smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)n(O)c(C[C@@H](C)CC(C)(C)C)c1 ZINC000000000645 178052923 /nfs/dbraw/zinc/05/29/23/178052923.db2.gz OIQJEQLSYJSNDS-LLVKDONJSA-N 0 1 237.343 3.009 50 0 in-man BGAAMN CCC[C@H](C(=O)c1ccc(C)cc1)N1CCCC1 ZINC000000000681 383817921 /nfs/dbraw/zinc/81/79/21/383817921.db2.gz SWUVZKWCOBGPTH-OAHLLOKOSA-N 0 1 245.366 3.442 50 0 in-man BGAAMN Oc1c(Cl)cc(Cl)c2cccnc12 ZINC000000001131 342669510 /nfs/dbraw/zinc/66/95/10/342669510.db2.gz WDFKMLRRRCGAKS-UHFFFAOYSA-N 0 1 214.051 3.247 50 0 world BGAAMN Clc1cccc(Nc2ccncc2)c1 ZINC000000004152 342669492 /nfs/dbraw/zinc/66/94/92/342669492.db2.gz CXWUXSUANKKWJK-UHFFFAOYSA-N 0 1 204.660 3.479 50 0 BGAAMN O=c1oc2cc(O)ccc2cc1-c1ccccc1 ZINC000000058069 187580481 /nfs/dbraw/zinc/58/04/81/187580481.db2.gz RIPZCQZTVDNJHQ-UHFFFAOYSA-N 0 1 238.242 3.166 50 0 in-vivo BGAAMN Clc1ccc(CNCc2cccnc2)cc1 ZINC000000076985 342673132 /nfs/dbraw/zinc/67/31/32/342673132.db2.gz FAAFCUORVZBCEF-UHFFFAOYSA-N 0 1 232.714 3.025 50 0 BGAAMN FC(F)(F)c1cc2nc[nH]c2c(Cl)c1 ZINC000000090518 383823939 /nfs/dbraw/zinc/82/39/39/383823939.db2.gz MKRPZDBFYQLJPO-UHFFFAOYSA-N 0 1 220.581 3.235 50 0 BGAAMN O=C1CCCc2n[nH]c(-c3ccc(Cl)cc3)c21 ZINC000000106120 342674662 /nfs/dbraw/zinc/67/46/62/342674662.db2.gz XIQOPLQYUOYTEB-UHFFFAOYSA-N 0 1 246.697 3.249 50 0 BGAAMN CSc1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1 ZINC000000115102 342675101 /nfs/dbraw/zinc/67/51/01/342675101.db2.gz GSTKRICTBPGKDA-UHFFFAOYSA-N 0 1 247.367 3.491 50 0 BGAAMN CCN(CC)CC(=O)c1c(C)[nH]c2ccccc21 ZINC000000117502 344550491 /nfs/dbraw/zinc/55/04/91/344550491.db2.gz FGJWPDYCXDGVNM-UHFFFAOYSA-N 0 1 244.338 3.001 50 0 BGAAMN c1ccc2c(c1)CCc1c(-c3ccncc3)n[nH]c1-2 ZINC000000119939 383831394 /nfs/dbraw/zinc/83/13/94/383831394.db2.gz NNOXRNQSZZKVKE-UHFFFAOYSA-N 0 1 247.301 3.237 50 0 BGAAMN O=c1cc(-c2ccc(Cl)cc2Cl)[nH][nH]1 ZINC000000129365 183255018 /nfs/dbraw/zinc/25/50/18/183255018.db2.gz IMVAWTBTBLAGIP-UHFFFAOYSA-N 0 1 229.066 3.089 50 0 BGAAMN N=C1c2ccccc2C(=O)[C@@H]1c1ccccc1 ZINC000000140906 181207877 /nfs/dbraw/zinc/20/78/77/181207877.db2.gz SSNSXBMTVMEFKG-CYBMUJFWSA-N 0 1 221.259 3.035 50 0 BGAAMN O=C(Nc1ccccc1)c1cc(Cl)ccc1O ZINC000000156020 182376776 /nfs/dbraw/zinc/37/67/76/182376776.db2.gz KGYNGVVNFRUOOZ-UHFFFAOYSA-N 0 1 247.681 3.298 50 0 BGAAMN CCC(=O)c1cc(Cl)cc(Cl)c1O ZINC000000158046 168255167 /nfs/dbraw/zinc/25/51/67/168255167.db2.gz OYUBSDJHAZSFHZ-UHFFFAOYSA-N 0 1 219.067 3.292 50 0 BGAAMN Nc1cc(Cl)ccc1Nc1ccncc1 ZINC000000158735 342678155 /nfs/dbraw/zinc/67/81/55/342678155.db2.gz LSMXFIQZRFSQBH-UHFFFAOYSA-N 0 1 219.675 3.061 50 0 BGAAMN CCOc1ccc(C(C)=O)cc1CN(CC)CC ZINC000000174301 342679159 /nfs/dbraw/zinc/67/91/59/342679159.db2.gz OKDUCJHXOFSNED-UHFFFAOYSA-N 0 1 249.354 3.130 50 0 BGAAMN Clc1ccccc1OCCN1CCCCC1 ZINC000000182274 363049484 /nfs/dbraw/zinc/04/94/84/363049484.db2.gz BQBFAQWCQRNARN-UHFFFAOYSA-N 0 1 239.746 3.205 50 0 BGAAMN CCN(Cc1ccccc1)Cc1ccccn1 ZINC000000183174 343268751 /nfs/dbraw/zinc/26/87/51/343268751.db2.gz YTRCZADXDUOUHF-UHFFFAOYSA-N 0 1 226.323 3.104 50 0 BGAAMN Cc1ccc(N2Cc3ccccc3C2=N)cc1 ZINC000000188309 342679356 /nfs/dbraw/zinc/67/93/56/342679356.db2.gz BQWGRIRFMISXDH-UHFFFAOYSA-N 0 1 222.291 3.341 50 0 BGAAMN CCN(CC)Cn1c2ccccc2oc1=S ZINC000000193939 344621871 /nfs/dbraw/zinc/62/18/71/344621871.db2.gz WNTGMQRKGLCSML-UHFFFAOYSA-N 0 1 236.340 3.263 50 0 BGAAMN Clc1ccccc1CNCc1cccnc1 ZINC000000208776 342680105 /nfs/dbraw/zinc/68/01/05/342680105.db2.gz COZWJDQWGHMDEV-UHFFFAOYSA-N 0 1 232.714 3.025 50 0 BGAAMN C[C@@H]1CN(C)[C@H](C)c2c3cc(N)ccc3oc21 ZINC000000211503 176279659 /nfs/dbraw/zinc/27/96/59/176279659.db2.gz QMKJMCYBXWJHIO-RKDXNWHRSA-N 0 1 230.311 3.125 50 0 BGAAMN CCC1CCC([N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000000214755 363289330 /nfs/dbraw/zinc/28/93/30/363289330.db2.gz FBMBVEQNCJMYIC-VTXSZYRJSA-N 0 1 225.376 3.064 50 0 BGAAMN c1ccc(CN[C@@H]2CCCc3ccccc32)nc1 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/nfs/dbraw/zinc/27/29/80/188272980.db2.gz SYANUMFPPNVWHF-UHFFFAOYSA-N 0 1 223.279 3.121 50 0 BGAAMN COc1ccc(Cl)cc1CN1CCCCC1 ZINC000000365707 175120214 /nfs/dbraw/zinc/12/02/14/175120214.db2.gz YRGHGXTVFQVLJV-UHFFFAOYSA-N 0 1 239.746 3.335 50 0 BGAAMN C[C@H](NCc1ccccc1)c1ccco1 ZINC000000377021 383858766 /nfs/dbraw/zinc/85/87/66/383858766.db2.gz MVUROKMDHJEIHM-NSHDSACASA-N 0 1 201.269 3.130 50 0 BGAAMN C[C@@H](NCc1ccccc1)c1ccco1 ZINC000000377023 342685412 /nfs/dbraw/zinc/68/54/12/342685412.db2.gz MVUROKMDHJEIHM-LLVKDONJSA-N 0 1 201.269 3.130 50 0 BGAAMN CCc1ccc(CNCc2ccco2)cc1 ZINC000000378562 383862071 /nfs/dbraw/zinc/86/20/71/383862071.db2.gz ODEDMPIBSAQQJN-UHFFFAOYSA-N 0 1 215.296 3.132 50 0 BGAAMN C[C@H]1CC(Nc2ccccc2)=NC1(C)C ZINC000000386618 177066174 /nfs/dbraw/zinc/06/61/74/177066174.db2.gz AAXNTHVRFBBWFP-JTQLQIEISA-N 0 1 202.301 3.315 50 0 BGAAMN C[C@@H]1CC(Nc2ccccc2)=NC1(C)C ZINC000000386619 176055410 /nfs/dbraw/zinc/05/54/10/176055410.db2.gz AAXNTHVRFBBWFP-SNVBAGLBSA-N 0 1 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ZINC000013125084 177239309 /nfs/dbraw/zinc/23/93/09/177239309.db2.gz QMKJMCYBXWJHIO-IUCAKERBSA-N 0 1 230.311 3.125 50 0 BGAAMN Cn1nccc1-c1cc(Cl)cc(Cl)c1O ZINC000013125190 385257525 /nfs/dbraw/zinc/25/75/25/385257525.db2.gz GLPLNMOKYXFEPI-UHFFFAOYSA-N 0 1 243.093 3.100 50 0 BGAAMN Cc1ccc(O)c(-c2cc(C(F)(F)F)n[nH]2)c1 ZINC000013126897 342864124 /nfs/dbraw/zinc/86/41/24/342864124.db2.gz RLOJAFTZOANIHB-UHFFFAOYSA-N 0 1 242.200 3.110 50 0 BGAAMN CCCCN(C)CC(=O)c1c[nH]c2ccccc12 ZINC000013362231 342866424 /nfs/dbraw/zinc/86/64/24/342866424.db2.gz IJAHTDNUGPKZRC-UHFFFAOYSA-N 0 1 244.338 3.083 50 0 BGAAMN CCCC[N@@H+](C)CC(=O)c1c[nH]c2ccccc12 ZINC000013362231 342866423 /nfs/dbraw/zinc/86/64/23/342866423.db2.gz IJAHTDNUGPKZRC-UHFFFAOYSA-N 0 1 244.338 3.083 50 0 BGAAMN Cc1ccc2c(C)cc3n[nH]c(=S)n3c2c1C ZINC000013535064 342867284 /nfs/dbraw/zinc/86/72/84/342867284.db2.gz WZILMNVYUVSMLX-UHFFFAOYSA-N 0 1 243.335 3.470 50 0 BGAAMN CSc1nc2ccc(Br)cc2[nH]1 ZINC000013543842 342867613 /nfs/dbraw/zinc/86/76/13/342867613.db2.gz SPSYWCNATOUHJM-UHFFFAOYSA-N 0 1 243.129 3.047 50 0 BGAAMN Clc1ccc2nc(-c3ccccn3)[nH]c2c1 ZINC000013679488 342870516 /nfs/dbraw/zinc/87/05/16/342870516.db2.gz AIASBFLKLNIZOK-UHFFFAOYSA-N 0 1 229.670 3.278 50 0 in-vivo BGAAMN CCC[C@H](C(=O)c1ccccc1)N1CCCC1 ZINC000013682035 384368200 /nfs/dbraw/zinc/36/82/00/384368200.db2.gz YDIIDRWHPFMLGR-CQSZACIVSA-N 0 1 231.339 3.134 50 0 in-vivo BGAAMN CCC[C@@H](C(=O)c1ccccc1)N1CCCC1 ZINC000013682037 169347521 /nfs/dbraw/zinc/34/75/21/169347521.db2.gz YDIIDRWHPFMLGR-AWEZNQCLSA-N 0 1 231.339 3.134 50 0 in-vivo BGAAMN CCCSc1nc(-c2ccccc2F)n[nH]1 ZINC000013985244 169341574 /nfs/dbraw/zinc/34/15/74/169341574.db2.gz AAMDVKIDQBYSRL-UHFFFAOYSA-N 0 1 237.303 3.113 50 0 BGAAMN Brc1cccc(CN2CCCC2)c1 ZINC000014193484 166101097 /nfs/dbraw/zinc/10/10/97/166101097.db2.gz LSOHXSNZFGGNPZ-UHFFFAOYSA-N 0 1 240.144 3.045 50 0 BGAAMN CCSc1nc(C=Cc2cccs2)n[nH]1 ZINC000014197043 342877996 /nfs/dbraw/zinc/87/79/96/342877996.db2.gz RXGLQPHZIHSXSA-AATRIKPKSA-N 0 1 237.353 3.149 50 0 BGAAMN FC(F)(F)c1cc(-c2ccccc2)[nH]n1 ZINC000014808443 384406853 /nfs/dbraw/zinc/40/68/53/384406853.db2.gz KJKWJOAARUHGNU-UHFFFAOYSA-N 0 1 212.174 3.096 50 0 BGAAMN c1coc(CNCc2cccc3[nH]ccc32)c1 ZINC000014987989 384415895 /nfs/dbraw/zinc/41/58/95/384415895.db2.gz PECGYDAPOGQCMU-UHFFFAOYSA-N 0 1 226.279 3.051 50 0 BGAAMN CC(C)c1n[nH]c(=S)n1-c1ccc(F)cc1 ZINC000015107749 342831261 /nfs/dbraw/zinc/83/12/61/342831261.db2.gz YPZMZNBGIJIDCW-UHFFFAOYSA-N 0 1 237.303 3.192 50 0 BGAAMN c1coc(CNCc2ccc3[nH]ccc3c2)c1 ZINC000015424188 342896048 /nfs/dbraw/zinc/89/60/48/342896048.db2.gz FZUBLHQIJLZUJH-UHFFFAOYSA-N 0 1 226.279 3.051 50 0 BGAAMN Cc1cccc2nc(COc3ccccc3)[nH]c21 ZINC000015833441 384445993 /nfs/dbraw/zinc/44/59/93/384445993.db2.gz JRXCIODJFWKQNG-UHFFFAOYSA-N 0 1 238.290 3.450 50 0 BGAAMN Fc1ccc2nc(COc3ccccc3)[nH]c2c1 ZINC000015833444 342901931 /nfs/dbraw/zinc/90/19/31/342901931.db2.gz FMXFUCQUEGZRFG-UHFFFAOYSA-N 0 1 242.253 3.281 50 0 BGAAMN Nc1ccc2[nH]c(C3CCCCC3)nc2c1 ZINC000015961550 342903899 /nfs/dbraw/zinc/90/38/99/342903899.db2.gz BGKLDGPQFIVCGV-UHFFFAOYSA-N 0 1 215.300 3.193 50 0 BGAAMN Cc1cc(N)c2cccc(C(F)(F)F)c2n1 ZINC000016159453 178104514 /nfs/dbraw/zinc/10/45/14/178104514.db2.gz WNPVMBJLPPHGEJ-UHFFFAOYSA-N 0 1 226.201 3.144 50 0 BGAAMN Clc1cccc(Cl)c1CNC1CC1 ZINC000016383690 342910292 /nfs/dbraw/zinc/91/02/92/342910292.db2.gz PLCNQJSZKJXSMQ-UHFFFAOYSA-N 0 1 216.111 3.245 50 0 BGAAMN C/C(=C\c1ccccc1)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000016662947 384464412 /nfs/dbraw/zinc/46/44/12/384464412.db2.gz BZZRQIOENOHKAS-SKLCMXRPSA-N 0 1 245.366 3.199 50 0 BGAAMN c1ccc2nc(N=NCc3cccnc3)ccc2c1 ZINC000017174290 363041159 /nfs/dbraw/zinc/04/11/59/363041159.db2.gz WQVDCAKIFJCHGA-UHFFFAOYSA-N 0 1 248.289 3.076 50 0 BGAAMN CC(C)Cc1n[nH]c(=S)n1-c1ccccc1 ZINC000017957863 342929967 /nfs/dbraw/zinc/92/99/67/342929967.db2.gz WVXUWVDHZCIUGV-UHFFFAOYSA-N 0 1 233.340 3.128 50 0 BGAAMN CC(C)(C)c1cc(Cc2ccccc2)n[nH]1 ZINC000018137380 384879958 /nfs/dbraw/zinc/87/99/58/384879958.db2.gz WQKMACGRTRICNN-UHFFFAOYSA-N 0 1 214.312 3.298 50 0 BGAAMN c1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1 ZINC000018190140 183382190 /nfs/dbraw/zinc/38/21/90/183382190.db2.gz KPKQWXGFEKRQQA-UHFFFAOYSA-N 0 1 221.263 3.139 50 0 BGAAMN Nc1cc(-c2ccccc2)nc2ccccc12 ZINC000019093724 188107005 /nfs/dbraw/zinc/10/70/05/188107005.db2.gz URUHKHGBRNTPGA-UHFFFAOYSA-N 0 1 220.275 3.484 50 0 BGAAMN Cc1ccc2nc([C@@H](F)OC(F)(F)F)[nH]c2c1 ZINC000019219677 342944262 /nfs/dbraw/zinc/94/42/62/342944262.db2.gz DCLOSCFPNJJECN-QMMMGPOBSA-N 0 1 248.179 3.376 50 0 BGAAMN Cc1ccc2nc([C@H](F)OC(F)(F)F)[nH]c2c1 ZINC000019219679 342944304 /nfs/dbraw/zinc/94/43/04/342944304.db2.gz DCLOSCFPNJJECN-MRVPVSSYSA-N 0 1 248.179 3.376 50 0 BGAAMN CC(C)=CCC[C@H](C)CC1N2CC[N@H+]1CCC2 ZINC000019323057 388737965 /nfs/dbraw/zinc/73/79/65/388737965.db2.gz SBBFMEILEONGTE-AWEZNQCLSA-N 0 1 236.403 3.106 50 0 BGAAMN Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1 ZINC000019423205 342948147 /nfs/dbraw/zinc/94/81/47/342948147.db2.gz SJSLOFIDOXOORR-UHFFFAOYSA-N 0 1 245.232 3.090 50 0 BGAAMN Fc1ccccc1[C@@H]1NCCc2ccccc21 ZINC000019624632 384527586 /nfs/dbraw/zinc/52/75/86/384527586.db2.gz WTLVIBQCSXFNNQ-OAHLLOKOSA-N 0 1 227.282 3.061 50 0 BGAAMN Fc1ccccc1[C@H]1NCCc2ccccc21 ZINC000019624637 181015887 /nfs/dbraw/zinc/01/58/87/181015887.db2.gz WTLVIBQCSXFNNQ-HNNXBMFYSA-N 0 1 227.282 3.061 50 0 BGAAMN C/C(=C\c1ccccc1)CN1C[C@@H](C)O[C@H](C)C1 ZINC000019634308 187252898 /nfs/dbraw/zinc/25/28/98/187252898.db2.gz BZZRQIOENOHKAS-IVBVFNMWSA-N 0 1 245.366 3.199 50 0 BGAAMN C/C(=C\c1ccccc1)CN1C[C@H](C)O[C@@H](C)C1 ZINC000019634315 384530462 /nfs/dbraw/zinc/53/04/62/384530462.db2.gz BZZRQIOENOHKAS-FQSSWDBKSA-N 0 1 245.366 3.199 50 0 BGAAMN CCCOc1ccc(CNCc2ccco2)cc1 ZINC000019772591 169318296 /nfs/dbraw/zinc/31/82/96/169318296.db2.gz MANUQPOYKSKSCI-UHFFFAOYSA-N 0 1 245.322 3.358 50 0 BGAAMN Nc1ccc2nc(-c3ccccc3Cl)[nH]c2c1 ZINC000019807340 342958589 /nfs/dbraw/zinc/95/85/89/342958589.db2.gz QYKQXBLQZNCKPE-UHFFFAOYSA-N 0 1 243.697 3.466 50 0 BGAAMN Cc1ccc(CN[C@H](C)c2ccccc2)o1 ZINC000019878086 342960966 /nfs/dbraw/zinc/96/09/66/342960966.db2.gz PRDUHYHLTSGRRQ-GFCCVEGCSA-N 0 1 215.296 3.439 50 0 BGAAMN Cc1ccc(CN[C@@H](C)c2ccccc2)o1 ZINC000019878087 342960876 /nfs/dbraw/zinc/96/08/76/342960876.db2.gz PRDUHYHLTSGRRQ-LBPRGKRZSA-N 0 1 215.296 3.439 50 0 BGAAMN COCCN[C@@H](C)c1cc(Cl)ccc1Cl ZINC000019881455 174338193 /nfs/dbraw/zinc/33/81/93/174338193.db2.gz VJILASMKYZVJHT-QMMMGPOBSA-N 0 1 248.153 3.290 50 0 BGAAMN COCCN[C@H](C)c1cc(Cl)ccc1Cl ZINC000019881457 174339158 /nfs/dbraw/zinc/33/91/58/174339158.db2.gz VJILASMKYZVJHT-MRVPVSSYSA-N 0 1 248.153 3.290 50 0 BGAAMN COCCN[C@@H](C)c1ccc(Cl)cc1Cl ZINC000019881459 174338212 /nfs/dbraw/zinc/33/82/12/174338212.db2.gz PJRSKPIMGFJOGA-QMMMGPOBSA-N 0 1 248.153 3.290 50 0 BGAAMN COCCN[C@H](C)c1ccc(Cl)cc1Cl ZINC000019881461 174339909 /nfs/dbraw/zinc/33/99/09/174339909.db2.gz PJRSKPIMGFJOGA-MRVPVSSYSA-N 0 1 248.153 3.290 50 0 BGAAMN COc1ccccc1CNCc1ccsc1 ZINC000019903142 175329727 /nfs/dbraw/zinc/32/97/27/175329727.db2.gz DFSBVDDBSIPCDN-UHFFFAOYSA-N 0 1 233.336 3.047 50 0 BGAAMN COC[C@@H](C)NCc1c(Cl)cccc1Cl ZINC000019905053 174457942 /nfs/dbraw/zinc/45/79/42/174457942.db2.gz XMTBLVAJPKCROF-MRVPVSSYSA-N 0 1 248.153 3.118 50 0 BGAAMN COC[C@H](C)NCc1c(Cl)cccc1Cl ZINC000019905054 342962614 /nfs/dbraw/zinc/96/26/14/342962614.db2.gz XMTBLVAJPKCROF-QMMMGPOBSA-N 0 1 248.153 3.118 50 0 BGAAMN COC[C@@H](C)NCc1cccc(Cl)c1Cl ZINC000019905127 384557521 /nfs/dbraw/zinc/55/75/21/384557521.db2.gz LHQGTEXMCLZWDQ-MRVPVSSYSA-N 0 1 248.153 3.118 50 0 BGAAMN COC[C@H](C)NCc1cccc(Cl)c1Cl ZINC000019905129 342962870 /nfs/dbraw/zinc/96/28/70/342962870.db2.gz LHQGTEXMCLZWDQ-QMMMGPOBSA-N 0 1 248.153 3.118 50 0 BGAAMN Cc1ccc(CNCc2ccc(F)cc2)o1 ZINC000019943479 342963950 /nfs/dbraw/zinc/96/39/50/342963950.db2.gz GOQDJOCDKBSLJK-UHFFFAOYSA-N 0 1 219.259 3.017 50 0 BGAAMN Fc1cccc(CNCc2ccccc2F)c1 ZINC000019949631 342964235 /nfs/dbraw/zinc/96/42/35/342964235.db2.gz HKZQEJLDGYQUKN-UHFFFAOYSA-N 0 1 233.261 3.255 50 0 BGAAMN Cc1ccccc1CNCc1ccccc1F ZINC000019949640 179283139 /nfs/dbraw/zinc/28/31/39/179283139.db2.gz JGGDVOFNYBOHCB-UHFFFAOYSA-N 0 1 229.298 3.424 50 0 BGAAMN Cc1ccc2c(c1)c1c3n2C=CN[C@@H]3CCC1 ZINC000020037765 342967133 /nfs/dbraw/zinc/96/71/33/342967133.db2.gz SLCNLOYYJWQPGC-CYBMUJFWSA-N 0 1 224.307 3.359 50 0 BGAAMN Cc1ccc2c(c1)c1c3n2C=CN[C@H]3CCC1 ZINC000020037769 342966990 /nfs/dbraw/zinc/96/69/90/342966990.db2.gz SLCNLOYYJWQPGC-ZDUSSCGKSA-N 0 1 224.307 3.359 50 0 BGAAMN Cc1ccc2nc(-c3ccc(C)c(N)c3)[nH]c2c1 ZINC000020156940 384585079 /nfs/dbraw/zinc/58/50/79/384585079.db2.gz VQPJLOFOLIDCFO-UHFFFAOYSA-N 0 1 237.306 3.429 50 0 BGAAMN O=C([O-])c1[nH+]c(C2CCCCC2)n2ccccc12 ZINC000020222659 384603212 /nfs/dbraw/zinc/60/32/12/384603212.db2.gz RFEDUNYBSJYHRX-UHFFFAOYSA-N 0 1 244.294 3.080 50 0 BGAAMN FC(F)(F)c1ccc([C@@H]2NCCS2)cc1 ZINC000020247118 384604050 /nfs/dbraw/zinc/60/40/50/384604050.db2.gz YWKHWMITZAALJR-SECBINFHSA-N 0 1 233.258 3.040 50 0 BGAAMN FC(F)(F)c1ccc([C@H]2NCCS2)cc1 ZINC000020247121 384604164 /nfs/dbraw/zinc/60/41/64/384604164.db2.gz YWKHWMITZAALJR-VIFPVBQESA-N 0 1 233.258 3.040 50 0 BGAAMN Nc1ccc2[nH]c(CC3CCCCC3)nc2c1 ZINC000020252609 342978522 /nfs/dbraw/zinc/97/85/22/342978522.db2.gz HWBUOIIGNQYWEA-UHFFFAOYSA-N 0 1 229.327 3.268 50 0 BGAAMN Cc1noc(C)c1CN[C@H](C)c1cccs1 ZINC000020253363 384605931 /nfs/dbraw/zinc/60/59/31/384605931.db2.gz IBJJDFDJJJDWAQ-SECBINFHSA-N 0 1 236.340 3.204 50 0 BGAAMN Cc1noc(C)c1CN[C@@H](C)c1cccs1 ZINC000020253364 384605797 /nfs/dbraw/zinc/60/57/97/384605797.db2.gz IBJJDFDJJJDWAQ-VIFPVBQESA-N 0 1 236.340 3.204 50 0 BGAAMN c1coc(CNCc2ccc3cc[nH]c3c2)c1 ZINC000020479700 187254011 /nfs/dbraw/zinc/25/40/11/187254011.db2.gz TWKWVRFDGGTNNP-UHFFFAOYSA-N 0 1 226.279 3.051 50 0 BGAAMN C[C@@H](c1ccccc1)n1c(N)nc2ccccc21 ZINC000020586085 176024258 /nfs/dbraw/zinc/02/42/58/176024258.db2.gz MIHMSHYCJPFPER-NSHDSACASA-N 0 1 237.306 3.228 50 0 BGAAMN C[C@H](c1ccccc1)n1c(N)nc2ccccc21 ZINC000020586086 342991731 /nfs/dbraw/zinc/99/17/31/342991731.db2.gz MIHMSHYCJPFPER-LLVKDONJSA-N 0 1 237.306 3.228 50 0 BGAAMN Nc1nc2ccccc2n1C1CCCCC1 ZINC000020586099 181794448 /nfs/dbraw/zinc/79/44/48/181794448.db2.gz HPCOFOBVDIFJIJ-UHFFFAOYSA-N 0 1 215.300 3.124 50 0 BGAAMN CCCOc1cccc(CNCc2ccco2)c1 ZINC000020925000 169325263 /nfs/dbraw/zinc/32/52/63/169325263.db2.gz ORGCNKHITKHAMT-UHFFFAOYSA-N 0 1 245.322 3.358 50 0 BGAAMN CNCc1nc(-c2cccc(Cl)c2)oc1C ZINC000021924770 173395408 /nfs/dbraw/zinc/39/54/08/173395408.db2.gz KPRJAGGFLPEMPP-UHFFFAOYSA-N 0 1 236.702 3.023 50 0 BGAAMN Cc1cc(C)c(CNCc2ccco2)c(C)c1 ZINC000021963771 384711622 /nfs/dbraw/zinc/71/16/22/384711622.db2.gz OZNYCAAHACSOJS-UHFFFAOYSA-N 0 1 229.323 3.495 50 0 BGAAMN Brc1ccc(C2=NCCC2)cc1 ZINC000022002977 166097155 /nfs/dbraw/zinc/09/71/55/166097155.db2.gz JWFYKOZMQNALPB-UHFFFAOYSA-N 0 1 224.101 3.032 50 0 BGAAMN c1coc(CN2CCCC[C@@H]2c2cccnc2)c1 ZINC000022023180 343271958 /nfs/dbraw/zinc/27/19/58/343271958.db2.gz SVYATQQCRHBORT-OAHLLOKOSA-N 0 1 242.322 3.402 50 0 BGAAMN c1coc(CN2CCCC[C@H]2c2cccnc2)c1 ZINC000022023181 343272017 /nfs/dbraw/zinc/27/20/17/343272017.db2.gz SVYATQQCRHBORT-HNNXBMFYSA-N 0 1 242.322 3.402 50 0 BGAAMN c1cc(CN2CCCC[C@@H]2c2cccnc2)co1 ZINC000022023299 384722223 /nfs/dbraw/zinc/72/22/23/384722223.db2.gz BNQYRWDBFLXBJA-OAHLLOKOSA-N 0 1 242.322 3.402 50 0 BGAAMN c1cc(CN2CCCC[C@H]2c2cccnc2)co1 ZINC000022023300 384724669 /nfs/dbraw/zinc/72/46/69/384724669.db2.gz BNQYRWDBFLXBJA-HNNXBMFYSA-N 0 1 242.322 3.402 50 0 BGAAMN C[C@@H](NCc1ccco1)c1cccs1 ZINC000022212224 343044220 /nfs/dbraw/zinc/04/42/20/343044220.db2.gz DLIPFHCUDCASAW-SECBINFHSA-N 0 1 207.298 3.192 50 0 BGAAMN C[C@H](NCc1ccco1)c1cccs1 ZINC000022212228 384743080 /nfs/dbraw/zinc/74/30/80/384743080.db2.gz DLIPFHCUDCASAW-VIFPVBQESA-N 0 1 207.298 3.192 50 0 BGAAMN Cc1n[nH]c(SCc2ccc(Cl)s2)n1 ZINC000022284420 384750994 /nfs/dbraw/zinc/75/09/94/384750994.db2.gz 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