smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Nc2ccc(F)cc2)n2cnnc2n1 ZINC000006742927 178192333 /nfs/dbraw/zinc/19/23/33/178192333.db2.gz HCNAEHCPNRXWMU-UHFFFAOYSA-N 0 0 243.245 2.315 1 0 BEAFRN Cc1cc2nc(N3CCN(C)CC3)oc2cc1C ZINC000013780589 178301282 /nfs/dbraw/zinc/30/12/82/178301282.db2.gz YCCDMGFHJABJBJ-UHFFFAOYSA-N 0 0 245.326 2.196 1 0 BEAFRN CC(C)(C)C(=O)COc1cccc2nonc21 ZINC000000040700 342670918 /nfs/dbraw/zinc/67/09/18/342670918.db2.gz CHDBJQGKKWWBSU-UHFFFAOYSA-N 0 0 234.255 2.217 1 0 BEAFRN O=c1[nH]c2nonc2nc1-c1ccccc1Cl ZINC000026839747 187254910 /nfs/dbraw/zinc/25/49/10/187254910.db2.gz PRXMCJMFAKOCDS-UHFFFAOYSA-N 0 0 248.629 2.039 1 0 BEAFRN C=COCCn1c2ccccc2n(CCC)c1=N ZINC000020032957 187253410 /nfs/dbraw/zinc/25/34/10/187253410.db2.gz QTWYMXFWACWLTP-UHFFFAOYSA-N 0 0 245.326 2.492 3 0 BEAFRN CC1(C)C(=O)NC(=S)N=C1Cc1ccccc1 ZINC000034073061 187257239 /nfs/dbraw/zinc/25/72/39/187257239.db2.gz LWCDBZQFGQBNKL-CSKARUKUSA-N 0 0 246.335 2.058 1 0 BEAFRN CCC[C@@H]1C[C@@H](/C=C/OC(C)=O)C=C[C@H]1O ZINC000085486914 290764535 /nfs/dbraw/zinc/76/45/35/290764535.db2.gz WTLRXUDXUDRVAR-MABIMBCCSA-N 0 0 224.300 2.417 1 0 biogenic,in-vitro BEAFRN CC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)C1 ZINC000014587651 290763813 /nfs/dbraw/zinc/76/38/13/290763813.db2.gz JUFKQNCQDFHWFD-XIJCSBCJSA-N 0 0 210.317 2.421 1 0 biogenic,in-vitro BEAFRN C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@@H]1[C@@H](O)C2 ZINC000085547636 290765238 /nfs/dbraw/zinc/76/52/38/290765238.db2.gz ZGSOLQXLLYUJKG-FPYNETTCSA-N 0 0 210.317 2.089 1 0 biogenic,in-vitro BEAFRN Cc1cccc2ncc(CSC[C@@H](C)O)n21 ZINC000026716648 179231730 /nfs/dbraw/zinc/23/17/30/179231730.db2.gz KXPRDIURWPGDOT-SNVBAGLBSA-N 0 0 236.340 2.257 1 0 BEAFRN Cc1cnn2c1nnc1ccc(Cl)cc12 ZINC000095601918 179749235 /nfs/dbraw/zinc/74/92/35/179749235.db2.gz DDCLXOCXIONITG-UHFFFAOYSA-N 0 0 218.647 2.239 1 0 BEAFRN Cc1[nH]c2nc(=O)oc-2cc1-c1ccncc1 ZINC000013733715 180114919 /nfs/dbraw/zinc/11/49/19/180114919.db2.gz VMQJWCHIXZOEAB-UHFFFAOYSA-N 0 0 227.223 2.299 1 0 BEAFRN Cc1nc2ncnn2c2c1ccn2C(C)(C)C ZINC000028008122 180116261 /nfs/dbraw/zinc/11/62/61/180116261.db2.gz OGIMOPHJDSYGKR-UHFFFAOYSA-N 0 0 229.287 2.142 1 0 BEAFRN Cc1nc2ncnn2c2c1ccn2CC(C)C ZINC000028006997 180116359 /nfs/dbraw/zinc/11/63/59/180116359.db2.gz TZOHITCNYOWXHN-UHFFFAOYSA-N 0 0 229.287 2.043 1 0 BEAFRN CCCCCC[C@@H]([C@@H](C)O)n1cncn1 ZINC000003651194 168676068 /nfs/dbraw/zinc/67/60/68/168676068.db2.gz BKFJOEDXXGZDOD-MNOVXSKESA-N 0 0 211.309 2.170 1 0 BEAFRN O=c1[nH]c2c(n3ccnc13)C1(CC1)c1ccccc1-2 ZINC000000019458 188271719 /nfs/dbraw/zinc/27/17/19/188271719.db2.gz JCUNULSCBAFRIT-UHFFFAOYSA-N 0 0 249.273 2.083 1 0 BEAFRN O=C1NC(=O)c2c1ccc1[nH]c3ccccc3c12 ZINC000028568678 188283907 /nfs/dbraw/zinc/28/39/07/188283907.db2.gz AGFYXNWRDSDSRA-UHFFFAOYSA-N 0 0 236.230 2.205 1 0 in-vivo BEAFRN CC(=O)c1cc(C(=O)C(C)(C)C)c(=O)[nH]c1C ZINC000103276108 188323623 /nfs/dbraw/zinc/32/36/23/188323623.db2.gz TYNLORPLNKBYKX-UHFFFAOYSA-N 0 0 235.283 2.115 1 0 BEAFRN CC(=O)CC[C@H]1[C@@]2(C)CC(=O)C[C@]1(C)CO2 ZINC000136287135 188319242 /nfs/dbraw/zinc/31/92/42/188319242.db2.gz WFJIRKYCKBTOGT-JHJVBQTASA-N 0 0 224.300 2.130 1 0 BEAFRN NS(=O)(=O)c1ccc(/C=C/c2ccco2)cc1 ZINC000064573313 181530133 /nfs/dbraw/zinc/53/01/33/181530133.db2.gz LUXIPMZZPXZHSJ-ZZXKWVIFSA-N 0 0 249.291 2.097 1 0 in-vivo BEAFRN O=C(Cc1cnccn1)c1cc2ccccc2[nH]1 ZINC000066075628 182058496 /nfs/dbraw/zinc/05/84/96/182058496.db2.gz HQFWDLMQGMGZKY-UHFFFAOYSA-N 0 0 237.262 2.383 1 0 BEAFRN O=C(Nc1nc2cccnc2s1)C1CCC1 ZINC000084723896 182398430 /nfs/dbraw/zinc/39/84/30/182398430.db2.gz XKLYGUIHPGVQOK-UHFFFAOYSA-N 0 0 233.296 2.430 1 0 BEAFRN O=c1nc(-c2ccncc2)cc(-c2ccccc2)[nH]1 ZINC000063539419 183008275 /nfs/dbraw/zinc/00/82/75/183008275.db2.gz KXJMKXWYKDYCSV-UHFFFAOYSA-N 0 0 249.273 2.499 1 0 BEAFRN O[C@@H]1C[C@H]2C[C@H](C3CCCCC3)O[C@H]2O1 ZINC000103293564 183212473 /nfs/dbraw/zinc/21/24/73/183212473.db2.gz BTOOMMSARUJSAL-WYUUTHIRSA-N 0 0 212.289 2.037 1 0 BEAFRN O[C@](c1cncnc1)(C1CC1)C1CCCC1 ZINC000028768753 183215092 /nfs/dbraw/zinc/21/50/92/183215092.db2.gz VRSPSLQTXNZHSM-ZDUSSCGKSA-N 0 0 218.300 2.264 1 0 BEAFRN Oc1ccc(-c2[nH]nc3c2cccc3O)c(O)c1 ZINC000058538460 183264389 /nfs/dbraw/zinc/26/43/89/183264389.db2.gz OECXJDGEYSEAHN-UHFFFAOYSA-N 0 0 242.234 2.347 1 0 BEAFRN Oc1ccc(-n2cc3ccc(O)cc3n2)cc1 ZINC000013609459 183266469 /nfs/dbraw/zinc/26/64/69/183266469.db2.gz IGMDBNDHUCJTOE-UHFFFAOYSA-N 0 0 226.235 2.437 1 0 BEAFRN CCCNC(=O)C(C)(C)[C@@H](O)c1ccccc1 ZINC000040896618 169213497 /nfs/dbraw/zinc/21/34/97/169213497.db2.gz HDLYVGNOHJFHSK-LBPRGKRZSA-N 0 0 235.327 2.272 1 0 BEAFRN c1cn(Cc2cnc(-c3ccccc3)cn2)cn1 ZINC000096282880 183380687 /nfs/dbraw/zinc/38/06/87/183380687.db2.gz AKEIBXIEPQMVKJ-UHFFFAOYSA-N 0 0 236.278 2.388 1 0 BEAFRN c1[nH]nc2cc3nc4c(nc3cc12)CCCC4 ZINC000064453470 183523027 /nfs/dbraw/zinc/52/30/27/183523027.db2.gz QRSSXQPNCSZVNS-UHFFFAOYSA-N 0 0 224.267 2.385 1 0 BEAFRN c1csc(-c2ccc(N3CCOCC3)nn2)c1 ZINC000006949792 132318681 /nfs/dbraw/zinc/31/86/81/132318681.db2.gz XKFMDXZXOWHIOX-UHFFFAOYSA-N 0 0 247.323 2.042 3 0 BEAFRN CC(C)[C@@H]([NH3+])[P@@](=O)([O-])Oc1ccccc1 ZINC000049073315 167422284 /nfs/dbraw/zinc/42/22/84/167422284.db2.gz CYZYKWVIHYIFFS-JTQLQIEISA-N 0 0 229.216 2.192 1 0 BEAFRN CC(C)[C@@H](O)C(=O)Cc1c[nH]c2ccccc12 ZINC000064512330 167437203 /nfs/dbraw/zinc/43/72/03/167437203.db2.gz RRPSJJIZKIVUMZ-CQSZACIVSA-N 0 0 231.295 2.296 1 0 BEAFRN CC1=C(C)C[C@]2(CCCCC2=O)[S@](=O)C1 ZINC000005757449 168086465 /nfs/dbraw/zinc/08/64/65/168086465.db2.gz HMFUWQKBVRLNAZ-WFASDCNBSA-N 0 0 226.341 2.357 1 0 BEAFRN CC1=C2C(=CC1)[C@](C)(O)CC[C@H]1[C@@H](C)C(=O)O[C@@H]21 ZINC000000898328 168089947 /nfs/dbraw/zinc/08/99/47/168089947.db2.gz BXBCLQRTBGRRDB-YJKIEOBBSA-N 0 0 248.322 2.356 1 0 endogenous,in-man BEAFRN CCC(=O)NCC[C@H]1CC(CC)(CC)C(=O)O1 ZINC000103286431 168229581 /nfs/dbraw/zinc/22/95/81/168229581.db2.gz XFUWYJHJTFSTAR-JTQLQIEISA-N 0 0 241.331 2.025 1 0 BEAFRN CCN(Cc1ccccc1)c1ncc(O)cn1 ZINC000028455260 169917112 /nfs/dbraw/zinc/91/71/12/169917112.db2.gz LUYMJLUJXGSLAD-UHFFFAOYSA-N 0 0 229.283 2.209 1 0 BEAFRN CCN1CCO[C@@H]2c3cccc(O)c3CC[C@H]21 ZINC000029391079 170005449 /nfs/dbraw/zinc/00/54/49/170005449.db2.gz SQTVSWVHNFRNFK-TZMCWYRMSA-N 0 0 233.311 2.100 1 0 BEAFRN CCOC(=O)C1=C[C@H]2c3ccccc3N[C@@H]2C=N1 ZINC000049606032 170192547 /nfs/dbraw/zinc/19/25/47/170192547.db2.gz RWFIRDIGYNJPOU-GXFFZTMASA-N 0 0 242.278 2.096 1 0 BEAFRN CCOC(=O)c1ccc(CC(C)(C)C)[nH]c1=O ZINC000029471558 170295601 /nfs/dbraw/zinc/29/56/01/170295601.db2.gz RIHMOHFFPHTEAW-UHFFFAOYSA-N 0 0 237.299 2.140 1 0 BEAFRN CCOC(=O)c1oc2cc(O)cc(O)c2c1C ZINC000096933635 170310156 /nfs/dbraw/zinc/31/01/56/170310156.db2.gz YKPZDWMBZZOGNL-UHFFFAOYSA-N 0 0 236.223 2.329 1 0 BEAFRN CCOC1CC(C)(C)N(O)C(C)(C)C1 ZINC000101965624 170323081 /nfs/dbraw/zinc/32/30/81/170323081.db2.gz GQCYGRRMOOBNGG-UHFFFAOYSA-N 0 0 200.302 2.390 1 0 BEAFRN COc1cc(C)c2c(c1)nc(NC(C)C)oc2=O ZINC000027547816 174963516 /nfs/dbraw/zinc/96/35/16/174963516.db2.gz GWYWNPGQCBUNJN-UHFFFAOYSA-N 0 0 248.282 2.325 1 0 BEAFRN COc1cc(C2CCN(C(C)=O)CC2)ccc1O ZINC000026937445 174975821 /nfs/dbraw/zinc/97/58/21/174975821.db2.gz VMANHDLOMVZIQZ-UHFFFAOYSA-N 0 0 249.310 2.127 1 0 BEAFRN COc1cc2nc(=O)[nH]c(C(C)C)c2cc1OC ZINC000029215118 175027357 /nfs/dbraw/zinc/02/73/57/175027357.db2.gz WZAZRVKZPJILML-UHFFFAOYSA-N 0 0 248.282 2.064 1 0 BEAFRN COc1ccc(CCn2ccc(C)n2)c(OC)c1 ZINC000001642432 175094244 /nfs/dbraw/zinc/09/42/44/175094244.db2.gz VXCPRTWLHNTFLU-UHFFFAOYSA-N 0 0 246.310 2.451 1 0 BEAFRN COc1ccc([C@@H]2CC(=O)c3cccn32)cc1O ZINC000029234056 175181925 /nfs/dbraw/zinc/18/19/25/175181925.db2.gz LRZNQDUWEKCORQ-NSHDSACASA-N 0 0 243.262 2.378 1 0 BEAFRN COc1ccc2c(c1)C1=C(C)C(=O)O[C@H]1CC2 ZINC000169328332 175206397 /nfs/dbraw/zinc/20/63/97/175206397.db2.gz SPLHNTWWYINMMJ-LBPRGKRZSA-N 0 0 230.263 2.340 1 0 BEAFRN COc1ccc2c(c1)CCC[C@@H]1NC(=O)O[C@H]21 ZINC000026645278 175207902 /nfs/dbraw/zinc/20/79/02/175207902.db2.gz DYBXVWJDMGUFSO-NWDGAFQWSA-N 0 0 233.267 2.181 1 0 BEAFRN COc1ccc2cc(C)c3c(c2c1)C(=O)NC3=O ZINC000045245513 175223654 /nfs/dbraw/zinc/22/36/54/175223654.db2.gz KGRXTFGXOYVKRL-UHFFFAOYSA-N 0 0 241.246 2.040 1 0 BEAFRN COc1ccc2sc3c(c2c1)NCCNC3=O ZINC000000002980 175232598 /nfs/dbraw/zinc/23/25/98/175232598.db2.gz YLQOELRYUQBERL-UHFFFAOYSA-N 0 0 248.307 2.065 1 0 BEAFRN COc1cccc2c1CC[C@@H]1OC(=O)[C@H](C)[C@H]21 ZINC000169328338 175302853 /nfs/dbraw/zinc/30/28/53/175302853.db2.gz ZHUPTRRKMGYTRR-OXHMUOHRSA-N 0 0 232.279 2.287 1 0 BEAFRN COc1ccccc1[C@H]1CC=CC(=O)O1 ZINC000072122645 175354354 /nfs/dbraw/zinc/35/43/54/175354354.db2.gz DBZFFFFNWQSTIE-LLVKDONJSA-N 0 0 204.225 2.239 1 0 BEAFRN C[C@@H]1SC(N(C)c2ccccc2)=NC1=O ZINC000103184084 176488085 /nfs/dbraw/zinc/48/80/85/176488085.db2.gz UXLFHJJRWQVOHS-QMMMGPOBSA-N 0 0 220.297 2.141 1 0 BEAFRN C[C@H]1CC[C@@H](OC(=O)Cc2ccncc2)C1 ZINC000026834150 177194010 /nfs/dbraw/zinc/19/40/10/177194010.db2.gz YRQXIKNMAZJCOC-CMPLNLGQSA-N 0 0 219.284 2.356 1 0 BEAFRN Cc1[nH]c(=O)n(C)c1-c1ccc(OC(C)C)cc1 ZINC000029128572 177505500 /nfs/dbraw/zinc/50/55/00/177505500.db2.gz SJVLREATVGQGOP-UHFFFAOYSA-N 0 0 246.310 2.476 1 0 BEAFRN O[C@@H]1C=Cc2cc3ccccc3cc2[C@H]1O ZINC000006118835 560205306 /nfs/dbraw/zinc/20/53/06/560205306.db2.gz UJETWGFPSGKAAS-ZIAGYGMSSA-N 0 0 212.248 2.261 1 0 in-vitro BEAFRN COc1c(C)cc2ccc(O)c(C=O)c2c1O ZINC000014439251 560221491 /nfs/dbraw/zinc/22/14/91/560221491.db2.gz SITNBMVOMZOXOP-UHFFFAOYSA-N 0 0 232.235 2.381 1 0 biogenic,in-vitro BEAFRN CCCCCCC(=O)CCOC(C)=O ZINC000095619615 571798868 /nfs/dbraw/zinc/79/88/68/571798868.db2.gz SIDKXKCKKVBGMY-UHFFFAOYSA-N 0 0 200.278 2.479 1 0 endogenous,in-man BEAFRN CC1(C)C(=O)CC[C@]23CO[C@@H]4OCC(=CC[C@H]21)[C@H]43 ZINC000086028078 574416914 /nfs/dbraw/zinc/41/69/14/574416914.db2.gz WLRHPKXUDFBEPM-QJZXMWHDSA-N 0 0 248.322 2.311 1 0 endogenous,in-man BEAFRN [NH2+]=CNC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100389356 574418490 /nfs/dbraw/zinc/41/84/90/574418490.db2.gz LRKXFHMVGMDKQB-UHFFFAOYSA-N 0 0 231.255 2.192 1 0 endogenous,in-vitro BEAFRN CC(C)C[C@H]1Cc2c[nH]nc2-c2c[nH]nc21 ZINC000028131969 581092654 /nfs/dbraw/zinc/09/26/54/581092654.db2.gz RLYJZQKMTLQQIR-QMMMGPOBSA-N 0 0 216.288 2.486 1 0 BEAFRN Cc1cc(C)nc(N2C(=O)CS[C@H]2C)c1 ZINC000028713284 177936678 /nfs/dbraw/zinc/93/66/78/177936678.db2.gz LAVYEQLHKOQYNC-VIFPVBQESA-N 0 0 222.313 2.124 1 0 BEAFRN S=c1nc[nH]c2c(Cc3ccccc3)ncn21 ZINC000027108381 187255248 /nfs/dbraw/zinc/25/52/48/187255248.db2.gz HSKPLUCPMNOYES-UHFFFAOYSA-N 0 0 242.307 2.004 1 0 BEAFRN Cc1cccc(NN2C=N[C@H](C)[C@H]2C)c1 ZINC000029328032 179152342 /nfs/dbraw/zinc/15/23/42/179152342.db2.gz SEYHZXPDDSNQTF-GHMZBOCLSA-N 0 0 203.289 2.443 1 0 BEAFRN Cc1ccnc(N2C(=O)c3ccccc3[C@@H]2O)c1 ZINC000004914633 179429589 /nfs/dbraw/zinc/42/95/89/179429589.db2.gz NEKYOTRRQORTES-ZDUSSCGKSA-N 0 0 240.262 2.041 3 0 aggregator BEAFRN Cc1ccnc(Nc2ccc(CCO)cc2)n1 ZINC000095568592 179461281 /nfs/dbraw/zinc/46/12/81/179461281.db2.gz OAPNJWBUPQEFMZ-UHFFFAOYSA-N 0 0 229.283 2.063 3 0 BEAFRN Cc1nc2ncnn2c2c1[C@H](C)CN2C(C)(C)C ZINC000028019238 180115552 /nfs/dbraw/zinc/11/55/52/180115552.db2.gz WWWPJELEWWQLSV-MRVPVSSYSA-N 0 0 245.330 2.155 1 0 BEAFRN Clc1nss/c1=N\C1CCC1 ZINC000059064078 180604218 /nfs/dbraw/zinc/60/42/18/180604218.db2.gz UPNAURHDTWFREQ-VURMDHGXSA-N 0 0 206.723 2.311 1 0 BEAFRN CCCCOc1ccc([C@@H]2CNC(=O)C2)cc1 ZINC000029226570 187593190 /nfs/dbraw/zinc/59/31/90/187593190.db2.gz CAECIASHQVBHQZ-LBPRGKRZSA-N 0 0 233.311 2.469 1 0 BEAFRN CC(=O)NCCn1c(C)cc2ccccc21 ZINC000000427896 187925432 /nfs/dbraw/zinc/92/54/32/187925432.db2.gz MQGJKBJWXCGVLJ-UHFFFAOYSA-N 0 0 216.284 2.086 3 0 BEAFRN CC(C)N(C)c1ncnc2c1ncn2CC1CC1 ZINC000026970112 188283024 /nfs/dbraw/zinc/28/30/24/188283024.db2.gz MZBZSZRPCVBNOL-UHFFFAOYSA-N 0 0 245.330 2.081 1 0 BEAFRN C(C[C@@H]1COCCO1)C1SCCCS1 ZINC000028714553 188283819 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