CCC1 ZINC000042512991 342778016 /nfs/dbraw/zinc/77/80/16/342778016.db2.gz VTYSRYUVPRMYMI-RYUDHWBXSA-N 0 0 233.315 1.744 50 0 BDAARN CCOc1ccc(C(=O)C[C@H]([NH3+])C(=O)[O-])cc1 ZINC000005196902 342759901 /nfs/dbraw/zinc/75/99/01/342759901.db2.gz QBBNWCTXXOGLFR-JTQLQIEISA-N 0 0 237.255 1.070 50 0 BDAARN CCN1CCN(C(=O)c2ccco2)CC1 ZINC000005455959 342764233 /nfs/dbraw/zinc/76/42/33/342764233.db2.gz DPFZNKFALBEQBH-UHFFFAOYSA-N 0 0 208.261 1.057 50 0 BDAARN CCOC(=O)C(=O)NC1CCCCCC1 ZINC000005592094 342766736 /nfs/dbraw/zinc/76/67/36/342766736.db2.gz WKRCGJWGUDSIHW-UHFFFAOYSA-N 0 0 213.277 1.389 50 0 BDAARN Nc1ccccc1C(=O)Nc1ccncc1 ZINC000005616565 342767395 /nfs/dbraw/zinc/76/73/95/342767395.db2.gz ARCHKMRCNMSPDH-UHFFFAOYSA-N 0 0 213.240 1.916 50 0 BDAARN Cc1ccc(C(=O)N[C@H]2CCSC2=O)cc1 ZINC000000271621 178434855 /nfs/dbraw/zinc/43/48/55/178434855.db2.gz IRZBZLHRVXYWPV-JTQLQIEISA-N 0 0 235.308 1.757 50 0 BDAARN Fc1ccc([C@@H]2[NH2+]CCc3nc[nH]c32)cc1 ZINC000005886640 342771149 /nfs/dbraw/zinc/77/11/49/342771149.db2.gz ORABCGATFDOVFL-NSHDSACASA-N 0 0 217.247 1.784 50 0 BDAARN O=c1oc2ccc(Cl)cc2n1CCO ZINC000006222134 342775228 /nfs/dbraw/zinc/77/52/28/342775228.db2.gz CALUMUONJCYTQK-UHFFFAOYSA-N 0 0 213.620 1.240 50 0 BDAARN CCN(c1ccccc1)c1ncnc(N)n1 ZINC000004737051 342751515 /nfs/dbraw/zinc/75/15/15/342751515.db2.gz OIFLHARKGCWBOH-UHFFFAOYSA-N 0 0 215.260 1.612 50 0 BDAARN C[C@@H](O)c1cccc(NC(=O)[C@H]2CCCO2)c1 ZINC000008723307 342803444 /nfs/dbraw/zinc/80/34/44/342803444.db2.gz YREGUOIXHMAUQI-BXKDBHETSA-N 0 0 235.283 1.857 50 0 BDAARN CC(C)(C)OC(=O)N[C@H]1CCn2nccc2C1 ZINC000253472196 398286881 /nfs/dbraw/zinc/28/68/81/398286881.db2.gz KAQOAVGMXSGYJH-VIFPVBQESA-N 0 0 237.303 1.723 50 0 BDAARN C[C@@H](O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 ZINC000008723305 342803517 /nfs/dbraw/zinc/80/35/17/342803517.db2.gz YREGUOIXHMAUQI-SKDRFNHKSA-N 0 0 235.283 1.857 50 0 BDAARN COCc1[nH]nc(N)c1-c1ccccc1 ZINC000006690919 342780954 /nfs/dbraw/zinc/78/09/54/342780954.db2.gz REIKKMUTPQYVNL-UHFFFAOYSA-N 0 0 203.245 1.805 50 0 BDAARN C[C@H](NC(=O)Cc1ccccc1)[C@@H]1CCCO1 ZINC000006700159 342781159 /nfs/dbraw/zinc/78/11/59/342781159.db2.gz AVSMEBRTAXMLQK-AAEUAGOBSA-N 0 0 233.311 1.913 50 0 BDAARN Cc1ccc(NS(C)(=O)=O)cc1F ZINC000006730927 342781618 /nfs/dbraw/zinc/78/16/18/342781618.db2.gz HBYKKLHGXQITRT-UHFFFAOYSA-N 0 0 203.238 1.506 50 0 BDAARN CC(C)(C)OC(=O)NCC(=O)N1CCCC1 ZINC000008700979 342802885 /nfs/dbraw/zinc/80/28/85/342802885.db2.gz DZAHFKXYHADASJ-UHFFFAOYSA-N 0 0 228.292 1.134 50 0 BDAARN CCc1ccc(C(=O)Nc2nc(C)nn2C)o1 ZINC000097374347 342790941 /nfs/dbraw/zinc/79/09/41/342790941.db2.gz HQGQAYNBOJQLME-UHFFFAOYSA-N 0 0 234.259 1.531 50 0 BDAARN CCCC[C@H](CC)C(=O)NN1CCOCC1 ZINC000002737658 342792256 /nfs/dbraw/zinc/79/22/56/342792256.db2.gz FHLQXCJORJWIKY-NSHDSACASA-N 0 0 228.336 1.566 50 0 BDAARN Cn1ccnc1Sc1ccc(C=O)o1 ZINC000009187434 342809371 /nfs/dbraw/zinc/80/93/71/342809371.db2.gz OFIUGKSOUKRVMB-UHFFFAOYSA-N 0 0 208.242 1.977 50 0 BDAARN Cc1oc(C)c(C(=O)NCCCC(N)=O)c1C ZINC000043110980 342811619 /nfs/dbraw/zinc/81/16/19/342811619.db2.gz FTCBXSVCTUCIQS-UHFFFAOYSA-N 0 0 238.287 1.200 50 0 BDAARN c1nc2ncnc(N[C@@H]3CCSC3)c2[nH]1 ZINC000032547881 342814559 /nfs/dbraw/zinc/81/45/59/342814559.db2.gz CMTIFDNEPDVQKK-ZCFIWIBFSA-N 0 0 221.289 1.270 50 0 BDAARN Cc1ccc(C(=O)O[C@H]2CCOC2=O)s1 ZINC000003255505 178444678 /nfs/dbraw/zinc/44/46/78/178444678.db2.gz XLBPXSRCJNRDPS-ZETCQYMHSA-N 0 0 226.253 1.529 50 0 BDAARN Cc1cc(C)n(C[C@@H](C)NC(=O)c2ccco2)n1 ZINC000008844815 342805250 /nfs/dbraw/zinc/80/52/50/342805250.db2.gz SFQDZIMWUYKNSN-SNVBAGLBSA-N 0 0 247.298 1.911 50 0 BDAARN O=C(NC1=NC(=O)CS1)NC1CCCCC1 ZINC000008995705 342806744 /nfs/dbraw/zinc/80/67/44/342806744.db2.gz YXYPALLGJFCPDZ-UHFFFAOYSA-N 0 0 241.316 1.248 50 0 BDAARN Cc1ccc(CCCNS(C)(=O)=O)cc1 ZINC000010110520 342834281 /nfs/dbraw/zinc/83/42/81/342834281.db2.gz GBFFRCBOKMYZEC-UHFFFAOYSA-N 0 0 227.329 1.477 50 0 BDAARN CC(C)(C)NS(=O)(=O)c1ccc(F)c(N)c1 ZINC000011801368 342843547 /nfs/dbraw/zinc/84/35/47/342843547.db2.gz YBBCWGDMCUMJAM-UHFFFAOYSA-N 0 0 246.307 1.485 50 0 BDAARN COC(=O)[C@H]1O[C@@]1(C)c1cccc(C)c1 ZINC000059442554 539014204 /nfs/dbraw/zinc/01/42/04/539014204.db2.gz DJBVZBCKZBTHDC-PWSUYJOCSA-N 0 0 206.241 1.782 50 0 BDAARN COC(=O)Cn1c(=N)sc2cc(F)ccc21 ZINC000011919950 342844528 /nfs/dbraw/zinc/84/45/28/342844528.db2.gz VQJXVHFTYZCRAT-UHFFFAOYSA-N 0 0 240.259 1.494 50 0 BDAARN Nc1cccc(C(=O)NC[C@H]2CCCO2)c1 ZINC000012138125 342847052 /nfs/dbraw/zinc/84/70/52/342847052.db2.gz LPRUUUWIXZFJRB-LLVKDONJSA-N 0 0 220.272 1.178 50 0 BDAARN CN1c2ccccc2C(=O)N2CCC[C@H]2C1=O ZINC000012296517 342848694 /nfs/dbraw/zinc/84/86/94/342848694.db2.gz OWLRIHUHKJIHNS-NSHDSACASA-N 0 0 230.267 1.268 50 0 biogenic BDAARN Fc1cccc(Cl)c1Cc1nn[nH]n1 ZINC000012359635 342850224 /nfs/dbraw/zinc/85/02/24/342850224.db2.gz KSDYLDZZRANLBM-UHFFFAOYSA-N 0 0 212.615 1.583 50 0 BDAARN Nc1cc(=O)[nH]c(=S)n1Cc1ccco1 ZINC000012374916 342850365 /nfs/dbraw/zinc/85/03/65/342850365.db2.gz BCFFDFRKPXYIEA-UHFFFAOYSA-N 0 0 223.257 1.129 50 0 BDAARN O=c1c2ccc[nH]c-2nc(=S)n1C1CC1 ZINC000012505240 342852759 /nfs/dbraw/zinc/85/27/59/342852759.db2.gz SXWGBCJORGTRKE-UHFFFAOYSA-N 0 0 219.269 1.415 50 0 BDAARN Cc1cc(C)nc(CCNc2cnccn2)n1 ZINC000032587294 342853196 /nfs/dbraw/zinc/85/31/96/342853196.db2.gz GKLLCWWPACEBBB-UHFFFAOYSA-N 0 0 229.287 1.538 50 0 BDAARN O=C(c1ccc2nccnc2c1)N1CCCC1 ZINC000012914120 342861091 /nfs/dbraw/zinc/86/10/91/342861091.db2.gz ALJNIHFPBNQNRK-UHFFFAOYSA-N 0 0 227.267 1.866 50 0 BDAARN Cc1ccccc1NC(=O)Cn1ccccc1=O ZINC000013022326 342863125 /nfs/dbraw/zinc/86/31/25/342863125.db2.gz LZNFTBOQEPPVSW-UHFFFAOYSA-N 0 0 242.278 1.795 50 0 BDAARN CN1C[C@@](C)(O)C(=O)C[C@H]1/C=C/c1ccccc1 ZINC000004468811 342872150 /nfs/dbraw/zinc/87/21/50/342872150.db2.gz DHFSZVAQOILKKU-UKQHYNNHSA-N 0 0 245.322 1.724 50 0 BDAARN C[C@@H](Sc1ccccc1)C(=O)N[C@@H](C)CO ZINC000032803294 342876601 /nfs/dbraw/zinc/87/66/01/342876601.db2.gz FCQZWOYMPSHEIK-VHSXEESVSA-N 0 0 239.340 1.664 50 0 BDAARN Cc1ccc(NC(=O)N2CCC[C@@H](O)C2)cc1 ZINC000012894098 342860149 /nfs/dbraw/zinc/86/01/49/342860149.db2.gz CXUGORKMNUOWJX-GFCCVEGCSA-N 0 0 234.299 1.984 50 0 BDAARN CN(CC(N)=O)Cc1ccc2ccccc2c1 ZINC000015306270 342894471 /nfs/dbraw/zinc/89/44/71/342894471.db2.gz SGOUNTWIAOZHSO-UHFFFAOYSA-N 0 0 228.295 1.757 50 0 BDAARN Cc1nc(-c2ccc(N3CCOCC3)cc2)no1 ZINC000094992649 398316152 /nfs/dbraw/zinc/31/61/52/398316152.db2.gz OQJRALUIOQNGDA-UHFFFAOYSA-N 0 0 245.282 1.882 50 0 BDAARN Cc1ccc(C(N)=O)cc1Br ZINC000000045937 178457642 /nfs/dbraw/zinc/45/76/42/178457642.db2.gz HAUIONXDUJDQSK-UHFFFAOYSA-N 0 0 214.062 1.856 50 0 BDAARN CC(C)C(=O)NCCc1nc(-c2ccco2)no1 ZINC000096292889 398317292 /nfs/dbraw/zinc/31/72/92/398317292.db2.gz LJBWMVDLKGFWBV-UHFFFAOYSA-N 0 0 249.270 1.644 50 0 BDAARN C[C@@H]1CCCCCN1C(=O)[C@@H]1CN(C)CCO1 ZINC000096444722 398318162 /nfs/dbraw/zinc/31/81/62/398318162.db2.gz PZOUJUKVOGQMEE-NEPJUHHUSA-N 0 0 240.347 1.108 50 0 BDAARN c1cn2c(n1)CN(Cc1nc(C3CC3)no1)CC2 ZINC000097201125 398319564 /nfs/dbraw/zinc/31/95/64/398319564.db2.gz QWPCEDKVCUWAIM-UHFFFAOYSA-N 0 0 245.286 1.159 50 0 BDAARN COc1cc(C=O)c(OC)c2c1OCO2 ZINC000014725471 342885557 /nfs/dbraw/zinc/88/55/57/342885557.db2.gz BGMQYNBMPDQOCF-UHFFFAOYSA-N 0 0 210.185 1.245 50 0 BDAARN CC(C)N1CCC[C@@H](Nc2cnn(C)c2)C1=O ZINC000096003872 398312301 /nfs/dbraw/zinc/31/23/01/398312301.db2.gz WJXRAJLNPWVQPX-LLVKDONJSA-N 0 0 236.319 1.231 50 0 BDAARN O=C1CCCN1c1ccc2c(c1)OCO2 ZINC000015083695 342891650 /nfs/dbraw/zinc/89/16/50/342891650.db2.gz YMVNZXHKXLLWDP-UHFFFAOYSA-N 0 0 205.213 1.542 50 0 BDAARN CCN1CCN(C(=O)c2ccc(C)s2)CC1 ZINC000016605901 342913634 /nfs/dbraw/zinc/91/36/34/342913634.db2.gz VLYNAUJVRROVGP-UHFFFAOYSA-N 0 0 238.356 1.834 50 0 BDAARN Cc1ccc2c(c1)nc(CN1CCOCC1)n2C ZINC000016577639 342912656 /nfs/dbraw/zinc/91/26/56/342912656.db2.gz AMBBVVCJDIKWHB-UHFFFAOYSA-N 0 0 245.326 1.714 50 0 BDAARN CC(C)(C)NC(=O)COC(=O)c1cccs1 ZINC000004575105 342900244 /nfs/dbraw/zinc/90/02/44/342900244.db2.gz QUTKNLYCXFSWSJ-UHFFFAOYSA-N 0 0 241.312 1.820 50 0 BDAARN Cc1c(N)cccc1C(=O)NCC(C)C ZINC000015746225 342900517 /nfs/dbraw/zinc/90/05/17/342900517.db2.gz XQTQSHKOGKEZOY-UHFFFAOYSA-N 0 0 206.289 1.963 50 0 BDAARN Cn1cc2c(n1)c(=O)nc1n2Cc2ccccc2-1 ZINC000016972187 342918188 /nfs/dbraw/zinc/91/81/88/342918188.db2.gz OGCCIPVHCWDUSJ-UHFFFAOYSA-N 0 0 238.250 1.159 50 0 BDAARN CC1(C)C[C@@]2(CCO1)OC(=O)C[C@H]2C(N)=S ZINC000004006855 398327608 /nfs/dbraw/zinc/32/76/08/398327608.db2.gz ZMYVZZBEBZCIJG-WRWORJQWSA-N 0 0 243.328 1.163 50 0 biogenic BDAARN O=C(N1CCNC1=O)C12CC3CC(CC(C3)C1)C2 ZINC000004102021 398328277 /nfs/dbraw/zinc/32/82/77/398328277.db2.gz PIGYEPVUFUUEQS-UHFFFAOYSA-N 0 0 248.326 1.755 50 0 BDAARN Cc1cc(=O)[nH]c(N(C)Cc2ccccc2)n1 ZINC000018210112 342934889 /nfs/dbraw/zinc/93/48/89/342934889.db2.gz AHLFCCKMLWADDN-UHFFFAOYSA-N 0 0 229.283 1.715 50 0 BDAARN CC(C)(O)c1nc(-c2ccccc2)n[nH]1 ZINC000000276094 398332936 /nfs/dbraw/zinc/33/29/36/398332936.db2.gz JTCMJLXBDATADC-UHFFFAOYSA-N 0 0 203.245 1.699 50 0 BDAARN CC1(C)C[C@H]1C(=O)NCCc1ccco1 ZINC000151633377 323021466 /nfs/dbraw/zinc/02/14/66/323021466.db2.gz HGWXEFUOTVSRSM-JTQLQIEISA-N 0 0 207.273 1.984 50 0 BDAARN Nc1ccc(I)cn1 ZINC000019143839 342942383 /nfs/dbraw/zinc/94/23/83/342942383.db2.gz IVILGUFRMDBUEQ-UHFFFAOYSA-N 0 0 220.013 1.268 50 0 in-vitro BDAARN Cc1ccc(NC(=O)[C@H]2CCCO2)cc1N ZINC000019433002 342948611 /nfs/dbraw/zinc/94/86/11/342948611.db2.gz PVRUCJQUVOFJAK-LLVKDONJSA-N 0 0 220.272 1.695 50 0 BDAARN CC(=O)Nc1ccc(CN2CCCC2=O)cc1 ZINC000000499412 346897766 /nfs/dbraw/zinc/89/77/66/346897766.db2.gz CCEDRTSJZHABFF-UHFFFAOYSA-N 0 0 232.283 1.767 50 0 BDAARN Nc1cccc(COC[C@H]2CCCO2)c1 ZINC000019395243 342947485 /nfs/dbraw/zinc/94/74/85/342947485.db2.gz POJRATSCRJVQEK-GFCCVEGCSA-N 0 0 207.273 1.964 50 0 BDAARN Cc1cc(C)nc(I)n1 ZINC000019735966 342955258 /nfs/dbraw/zinc/95/52/58/342955258.db2.gz HYQMOIDHGGDJMH-UHFFFAOYSA-N 0 0 234.040 1.698 50 0 BDAARN COC(=O)[C@@H]1C[C@H](Oc2cccc(C)c2C)CN1 ZINC000019735817 342955384 /nfs/dbraw/zinc/95/53/84/342955384.db2.gz VFYVITZSTXCAFS-RYUDHWBXSA-N 0 0 249.310 1.586 50 0 BDAARN Nc1cc2c(cc1-n1ccnc1)OCCO2 ZINC000019868814 342960412 /nfs/dbraw/zinc/96/04/12/342960412.db2.gz LJSUXDXDADFSBP-UHFFFAOYSA-N 0 0 217.228 1.226 50 0 BDAARN Nc1ccc2c(c1)N(C(=O)[C@@H]1CCCO1)CC2 ZINC000019874713 342960493 /nfs/dbraw/zinc/96/04/93/342960493.db2.gz HSSFCCNSULFNKH-LBPRGKRZSA-N 0 0 232.283 1.337 50 0 BDAARN Cc1cnc(C(=O)Nc2ccc(O)cc2)cn1 ZINC000020211675 342977691 /nfs/dbraw/zinc/97/76/91/342977691.db2.gz BYKBAIQFEXLPSL-UHFFFAOYSA-N 0 0 229.239 1.743 50 0 BDAARN Nc1ccc(CN2CCOCC2)c(Cl)c1 ZINC000020192752 342975676 /nfs/dbraw/zinc/97/56/76/342975676.db2.gz DNKXTMCJOGBDQF-UHFFFAOYSA-N 0 0 226.707 1.754 50 0 BDAARN Nc1cccc(NC(=O)NCc2ccncc2)c1 ZINC000020557485 342990630 /nfs/dbraw/zinc/99/06/30/342990630.db2.gz YUOZHKNBWCCBKR-UHFFFAOYSA-N 0 0 242.282 1.986 50 0 BDAARN Nc1ccc2c(c1)C(=O)N(c1ccncc1)C2=O ZINC000020244459 342978436 /nfs/dbraw/zinc/97/84/36/342978436.db2.gz NEBHGLXFFNHNRJ-UHFFFAOYSA-N 0 0 239.234 1.464 50 0 BDAARN O=C([O-])[C@@H]1CC[N@H+](Cc2ccc(F)cc2)C1 ZINC000020357912 342983587 /nfs/dbraw/zinc/98/35/87/342983587.db2.gz VRKHVGAKVPJAMZ-SNVBAGLBSA-N 0 0 223.247 1.732 50 0 BDAARN COc1ccc(C[N@@H+]2CC[C@H](C(=O)[O-])C2)cc1 ZINC000020357922 342983610 /nfs/dbraw/zinc/98/36/10/342983610.db2.gz WSTCPBQWRCQFKL-NSHDSACASA-N 0 0 235.283 1.602 50 0 BDAARN Cc1cc(N(C)Cc2ccco2)n2ncnc2n1 ZINC000048237214 343013154 /nfs/dbraw/zinc/01/31/54/343013154.db2.gz PTPFRDQXQRPJPM-UHFFFAOYSA-N 0 0 243.270 1.662 50 0 BDAARN CN(CCO)c1ccc(Br)cn1 ZINC000022053355 343037558 /nfs/dbraw/zinc/03/75/58/343037558.db2.gz FWDPWBASDJULOB-UHFFFAOYSA-N 0 0 231.093 1.273 50 0 in-vitro BDAARN CC(=O)OCC(=O)N[C@@H](c1ccccc1)C1CC1 ZINC000022438681 343049009 /nfs/dbraw/zinc/04/90/09/343049009.db2.gz BPVGHDZYTGUQET-AWEZNQCLSA-N 0 0 247.294 1.817 50 0 BDAARN Cc1cnc(C(=O)NCCc2cccnc2)cn1 ZINC000022992719 343057521 /nfs/dbraw/zinc/05/75/21/343057521.db2.gz FVVONUJNMCBVRV-UHFFFAOYSA-N 0 0 242.282 1.153 50 0 BDAARN C[C@H](C(N)=O)N(C)Cc1ccc(F)cc1F ZINC000024952145 343079783 /nfs/dbraw/zinc/07/97/83/343079783.db2.gz XKUCPXIRZNPZEI-SSDOTTSWSA-N 0 0 228.242 1.270 50 0 BDAARN CN(Cc1cnn(C)c1)C(=O)c1cccnc1 ZINC000025045729 343083847 /nfs/dbraw/zinc/08/38/47/343083847.db2.gz XVMZDKFCYRAANZ-UHFFFAOYSA-N 0 0 230.271 1.087 50 0 BDAARN Cc1ccc(NC(=O)[C@@H](C)NC(N)=O)cc1C ZINC000025383203 343089817 /nfs/dbraw/zinc/08/98/17/343089817.db2.gz RRJPGKIRXPVXQU-SECBINFHSA-N 0 0 235.287 1.299 50 0 BDAARN COC(=O)[C@@H](N)c1cccc(C(F)(F)F)c1 ZINC000037459787 343074937 /nfs/dbraw/zinc/07/49/37/343074937.db2.gz PEUVKNUVXKCHHA-QMMMGPOBSA-N 0 0 233.189 1.878 50 0 biogenic BDAARN O=c1ccc(-c2ccc(-n3cccn3)cc2)n[nH]1 ZINC000026420396 343104683 /nfs/dbraw/zinc/10/46/83/343104683.db2.gz FHQMBPWUZHIFID-UHFFFAOYSA-N 0 0 238.250 1.623 50 0 BDAARN COC(=O)[C@@H](N)c1cccc(Br)c1 ZINC000026423347 343104871 /nfs/dbraw/zinc/10/48/71/343104871.db2.gz UMYOROLJNUQQTA-QMMMGPOBSA-N 0 0 244.088 1.622 50 0 BDAARN COC(=O)COc1cccc2c1cc[nH]c2=O ZINC000026424296 343104919 /nfs/dbraw/zinc/10/49/19/343104919.db2.gz NDBLWHBRHWWKJA-UHFFFAOYSA-N 0 0 233.223 1.080 50 0 BDAARN Cc1cnc(NC(=O)[C@H](C)n2cncn2)s1 ZINC000027584933 343122086 /nfs/dbraw/zinc/12/20/86/343122086.db2.gz RFWVCFKBKQKODA-ZETCQYMHSA-N 0 0 237.288 1.243 50 0 BDAARN Cc1cc(C)n(C2CN(Cc3cnn(C)c3)C2)n1 ZINC000072268747 343116429 /nfs/dbraw/zinc/11/64/29/343116429.db2.gz YSIOKXSRHILCBX-UHFFFAOYSA-N 0 0 245.330 1.290 50 0 BDAARN CC(=O)NC[C@@H]1CCN(c2ccccc2)C1 ZINC000027846751 343124946 /nfs/dbraw/zinc/12/49/46/343124946.db2.gz VXOXDPTWUFKBHJ-LBPRGKRZSA-N 0 0 218.300 1.649 50 0 BDAARN C[C@H](NC(=O)/C=C/c1ccco1)[C@H]1CCCO1 ZINC000027915775 343125657 /nfs/dbraw/zinc/12/56/57/343125657.db2.gz JTYLWCCAOTYCCT-SKBQGCEYSA-N 0 0 235.283 1.977 50 0 BDAARN CCSc1nnc(C2CC2)n1CCC(N)=O ZINC000028910419 343134960 /nfs/dbraw/zinc/13/49/60/343134960.db2.gz LCOSESWPDGUWHB-UHFFFAOYSA-N 0 0 240.332 1.143 50 0 BDAARN CON(C)C(=O)CCCc1nc2ccccc2[nH]1 ZINC000029100491 343136485 /nfs/dbraw/zinc/13/64/85/343136485.db2.gz NBIYKXYYUDSACU-UHFFFAOYSA-N 0 0 247.298 1.905 50 0 BDAARN NC(=O)c1ccc(Oc2ccc(C=O)cc2)nc1 ZINC000165192220 343138125 /nfs/dbraw/zinc/13/81/25/343138125.db2.gz WMRYYTSBKKACAN-UHFFFAOYSA-N 0 0 242.234 1.785 50 0 BDAARN CCOc1ccccc1CNS(C)(=O)=O ZINC000030753046 343197446 /nfs/dbraw/zinc/19/74/46/343197446.db2.gz OHGUAZRFTOTMLI-UHFFFAOYSA-N 0 0 229.301 1.135 50 0 BDAARN COC(=O)c1cnn2c1nc(Cl)cc2Cl ZINC000030678383 343193414 /nfs/dbraw/zinc/19/34/14/343193414.db2.gz LCMDZGZZFUIKJQ-UHFFFAOYSA-N 0 0 246.053 1.823 50 0 BDAARN Cc1cc(C)cc(N2C(=O)CCS2(=O)=O)c1 ZINC000031773271 343224232 /nfs/dbraw/zinc/22/42/32/343224232.db2.gz GNMNSXNSWIHSDK-UHFFFAOYSA-N 0 0 239.296 1.370 50 0 BDAARN COc1cc(C=O)ccc1OCc1nccn1C ZINC000031978255 343226906 /nfs/dbraw/zinc/22/69/06/343226906.db2.gz CMKVVFHFCIPNDM-UHFFFAOYSA-N 0 0 246.266 1.820 50 0 BDAARN Cc1ccsc1CN(C)C(=O)Cn1cccn1 ZINC000048300246 343236106 /nfs/dbraw/zinc/23/61/06/343236106.db2.gz BJYUMHQXIVFTAB-UHFFFAOYSA-N 0 0 249.339 1.912 50 0 BDAARN Cc1ccoc1C(=O)NCCCn1ccnc1 ZINC000048302250 343238563 /nfs/dbraw/zinc/23/85/63/343238563.db2.gz LNTURDNMHYRYPE-UHFFFAOYSA-N 0 0 233.271 1.605 50 0 BDAARN CCN(CC)C(=O)[C@@H]1Cc2ccccc2C(=O)O1 ZINC000032674662 343239888 /nfs/dbraw/zinc/23/98/88/343239888.db2.gz HZAWHXUMPNCTPN-LBPRGKRZSA-N 0 0 247.294 1.637 50 0 BDAARN O=C(CCc1ccccc1O)N1CCOCC1 ZINC000032900961 343243773 /nfs/dbraw/zinc/24/37/73/343243773.db2.gz DKTNDGWLNLIJBI-UHFFFAOYSA-N 0 0 235.283 1.184 50 0 BDAARN CN(Cc1cnn(C)c1)C(=O)C[C@@H]1C=CCC1 ZINC000048333369 343244382 /nfs/dbraw/zinc/24/43/82/343244382.db2.gz QADNNFCPGSUFQB-LLVKDONJSA-N 0 0 233.315 1.735 50 0 BDAARN C[C@@H](NS(=O)(=O)Cc1ccccc1)C1CC1 ZINC000048398377 343259880 /nfs/dbraw/zinc/25/98/80/343259880.db2.gz AFQUFWDHAMJFGW-SNVBAGLBSA-N 0 0 239.340 1.905 50 0 BDAARN O=c1cc(CO[C@@H]2CCCCO2)occ1O ZINC000034130599 343265072 /nfs/dbraw/zinc/26/50/72/343265072.db2.gz RAXXDUFDJJNHTI-LLVKDONJSA-N 0 0 226.228 1.389 50 0 BDAARN CC1=NN(C(=O)c2cccnc2)[C@@](C)(O)C1(C)C ZINC000000302993 343269414 /nfs/dbraw/zinc/26/94/14/343269414.db2.gz ZIQWZRLDIZCVPK-ZDUSSCGKSA-N 0 0 247.298 1.648 50 0 BDAARN Clc1ncc2ncnc(Cl)c2n1 ZINC000034415167 343270397 /nfs/dbraw/zinc/27/03/97/343270397.db2.gz FVNFFJZCBGWGDZ-UHFFFAOYSA-N 0 0 201.016 1.727 50 0 BDAARN C([C@H]1COC2(CCCCC2)O1)N1CCOCC1 ZINC000020064918 343271423 /nfs/dbraw/zinc/27/14/23/343271423.db2.gz FPPQHGUMSLYQCV-LBPRGKRZSA-N 0 0 241.331 1.394 50 0 BDAARN C[C@@H]1CC(=O)[C@]2(C)CCCC[C@@H]2S1(=O)=O ZINC000022015841 343272114 /nfs/dbraw/zinc/27/21/14/343272114.db2.gz AUELPNDBQPCNSV-MIMYLULJSA-N 0 0 230.329 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383999786 /nfs/dbraw/zinc/99/97/86/383999786.db2.gz MRWRNCSDCNBXPQ-XCBNKYQSSA-N 0 0 238.312 1.143 50 0 BDAARN CCOc1ccc([C@H]2NCCc3nc[nH]c32)cn1 ZINC000067757651 383942609 /nfs/dbraw/zinc/94/26/09/383942609.db2.gz CGZKAQWSRDJTHB-GFCCVEGCSA-N 0 0 244.298 1.439 50 0 BDAARN Nc1ncc(Br)c2cc[nH]c21 ZINC000089212992 383949862 /nfs/dbraw/zinc/94/98/62/383949862.db2.gz UWXGVWGRKNRALI-UHFFFAOYSA-N 0 0 212.050 1.908 50 0 BDAARN CCCn1cnnc1[C@@H](C)NC(=O)C=C(C)C ZINC000067849997 383952109 /nfs/dbraw/zinc/95/21/09/383952109.db2.gz UOTBXJSGHHXMPI-SNVBAGLBSA-N 0 0 236.319 1.832 50 0 BDAARN Cc1ccc(NC(=O)CSCCO)c(C)c1 ZINC000002143846 383952145 /nfs/dbraw/zinc/95/21/45/383952145.db2.gz KNWNWYDULNOMHJ-UHFFFAOYSA-N 0 0 239.340 1.967 50 0 BDAARN CCC[C@@]1(c2ccccc2)NC(=O)NC1=O ZINC000002170186 383954855 /nfs/dbraw/zinc/95/48/55/383954855.db2.gz NLEOJRZVVDXEBJ-LBPRGKRZSA-N 0 0 218.256 1.521 50 0 BDAARN CCCCN1[C@@H](O)c2ccccc2S1(=O)=O ZINC000002184160 383957294 /nfs/dbraw/zinc/95/72/94/383957294.db2.gz 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BDAARN O=C1Nc2ccccc2[C@@]1(O)c1ccccc1O ZINC000004110365 384042924 /nfs/dbraw/zinc/04/29/24/384042924.db2.gz YSECVRWSKRIOBZ-CQSZACIVSA-N 0 0 241.246 1.580 50 0 BDAARN COC(=O)[C@H]1Oc2ccccc2O[C@@H]1C ZINC000004218448 384047528 /nfs/dbraw/zinc/04/75/28/384047528.db2.gz XTEBQNDUKRDKGB-XCBNKYQSSA-N 0 0 208.213 1.388 50 0 BDAARN O=C([O-])[C@]1(Cc2ccc(F)cc2)CCC[NH2+]1 ZINC000004240959 384050492 /nfs/dbraw/zinc/05/04/92/384050492.db2.gz ZEZRGYZCUMIHIY-GFCCVEGCSA-N 0 0 223.247 1.575 50 0 BDAARN Nc1nn2c(nnc2-c2ccco2)s1 ZINC000004235011 384051072 /nfs/dbraw/zinc/05/10/72/384051072.db2.gz LUHCRXCYQYJIQQ-UHFFFAOYSA-N 0 0 207.218 1.028 50 0 BDAARN CC1=C[C@@](O)(C(F)(F)F)N(C(=O)C2CC2)N1 ZINC000000081381 384028235 /nfs/dbraw/zinc/02/82/35/384028235.db2.gz VKZAOVGRJUDSSJ-MRVPVSSYSA-N 0 0 236.193 1.256 50 0 BDAARN CCCCCNC(=O)c1nc(C)ns1 ZINC000096098478 384036711 /nfs/dbraw/zinc/03/67/11/384036711.db2.gz YKNWOGCSASFVHL-UHFFFAOYSA-N 0 0 213.306 1.767 50 0 BDAARN Cc1c(C[C@H]([NH3+])C(=O)[O-])cccc1C(F)(F)F ZINC000038530011 384087086 /nfs/dbraw/zinc/08/70/86/384087086.db2.gz GIWYFTXABAXWTA-VIFPVBQESA-N 0 0 247.216 1.968 50 0 BDAARN COC(=O)CN(CCc1ccccc1)C(C)=O ZINC000090499794 384054234 /nfs/dbraw/zinc/05/42/34/384054234.db2.gz QPCFHALAAKOBAB-UHFFFAOYSA-N 0 0 235.283 1.251 50 0 BDAARN Cc1cc(O)cc(=O)n1Cc1ccco1 ZINC000004294856 384055001 /nfs/dbraw/zinc/05/50/01/384055001.db2.gz IQOXIXHQSYCPPY-UHFFFAOYSA-N 0 0 205.213 1.504 50 0 BDAARN OCc1ccnc(-c2cc(CO)ccn2)c1 ZINC000038313165 384082044 /nfs/dbraw/zinc/08/20/44/384082044.db2.gz RRXGRDMHWYLJSY-UHFFFAOYSA-N 0 0 216.240 1.128 50 0 BDAARN O=Cc1ccc(OCCN2CCCC2=O)cc1 ZINC000004999815 384095671 /nfs/dbraw/zinc/09/56/71/384095671.db2.gz KJOKEEBMLQVNNN-UHFFFAOYSA-N 0 0 233.267 1.500 50 0 BDAARN CCOc1c(Cl)ccc(C(N)=O)c1F ZINC000091252291 384112846 /nfs/dbraw/zinc/11/28/46/384112846.db2.gz GZFQGYBTUBVMAM-UHFFFAOYSA-N 0 0 217.627 1.977 50 0 BDAARN CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C2O ZINC000091305036 384118713 /nfs/dbraw/zinc/11/87/13/384118713.db2.gz 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COC(=O)c1cc(N)ccc1N1CCCC1 ZINC000041046071 384176278 /nfs/dbraw/zinc/17/62/78/384176278.db2.gz HHTCEURBFGANJD-UHFFFAOYSA-N 0 0 220.272 1.656 50 0 BDAARN C[S@](=O)Cc1cc(N)ccc1Cl ZINC000040972087 384170777 /nfs/dbraw/zinc/17/07/77/384170777.db2.gz YREBQFXWFMAFHC-GFCCVEGCSA-N 0 0 203.694 1.801 50 0 BDAARN NN1c2ccccc2[C@](O)(c2ccccc2)C1=O ZINC000071773141 384177278 /nfs/dbraw/zinc/17/72/78/384177278.db2.gz WDADLMORVUDHML-CQSZACIVSA-N 0 0 240.262 1.143 50 0 BDAARN CCCCOC(=O)C(=O)Nc1ccccc1 ZINC000002701460 384180844 /nfs/dbraw/zinc/18/08/44/384180844.db2.gz CKESFPYNTNAANC-UHFFFAOYSA-N 0 0 221.256 1.968 50 0 BDAARN CC(=O)Nc1ccc2nc(N)sc2c1 ZINC000008615067 384205765 /nfs/dbraw/zinc/20/57/65/384205765.db2.gz BRSUAKMKDAAYJX-UHFFFAOYSA-N 0 0 207.258 1.837 50 0 BDAARN C[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H]1CO ZINC000072291962 384206489 /nfs/dbraw/zinc/20/64/89/384206489.db2.gz GFJULGYGNXOOKE-VHSXEESVSA-N 0 0 229.320 1.173 50 0 BDAARN Nc1nnc(Cc2ccc(Cl)cc2)o1 ZINC000008655121 384207005 /nfs/dbraw/zinc/20/70/05/384207005.db2.gz CSYAPQQQRVPGKN-UHFFFAOYSA-N 0 0 209.636 1.896 50 0 in-vitro BDAARN Cc1c(CCC(=O)Nc2cnccn2)cnn1C ZINC000097379934 384190371 /nfs/dbraw/zinc/19/03/71/384190371.db2.gz IPTCZZXURGEDCH-UHFFFAOYSA-N 0 0 245.286 1.090 50 0 BDAARN CC(=O)c1ccc2c(c1)NC(=O)CS2 ZINC000041581409 384192665 /nfs/dbraw/zinc/19/26/65/384192665.db2.gz XAZBRXLFKCEBGC-UHFFFAOYSA-N 0 0 207.254 1.933 50 0 BDAARN COC(=O)c1nnc2ccc(F)cc2c1O ZINC000072193618 384198851 /nfs/dbraw/zinc/19/88/51/384198851.db2.gz KDBXQISRQGQMMT-UHFFFAOYSA-N 0 0 222.175 1.261 50 0 BDAARN Cc1ccc2[nH]c3c(c(=O)c2c1)C[NH2+]CC3 ZINC000072221262 384200822 /nfs/dbraw/zinc/20/08/22/384200822.db2.gz QJLIWDSTKGNTNE-UHFFFAOYSA-N 0 0 214.268 1.482 50 0 BDAARN O=C(c1cccc(O)c1)N1CCC[C@@H]1CF ZINC000294085317 384232553 /nfs/dbraw/zinc/23/25/53/384232553.db2.gz IOFHUWJIMJCFFU-SNVBAGLBSA-N 0 0 223.247 1.966 50 0 BDAARN CC[C@H](C)n1c(=O)[nH]c2ccccc2c1=O ZINC000042656842 384232753 /nfs/dbraw/zinc/23/27/53/384232753.db2.gz RKAHDENFDWMHKI-QMMMGPOBSA-N 0 0 218.256 1.661 50 0 BDAARN COC(=O)c1cccc(-c2noc(C)n2)c1 ZINC000042684347 384236843 /nfs/dbraw/zinc/23/68/43/384236843.db2.gz IVFSZJJJGABDMJ-UHFFFAOYSA-N 0 0 218.212 1.832 50 0 BDAARN CCc1c(N)nnn1CCc1ccc(OC)cc1 ZINC000093445438 384238634 /nfs/dbraw/zinc/23/86/34/384238634.db2.gz VBTJXOVFNYIXSF-UHFFFAOYSA-N 0 0 246.314 1.674 50 0 BDAARN COC(=O)c1cccc(Br)n1 ZINC000008698160 384209623 /nfs/dbraw/zinc/20/96/23/384209623.db2.gz SGNCOKUHMXLGAH-UHFFFAOYSA-N 0 0 216.034 1.631 50 0 BDAARN Cc1nccc(C(C)C)c1-c1nn[nH]n1 ZINC000072447019 384223096 /nfs/dbraw/zinc/22/30/96/384223096.db2.gz JUCJEEWYSOFTQK-UHFFFAOYSA-N 0 0 203.249 1.694 50 0 BDAARN COC(=O)Cc1c(Cl)ncnc1Cl ZINC000072482151 384224251 /nfs/dbraw/zinc/22/42/51/384224251.db2.gz ORHWGOUAAWDYFP-UHFFFAOYSA-N 0 0 221.043 1.499 50 0 BDAARN COC[C@@H]1CN(Cc2sccc2C)CCO1 ZINC000093528614 384248662 /nfs/dbraw/zinc/24/86/62/384248662.db2.gz RUYGVTVHAJKNPZ-NSHDSACASA-N 0 0 241.356 1.904 50 0 BDAARN CC[C@H](CO)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000010474393 384277562 /nfs/dbraw/zinc/27/75/62/384277562.db2.gz BLEFIMUERLIVRN-LLVKDONJSA-N 0 0 223.272 1.245 50 0 BDAARN C[C@@]1(CNc2ncccc2F)CCC(=O)N1 ZINC000335227981 384262480 /nfs/dbraw/zinc/26/24/80/384262480.db2.gz BLWANAHLHRGBQP-NSHDSACASA-N 0 0 223.251 1.301 50 0 BDAARN COC(=O)c1ccc(C2OCCO2)s1 ZINC000043210335 384263701 /nfs/dbraw/zinc/26/37/01/384263701.db2.gz KXBJQBFYUYSHPW-UHFFFAOYSA-N 0 0 214.242 1.580 50 0 BDAARN CCCC(=O)N[C@H](C)[C@H](C)NC(=O)CCC ZINC000408514533 384266210 /nfs/dbraw/zinc/26/62/10/384266210.db2.gz KMNQTDRYHZPVBW-AOOOYVTPSA-N 0 0 228.336 1.596 50 0 BDAARN O=Cc1cccnc1OCC(F)(F)F ZINC000012359592 384313626 /nfs/dbraw/zinc/31/36/26/384313626.db2.gz BHCQHUHAUPAYCW-UHFFFAOYSA-N 0 0 205.135 1.835 50 0 BDAARN O=C(C1CCC1)N1CC[C@H](Oc2cccnc2)C1 ZINC000135730995 384322749 /nfs/dbraw/zinc/32/27/49/384322749.db2.gz XGSQFTUQKQYBRN-ZDUSSCGKSA-N 0 0 246.310 1.861 50 0 BDAARN COC(=O)c1cc(C2CC2)nc2c1c(C)nn2C ZINC000012395702 384316749 /nfs/dbraw/zinc/31/67/49/384316749.db2.gz FCUIHWDVRYNNPP-UHFFFAOYSA-N 0 0 245.282 1.941 50 0 BDAARN O=C1CNC(=O)N1CCSCc1ccco1 ZINC000074339253 384281088 /nfs/dbraw/zinc/28/10/88/384281088.db2.gz ZSLDWASGVRDXIN-UHFFFAOYSA-N 0 0 240.284 1.065 50 0 BDAARN COC(=O)[C@H](Sc1cn[nH]n1)C(C)(C)C ZINC000408522101 384282890 /nfs/dbraw/zinc/28/28/90/384282890.db2.gz CZIIVCWHZTTXJR-ZETCQYMHSA-N 0 0 229.305 1.485 50 0 BDAARN CCC(CC)(CO)C(=O)NC[C@H]1CCCOC1 ZINC000408522037 384284585 /nfs/dbraw/zinc/28/45/85/384284585.db2.gz CCDMMSDDOVAYDL-LLVKDONJSA-N 0 0 243.347 1.328 50 0 BDAARN CC[C@@H](Sc1cn[nH]n1)C(OC)OC ZINC000408522916 384287073 /nfs/dbraw/zinc/28/70/73/384287073.db2.gz NGZFVVAFNZODFK-ZCFIWIBFSA-N 0 0 217.294 1.294 50 0 BDAARN C[C@@H]1[C@@H](O)CCCN1C(=O)CC(C)(F)F ZINC000335472541 384289353 /nfs/dbraw/zinc/28/93/53/384289353.db2.gz HXGVXBQUGWSFAC-SFYZADRCSA-N 0 0 221.247 1.404 50 0 BDAARN Cc1ccc(S(N)(=O)=O)c2ccccc12 ZINC000011757572 384295683 /nfs/dbraw/zinc/29/56/83/384295683.db2.gz 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/nfs/dbraw/zinc/38/22/44/384382244.db2.gz VWIRESSWOYSNRK-UHFFFAOYSA-N 0 0 213.236 1.829 50 0 BDAARN CC(C)(C)OC(=O)N[C@H]1CCc2n[nH]cc2C1 ZINC000095627284 384382885 /nfs/dbraw/zinc/38/28/85/384382885.db2.gz PMIXNXQUMXCCIK-VIFPVBQESA-N 0 0 237.303 1.792 50 0 BDAARN CCS(=O)(=O)Nc1cccc(N(C)C)c1C ZINC000097164243 384388735 /nfs/dbraw/zinc/38/87/35/384388735.db2.gz QDTQPMGWHHYJLZ-UHFFFAOYSA-N 0 0 242.344 1.823 50 0 BDAARN CCc1ccc[n+](-c2[n-]c(=O)sc2C=O)c1 ZINC000015952918 384448043 /nfs/dbraw/zinc/44/80/43/384448043.db2.gz DTRQNYVZJYZNQW-UHFFFAOYSA-O 0 0 235.288 1.088 50 0 BDAARN O=C(Nc1nncs1)c1ccccc1O ZINC000000048199 384432510 /nfs/dbraw/zinc/43/25/10/384432510.db2.gz KZUHYSRWKTWZBK-UHFFFAOYSA-N 0 0 221.241 1.496 50 0 BDAARN COC(=O)[C@H]1CC[C@@](C)(C(N)=O)C1(C)C ZINC000001679963 384433023 /nfs/dbraw/zinc/43/30/23/384433023.db2.gz ICJYRSYOGXZDBJ-HQJQHLMTSA-N 0 0 213.277 1.087 50 0 BDAARN Fc1cccc(-n2ncnc2Cn2cnnc2)c1 ZINC000096140861 384437358 /nfs/dbraw/zinc/43/73/58/384437358.db2.gz 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