smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1nc2[nH]onc-2nc1-c1ccccc1Cl ZINC000026839747 187254912 /nfs/dbraw/zinc/25/49/12/187254912.db2.gz PRXMCJMFAKOCDS-UHFFFAOYSA-N 0 1 248.629 2.039 1 0 BEAFMN OC[C@]12N[C@H](Cc3ccccc31)c1ccccc12 ZINC000026012474 183159732 /nfs/dbraw/zinc/15/97/32/183159732.db2.gz YFKAGZCIJHYSFZ-CVEARBPZSA-N 0 1 237.302 2.123 1 0 BEAFMN Oc1ccc(-c2n[nH]c3c2cccc3O)c(O)c1 ZINC000058538460 183264393 /nfs/dbraw/zinc/26/43/93/183264393.db2.gz OECXJDGEYSEAHN-UHFFFAOYSA-N 0 1 242.234 2.347 1 0 BEAFMN CCCc1c(C)c2c(C)nnc-2oc1O ZINC000101829104 169562033 /nfs/dbraw/zinc/56/20/33/169562033.db2.gz VHEAMOSNUXAWFI-UHFFFAOYSA-N 0 1 206.245 2.449 1 0 BEAFMN O=C1CCCC2=C3CCC[N@H+]4CCC[C@H](CN12)[C@H]34 ZINC000033830579 560088742 /nfs/dbraw/zinc/08/87/42/560088742.db2.gz CDDHEMJXKBELBO-IAQYHMDHSA-N 0 1 246.354 2.141 1 0 biogenic,in-vitro BEAFMN Cc1cccc(-n2c(O)c(C)c(=O)[nH]c2=S)c1 ZINC000013465274 179000572 /nfs/dbraw/zinc/00/05/72/179000572.db2.gz HYFLJSLTOSMYSX-UHFFFAOYSA-N 0 1 248.307 2.218 3 0 BEAFMN Cc1cccc(C)c1N(C)C(=O)[C@H]1CCC[N@H+]1C ZINC000013814050 179038765 /nfs/dbraw/zinc/03/87/65/179038765.db2.gz QDARTEBYCWNHSI-CYBMUJFWSA-N 0 1 246.354 2.360 1 0 BEAFMN Cc1cccc(C)c1N(C)C(=O)[C@H]1CCCN1C ZINC000013814050 179038767 /nfs/dbraw/zinc/03/87/67/179038767.db2.gz QDARTEBYCWNHSI-CYBMUJFWSA-N 0 1 246.354 2.360 1 0 BEAFMN CCCCCOc1cccc2nc(N)nc(N)c21 ZINC000028971463 168730996 /nfs/dbraw/zinc/73/09/96/168730996.db2.gz QLDDFFYKFOOFLW-UHFFFAOYSA-N 0 1 246.314 2.363 1 0 BEAFMN O[C@@H]1CCCC[C@H]1N1C=N[C@@H](c2ccccc2)C1 ZINC000169367326 183190266 /nfs/dbraw/zinc/19/02/66/183190266.db2.gz UOSZMHCGVBXKIX-RBSFLKMASA-N 0 1 244.338 2.375 1 0 BEAFMN O[C@H]1CCCC[C@H]1N1C=N[C@@H](c2ccccc2)C1 ZINC000040646025 183232848 /nfs/dbraw/zinc/23/28/48/183232848.db2.gz UOSZMHCGVBXKIX-KFWWJZLASA-N 0 1 244.338 2.375 1 0 BEAFMN Cc1cccc(C)c1N(C)C(=O)[C@@H]1CCC[N@H+]1C ZINC000013814053 179039430 /nfs/dbraw/zinc/03/94/30/179039430.db2.gz QDARTEBYCWNHSI-ZDUSSCGKSA-N 0 1 246.354 2.360 1 0 BEAFMN Cc1cccc(C)c1N(C)C(=O)[C@@H]1CCCN1C ZINC000013814053 179039431 /nfs/dbraw/zinc/03/94/31/179039431.db2.gz QDARTEBYCWNHSI-ZDUSSCGKSA-N 0 1 246.354 2.360 1 0 BEAFMN NC1=NC[C@H](CC2=Cc3ccccc3CC2)O1 ZINC000013862077 181339186 /nfs/dbraw/zinc/33/91/86/181339186.db2.gz WSWSUWJOQJJFLO-ZDUSSCGKSA-N 0 1 228.295 2.120 1 0 BEAFMN O[C@@H]1CCCC[C@@H]1N1C=N[C@H](c2ccccc2)C1 ZINC000028231278 183188223 /nfs/dbraw/zinc/18/82/23/183188223.db2.gz UOSZMHCGVBXKIX-SOUVJXGZSA-N 0 1 244.338 2.375 1 0 BEAFMN O[C@H]1CCCC[C@@H]1N1C=N[C@@H](c2ccccc2)C1 ZINC000040646026 183231464 /nfs/dbraw/zinc/23/14/64/183231464.db2.gz UOSZMHCGVBXKIX-ILXRZTDVSA-N 0 1 244.338 2.375 1 0 BEAFMN CN1CCCC[C@@H]1CC(=O)c1ccco1 ZINC000013554210 173005372 /nfs/dbraw/zinc/00/53/72/173005372.db2.gz PXJZDYHQTNYCSQ-SNVBAGLBSA-N 0 1 207.273 2.337 1 0 BEAFMN Cc1ccc(-c2cnn3c2[nH]c(=O)cc3O)cc1 ZINC000169342394 178329276 /nfs/dbraw/zinc/32/92/76/178329276.db2.gz IWGALOIXURQHMH-UHFFFAOYSA-N 0 1 241.250 2.116 1 0 BEAFMN CCCCn1c(=O)c2[nH]cnc2c2cccnc21 ZINC000101342268 169034792 /nfs/dbraw/zinc/03/47/92/169034792.db2.gz WGARNSAENPVUFG-UHFFFAOYSA-N 0 1 242.282 2.437 1 0 BEAFMN CC1(C)[C@@H]2C[C@H]1C(CN1CCOCC1)=CC2 ZINC000023281606 168009940 /nfs/dbraw/zinc/00/99/40/168009940.db2.gz PXWCYHMXKVZYPD-STQMWFEESA-N 0 1 221.344 2.311 1 0 BEAFMN C[N@@H+]1CCCC[C@H]1CC(=O)c1ccc([O-])cc1 ZINC000014660065 173008075 /nfs/dbraw/zinc/00/80/75/173008075.db2.gz DZUIOQIFAIDHJH-LBPRGKRZSA-N 0 1 233.311 2.449 1 0 endogenous,in-man BEAFMN C[N@H+]1CCCC[C@H]1CC(=O)c1ccc([O-])cc1 ZINC000014660065 173008076 /nfs/dbraw/zinc/00/80/76/173008076.db2.gz DZUIOQIFAIDHJH-LBPRGKRZSA-N 0 1 233.311 2.449 1 0 endogenous,in-man BEAFMN CN1Cc2ccccc2[C@@H]2Cc3n[nH]cc3C[C@H]21 ZINC000013556865 173202307 /nfs/dbraw/zinc/20/23/07/173202307.db2.gz NLOUPIMTFXNZQW-DZGCQCFKSA-N 0 1 239.322 2.106 1 0 BEAFMN CCCc1cn(-c2ccc3n[nH]cc3c2)nn1 ZINC000066076585 187274283 /nfs/dbraw/zinc/27/42/83/187274283.db2.gz OPPTYLPEYBJXSL-UHFFFAOYSA-N 0 1 227.271 2.096 1 0 BEAFMN Cc1cccc2nc(C=C3NC(=O)CS3)[nH]c21 ZINC000103234143 179227913 /nfs/dbraw/zinc/22/79/13/179227913.db2.gz XXVGDPZSBAARQA-VZUCSPMQSA-N 0 1 245.307 2.033 1 0 BEAFMN CCC[N@H+]1CCO[C@@H](c2cccc(N)c2)C1 ZINC000028957373 169205472 /nfs/dbraw/zinc/20/54/72/169205472.db2.gz UWWNEOYAHOEACI-CYBMUJFWSA-N 0 1 220.316 2.052 1 0 BEAFMN CCCN1CCO[C@@H](c2cccc(N)c2)C1 ZINC000028957373 169205474 /nfs/dbraw/zinc/20/54/74/169205474.db2.gz UWWNEOYAHOEACI-CYBMUJFWSA-N 0 1 220.316 2.052 1 0 BEAFMN CC(C)CC1=NN(C)C(=O)[C@@H]1Oc1ccccc1 ZINC000045291632 166784815 /nfs/dbraw/zinc/78/48/15/166784815.db2.gz LPGWAHORFJUVGV-CYBMUJFWSA-N 0 1 246.310 2.308 1 0 BEAFMN CCN1CCO[C@@H]2c3ccc(O)cc3CC[C@H]21 ZINC000029341641 170004453 /nfs/dbraw/zinc/00/44/53/170004453.db2.gz OADROXWBYMSSKW-ZIAGYGMSSA-N 0 1 233.311 2.100 1 0 BEAFMN C[N@@H+]1CCCC[C@@H]1CC(=O)c1ccc([O-])cc1 ZINC000014660062 173004425 /nfs/dbraw/zinc/00/44/25/173004425.db2.gz DZUIOQIFAIDHJH-GFCCVEGCSA-N 0 1 233.311 2.449 1 0 endogenous,in-man BEAFMN C[N@H+]1CCCC[C@@H]1CC(=O)c1ccc([O-])cc1 ZINC000014660062 173004427 /nfs/dbraw/zinc/00/44/27/173004427.db2.gz DZUIOQIFAIDHJH-GFCCVEGCSA-N 0 1 233.311 2.449 1 0 endogenous,in-man BEAFMN COc1cc2ccnc3ccn(C)c(c1O)c23 ZINC000013223253 175027370 /nfs/dbraw/zinc/02/73/70/175027370.db2.gz MPBUGSHDXOJPKR-UHFFFAOYSA-N 0 1 228.251 2.441 1 0 BEAFMN O=C1CCCC2=C3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000033830582 560088768 /nfs/dbraw/zinc/08/87/68/560088768.db2.gz CDDHEMJXKBELBO-NHYWBVRUSA-N 0 1 246.354 2.141 1 0 biogenic,in-vitro BEAFMN Cc1ccc2nc(C=C3NC(=O)CS3)[nH]c2c1 ZINC000103234145 187291648 /nfs/dbraw/zinc/29/16/48/187291648.db2.gz LKPNZUIJYRXNSP-LFYBBSHMSA-N 0 1 245.307 2.033 1 0 BEAFMN CCCN1Cc2cccc3nnn(c32)C[C@H]1C ZINC000006380315 169211266 /nfs/dbraw/zinc/21/12/66/169211266.db2.gz YYXDPSDTVPZYQQ-SNVBAGLBSA-N 0 1 230.315 2.045 1 0 BEAFMN CCN1CCc2cc3nc(N)sc3cc2CC1 ZINC000095584367 170025774 /nfs/dbraw/zinc/02/57/74/170025774.db2.gz JWBVNNFHWXWIGX-UHFFFAOYSA-N 0 1 247.367 2.299 1 0 BEAFMN O=c1nc2[nH]onc-2nc1-c1cccc(Cl)c1 ZINC000026840781 187255203 /nfs/dbraw/zinc/25/52/03/187255203.db2.gz HJLDBHOBYNIVDU-UHFFFAOYSA-N 0 1 248.629 2.039 1 0 BEAFMN NC1=NC[C@@H](CC2=Cc3ccccc3CC2)O1 ZINC000013862076 181338897 /nfs/dbraw/zinc/33/88/97/181338897.db2.gz WSWSUWJOQJJFLO-CYBMUJFWSA-N 0 1 228.295 2.120 1 0 BEAFMN CCC(C)(C)[C@H]1CCc2nc(N)nc(N)c2C1 ZINC000045187614 168305077 /nfs/dbraw/zinc/30/50/77/168305077.db2.gz HYTLJJPISCCVOL-QMMMGPOBSA-N 0 1 234.347 2.182 1 0 BEAFMN CCN1CCO[C@H]2c3ccccc3CC[C@H]21 ZINC000029339383 170005944 /nfs/dbraw/zinc/00/59/44/170005944.db2.gz NPVDDTAIFUHPJI-KGLIPLIRSA-N 0 1 217.312 2.395 1 0 BEAFMN O[C@H]1CCCC[C@H]1N1C=N[C@H](c2ccccc2)C1 ZINC000028231289 183232474 /nfs/dbraw/zinc/23/24/74/183232474.db2.gz UOSZMHCGVBXKIX-ZNMIVQPWSA-N 0 1 244.338 2.375 1 0 BEAFMN CCCN1Cc2cccc3nnn(c32)C[C@@H]1C ZINC000006380311 169210915 /nfs/dbraw/zinc/21/09/15/169210915.db2.gz YYXDPSDTVPZYQQ-JTQLQIEISA-N 0 1 230.315 2.045 1 0 BEAFMN CC[C@@]12CC[N@@H+](C)C[C@@H]1Oc1ccc(O)cc12 ZINC000026376088 171218087 /nfs/dbraw/zinc/21/80/87/171218087.db2.gz WYHZNSRQYYJYTK-KBPBESRZSA-N 0 1 233.311 2.137 1 0 BEAFMN O=C1c2nc3cc(F)ccc3nc2C1O ZINC000101491604 183024269 /nfs/dbraw/zinc/02/42/69/183024269.db2.gz PTBHOKXSPZHBPB-UHFFFAOYSA-N 0 1 204.160 2.024 1 0 BEAFMN CCC[N@H+]1CCO[C@@H]2c3cccc(O)c3CC[C@@H]21 ZINC000026270709 169204165 /nfs/dbraw/zinc/20/41/65/169204165.db2.gz NEZSLNYDFZRLJR-DZGCQCFKSA-N 0 1 247.338 2.490 1 0 BEAFMN CCCN1CCO[C@@H]2c3cccc(O)c3CC[C@@H]21 ZINC000026270709 169204166 /nfs/dbraw/zinc/20/41/66/169204166.db2.gz NEZSLNYDFZRLJR-DZGCQCFKSA-N 0 1 247.338 2.490 1 0 BEAFMN CCCN1CCc2cc(OC)c(O)cc2C1 ZINC000040379954 169209304 /nfs/dbraw/zinc/20/93/04/169209304.db2.gz QQSBDXLKDRAOSX-UHFFFAOYSA-N 0 1 221.300 2.169 1 0 BEAFMN CCN1CCO[C@@H]2c3ccc(OC)cc3CC[C@H]21 ZINC000029391074 170004572 /nfs/dbraw/zinc/00/45/72/170004572.db2.gz PUTLVTHMLVOISS-HUUCEWRRSA-N 0 1 247.338 2.403 1 0 BEAFMN CCN[C@H](O)c1cc2c3ccccc3nc-2c[nH]1 ZINC000100667255 170163061 /nfs/dbraw/zinc/16/30/61/170163061.db2.gz VCLQSUMYNJSKQF-CQSZACIVSA-N 0 1 241.294 2.268 1 0 BEAFMN COc1cc(O)cc(O)c1C(=O)c1ccccc1 ZINC000003198924 175005542 /nfs/dbraw/zinc/00/55/42/175005542.db2.gz CIKBLPYUSUJOHB-UHFFFAOYSA-N 0 1 244.246 2.337 3 0 in-vitro BEAFMN COc1ccc2ccc3[nH+]c(C(=O)[O-])cn3c2c1 ZINC000039281639 175226028 /nfs/dbraw/zinc/22/60/28/175226028.db2.gz JZTHRKBJFFQNMR-UHFFFAOYSA-N 0 1 242.234 2.194 1 0 BEAFMN COc1cccc(N(Cc2cnc[nH]2)C(C)C)n1 ZINC000095558629 175275608 /nfs/dbraw/zinc/27/56/08/175275608.db2.gz HXJNMJJXCIYGOW-UHFFFAOYSA-N 0 1 246.314 2.228 1 0 BEAFMN COc1ccccc1OC1=CCN(C)CC1 ZINC000013603032 175340520 /nfs/dbraw/zinc/34/05/20/175340520.db2.gz KUGKUXUPSNLBPZ-UHFFFAOYSA-N 0 1 219.284 2.293 1 0 BEAFMN O=C1NC(=O)/C(=C/c2ccc3ccccc3c2)N1 ZINC000005777829 188102729 /nfs/dbraw/zinc/10/27/29/188102729.db2.gz HSXQWEKSYKYNFL-WQLSENKSSA-N 0 1 238.246 2.020 1 0 BEAFMN NCC(=O)Nc1ccc2c(c1)-c1ccccc1C2 ZINC000026501787 181355864 /nfs/dbraw/zinc/35/58/64/181355864.db2.gz SANFFOSUAHKRCP-UHFFFAOYSA-N 0 1 238.290 2.155 1 0 BEAFMN c1nnc2c1ccc1nn(-c3ccccc3)[nH]c12 ZINC000017838240 183386968 /nfs/dbraw/zinc/38/69/68/183386968.db2.gz ZJLOSMWJMHUMIV-UHFFFAOYSA-N 0 1 235.250 2.297 1 0 BEAFMN CC(C)N1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000006495331 167034723 /nfs/dbraw/zinc/03/47/23/167034723.db2.gz GHPVDUQEBJCILW-JTQLQIEISA-N 0 1 245.326 2.354 1 0 BEAFMN CN1CCc2cc3ccccc3n2CC1 ZINC000013535371 173172710 /nfs/dbraw/zinc/17/27/10/173172710.db2.gz XDQDEBKSCSUIEP-UHFFFAOYSA-N 0 1 200.285 2.129 1 0 BEAFMN Cc1nc2cnc(-c3ccc(O)cc3)cn2c1O ZINC000026394169 180109691 /nfs/dbraw/zinc/10/96/91/180109691.db2.gz XMXZHKLKAVLESB-UHFFFAOYSA-N 0 1 241.250 2.116 1 0 BEAFMN CN1CCC=C(c2nc(C3CCC3)no2)C1 ZINC000013820167 188106048 /nfs/dbraw/zinc/10/60/48/188106048.db2.gz HTDIFLGHYUHKNP-UHFFFAOYSA-N 0 1 219.288 2.056 1 0 BEAFMN CCCCc1ccc(/C=C2\NC(=O)NC2=O)cc1 ZINC000029317670 169019584 /nfs/dbraw/zinc/01/95/84/169019584.db2.gz UZXVQBNZNRFUFG-XFXZXTDPSA-N 0 1 244.294 2.210 1 0 BEAFMN CCCN1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1C ZINC000006380250 169209663 /nfs/dbraw/zinc/20/96/63/169209663.db2.gz GDLLMLVTCNRHLJ-JTQLQIEISA-N 0 1 245.326 2.116 1 0 BEAFMN CCCOc1nccnc1[C@@H]1CN2CCC1CC2 ZINC000013743098 169328737 /nfs/dbraw/zinc/32/87/37/169328737.db2.gz OMUAJMMRMCPDBL-GFCCVEGCSA-N 0 1 247.342 2.075 1 0 BEAFMN CC1(C)[C@H]2C[C@@H]1C(CN1CCOCC1)=CC2 ZINC000023281607 168002584 /nfs/dbraw/zinc/00/25/84/168002584.db2.gz PXWCYHMXKVZYPD-CHWSQXEVSA-N 0 1 221.344 2.311 1 0 BEAFMN CCC(C)(C)[C@@H]1CCc2nc(N)nc(N)c2C1 ZINC000045187611 168303708 /nfs/dbraw/zinc/30/37/08/168303708.db2.gz HYTLJJPISCCVOL-MRVPVSSYSA-N 0 1 234.347 2.182 1 0 BEAFMN CC[C@H](C)[C@@H]1NCCN(Cc2ccccc2)C1=O ZINC000027299985 171382305 /nfs/dbraw/zinc/38/23/05/171382305.db2.gz NRDXUEAXWOLXLJ-JSGCOSHPSA-N 0 1 246.354 2.033 1 0 BEAFMN COc1cccc(C(=O)c2ccc(O)cc2O)c1 ZINC000038337311 175247055 /nfs/dbraw/zinc/24/70/55/175247055.db2.gz QVTNQKRTZSIBPG-UHFFFAOYSA-N 0 1 244.246 2.337 1 0 BEAFMN O[C@H]1CCCC[C@@H]1N1C=N[C@H](c2ccccc2)C1 ZINC000028231281 183231111 /nfs/dbraw/zinc/23/11/11/183231111.db2.gz UOSZMHCGVBXKIX-KKUMJFAQSA-N 0 1 244.338 2.375 1 0 BEAFMN CCCN1CCO[C@H](c2cccc(N)c2)C1 ZINC000028957376 169204872 /nfs/dbraw/zinc/20/48/72/169204872.db2.gz UWWNEOYAHOEACI-ZDUSSCGKSA-N 0 1 220.316 2.052 1 0 BEAFMN CCCOc1nccnc1[C@H]1CN2CCC1CC2 ZINC000013743099 169329109 /nfs/dbraw/zinc/32/91/09/169329109.db2.gz OMUAJMMRMCPDBL-LBPRGKRZSA-N 0 1 247.342 2.075 1 0 BEAFMN c1ccc(CCc2n[nH]c([C@H]3CCOC3)n2)cc1 ZINC000065490586 183394467 /nfs/dbraw/zinc/39/44/67/183394467.db2.gz PFVOADLLTXRQRJ-LBPRGKRZSA-N 0 1 243.310 2.094 1 0 BEAFMN c1ccc(CCc2nc([C@H]3CCOC3)n[nH]2)cc1 ZINC000065490586 183394471 /nfs/dbraw/zinc/39/44/71/183394471.db2.gz PFVOADLLTXRQRJ-LBPRGKRZSA-N 0 1 243.310 2.094 1 0 BEAFMN Cc1nc2cnc(-c3ccccc3)cn2c1O ZINC000002504562 180108595 /nfs/dbraw/zinc/10/85/95/180108595.db2.gz CZFAZZHPAZFANU-UHFFFAOYSA-N 0 1 225.251 2.410 1 0 BEAFMN CN1CCC=C(c2nc(C3CCCC3)no2)C1 ZINC000013820169 188106378 /nfs/dbraw/zinc/10/63/78/188106378.db2.gz COSSWSVAVVTHRA-UHFFFAOYSA-N 0 1 233.315 2.446 1 0 BEAFMN O=C(Cc1nccs1)c1nccs1 ZINC000040567665 182061598 /nfs/dbraw/zinc/06/15/98/182061598.db2.gz VBVUGCQFVIKNDM-UHFFFAOYSA-N 0 1 210.283 2.025 1 0 BEAFMN O[C@@H]1CCCC[C@H]1N1C=N[C@H](c2ccccc2)C1 ZINC000028231285 183190923 /nfs/dbraw/zinc/19/09/23/183190923.db2.gz UOSZMHCGVBXKIX-RRFJBIMHSA-N 0 1 244.338 2.375 1 0 BEAFMN CCC[N@H+]1CCO[C@@H]2c3cccc(O)c3CC[C@H]21 ZINC000026270718 169205190 /nfs/dbraw/zinc/20/51/90/169205190.db2.gz NEZSLNYDFZRLJR-UKRRQHHQSA-N 0 1 247.338 2.490 1 0 BEAFMN CCCN1CCO[C@@H]2c3cccc(O)c3CC[C@H]21 ZINC000026270718 169205192 /nfs/dbraw/zinc/20/51/92/169205192.db2.gz NEZSLNYDFZRLJR-UKRRQHHQSA-N 0 1 247.338 2.490 1 0 BEAFMN CC(C)N1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C ZINC000006488694 167035291 /nfs/dbraw/zinc/03/52/91/167035291.db2.gz GHPVDUQEBJCILW-SNVBAGLBSA-N 0 1 245.326 2.354 1 0 BEAFMN CCN1CCO[C@H]2c3ccc(O)cc3CC[C@H]21 ZINC000029341639 170006000 /nfs/dbraw/zinc/00/60/00/170006000.db2.gz OADROXWBYMSSKW-KGLIPLIRSA-N 0 1 233.311 2.100 1 0 BEAFMN CCN1CCO[C@H]2c3ccc(OC)cc3CC[C@H]21 ZINC000029391072 170006501 /nfs/dbraw/zinc/00/65/01/170006501.db2.gz PUTLVTHMLVOISS-CABCVRRESA-N 0 1 247.338 2.403 1 0 BEAFMN N=C(N)Nc1cc(Cl)nc(-c2ccccc2)n1 ZINC000027633505 181190647 /nfs/dbraw/zinc/19/06/47/181190647.db2.gz DPTWAGJLIDIXLY-UHFFFAOYSA-N 0 1 247.689 2.102 1 0 BEAFMN O[C@@H]1CCCC[C@@H]1N1C=N[C@@H](c2ccccc2)C1 ZINC000169367325 183188359 /nfs/dbraw/zinc/18/83/59/183188359.db2.gz UOSZMHCGVBXKIX-QLFBSQMISA-N 0 1 244.338 2.375 1 0 BEAFMN CCC[N@H+]1CCO[C@H](c2cccc(C(=O)[O-])c2)C1 ZINC000028957361 169204404 /nfs/dbraw/zinc/20/44/04/169204404.db2.gz FTCVLMWLIHKEKE-ZDUSSCGKSA-N 0 1 249.310 2.168 1 0 BEAFMN CN1CCCC[C@H]1CC(=O)c1ccco1 ZINC000013554211 173008730 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