smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2ccc(=O)oc2c1CC=C(C)C ZINC000000000566 175226081 /nfs/dbraw/zinc/22/60/81/175226081.db2.gz MBRLOUHOWLUMFF-UHFFFAOYSA-N 0 0 244.290 3.310 50 0 biogenic,in-vitro BGAARN O=C(Oc1cccc2cccnc21)c1ccccc1 ZINC000000001015 342669411 /nfs/dbraw/zinc/66/94/11/342669411.db2.gz BHKPHCKISVSDGV-UHFFFAOYSA-N 0 0 249.269 3.454 50 0 in-man BGAARN O=C(OCc1ccccc1)c1ccccc1 ZINC000000001021 182605059 /nfs/dbraw/zinc/60/50/59/182605059.db2.gz SESFRYSPDFLNCH-UHFFFAOYSA-N 0 0 212.248 3.044 50 0 aggregator,biogenic,world BGAARN Oc1ccc2ccccc2c1Br ZINC000000001318 183284275 /nfs/dbraw/zinc/28/42/75/183284275.db2.gz FQJZPYXGPYJJIH-UHFFFAOYSA-N 0 0 223.069 3.308 50 0 BGAARN Cc1c(=S)ssc1-c1cnccn1 ZINC000000001852 342669354 /nfs/dbraw/zinc/66/93/54/342669354.db2.gz CKNAQFVBEHDJQV-UHFFFAOYSA-N 0 0 226.351 3.305 50 0 biogenic,world BGAARN Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 ZINC000000002226 178296251 /nfs/dbraw/zinc/29/62/51/178296251.db2.gz FMHHVULEAZTJMA-UHFFFAOYSA-N 0 0 228.247 3.464 50 0 biogenic,world BGAARN Cc1cccc(C)c1NC1=NCCCS1 ZINC000000002248 179043782 /nfs/dbraw/zinc/04/37/82/179043782.db2.gz BPICBUSOMSTKRF-UHFFFAOYSA-N 0 0 220.341 3.208 50 0 in-man BGAARN CC(C)C(=O)c1c2ccccn2nc1C(C)C ZINC000000004234 342669561 /nfs/dbraw/zinc/66/95/61/342669561.db2.gz ZJVFLBOZORBYFE-UHFFFAOYSA-N 0 0 230.311 3.296 50 0 world BGAARN Cc1cccc(C)c1NC(=O)c1ccc(N)cc1 ZINC000000004579 179042734 /nfs/dbraw/zinc/04/27/34/179042734.db2.gz HZIWGOAXOBPQGY-UHFFFAOYSA-N 0 0 240.306 3.138 50 0 in-man BGAARN Cc1c2cccc(Cl)c2oc1C(=O)N(C)C ZINC000000004618 369349488 /nfs/dbraw/zinc/34/94/88/369349488.db2.gz PRXZWMIZJSUOQF-UHFFFAOYSA-N 0 0 237.686 3.096 50 0 BGAARN NC(=O)N1c2ccccc2C=Cc2ccccc21 ZINC000000004785 181252629 /nfs/dbraw/zinc/25/26/29/181252629.db2.gz FFGPTBGBLSHEPO-UHFFFAOYSA-N 0 0 236.274 3.387 50 0 fda BGAARN COc1ccc2nc3n[nH]c(C)c3c(Cl)c2c1 ZINC000000006159 175229628 /nfs/dbraw/zinc/22/96/28/175229628.db2.gz BQZVEXXIPVMBRN-UHFFFAOYSA-N 0 0 247.685 3.082 50 0 BGAARN Cc1sc(N)nc1-c1ccc(Cl)cc1 ZINC000000007580 342669672 /nfs/dbraw/zinc/66/96/72/342669672.db2.gz IEJGVSUOFMBPJU-UHFFFAOYSA-N 0 0 224.716 3.354 50 0 BGAARN c1ccc(-c2cccc(-c3ccccn3)n2)nc1 ZINC000000009065 183379709 /nfs/dbraw/zinc/37/97/09/183379709.db2.gz DRGAZIDRYFYHIJ-UHFFFAOYSA-N 0 0 233.274 3.206 50 0 in-vivo BGAARN CC(C)(C)c1ccc2nc(N)sc2c1 ZINC000000012261 190968933 /nfs/dbraw/zinc/96/89/33/190968933.db2.gz HWJMDJWCGKTWQG-UHFFFAOYSA-N 0 0 206.314 3.176 50 0 BGAARN CC1SC(c2ccc(Cl)cc2)=NC1=O ZINC000000012803 342669668 /nfs/dbraw/zinc/66/96/68/342669668.db2.gz BYFYHDSKDLLLAN-UHFFFAOYSA-N 0 0 225.700 3.478 50 0 BGAARN Cc1ccc(C(=O)Nc2c(C)cccc2C)cn1 ZINC000000013416 387623455 /nfs/dbraw/zinc/62/34/55/387623455.db2.gz MQPMFTQWQZHCSO-UHFFFAOYSA-N 0 0 240.306 3.259 50 0 BGAARN O=C1Nc2ccccc2Sc2ccccc21 ZINC000000014023 560176784 /nfs/dbraw/zinc/17/67/84/560176784.db2.gz RTERDTBXBYNZIS-UHFFFAOYSA-N 0 0 227.288 3.404 50 0 in-vitro BGAARN c1ccc(Nc2nc3cccnc3s2)cc1 ZINC000000014136 384271751 /nfs/dbraw/zinc/27/17/51/384271751.db2.gz BLFWQXQFENDGOV-UHFFFAOYSA-N 0 0 227.292 3.435 50 0 BGAARN c1ccc(CNc2nc3cccnc3s2)cc1 ZINC000000014137 591707306 /nfs/dbraw/zinc/70/73/06/591707306.db2.gz IHTWUZFGZMXDLY-UHFFFAOYSA-N 0 0 241.319 3.303 50 0 BGAARN Cc1cccc(NC(=O)Nc2cccnc2)c1 ZINC000000018754 179137494 /nfs/dbraw/zinc/13/74/94/179137494.db2.gz CQQTYVBJWCNWQU-UHFFFAOYSA-N 0 0 227.267 3.034 50 0 BGAARN c1ccc2sc(-c3ccncc3)nc2c1 ZINC000000019639 591708886 /nfs/dbraw/zinc/70/88/86/591708886.db2.gz PDSIQRUYAXGTJG-UHFFFAOYSA-N 0 0 212.277 3.358 50 0 BGAARN COc1ccc2cc(CCC(C)=O)ccc2c1 ZINC000000020221 175224674 /nfs/dbraw/zinc/22/46/74/175224674.db2.gz BLXXJMDCKKHMKV-UHFFFAOYSA-N 0 0 228.291 3.370 50 0 fda BGAARN CC(C)(C)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000000024395 491083783 /nfs/dbraw/zinc/08/37/83/491083783.db2.gz UFTLWFJGHNRZBT-UHFFFAOYSA-N 0 0 245.244 3.234 50 0 BGAARN CC(C)(C)NC(=O)c1ccc2ccccc2c1 ZINC000000024397 491083695 /nfs/dbraw/zinc/08/36/95/491083695.db2.gz GNUOLOZPACRWMI-UHFFFAOYSA-N 0 0 227.307 3.368 50 0 BGAARN Nc1nc2c(ccc(Cl)c2Cl)s1 ZINC000000026449 487470745 /nfs/dbraw/zinc/47/07/45/487470745.db2.gz GMOFXJZIUQGHTF-UHFFFAOYSA-N 0 0 219.096 3.185 50 0 in-vitro BGAARN O=CNc1ccccc1Oc1ccccc1 ZINC000000028148 487471012 /nfs/dbraw/zinc/47/10/12/487471012.db2.gz VHUKJKINNIUBPM-UHFFFAOYSA-N 0 0 213.236 3.047 50 0 BGAARN S=C(Nc1ccccc1)c1ccccc1 ZINC000000028345 183311144 /nfs/dbraw/zinc/31/11/44/183311144.db2.gz BOQKCADLPNLYCZ-UHFFFAOYSA-N 0 0 213.305 3.474 50 0 BGAARN O=C(Nc1ccccc1Cl)N1CCCCC1 ZINC000000028360 182378043 /nfs/dbraw/zinc/37/80/43/182378043.db2.gz LHVUYBCZBJINTH-UHFFFAOYSA-N 0 0 238.718 3.358 50 0 BGAARN CCN(C(=O)c1ccccc1)c1ccccc1 ZINC000000029146 342670003 /nfs/dbraw/zinc/67/00/03/342670003.db2.gz VSURRQZMKWVYIC-UHFFFAOYSA-N 0 0 225.291 3.353 50 0 BGAARN C[C@H]1CCCCN1C(=O)c1ccc(Cl)cc1 ZINC000000029150 177074095 /nfs/dbraw/zinc/07/40/95/177074095.db2.gz UXEONGNYVRLNSW-JTQLQIEISA-N 0 0 237.730 3.355 50 0 BGAARN C[C@@H]1CCCCN1C(=O)c1ccc(Cl)cc1 ZINC000000029151 176069938 /nfs/dbraw/zinc/06/99/38/176069938.db2.gz UXEONGNYVRLNSW-SNVBAGLBSA-N 0 0 237.730 3.355 50 0 BGAARN C[C@H]1CCCCN1C(=O)c1ccccc1Cl ZINC000000029153 177073605 /nfs/dbraw/zinc/07/36/05/177073605.db2.gz YODXMLSIQUVJGG-JTQLQIEISA-N 0 0 237.730 3.355 50 0 BGAARN C[C@@H]1CCCCN1C(=O)c1ccccc1Cl ZINC000000029154 176068878 /nfs/dbraw/zinc/06/88/78/176068878.db2.gz YODXMLSIQUVJGG-SNVBAGLBSA-N 0 0 237.730 3.355 50 0 BGAARN Cc1cccc(C(=O)N2CCCC[C@H]2C)c1 ZINC000000029164 179008094 /nfs/dbraw/zinc/00/80/94/179008094.db2.gz SARNYWHHXSNSJY-GFCCVEGCSA-N 0 0 217.312 3.010 50 0 BGAARN Cc1cccc(C(=O)N2CCCC[C@@H]2C)c1 ZINC000000029165 179007496 /nfs/dbraw/zinc/00/74/96/179007496.db2.gz SARNYWHHXSNSJY-LBPRGKRZSA-N 0 0 217.312 3.010 50 0 BGAARN O=C(Nc1ccc(F)cc1)c1ccccc1 ZINC000000029209 182356324 /nfs/dbraw/zinc/35/63/24/182356324.db2.gz OMWWTMOLTFYGAK-UHFFFAOYSA-N 0 0 215.227 3.078 50 0 BGAARN CCOc1ccccc1NC(=O)c1ccccc1 ZINC000000029210 170595281 /nfs/dbraw/zinc/59/52/81/170595281.db2.gz QOEUWWMXNATOJD-UHFFFAOYSA-N 0 0 241.290 3.338 50 0 BGAARN Cc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000000029228 397913943 /nfs/dbraw/zinc/91/39/43/397913943.db2.gz XKNGWONYTAGXCE-STQMWFEESA-N 0 0 231.339 3.113 50 0 BGAARN Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000000029229 178399696 /nfs/dbraw/zinc/39/96/96/178399696.db2.gz XKNGWONYTAGXCE-CHWSQXEVSA-N 0 0 231.339 3.113 50 0 BGAARN C[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000000029233 177094481 /nfs/dbraw/zinc/09/44/81/177094481.db2.gz JLONTIZITXBHKW-JTQLQIEISA-N 0 0 237.730 3.212 50 0 BGAARN C[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000000029234 176095710 /nfs/dbraw/zinc/09/57/10/176095710.db2.gz JLONTIZITXBHKW-SNVBAGLBSA-N 0 0 237.730 3.212 50 0 BGAARN C[C@H]1CCCN(C(=O)c2ccccc2Cl)C1 ZINC000000029249 177095496 /nfs/dbraw/zinc/09/54/96/177095496.db2.gz WLIZSQDLONVBDO-JTQLQIEISA-N 0 0 237.730 3.212 50 0 BGAARN C[C@@H]1CCCN(C(=O)c2ccccc2Cl)C1 ZINC000000029250 176095162 /nfs/dbraw/zinc/09/51/62/176095162.db2.gz WLIZSQDLONVBDO-SNVBAGLBSA-N 0 0 237.730 3.212 50 0 BGAARN Cc1cccc(NC(=O)Cc2ccccc2)c1C ZINC000000029270 179129702 /nfs/dbraw/zinc/12/97/02/179129702.db2.gz IYKWNHCSSUQNHC-UHFFFAOYSA-N 0 0 239.318 3.485 50 0 BGAARN O=C(Cc1ccccc1)Nc1ccc(F)cc1 ZINC000000029272 182044524 /nfs/dbraw/zinc/04/45/24/182044524.db2.gz QWJXFNYAVPBLDW-UHFFFAOYSA-N 0 0 229.254 3.007 50 0 BGAARN Cc1ccccc1C(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000000029297 179248744 /nfs/dbraw/zinc/24/87/44/179248744.db2.gz HHZTUIRGKSHRNK-RYUDHWBXSA-N 0 0 231.339 3.113 50 0 BGAARN Cc1ccccc1C(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000000029298 179248722 /nfs/dbraw/zinc/24/87/22/179248722.db2.gz HHZTUIRGKSHRNK-VXGBXAGGSA-N 0 0 231.339 3.113 50 0 BGAARN CCN(C(=O)c1cccnc1)c1ccccc1C ZINC000000029332 343991104 /nfs/dbraw/zinc/99/11/04/343991104.db2.gz JFQWLJWLCRYTOK-UHFFFAOYSA-N 0 0 240.306 3.057 50 0 BGAARN CCOc1ccccc1NC(=O)c1cccs1 ZINC000000029352 342669991 /nfs/dbraw/zinc/66/99/91/342669991.db2.gz ACSBZKRELYIECK-UHFFFAOYSA-N 0 0 247.319 3.399 50 0 BGAARN CCN(Cc1ccccc1)C(=O)c1cccs1 ZINC000000029354 342669937 /nfs/dbraw/zinc/66/99/37/342669937.db2.gz SNXLDNIGLODSBL-UHFFFAOYSA-N 0 0 245.347 3.410 50 0 BGAARN C[C@H](NC(=O)c1cccs1)c1ccccc1 ZINC000000029364 397914064 /nfs/dbraw/zinc/91/40/64/397914064.db2.gz LEDNWIDPUBDPLC-JTQLQIEISA-N 0 0 231.320 3.239 50 0 BGAARN C[C@@H](NC(=O)c1cccs1)c1ccccc1 ZINC000000029365 175851705 /nfs/dbraw/zinc/85/17/05/175851705.db2.gz LEDNWIDPUBDPLC-SNVBAGLBSA-N 0 0 231.320 3.239 50 0 BGAARN O=C(NC1CCCC1)c1ccccc1Cl ZINC000000029530 182111746 /nfs/dbraw/zinc/11/17/46/182111746.db2.gz CPNGSHJWSSUBEM-UHFFFAOYSA-N 0 0 223.703 3.012 50 0 BGAARN CC[C@H]1CCCCN1C(=O)c1ccc(OC)cc1 ZINC000000029563 171607173 /nfs/dbraw/zinc/60/71/73/171607173.db2.gz HMCALWMAVYTOSL-ZDUSSCGKSA-N 0 0 247.338 3.100 50 0 BGAARN CC[C@@H]1CCCCN1C(=O)c1ccc(OC)cc1 ZINC000000029564 170962186 /nfs/dbraw/zinc/96/21/86/170962186.db2.gz HMCALWMAVYTOSL-CYBMUJFWSA-N 0 0 247.338 3.100 50 0 BGAARN Cc1cccc(C(=O)N(C)Cc2ccccc2)c1 ZINC000000029579 179005251 /nfs/dbraw/zinc/00/52/51/179005251.db2.gz JKZAMMGRYHTBNY-UHFFFAOYSA-N 0 0 239.318 3.267 50 0 BGAARN CN(Cc1ccccc1)C(=O)c1cccs1 ZINC000000029586 397913982 /nfs/dbraw/zinc/91/39/82/397913982.db2.gz XCMHZQWNSHYHOD-UHFFFAOYSA-N 0 0 231.320 3.020 50 0 BGAARN C[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 ZINC000000029709 177095388 /nfs/dbraw/zinc/09/53/88/177095388.db2.gz FYEPSFHWPZWNKT-JTQLQIEISA-N 0 0 237.730 3.212 50 0 BGAARN C[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 ZINC000000029710 176095760 /nfs/dbraw/zinc/09/57/60/176095760.db2.gz FYEPSFHWPZWNKT-SNVBAGLBSA-N 0 0 237.730 3.212 50 0 BGAARN O=C(NC1CCCCC1)c1cccc(Cl)c1 ZINC000000029715 182114133 /nfs/dbraw/zinc/11/41/33/182114133.db2.gz OVLRIRXRCDDACZ-UHFFFAOYSA-N 0 0 237.730 3.403 50 0 BGAARN O=C(NCc1ccccc1)c1cccc(Cl)c1 ZINC000000029716 182257398 /nfs/dbraw/zinc/25/73/98/182257398.db2.gz VLWCOVLTTGVSTL-UHFFFAOYSA-N 0 0 245.709 3.270 50 0 BGAARN C[C@H]1CCCCN1C(=O)c1cccc(Cl)c1 ZINC000000029719 177073830 /nfs/dbraw/zinc/07/38/30/177073830.db2.gz XOPVEBUJUIHNCK-JTQLQIEISA-N 0 0 237.730 3.355 50 0 BGAARN C[C@@H]1CCCCN1C(=O)c1cccc(Cl)c1 ZINC000000029720 176069394 /nfs/dbraw/zinc/06/93/94/176069394.db2.gz XOPVEBUJUIHNCK-SNVBAGLBSA-N 0 0 237.730 3.355 50 0 BGAARN CN(Cc1ccccc1)C(=O)c1ccccc1F ZINC000000029737 397913959 /nfs/dbraw/zinc/91/39/59/397913959.db2.gz KOBVGVQXXOZADP-UHFFFAOYSA-N 0 0 243.281 3.098 50 0 BGAARN CN(C(=O)c1ccccc1F)C1CCCCC1 ZINC000000029738 172342577 /nfs/dbraw/zinc/34/25/77/172342577.db2.gz JNYRYLKPQGMNQV-UHFFFAOYSA-N 0 0 235.302 3.230 50 0 BGAARN CCN(C(=O)c1ccccc1F)c1ccccc1 ZINC000000029739 342669943 /nfs/dbraw/zinc/66/99/43/342669943.db2.gz NJRSSFXFOQBREZ-UHFFFAOYSA-N 0 0 243.281 3.492 50 0 BGAARN COc1cccc(NC(=O)c2ccc(F)cc2)c1 ZINC000000029752 175277961 /nfs/dbraw/zinc/27/79/61/175277961.db2.gz MJLHHRBCBHSRSY-UHFFFAOYSA-N 0 0 245.253 3.087 50 0 BGAARN CN(C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000000029753 172340173 /nfs/dbraw/zinc/34/01/73/172340173.db2.gz GHQGUBZUUFNBBS-UHFFFAOYSA-N 0 0 229.254 3.102 50 0 BGAARN O=C(NC1CCCCCC1)c1ccc(F)cc1 ZINC000000029764 182114063 /nfs/dbraw/zinc/11/40/63/182114063.db2.gz KKLOVEXTMZFRRQ-UHFFFAOYSA-N 0 0 235.302 3.278 50 0 BGAARN CC[C@H]1CCCCN1C(=O)c1ccc(F)cc1 ZINC000000029768 171605820 /nfs/dbraw/zinc/60/58/20/171605820.db2.gz WPPYTWIYKOKKIH-ZDUSSCGKSA-N 0 0 235.302 3.230 50 0 BGAARN CC[C@@H]1CCCCN1C(=O)c1ccc(F)cc1 ZINC000000029769 342669960 /nfs/dbraw/zinc/66/99/60/342669960.db2.gz WPPYTWIYKOKKIH-CYBMUJFWSA-N 0 0 235.302 3.230 50 0 BGAARN O=C(c1ccc(F)cc1)N1CCc2ccccc21 ZINC000000029770 182660810 /nfs/dbraw/zinc/66/08/10/182660810.db2.gz FZMVZJOCYNSJOF-UHFFFAOYSA-N 0 0 241.265 3.029 50 0 BGAARN CN(Cc1ccccc1)C(=O)c1ccc(F)cc1 ZINC000000029773 397913988 /nfs/dbraw/zinc/91/39/88/397913988.db2.gz PJYDMQKKOGHSPD-UHFFFAOYSA-N 0 0 243.281 3.098 50 0 BGAARN CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000000029774 172340213 /nfs/dbraw/zinc/34/02/13/172340213.db2.gz NAFDVGNDPWRIRS-UHFFFAOYSA-N 0 0 235.302 3.230 50 0 BGAARN Cc1ccccc1NC(=O)c1ccc(F)cc1 ZINC000000029776 179303553 /nfs/dbraw/zinc/30/35/53/179303553.db2.gz DLMPAJQXLYSWKU-UHFFFAOYSA-N 0 0 229.254 3.386 50 0 BGAARN Cc1ccc(CNC(=O)c2ccc(F)cc2)cc1 ZINC000000029780 342669921 /nfs/dbraw/zinc/66/99/21/342669921.db2.gz DZWRECUKOMUNER-UHFFFAOYSA-N 0 0 243.281 3.064 50 0 BGAARN CC(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000000029781 342669957 /nfs/dbraw/zinc/66/99/57/342669957.db2.gz LOMOXRTYAVAHDR-UHFFFAOYSA-N 0 0 231.217 3.300 50 0 BGAARN CCc1cccc(C)c1NC(=O)C(C)C ZINC000000029783 384272246 /nfs/dbraw/zinc/27/22/46/384272246.db2.gz CIQTZXRNNMWOAC-UHFFFAOYSA-N 0 0 205.301 3.152 50 0 BGAARN CC(C)CNC(=O)c1ccc(Cl)c(Cl)c1 ZINC000000029884 346402956 /nfs/dbraw/zinc/40/29/56/346402956.db2.gz FJKZDEJNYCPWKR-UHFFFAOYSA-N 0 0 246.137 3.379 50 0 BGAARN CC(C)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000000029888 167087554 /nfs/dbraw/zinc/08/75/54/167087554.db2.gz HRQFVHHYFOMACR-UHFFFAOYSA-N 0 0 232.110 3.132 50 0 BGAARN 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COc1cccc(-c2cccc(OC)c2)c1 ZINC000000057148 175235406 /nfs/dbraw/zinc/23/54/06/175235406.db2.gz UCHNVSDXSPIKRG-UHFFFAOYSA-N 0 0 214.264 3.371 50 0 BGAARN CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000000057287 172382824 /nfs/dbraw/zinc/38/28/24/172382824.db2.gz XMTQQYYKAHVGBJ-UHFFFAOYSA-N 0 0 233.098 3.087 50 0 in-vitro BGAARN CC(C)OC(=O)Nc1cccc(Cl)c1 ZINC000000057368 167166087 /nfs/dbraw/zinc/16/60/87/167166087.db2.gz CWJSHJJYOPWUGX-UHFFFAOYSA-N 0 0 213.664 3.297 50 0 investigational BGAARN CCC(=O)c1ccc2cc(N(C)C)ccc2c1 ZINC000000057590 168257046 /nfs/dbraw/zinc/25/70/46/168257046.db2.gz MPPQGYCZBNURDG-UHFFFAOYSA-N 0 0 227.307 3.499 50 0 in-vitro BGAARN O=c1cc(-c2ccccc2)oc2ccccc12 ZINC000000057674 182991722 /nfs/dbraw/zinc/99/17/22/182991722.db2.gz VHBFFQKBGNRLFZ-UHFFFAOYSA-N 0 0 222.243 3.460 50 0 metabolite,world BGAARN O=c1c(O)c(-c2ccccc2)oc2ccccc21 ZINC000000057675 342672103 /nfs/dbraw/zinc/67/21/03/342672103.db2.gz HVQAJTFOCKOKIN-UHFFFAOYSA-N 0 0 238.242 3.166 50 0 endogenous,in-man BGAARN O=c1cccc2oc(-c3ccccc3)cc(O)c1-2 ZINC000000057676 342672084 /nfs/dbraw/zinc/67/20/84/342672084.db2.gz IYBLVRRCNVHZQJ-UHFFFAOYSA-N 0 0 238.242 3.166 50 0 biogenic,in-vivo BGAARN O=c1cc(-c2ccccc2)oc2ccc(O)cc12 ZINC000000057677 342672134 /nfs/dbraw/zinc/67/21/34/342672134.db2.gz GPZYYYGYCRFPBU-UHFFFAOYSA-N 0 0 238.242 3.166 50 0 biogenic,in-vitro BGAARN O=c1cc(-c2cccc(O)c2)oc2ccccc12 ZINC000000057678 355891835 /nfs/dbraw/zinc/89/18/35/355891835.db2.gz ISZWRZGKEWQACU-UHFFFAOYSA-N 0 0 238.242 3.166 50 0 in-vitro BGAARN O=c1cc(-c2ccc(O)cc2)oc2ccccc12 ZINC000000057679 343997198 /nfs/dbraw/zinc/99/71/98/343997198.db2.gz SHGLJXBLXNNCTE-UHFFFAOYSA-N 0 0 238.242 3.166 50 0 in-vitro BGAARN FC(F)(F)c1cccc(-c2cc[nH]n2)c1 ZINC000000057711 383822237 /nfs/dbraw/zinc/82/22/37/383822237.db2.gz VHGYUJSYTDIYSS-UHFFFAOYSA-N 0 0 212.174 3.096 50 0 BGAARN CCOc1cc(=O)oc2cc(C)c(Cl)cc12 ZINC000000057821 170516290 /nfs/dbraw/zinc/51/62/90/170516290.db2.gz DBHGODLJWMKCQG-UHFFFAOYSA-N 0 0 238.670 3.154 50 0 BGAARN O=C1C[C@H](c2ccccc2)Oc2ccc(O)cc21 ZINC000000057917 182785357 /nfs/dbraw/zinc/78/53/57/182785357.db2.gz XYHWPQUEOOBIOW-OAHLLOKOSA-N 0 0 240.258 3.099 50 0 in-vivo BGAARN O=C1C[C@@H](c2ccccc2)Oc2ccc(O)cc21 ZINC000000057918 487531848 /nfs/dbraw/zinc/53/18/48/487531848.db2.gz XYHWPQUEOOBIOW-HNNXBMFYSA-N 0 0 240.258 3.099 50 0 in-vivo BGAARN O=C1C[C@H](c2ccccc2)Oc2cc(O)ccc21 ZINC000000057919 342672116 /nfs/dbraw/zinc/67/21/16/342672116.db2.gz SWAJPHCXKPCPQZ-CQSZACIVSA-N 0 0 240.258 3.099 50 0 biogenic,in-vivo BGAARN O=C1C[C@@H](c2ccccc2)Oc2cc(O)ccc21 ZINC000000057920 353784534 /nfs/dbraw/zinc/78/45/34/353784534.db2.gz SWAJPHCXKPCPQZ-AWEZNQCLSA-N 0 0 240.258 3.099 50 0 biogenic,in-vivo BGAARN O=C1C[C@@H](c2ccc(O)cc2)Oc2ccccc21 ZINC000000057922 342672133 /nfs/dbraw/zinc/67/21/33/342672133.db2.gz ZLHVIYHWWQYJID-HNNXBMFYSA-N 0 0 240.258 3.099 50 0 in-vivo BGAARN O=C1C[C@H](c2ccc(O)cc2)Oc2ccccc21 ZINC000000057923 182785159 /nfs/dbraw/zinc/78/51/59/182785159.db2.gz ZLHVIYHWWQYJID-OAHLLOKOSA-N 0 0 240.258 3.099 50 0 in-vitro BGAARN O=C1C[C@@H](c2cccc(O)c2)Oc2ccccc21 ZINC000000057924 182778514 /nfs/dbraw/zinc/77/85/14/182778514.db2.gz JVSPTYZZNUXJHN-HNNXBMFYSA-N 0 0 240.258 3.099 50 0 in-vitro BGAARN O=C1C[C@H](c2cccc(O)c2)Oc2ccccc21 ZINC000000057925 182785394 /nfs/dbraw/zinc/78/53/94/182785394.db2.gz JVSPTYZZNUXJHN-OAHLLOKOSA-N 0 0 240.258 3.099 50 0 in-vitro BGAARN O=C1C[C@H](c2ccccc2O)Oc2ccccc21 ZINC000000057926 342672044 /nfs/dbraw/zinc/67/20/44/342672044.db2.gz KZKWCKFDCPVDFJ-OAHLLOKOSA-N 0 0 240.258 3.099 50 0 BGAARN O=C1C[C@@H](c2ccccc2O)Oc2ccccc21 ZINC000000057927 342672153 /nfs/dbraw/zinc/67/21/53/342672153.db2.gz KZKWCKFDCPVDFJ-HNNXBMFYSA-N 0 0 240.258 3.099 50 0 BGAARN O=c1ccoc2c(Cl)cc(Cl)cc12 ZINC000000057969 183006325 /nfs/dbraw/zinc/00/63/25/183006325.db2.gz WCIMKEGMFYKKSQ-UHFFFAOYSA-N 0 0 215.035 3.100 50 0 BGAARN O=c1oc2ccccc2cc1-c1ccccc1 ZINC000000057995 383821289 /nfs/dbraw/zinc/82/12/89/383821289.db2.gz HWDSXZLYIKESML-UHFFFAOYSA-N 0 0 222.243 3.460 50 0 BGAARN O=C1C[C@H](c2ccccc2)Oc2ccccc21 ZINC000000058113 355891488 /nfs/dbraw/zinc/89/14/88/355891488.db2.gz ZONYXWQDUYMKFB-OAHLLOKOSA-N 0 0 224.259 3.393 50 0 biogenic,in-vivo BGAARN O=C1C[C@@H](c2ccccc2)Oc2ccccc21 ZINC000000058114 182777751 /nfs/dbraw/zinc/77/77/51/182777751.db2.gz ZONYXWQDUYMKFB-HNNXBMFYSA-N 0 0 224.259 3.393 50 0 in-vivo BGAARN Nc1ccc(C(F)(F)F)cc1Br ZINC000000058140 342672161 /nfs/dbraw/zinc/67/21/61/342672161.db2.gz QKRJIXSZTKOFTD-UHFFFAOYSA-N 0 0 240.022 3.050 50 0 BGAARN Cc1ccc2nc(Cl)c(C=O)cc2c1 ZINC000000058232 342672128 /nfs/dbraw/zinc/67/21/28/342672128.db2.gz FSLNYYZJXMGKHK-UHFFFAOYSA-N 0 0 205.644 3.009 50 0 BGAARN Cc1cccc2cc(C=O)c(Cl)nc12 ZINC000000058233 179226345 /nfs/dbraw/zinc/22/63/45/179226345.db2.gz YPBRSXNRWFUUOE-UHFFFAOYSA-N 0 0 205.644 3.009 50 0 BGAARN COc1ccc(NC(=O)c2cccs2)cc1 ZINC000000058998 175147622 /nfs/dbraw/zinc/14/76/22/175147622.db2.gz DTHZTXGJRSLGFS-UHFFFAOYSA-N 0 0 233.292 3.009 50 0 BGAARN Cc1ccc(NC(=O)c2ccco2)cc1C ZINC000000059115 342672059 /nfs/dbraw/zinc/67/20/59/342672059.db2.gz VEGUVCOEABXDND-UHFFFAOYSA-N 0 0 215.252 3.149 50 0 BGAARN O=Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000000059446 383822242 /nfs/dbraw/zinc/82/22/42/383822242.db2.gz LZGBMIZREYTWRI-UHFFFAOYSA-N 0 0 248.285 3.352 50 0 BGAARN Cc1ccc(NC(=O)COc2ccccc2)cc1 ZINC000000059855 342672048 /nfs/dbraw/zinc/67/20/48/342672048.db2.gz AHRKKUQKANKFCK-UHFFFAOYSA-N 0 0 241.290 3.013 50 0 BGAARN Cc1cccc(NC(=O)COc2ccccc2)c1 ZINC000000059856 179129003 /nfs/dbraw/zinc/12/90/03/179129003.db2.gz OPCKYFWSSCWDOG-UHFFFAOYSA-N 0 0 241.290 3.013 50 0 BGAARN C[C@H](NC(=O)c1ccccc1F)c1ccccc1 ZINC000000059860 383821709 /nfs/dbraw/zinc/82/17/09/383821709.db2.gz VIRPPWOXGYLSSI-NSHDSACASA-N 0 0 243.281 3.317 50 0 BGAARN C[C@@H](NC(=O)c1ccccc1F)c1ccccc1 ZINC000000059861 383821858 /nfs/dbraw/zinc/82/18/58/383821858.db2.gz VIRPPWOXGYLSSI-LLVKDONJSA-N 0 0 243.281 3.317 50 0 BGAARN O=[N+]([O-])/C=C/c1ccc(Cl)cc1Cl ZINC000000060160 182919051 /nfs/dbraw/zinc/91/90/51/182919051.db2.gz LIWIJBBAMBDXME-ONEGZZNKSA-N 0 0 218.039 3.241 50 0 BGAARN O=C(/C=C/c1ccccc1)Nc1ccccc1 ZINC000000060228 181840301 /nfs/dbraw/zinc/84/03/01/181840301.db2.gz FIIZQHKGJMRJIL-VAWYXSNFSA-N 0 0 223.275 3.339 50 0 BGAARN COc1ccccc1C(=O)Nc1ccccc1C ZINC000000060232 175319134 /nfs/dbraw/zinc/31/91/34/175319134.db2.gz HTNMRKCJVXHALM-UHFFFAOYSA-N 0 0 241.290 3.256 50 0 BGAARN Cc1ccc(C(=O)Nc2cccc(F)c2)cc1 ZINC000000060252 178438542 /nfs/dbraw/zinc/43/85/42/178438542.db2.gz PQRSXKFJFJPAAR-UHFFFAOYSA-N 0 0 229.254 3.386 50 0 BGAARN O=C(Nc1nccs1)c1ccc(Cl)cc1 ZINC000000060374 182401898 /nfs/dbraw/zinc/40/18/98/182401898.db2.gz PMLPORHMVWQTCZ-UHFFFAOYSA-N 0 0 238.699 3.049 50 0 BGAARN Nc1ccc(-c2cc3ccccc3oc2=O)cc1 ZINC000000060590 342672175 /nfs/dbraw/zinc/67/21/75/342672175.db2.gz LYIBWAQRUZXFGC-UHFFFAOYSA-N 0 0 237.258 3.042 50 0 BGAARN CC(C)CNC(=O)c1cc(Cl)ccc1Cl ZINC000000060714 342672083 /nfs/dbraw/zinc/67/20/83/342672083.db2.gz GBUQGMQGZWNXIB-UHFFFAOYSA-N 0 0 246.137 3.379 50 0 BGAARN O=C(c1cc(Cl)ccc1Cl)N1CCCC1 ZINC000000060727 342672105 /nfs/dbraw/zinc/67/21/05/342672105.db2.gz ZBLMSPLMTIKIRS-UHFFFAOYSA-N 0 0 244.121 3.229 50 0 BGAARN CC(C)NC(=O)c1c(Cl)cccc1Cl ZINC000000060737 167086222 /nfs/dbraw/zinc/08/62/22/167086222.db2.gz RVVUJPWPIYIZSP-UHFFFAOYSA-N 0 0 232.110 3.132 50 0 BGAARN CC[C@@H](C)NC(=O)c1ccc(N(CC)CC)cc1 ZINC000000060751 342672112 /nfs/dbraw/zinc/67/21/12/342672112.db2.gz LLARYZYDHQZWGY-GFCCVEGCSA-N 0 0 248.370 3.061 50 0 BGAARN CC[C@H](C)NC(=O)c1ccc(N(CC)CC)cc1 ZINC000000060752 171337819 /nfs/dbraw/zinc/33/78/19/171337819.db2.gz LLARYZYDHQZWGY-LBPRGKRZSA-N 0 0 248.370 3.061 50 0 BGAARN CCN(CC)c1ccc(C(=O)NC(C)(C)C)cc1 ZINC000000060753 187407691 /nfs/dbraw/zinc/40/76/91/187407691.db2.gz SVOTXKCOLIQGQF-UHFFFAOYSA-N 0 0 248.370 3.061 50 0 BGAARN CCOc1ccccc1NC(=O)c1ccc(C)o1 ZINC000000060912 342672172 /nfs/dbraw/zinc/67/21/72/342672172.db2.gz VIQGUIIKAGURBP-UHFFFAOYSA-N 0 0 245.278 3.239 50 0 BGAARN Cc1ccc(O)c(-c2cc(C(F)(F)F)on2)c1 ZINC000000061018 342672362 /nfs/dbraw/zinc/67/23/62/342672362.db2.gz IYHJIRNDFJWDPR-UHFFFAOYSA-N 0 0 243.184 3.374 50 0 BGAARN COc1ccc(-c2ccc(C=O)o2)cc1Cl ZINC000000061814 175032846 /nfs/dbraw/zinc/03/28/46/175032846.db2.gz ZPFXNBOOLWTXFB-UHFFFAOYSA-N 0 0 236.654 3.421 50 0 BGAARN c1ccc(-c2nnc(-c3ccccc3)o2)cc1 ZINC000000061841 183383307 /nfs/dbraw/zinc/38/33/07/183383307.db2.gz DCJKUXYSYJBBRD-UHFFFAOYSA-N 0 0 222.247 3.404 50 0 BGAARN CCOc1ccc(NC(=O)c2cccs2)cc1 ZINC000000062038 170552052 /nfs/dbraw/zinc/55/20/52/170552052.db2.gz UXFCUPWIXSFABY-UHFFFAOYSA-N 0 0 247.319 3.399 50 0 BGAARN Cc1ccc2c(=O)cc(C(F)F)oc2c1 ZINC000000062125 178937797 /nfs/dbraw/zinc/93/77/97/178937797.db2.gz BFNGPUUFAPPMKG-UHFFFAOYSA-N 0 0 210.179 3.039 50 0 BGAARN O=c1cc(-c2ccccc2)nc(-c2ccccc2)o1 ZINC000000062146 344131915 /nfs/dbraw/zinc/13/19/15/344131915.db2.gz HGXBMFQXAJRXKB-UHFFFAOYSA-N 0 0 249.269 3.369 50 0 BGAARN COC(=O)c1c(C)[nH]c(C)c1-c1ccc(C)cc1 ZINC000000062205 383821928 /nfs/dbraw/zinc/82/19/28/383821928.db2.gz YPFVCLDHXMFUMX-UHFFFAOYSA-N 0 0 243.306 3.394 50 0 BGAARN Cc1ccc(C(=O)Nc2cccc(C)c2)o1 ZINC000000062484 384271404 /nfs/dbraw/zinc/27/14/04/384271404.db2.gz GUGBPEWYOQZBBS-UHFFFAOYSA-N 0 0 215.252 3.149 50 0 BGAARN Cc1nc2ccccc2n1C(=O)c1cccs1 ZINC000000062948 180101238 /nfs/dbraw/zinc/10/12/38/180101238.db2.gz JJTXTAMFDCPENL-UHFFFAOYSA-N 0 0 242.303 3.095 50 0 BGAARN Cc1cccc2nc3c(nc12)-c1ccccc1C3=O ZINC000000063265 179231600 /nfs/dbraw/zinc/23/16/00/179231600.db2.gz GRMXZXPXUQERMC-UHFFFAOYSA-N 0 0 246.269 3.150 50 0 BGAARN Nc1ncc(Cc2cccc3ccccc32)s1 ZINC000000063298 342672445 /nfs/dbraw/zinc/67/24/45/342672445.db2.gz WKKWSBMLQGKXKT-UHFFFAOYSA-N 0 0 240.331 3.469 50 0 BGAARN CCN(CC)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000000063896 169744029 /nfs/dbraw/zinc/74/40/29/169744029.db2.gz WBPWCIRTQWZMBD-JXMROGBWSA-N 0 0 237.730 3.222 50 0 BGAARN CC(C)(C)NC(=O)/C=C/c1ccc(Cl)cc1 ZINC000000063905 344134982 /nfs/dbraw/zinc/13/49/82/344134982.db2.gz XSTZUHZREZVOJB-RMKNXTFCSA-N 0 0 237.730 3.268 50 0 BGAARN O=C(/C=C/c1ccc(Cl)cc1)N1CCCCC1 ZINC000000063912 384580061 /nfs/dbraw/zinc/58/00/61/384580061.db2.gz UCBCOMZMXLGOSD-RMKNXTFCSA-N 0 0 249.741 3.366 50 0 biogenic,in-vitro BGAARN CC(C)(C)NC(=O)/C=C/c1ccccc1Cl ZINC000000064059 386332363 /nfs/dbraw/zinc/33/23/63/386332363.db2.gz GIYWYVALTOFQIM-CMDGGOBGSA-N 0 0 237.730 3.268 50 0 BGAARN O=C(/C=C/c1ccccc1Cl)N1CCCCC1 ZINC000000064065 384592020 /nfs/dbraw/zinc/59/20/20/384592020.db2.gz NKUMRMBHORTUFO-CMDGGOBGSA-N 0 0 249.741 3.366 50 0 BGAARN O=C(Cc1ccc(F)cc1)Nc1ccccc1F ZINC000000064674 182037017 /nfs/dbraw/zinc/03/70/17/182037017.db2.gz OZMMIOWGWHESJE-UHFFFAOYSA-N 0 0 247.244 3.146 50 0 BGAARN COc1ccccc1-c1nnc(-c2ccco2)o1 ZINC000000064817 175312271 /nfs/dbraw/zinc/31/22/71/175312271.db2.gz HAWBKDLFOZDXNV-UHFFFAOYSA-N 0 0 242.234 3.005 50 0 BGAARN Cc1cccc(NC(=O)Cc2ccccc2)c1 ZINC000000064835 179129298 /nfs/dbraw/zinc/12/92/98/179129298.db2.gz XIZNMZFOCKTOLH-UHFFFAOYSA-N 0 0 225.291 3.176 50 0 BGAARN Cc1ccccc1NC(=O)Cc1ccccc1 ZINC000000064857 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179133294 /nfs/dbraw/zinc/13/32/94/179133294.db2.gz HCMVYMNNVUNYNW-UHFFFAOYSA-N 0 0 232.327 3.449 50 0 BGAARN O=C(NC1CCCCC1)OC1CCCCC1 ZINC000000395299 182112310 /nfs/dbraw/zinc/11/23/10/182112310.db2.gz JEAXEFPTKIJYRO-UHFFFAOYSA-N 0 0 225.332 3.378 50 0 BGAARN COc1cccc(NC(=O)Oc2ccccc2)c1 ZINC000000395370 175277663 /nfs/dbraw/zinc/27/76/63/175277663.db2.gz WVMWKYUMMAHSGU-UHFFFAOYSA-N 0 0 243.262 3.306 50 0 BGAARN Cc1ccc(NC(=O)Oc2cccnc2)c(C)c1 ZINC000000395386 342686304 /nfs/dbraw/zinc/68/63/04/342686304.db2.gz NGYLJLOHNKKSNK-UHFFFAOYSA-N 0 0 242.278 3.309 50 0 BGAARN Cc1ccc(NC(=O)NCc2ccco2)c(C)c1 ZINC000000395413 342686323 /nfs/dbraw/zinc/68/63/23/342686323.db2.gz VGJRJZNTDQRGKE-UHFFFAOYSA-N 0 0 244.294 3.218 50 0 BGAARN Cc1ccc(Cl)cc1NC(=O)NC(C)C ZINC000000395420 384318855 /nfs/dbraw/zinc/31/88/55/384318855.db2.gz RNSFHSUJRMENAE-UHFFFAOYSA-N 0 0 226.707 3.178 50 0 BGAARN COc1cccc(NC(=O)Nc2ccccc2)c1 ZINC000000395445 175277604 /nfs/dbraw/zinc/27/76/04/175277604.db2.gz 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C[C@@H]1CCCC[C@H]1NC(=O)NC1CCCCC1 ZINC000000395828 176087656 /nfs/dbraw/zinc/08/76/56/176087656.db2.gz ANYYUZRBKJKUKO-DGCLKSJQSA-N 0 0 238.375 3.197 50 0 BGAARN C[C@H]1CCCC[C@@H]1NC(=O)NC1CCCCC1 ZINC000000395829 177081578 /nfs/dbraw/zinc/08/15/78/177081578.db2.gz ANYYUZRBKJKUKO-AAEUAGOBSA-N 0 0 238.375 3.197 50 0 BGAARN C[C@@H]1CCCC[C@@H]1NC(=O)NC1CCCCC1 ZINC000000395830 176079830 /nfs/dbraw/zinc/07/98/30/176079830.db2.gz ANYYUZRBKJKUKO-YPMHNXCESA-N 0 0 238.375 3.197 50 0 BGAARN C[C@H]1CCCC[C@H]1NC(=O)Nc1ccccc1 ZINC000000395839 177088150 /nfs/dbraw/zinc/08/81/50/177088150.db2.gz JXVIIQLNUPXOII-WCQYABFASA-N 0 0 232.327 3.387 50 0 in-vitro BGAARN C[C@@H]1CCCC[C@H]1NC(=O)Nc1ccccc1 ZINC000000395840 176087477 /nfs/dbraw/zinc/08/74/77/176087477.db2.gz JXVIIQLNUPXOII-DGCLKSJQSA-N 0 0 232.327 3.387 50 0 in-vitro BGAARN C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1 ZINC000000395841 177081582 /nfs/dbraw/zinc/08/15/82/177081582.db2.gz JXVIIQLNUPXOII-AAEUAGOBSA-N 0 0 232.327 3.387 50 0 in-vitro BGAARN C[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1 ZINC000000395842 176080083 /nfs/dbraw/zinc/08/00/83/176080083.db2.gz JXVIIQLNUPXOII-YPMHNXCESA-N 0 0 232.327 3.387 50 0 in-vitro BGAARN CC(C)[C@@H](C)NC(=O)c1ccccc1Cl ZINC000000395860 167381137 /nfs/dbraw/zinc/38/11/37/167381137.db2.gz KVTCBMNCGRUEGO-SECBINFHSA-N 0 0 225.719 3.114 50 0 BGAARN CC(C)[C@H](C)NC(=O)c1ccccc1Cl ZINC000000395861 191117060 /nfs/dbraw/zinc/11/70/60/191117060.db2.gz KVTCBMNCGRUEGO-VIFPVBQESA-N 0 0 225.719 3.114 50 0 BGAARN Cc1cccnc1NC(=O)c1ccccc1Cl ZINC000000395868 179393922 /nfs/dbraw/zinc/39/39/22/179393922.db2.gz RNCBXWHIJVKATD-UHFFFAOYSA-N 0 0 246.697 3.296 50 0 BGAARN Cc1cc2cc[nH]c2c(Br)c1 ZINC000000395994 188273579 /nfs/dbraw/zinc/27/35/79/188273579.db2.gz DCPYEEKBRKJUCY-UHFFFAOYSA-N 0 0 210.074 3.239 50 0 BGAARN Fc1ccc(Br)cc1Cl ZINC000000396092 342686258 /nfs/dbraw/zinc/68/62/58/342686258.db2.gz CJTIWGBQCVYTQE-UHFFFAOYSA-N 0 0 209.445 3.242 50 0 BGAARN c1ccc(SCn2nnc3ccccc32)cc1 ZINC000000396146 383864263 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169654533 /nfs/dbraw/zinc/65/45/33/169654533.db2.gz MHXMEZIIJPPMPK-RYUDHWBXSA-N 0 0 217.312 3.004 50 0 BGAARN CCN(C(=O)[C@@H]1C[C@H]1C)c1ccccc1C ZINC000032876345 169650580 /nfs/dbraw/zinc/65/05/80/169650580.db2.gz MHXMEZIIJPPMPK-VXGBXAGGSA-N 0 0 217.312 3.004 50 0 BGAARN CCN(C(=O)[C@H]1C[C@H]1C)c1ccccc1C ZINC000032876346 387517476 /nfs/dbraw/zinc/51/74/76/387517476.db2.gz MHXMEZIIJPPMPK-NEPJUHHUSA-N 0 0 217.312 3.004 50 0 BGAARN CCN(C(=O)C1CCC1)c1ccccc1C ZINC000032876348 354555662 /nfs/dbraw/zinc/55/56/62/354555662.db2.gz NGYNACIZLWOMJT-UHFFFAOYSA-N 0 0 217.312 3.148 50 0 BGAARN CCN(C(=O)c1ccoc1)c1ccccc1C ZINC000032876349 354555612 /nfs/dbraw/zinc/55/56/12/354555612.db2.gz PNTVNTLEBSHJQE-UHFFFAOYSA-N 0 0 229.279 3.255 50 0 BGAARN C[C@@H](Nc1nc2ccccc2o1)c1ccccn1 ZINC000032876586 350211836 /nfs/dbraw/zinc/21/18/36/350211836.db2.gz LBULKGAAVPUWFL-SNVBAGLBSA-N 0 0 239.278 3.396 50 0 BGAARN C[C@H](Nc1nc2ccccc2o1)c1ccccn1 ZINC000032876587 350211934 /nfs/dbraw/zinc/21/19/34/350211934.db2.gz 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ZINC000032907022 176592022 /nfs/dbraw/zinc/59/20/22/176592022.db2.gz GVRKSZDKQKXDRK-SECBINFHSA-N 0 0 237.730 3.211 50 0 BGAARN C[C@@H](C1CC1)N(C)C(=O)c1cccc(Cl)c1 ZINC000032907031 343243901 /nfs/dbraw/zinc/24/39/01/343243901.db2.gz XDGNWOKICHKASF-VIFPVBQESA-N 0 0 237.730 3.211 50 0 BGAARN C[C@H](C1CC1)N(C)C(=O)c1cccc(Cl)c1 ZINC000032907032 343243870 /nfs/dbraw/zinc/24/38/70/343243870.db2.gz XDGNWOKICHKASF-SECBINFHSA-N 0 0 237.730 3.211 50 0 BGAARN Cc1cc(C)cc(C(=O)N(C)[C@@H](C)C2CC2)c1 ZINC000032907043 177892081 /nfs/dbraw/zinc/89/20/81/177892081.db2.gz PLJVHKHDKQZLAL-LBPRGKRZSA-N 0 0 231.339 3.174 50 0 BGAARN Cc1cc(C)cc(C(=O)N(C)[C@H](C)C2CC2)c1 ZINC000032907044 385189778 /nfs/dbraw/zinc/18/97/78/385189778.db2.gz PLJVHKHDKQZLAL-GFCCVEGCSA-N 0 0 231.339 3.174 50 0 BGAARN Cc1ccc(C(=O)N(C)[C@@H](C)C2CC2)cc1C ZINC000032907049 178379929 /nfs/dbraw/zinc/37/99/29/178379929.db2.gz KASOAXLZKFGSER-LBPRGKRZSA-N 0 0 231.339 3.174 50 0 BGAARN Cc1ccc(C(=O)N(C)[C@H](C)C2CC2)cc1C ZINC000032907050 178380657 /nfs/dbraw/zinc/38/06/57/178380657.db2.gz KASOAXLZKFGSER-GFCCVEGCSA-N 0 0 231.339 3.174 50 0 BGAARN C[C@@H](C1CC1)N(C)C(=O)c1cc2c(s1)CCC2 ZINC000032907055 175632875 /nfs/dbraw/zinc/63/28/75/175632875.db2.gz VALSAOGRLRPPTO-VIFPVBQESA-N 0 0 249.379 3.107 50 0 BGAARN C[C@H](C1CC1)N(C)C(=O)c1cc2c(s1)CCC2 ZINC000032907056 343243563 /nfs/dbraw/zinc/24/35/63/343243563.db2.gz VALSAOGRLRPPTO-SECBINFHSA-N 0 0 249.379 3.107 50 0 BGAARN Cc1cc(C(=O)N(C)[C@@H](C)C2CC2)c(C)s1 ZINC000032907073 387760699 /nfs/dbraw/zinc/76/06/99/387760699.db2.gz BDZUAEHCHWWBPE-VIFPVBQESA-N 0 0 237.368 3.235 50 0 BGAARN Cc1cc(C(=O)N(C)[C@H](C)C2CC2)c(C)s1 ZINC000032907074 387761261 /nfs/dbraw/zinc/76/12/61/387761261.db2.gz BDZUAEHCHWWBPE-SECBINFHSA-N 0 0 237.368 3.235 50 0 BGAARN Cc1ccc(C(=O)N(C)[C@@H](C)C2CC2)cc1F ZINC000032907085 178379909 /nfs/dbraw/zinc/37/99/09/178379909.db2.gz UIQAMPPRIQXNJL-JTQLQIEISA-N 0 0 235.302 3.005 50 0 BGAARN Cc1ccc(C(=O)N(C)[C@H](C)C2CC2)cc1F ZINC000032907086 178381637 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ZINC000034955934 181792707 /nfs/dbraw/zinc/79/27/07/181792707.db2.gz SZOSKIQVUBIDGL-UHFFFAOYSA-N 0 0 219.096 3.185 50 0 BGAARN Nc1nc2c(cccc2Cc2ccccc2)s1 ZINC000034955937 343281171 /nfs/dbraw/zinc/28/11/71/343281171.db2.gz OHZLQXODZQFOCE-UHFFFAOYSA-N 0 0 240.331 3.469 50 0 BGAARN Cc1sc(N)nc1-c1c(F)cc(F)cc1F ZINC000034961671 343281876 /nfs/dbraw/zinc/28/18/76/343281876.db2.gz ZKSHIUGLWZXRKP-UHFFFAOYSA-N 0 0 244.241 3.118 50 0 BGAARN OCc1cc(Cl)ccc1OC1CCCC1 ZINC000034961906 183161517 /nfs/dbraw/zinc/16/15/17/183161517.db2.gz HWIGLGGTQAMOQD-UHFFFAOYSA-N 0 0 226.703 3.154 50 0 BGAARN CCc1ccc(-c2ccc(C=O)o2)cc1 ZINC000034975300 171777739 /nfs/dbraw/zinc/77/77/39/171777739.db2.gz ZQSJYWFJKGXZIL-UHFFFAOYSA-N 0 0 200.237 3.322 50 0 BGAARN O=C(CC(F)(F)F)c1cc(F)ccc1F ZINC000034976477 383820901 /nfs/dbraw/zinc/82/09/01/383820901.db2.gz AYYRSWNVHYPHPM-UHFFFAOYSA-N 0 0 224.128 3.100 50 0 BGAARN O=C(c1ccc(F)cc1)c1ccc(F)c(F)c1 ZINC000034976512 343282195 /nfs/dbraw/zinc/28/21/95/343282195.db2.gz CGGUHHGEPAGNJZ-UHFFFAOYSA-N 0 0 236.192 3.335 50 0 BGAARN Cc1ccc(C(=O)c2ccccc2)s1 ZINC000034976777 351368941 /nfs/dbraw/zinc/36/89/41/351368941.db2.gz NZQSKSSFQCFCMX-UHFFFAOYSA-N 0 0 202.278 3.288 50 0 BGAARN O=C(c1ccc(Cl)s1)C1CCC1 ZINC000034976879 343282153 /nfs/dbraw/zinc/28/21/53/343282153.db2.gz QFGINQSECJLBIO-UHFFFAOYSA-N 0 0 200.690 3.384 50 0 BGAARN CC(C)(C)C(=O)c1ccc2c(c1)CCC2 ZINC000034976886 166537130 /nfs/dbraw/zinc/53/71/30/166537130.db2.gz MUYOJOIWSYEDFJ-UHFFFAOYSA-N 0 0 202.297 3.404 50 0 BGAARN CC(C)(C)c1nc2ccc(N)cc2s1 ZINC000034979046 188285442 /nfs/dbraw/zinc/28/54/42/188285442.db2.gz QKGGZKTXLRYIOP-UHFFFAOYSA-N 0 0 206.314 3.176 50 0 BGAARN CC(=O)CCSc1ccc(F)cc1F ZINC000034994189 190970618 /nfs/dbraw/zinc/97/06/18/190970618.db2.gz QRBKZPAJXHTATQ-UHFFFAOYSA-N 0 0 216.252 3.036 50 0 BGAARN CC(=O)[C@H](C)Sc1ccc(F)cc1F ZINC000035013679 351382020 /nfs/dbraw/zinc/38/20/20/351382020.db2.gz QJMJTYCXQRRHLW-ZETCQYMHSA-N 0 0 216.252 3.034 50 0 BGAARN CC(=O)[C@@H](C)Sc1ccc(F)cc1F ZINC000035013681 385715536 /nfs/dbraw/zinc/71/55/36/385715536.db2.gz QJMJTYCXQRRHLW-SSDOTTSWSA-N 0 0 216.252 3.034 50 0 BGAARN CC(=O)[C@H](C)Sc1ccc(F)c(F)c1 ZINC000035014029 351382200 /nfs/dbraw/zinc/38/22/00/351382200.db2.gz KPPKKRHTCGXQPY-ZETCQYMHSA-N 0 0 216.252 3.034 50 0 BGAARN CC(=O)[C@@H](C)Sc1ccc(F)c(F)c1 ZINC000035014031 188081457 /nfs/dbraw/zinc/08/14/57/188081457.db2.gz KPPKKRHTCGXQPY-SSDOTTSWSA-N 0 0 216.252 3.034 50 0 BGAARN CC(=O)CCSc1ccc(F)c(F)c1 ZINC000035014219 188273366 /nfs/dbraw/zinc/27/33/66/188273366.db2.gz UAORJDATSRKTFO-UHFFFAOYSA-N 0 0 216.252 3.036 50 0 BGAARN CC(=O)CCSc1ccc(Cl)cc1 ZINC000035017692 351382204 /nfs/dbraw/zinc/38/22/04/351382204.db2.gz UUZMZIDASFKLTG-UHFFFAOYSA-N 0 0 214.717 3.411 50 0 BGAARN CC(=O)CCSc1ccccc1Cl ZINC000035017694 351382228 /nfs/dbraw/zinc/38/22/28/351382228.db2.gz NQTUNRBBRZMITC-UHFFFAOYSA-N 0 0 214.717 3.411 50 0 BGAARN CC(=O)CCSc1cc(C)ccc1C ZINC000035017702 351382211 /nfs/dbraw/zinc/38/22/11/351382211.db2.gz LZNIOTLYHHUSOH-UHFFFAOYSA-N 0 0 208.326 3.375 50 0 BGAARN CC(=O)CCSc1ccc(C)cc1C ZINC000035017704 351381881 /nfs/dbraw/zinc/38/18/81/351381881.db2.gz RPOPIVZSRPYLDA-UHFFFAOYSA-N 0 0 208.326 3.375 50 0 BGAARN CC(=O)CCSc1ccc(C)c(C)c1 ZINC000035017708 188273354 /nfs/dbraw/zinc/27/33/54/188273354.db2.gz YESWUKIOFCRCHH-UHFFFAOYSA-N 0 0 208.326 3.375 50 0 BGAARN CC(C)CSCC(=O)c1cccc(F)c1 ZINC000035018488 351382222 /nfs/dbraw/zinc/38/22/22/351382222.db2.gz SCBULFLRRBFGIQ-UHFFFAOYSA-N 0 0 226.316 3.398 50 0 BGAARN CC(=O)CSc1ccccc1Br ZINC000035044987 343283705 /nfs/dbraw/zinc/28/37/05/343283705.db2.gz GYJCNXHTLAJBCT-UHFFFAOYSA-N 0 0 245.141 3.130 50 0 BGAARN OCc1cccc(NCc2cccc(Cl)c2)c1 ZINC000035045475 183168230 /nfs/dbraw/zinc/16/82/30/183168230.db2.gz BSRJUEFWALACQM-UHFFFAOYSA-N 0 0 247.725 3.444 50 0 BGAARN OCc1cccc(NCc2ccccc2Cl)c1 ZINC000035045496 183168169 /nfs/dbraw/zinc/16/81/69/183168169.db2.gz JQZGVCZELUMXBP-UHFFFAOYSA-N 0 0 247.725 3.444 50 0 BGAARN Cc1cc2ncnn2c(NCC2CCCCC2)c1 ZINC000035047915 178157768 /nfs/dbraw/zinc/15/77/68/178157768.db2.gz CLEDWZLGFBLDRU-UHFFFAOYSA-N 0 0 244.342 3.030 50 0 BGAARN CCCCC[NH2+]Cc1cccc(F)c1F ZINC000035053644 343283731 /nfs/dbraw/zinc/28/37/31/343283731.db2.gz HDVBIAOQUFRBGQ-UHFFFAOYSA-N 0 0 213.271 3.245 50 0 BGAARN Cc1cc(N2CCc3ccccc3C2)ccc1N ZINC000035082269 132337629 /nfs/dbraw/zinc/33/76/29/132337629.db2.gz PEMQDGGILYBPCT-UHFFFAOYSA-N 0 0 238.334 3.140 50 0 BGAARN Cc1cc(N(C)Cc2ccccc2)ccc1N ZINC000035082273 383828554 /nfs/dbraw/zinc/82/85/54/383828554.db2.gz IOTLBNWDVMHJKQ-UHFFFAOYSA-N 0 0 226.323 3.214 50 0 BGAARN CC(C)c1ccc(C(=O)c2ccccn2)cc1 ZINC000035090578 343283890 /nfs/dbraw/zinc/28/38/90/343283890.db2.gz LADFKBHPBOIEAA-UHFFFAOYSA-N 0 0 225.291 3.436 50 0 BGAARN CCCOC(=O)c1cccc(Br)c1 ZINC000035101594 169301688 /nfs/dbraw/zinc/30/16/88/169301688.db2.gz RMNIKCIJMWATTH-UHFFFAOYSA-N 0 0 243.100 3.016 50 0 BGAARN CCOC(=O)c1cccc(Cl)c1Cl ZINC000035101606 170298877 /nfs/dbraw/zinc/29/88/77/170298877.db2.gz DFAQGXDIXJVBAQ-UHFFFAOYSA-N 0 0 219.067 3.170 50 0 BGAARN CCCCNc1nnc(C)c2ccccc21 ZINC000035121126 168881603 /nfs/dbraw/zinc/88/16/03/168881603.db2.gz IRSWEIMPDUMMMV-UHFFFAOYSA-N 0 0 215.300 3.150 50 0 BGAARN Cc1nnc(NCCC(C)C)c2ccccc12 ZINC000035121130 383831089 /nfs/dbraw/zinc/83/10/89/383831089.db2.gz HJDXOUAVMBVSOM-UHFFFAOYSA-N 0 0 229.327 3.396 50 0 BGAARN CCOC(=O)COc1cc(C(C)C)ccc1C ZINC000035121165 170228856 /nfs/dbraw/zinc/22/88/56/170228856.db2.gz QVQSATXZYLVOAD-UHFFFAOYSA-N 0 0 236.311 3.060 50 0 BGAARN CCC(=O)c1cc(C=Cc2ccccc2)[nH]n1 ZINC000035131892 355843462 /nfs/dbraw/zinc/84/34/62/355843462.db2.gz RASLZOVLAGEGNF-HJWRWDBZSA-N 0 0 226.279 3.173 50 0 BGAARN CC(=O)[C@H](C)Sc1ccccc1Cl ZINC000035182207 355874670 /nfs/dbraw/zinc/87/46/70/355874670.db2.gz NIBPRRHDGHTDTQ-QMMMGPOBSA-N 0 0 214.717 3.410 50 0 BGAARN CC(=O)[C@@H](C)Sc1ccccc1Cl ZINC000035182208 355874776 /nfs/dbraw/zinc/87/47/76/355874776.db2.gz NIBPRRHDGHTDTQ-MRVPVSSYSA-N 0 0 214.717 3.410 50 0 BGAARN CC(=O)CSc1ccccc1Cl ZINC000035182210 343288615 /nfs/dbraw/zinc/28/86/15/343288615.db2.gz IGZVYGUCTITPBU-UHFFFAOYSA-N 0 0 200.690 3.021 50 0 in-vitro BGAARN CC[C@@H](C)SCC(=O)c1ccccc1 ZINC000035182683 355874660 /nfs/dbraw/zinc/87/46/60/355874660.db2.gz ABHBJGXNNRUMKI-SNVBAGLBSA-N 0 0 208.326 3.401 50 0 BGAARN CC[C@H](C)SCC(=O)c1ccccc1 ZINC000035182684 355874771 /nfs/dbraw/zinc/87/47/71/355874771.db2.gz ABHBJGXNNRUMKI-JTQLQIEISA-N 0 0 208.326 3.401 50 0 BGAARN CC(C)CSCC(=O)c1ccc(F)cc1 ZINC000035183319 355875877 /nfs/dbraw/zinc/87/58/77/355875877.db2.gz KBPGAGGYNRDSQW-UHFFFAOYSA-N 0 0 226.316 3.398 50 0 BGAARN CC(C)CSCC(=O)c1ccccc1 ZINC000035183331 355875915 /nfs/dbraw/zinc/87/59/15/355875915.db2.gz YKGQTSIRQIDJNU-UHFFFAOYSA-N 0 0 208.326 3.259 50 0 BGAARN CC(C)CSCC(=O)c1ccccc1F ZINC000035183333 355875992 /nfs/dbraw/zinc/87/59/92/355875992.db2.gz IEJRRAPTAAEVJQ-UHFFFAOYSA-N 0 0 226.316 3.398 50 0 BGAARN O=C1CCCC[C@H]1SCc1ccco1 ZINC000035183450 355875658 /nfs/dbraw/zinc/87/56/58/355875658.db2.gz DRSZLUUYXORJAR-LLVKDONJSA-N 0 0 210.298 3.025 50 0 BGAARN O=C1CCCC[C@@H]1SCc1ccco1 ZINC000035183451 355876030 /nfs/dbraw/zinc/87/60/30/355876030.db2.gz DRSZLUUYXORJAR-NSHDSACASA-N 0 0 210.298 3.025 50 0 BGAARN CC(=O)[C@H](C)Sc1ccc(Cl)cc1 ZINC000035183610 188285363 /nfs/dbraw/zinc/28/53/63/188285363.db2.gz JVJMDJNWLYBIDP-QMMMGPOBSA-N 0 0 214.717 3.410 50 0 BGAARN CC(=O)[C@@H](C)Sc1ccc(Cl)cc1 ZINC000035183611 187420820 /nfs/dbraw/zinc/42/08/20/187420820.db2.gz JVJMDJNWLYBIDP-MRVPVSSYSA-N 0 0 214.717 3.410 50 0 BGAARN CC(=O)[C@H](C)Sc1ccc(C)c(C)c1 ZINC000035184435 355876440 /nfs/dbraw/zinc/87/64/40/355876440.db2.gz GSONMEZWOILIEM-NSHDSACASA-N 0 0 208.326 3.373 50 0 BGAARN CC(=O)[C@@H](C)Sc1ccc(C)c(C)c1 ZINC000035184436 187258457 /nfs/dbraw/zinc/25/84/57/187258457.db2.gz GSONMEZWOILIEM-LLVKDONJSA-N 0 0 208.326 3.373 50 0 BGAARN CC(=O)[C@H](C)Sc1cc(C)ccc1C ZINC000035184507 355875002 /nfs/dbraw/zinc/87/50/02/355875002.db2.gz DWCGGRCNKBGKLT-NSHDSACASA-N 0 0 208.326 3.373 50 0 BGAARN CC(=O)[C@@H](C)Sc1cc(C)ccc1C ZINC000035184508 355874696 /nfs/dbraw/zinc/87/46/96/355874696.db2.gz DWCGGRCNKBGKLT-LLVKDONJSA-N 0 0 208.326 3.373 50 0 BGAARN CC(=O)[C@H](C)Sc1ccc(C)cc1C ZINC000035184578 355874899 /nfs/dbraw/zinc/87/48/99/355874899.db2.gz VCOFVARSRBFJJO-NSHDSACASA-N 0 0 208.326 3.373 50 0 BGAARN CC(=O)[C@@H](C)Sc1ccc(C)cc1C ZINC000035184579 397732518 /nfs/dbraw/zinc/73/25/18/397732518.db2.gz VCOFVARSRBFJJO-LLVKDONJSA-N 0 0 208.326 3.373 50 0 BGAARN Cc1ccc(CNc2nc(C)cc(C)n2)cc1 ZINC000035206246 178642185 /nfs/dbraw/zinc/64/21/85/178642185.db2.gz GABRCTGLRNMNAM-UHFFFAOYSA-N 0 0 227.311 3.014 50 0 BGAARN CCCNC(=O)/C=C\c1ccc(C(C)C)cc1 ZINC000035212974 169212539 /nfs/dbraw/zinc/21/25/39/169212539.db2.gz GWEQXQSQUOIQTE-YFHOEESVSA-N 0 0 231.339 3.349 50 0 BGAARN Cc1cnc(NC(=O)/C=C\c2ccccc2)s1 ZINC000035223570 342735190 /nfs/dbraw/zinc/73/51/90/342735190.db2.gz FRFVLQZHVFGAOO-FPLPWBNLSA-N 0 0 244.319 3.103 50 0 BGAARN CC(=O)CCCSc1nc2ccccc2o1 ZINC000035229072 188285172 /nfs/dbraw/zinc/28/51/72/188285172.db2.gz MWGAHIGWOAAJCD-UHFFFAOYSA-N 0 0 235.308 3.289 50 0 BGAARN CC(=O)CCCSc1ccc(F)cc1 ZINC000035229204 342886085 /nfs/dbraw/zinc/88/60/85/342886085.db2.gz KEKSNRQTLQLRGB-UHFFFAOYSA-N 0 0 212.289 3.287 50 0 BGAARN CC(=O)CCCSc1ccccc1F ZINC000035229209 356421542 /nfs/dbraw/zinc/42/15/42/356421542.db2.gz VLKUEEAXDJOTHH-UHFFFAOYSA-N 0 0 212.289 3.287 50 0 BGAARN COc1ccc(SCCCC(C)=O)cc1 ZINC000035229315 175175190 /nfs/dbraw/zinc/17/51/90/175175190.db2.gz IZQKQKWDEILTIF-UHFFFAOYSA-N 0 0 224.325 3.157 50 0 BGAARN CC(=O)CCCSc1ccc(F)c(F)c1 ZINC000035229331 387505016 /nfs/dbraw/zinc/50/50/16/387505016.db2.gz ZSEHOMCKADHUAC-UHFFFAOYSA-N 0 0 230.279 3.426 50 0 BGAARN CC(=O)CCCSc1ccc(F)cc1F ZINC000035229334 188276299 /nfs/dbraw/zinc/27/62/99/188276299.db2.gz DLJWCRAJHFBTEQ-UHFFFAOYSA-N 0 0 230.279 3.426 50 0 BGAARN CC(=O)CCCSc1ccc(C)cc1 ZINC000035230541 387510184 /nfs/dbraw/zinc/51/01/84/387510184.db2.gz WYKPPCWZMGJFOJ-UHFFFAOYSA-N 0 0 208.326 3.456 50 0 BGAARN COc1cccc(SCCCC(C)=O)c1 ZINC000035230745 187247586 /nfs/dbraw/zinc/24/75/86/187247586.db2.gz YIZFENWFITXYQP-UHFFFAOYSA-N 0 0 224.325 3.157 50 0 BGAARN CC(=O)CSc1ccc(C(C)C)cc1 ZINC000035230747 356423075 /nfs/dbraw/zinc/42/30/75/356423075.db2.gz FHVKCTONCUMCDZ-UHFFFAOYSA-N 0 0 208.326 3.491 50 0 BGAARN O=C(CCCC1CCCCC1)Nc1cn[nH]c1 ZINC000035237900 356423965 /nfs/dbraw/zinc/42/39/65/356423965.db2.gz WGHHCVNSYQARIF-UHFFFAOYSA-N 0 0 235.331 3.099 50 0 BGAARN Cc1nc(N)sc1Cc1cccc(Cl)c1 ZINC000035250907 188284742 /nfs/dbraw/zinc/28/47/42/188284742.db2.gz PLWZUFNTMRYGMI-UHFFFAOYSA-N 0 0 238.743 3.278 50 0 BGAARN Cc1nc(N)sc1Cc1ccc(Cl)cc1 ZINC000035250916 383844368 /nfs/dbraw/zinc/84/43/68/383844368.db2.gz AOZZPZICZMMCTD-UHFFFAOYSA-N 0 0 238.743 3.278 50 0 BGAARN CN1c2ccccc2C(C)(C)/C1=C/N=O ZINC000035263094 342764756 /nfs/dbraw/zinc/76/47/56/342764756.db2.gz BQVKFYICIQFBGO-FLIBITNWSA-N 0 0 202.257 3.022 50 0 BGAARN Clc1ncnc2cc(Br)sc21 ZINC000035269990 343291535 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212.117 3.307 50 0 BGAARN FC(F)Oc1cccc(C(F)(F)F)c1 ZINC000047203251 343558642 /nfs/dbraw/zinc/55/86/42/343558642.db2.gz MAIFXPGOZIQUGV-UHFFFAOYSA-N 0 0 212.117 3.307 50 0 BGAARN COc1ccc(C(F)F)c(Br)c1 ZINC000047203472 175069967 /nfs/dbraw/zinc/06/99/67/175069967.db2.gz WSAKDJNZGGQTJE-UHFFFAOYSA-N 0 0 237.043 3.395 50 0 BGAARN COc1ccc(Br)c(C(F)F)c1 ZINC000047203474 343558657 /nfs/dbraw/zinc/55/86/57/343558657.db2.gz RHSFDVRQELWSHQ-UHFFFAOYSA-N 0 0 237.043 3.395 50 0 BGAARN Fc1ccccc1-c1c(F)cncc1F ZINC000047204025 538099452 /nfs/dbraw/zinc/09/94/52/538099452.db2.gz DXCAAXYRNKXHGN-UHFFFAOYSA-N 0 0 209.170 3.166 50 0 BGAARN Fc1cccc(-c2c(F)cncc2F)c1 ZINC000047204026 538099713 /nfs/dbraw/zinc/09/97/13/538099713.db2.gz MRBDDZCQTYKNGV-UHFFFAOYSA-N 0 0 209.170 3.166 50 0 BGAARN Fc1ccc(-c2c(F)cncc2F)cc1 ZINC000047204027 541461402 /nfs/dbraw/zinc/46/14/02/541461402.db2.gz MUNMRURXKXZITR-UHFFFAOYSA-N 0 0 209.170 3.166 50 0 BGAARN Nc1ccc(-c2cccc(F)c2)c(F)c1 ZINC000047204056 181695030 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355366975 /nfs/dbraw/zinc/36/69/75/355366975.db2.gz GQSIMQWVRWXGNX-UHFFFAOYSA-N 0 0 239.196 3.061 50 0 BGAARN O=c1[nH]cc(-c2ccccc2)cc1C(F)(F)F ZINC000047211872 355367081 /nfs/dbraw/zinc/36/70/81/355367081.db2.gz QPAIGXGFJOMDSL-UHFFFAOYSA-N 0 0 239.196 3.061 50 0 BGAARN O=c1ccc(-c2ccccc2)c(C(F)(F)F)[nH]1 ZINC000047211874 355367185 /nfs/dbraw/zinc/36/71/85/355367185.db2.gz SDRFSEBHZMSVBT-UHFFFAOYSA-N 0 0 239.196 3.061 50 0 BGAARN Fc1cc(C(F)(F)F)cnc1-c1cccnc1 ZINC000047213752 355367220 /nfs/dbraw/zinc/36/72/20/355367220.db2.gz YODICVOENRTSFE-UHFFFAOYSA-N 0 0 242.175 3.302 50 0 BGAARN Fc1cc(C(F)(F)F)cnc1-c1ccncc1 ZINC000047213755 355366865 /nfs/dbraw/zinc/36/68/65/355366865.db2.gz QQAFRZHXRNZILL-UHFFFAOYSA-N 0 0 242.175 3.302 50 0 BGAARN Fc1ccc(C(F)(F)F)nc1-c1cccnc1 ZINC000047213757 355366835 /nfs/dbraw/zinc/36/68/35/355366835.db2.gz PEGCWSGFPXVVDS-UHFFFAOYSA-N 0 0 242.175 3.302 50 0 BGAARN Fc1ccc(C(F)(F)F)nc1-c1ccncc1 ZINC000047213760 355367075 /nfs/dbraw/zinc/36/70/75/355367075.db2.gz 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CC/C=C(\C)C(=O)NCc1sccc1C ZINC000103455726 387420973 /nfs/dbraw/zinc/42/09/73/387420973.db2.gz WSWKQYIBKLFMBM-BJMVGYQFSA-N 0 0 223.341 3.029 50 0 BGAARN CC/C=C(/C)C(=O)NCc1cccc(OCC)c1 ZINC000103485278 410895760 /nfs/dbraw/zinc/89/57/60/410895760.db2.gz MKICJOZXKXFFQF-GHXNOFRVSA-N 0 0 247.338 3.058 50 0 BGAARN C1=N[C@H](c2ccccc2)C(c2ccccc2)=N1 ZINC000103619280 187291462 /nfs/dbraw/zinc/29/14/62/187291462.db2.gz KHXWLWCLKYBBSO-CQSZACIVSA-N 0 0 220.275 3.259 50 0 BGAARN C1=N[C@@H](c2ccccc2)C(c2ccccc2)=N1 ZINC000103619283 187291456 /nfs/dbraw/zinc/29/14/56/187291456.db2.gz KHXWLWCLKYBBSO-AWEZNQCLSA-N 0 0 220.275 3.259 50 0 BGAARN CC[C@@H](C)Oc1cccc(N[C@@H]2CCOC2)c1 ZINC000104067673 170766785 /nfs/dbraw/zinc/76/67/85/170766785.db2.gz NRGSWMTWWSSGBG-DGCLKSJQSA-N 0 0 235.327 3.065 50 0 BGAARN CC[C@H](C)Oc1cccc(N[C@@H]2CCOC2)c1 ZINC000104067677 171357434 /nfs/dbraw/zinc/35/74/34/171357434.db2.gz NRGSWMTWWSSGBG-WCQYABFASA-N 0 0 235.327 3.065 50 0 BGAARN CC[C@@H](C)Oc1cccc(N[C@H]2CCOC2)c1 ZINC000104067682 384797802 /nfs/dbraw/zinc/79/78/02/384797802.db2.gz NRGSWMTWWSSGBG-YPMHNXCESA-N 0 0 235.327 3.065 50 0 BGAARN CC[C@H](C)Oc1cccc(N[C@H]2CCOC2)c1 ZINC000104067685 171357395 /nfs/dbraw/zinc/35/73/95/171357395.db2.gz NRGSWMTWWSSGBG-AAEUAGOBSA-N 0 0 235.327 3.065 50 0 BGAARN CCC(=O)NC1CC(c2cccc(Cl)c2)C1 ZINC000104154182 188151008 /nfs/dbraw/zinc/15/10/08/188151008.db2.gz GSHDLBWUUODNFO-UHFFFAOYSA-N 0 0 237.730 3.112 50 0 BGAARN Cc1ccc([C@@H](C)C(=O)N2CCCCC2)s1 ZINC000104203073 539014988 /nfs/dbraw/zinc/01/49/88/539014988.db2.gz WVVVAXCZBZLYOZ-LLVKDONJSA-N 0 0 237.368 3.173 50 0 BGAARN Cc1ccc([C@H](C)C(=O)N2CCCCC2)s1 ZINC000104203077 539015206 /nfs/dbraw/zinc/01/52/06/539015206.db2.gz WVVVAXCZBZLYOZ-NSHDSACASA-N 0 0 237.368 3.173 50 0 BGAARN CC(C)[C@H](C(=O)N(C)C)c1cccc(Cl)c1 ZINC000104216500 187978572 /nfs/dbraw/zinc/97/85/72/187978572.db2.gz UOTDHIQTLXWOFV-LBPRGKRZSA-N 0 0 239.746 3.168 50 0 BGAARN CC(C)[C@@H](C(=O)N(C)C)c1cccc(Cl)c1 ZINC000104216503 167340860 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/nfs/dbraw/zinc/01/54/11/539015411.db2.gz OIIYBMTUKBQQDE-UHFFFAOYSA-N 0 0 235.718 3.367 50 0 BGAARN Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)o1 ZINC000105700175 388593141 /nfs/dbraw/zinc/59/31/41/388593141.db2.gz MVGNYNBNSZJXMP-YUSALJHKSA-N 0 0 235.327 3.143 50 0 BGAARN Cc1ccc(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)o1 ZINC000105700177 178424538 /nfs/dbraw/zinc/42/45/38/178424538.db2.gz MVGNYNBNSZJXMP-MVWJERBFSA-N 0 0 235.327 3.143 50 0 BGAARN O=C(c1cc(Cl)ccc1F)C(F)(F)F ZINC000105874797 182648657 /nfs/dbraw/zinc/64/86/57/182648657.db2.gz NYNRZRXJNHIAJY-UHFFFAOYSA-N 0 0 226.556 3.224 50 0 BGAARN Cc1ccc(C)c(OCc2cccnc2)c1 ZINC000106181399 398283114 /nfs/dbraw/zinc/28/31/14/398283114.db2.gz MGHSKETXDCRLID-UHFFFAOYSA-N 0 0 213.280 3.277 50 0 BGAARN Cc1ccc2c(c1)[C@H](Cc1ccsc1)C(=O)N2 ZINC000107010273 178953300 /nfs/dbraw/zinc/95/33/00/178953300.db2.gz KBMJXDGFICEKOG-LBPRGKRZSA-N 0 0 243.331 3.335 50 0 BGAARN CCC(CC)c1ccc(OC)c(C=O)c1 ZINC000107200848 582459584 /nfs/dbraw/zinc/45/95/84/582459584.db2.gz 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Cc1ccc(/C=C\C(=O)N2C[C@H](C)C[C@@H](C)C2)o1 ZINC000110974608 411121888 /nfs/dbraw/zinc/12/18/88/411121888.db2.gz QXBTWHIKAPGJQH-UXFRKABBSA-N 0 0 247.338 3.106 50 0 BGAARN CCCn1nc(C)c(-c2cccc(N)c2)c1C ZINC000111552478 411171905 /nfs/dbraw/zinc/17/19/05/411171905.db2.gz DGZHHIYBPPUUIC-UHFFFAOYSA-N 0 0 229.327 3.159 50 0 BGAARN O=C(CC(F)(F)F)c1c[nH]c2ccc(F)cc12 ZINC000111683107 383873126 /nfs/dbraw/zinc/87/31/26/383873126.db2.gz NRCMEPMUFFWVAQ-UHFFFAOYSA-N 0 0 245.175 3.442 50 0 BGAARN C[C@@H]1CCC[C@@H]1Nc1nccc(C(F)(F)F)n1 ZINC000112828217 176133115 /nfs/dbraw/zinc/13/31/15/176133115.db2.gz IESBHNSGZUNGLY-SFYZADRCSA-N 0 0 245.248 3.096 50 0 BGAARN C[C@H]1CCC[C@@H]1Nc1nccc(C(F)(F)F)n1 ZINC000112828219 177126782 /nfs/dbraw/zinc/12/67/82/177126782.db2.gz IESBHNSGZUNGLY-YUMQZZPRSA-N 0 0 245.248 3.096 50 0 BGAARN C[C@@H]1CCC[C@H]1Nc1nccc(C(F)(F)F)n1 ZINC000112828222 176151519 /nfs/dbraw/zinc/15/15/19/176151519.db2.gz IESBHNSGZUNGLY-HTQZYQBOSA-N 0 0 245.248 3.096 50 0 BGAARN C[C@H]1CCC[C@H]1Nc1nccc(C(F)(F)F)n1 ZINC000112828223 177142831 /nfs/dbraw/zinc/14/28/31/177142831.db2.gz IESBHNSGZUNGLY-JGVFFNPUSA-N 0 0 245.248 3.096 50 0 BGAARN Brc1cncc(Cc2ccccc2)c1 ZINC000112926604 166103978 /nfs/dbraw/zinc/10/39/78/166103978.db2.gz YKFQWSDTFGYJKJ-UHFFFAOYSA-N 0 0 248.123 3.435 50 0 BGAARN Nc1nc2cc(C(F)(F)F)cc(Cl)c2o1 ZINC000112944882 383959386 /nfs/dbraw/zinc/95/93/86/383959386.db2.gz HWBHEYRPIXHZIP-UHFFFAOYSA-N 0 0 236.580 3.082 50 0 BGAARN O=COc1c(Cl)cc(Cl)cc1Cl ZINC000113112391 388683616 /nfs/dbraw/zinc/68/36/16/388683616.db2.gz YSUDXADDVAYVNS-UHFFFAOYSA-N 0 0 225.458 3.182 50 0 BGAARN CC[C@@H]1Oc2ccc(C(C)C)cc2C1=O ZINC000113208583 588827259 /nfs/dbraw/zinc/82/72/59/588827259.db2.gz YEYQPRSXXGQBLD-NSHDSACASA-N 0 0 204.269 3.164 50 0 BGAARN CC[C@@H]1Oc2cc(Cl)cc(Cl)c2C1=O ZINC000113208636 588827252 /nfs/dbraw/zinc/82/72/52/588827252.db2.gz FDHDQOBRLSZHEU-ZETCQYMHSA-N 0 0 231.078 3.347 50 0 BGAARN Nc1cc(Cl)cnc1Oc1ccccc1 ZINC000113533810 181684739 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