smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCCC[N@H+]1CCC[C@@H]1c1ccccc1C ZINC000159414669 136214324 /nfs/dbraw/zinc/21/43/24/136214324.db2.gz PNLPXQKWXIFGNT-MRXNPFEDSA-N 1 1 247.382 3.559 20 70 BHIDMO CCOCCC[N@H+]1CCC[C@H]1c1ccccc1C ZINC000159414802 136214316 /nfs/dbraw/zinc/21/43/16/136214316.db2.gz PNLPXQKWXIFGNT-INIZCTEOSA-N 1 1 247.382 3.559 20 70 BHIDMO CCOCCC[N@H+]1CCC[C@@H]1c1cccc(C)c1 ZINC000159500533 345438290 /nfs/dbraw/zinc/43/82/90/345438290.db2.gz PAOYWYKIKMNWIP-MRXNPFEDSA-N 1 1 247.382 3.559 20 70 BHIDMO CCOCCC[N@H+]1CCC[C@H]1c1cccc(C)c1 ZINC000159500671 345440582 /nfs/dbraw/zinc/44/05/82/345440582.db2.gz PAOYWYKIKMNWIP-INIZCTEOSA-N 1 1 247.382 3.559 20 70 BHIDMO Cc1ccc(CNc2cccc3cc[nH+]cc32)cn1 ZINC000159570119 323037494 /nfs/dbraw/zinc/03/74/94/323037494.db2.gz UVFRLLRQIKRBNW-UHFFFAOYSA-N 1 1 249.317 3.550 20 70 BHIDMO CCCCC[N@H+]1CCC[C@@H]1c1cccc(C)n1 ZINC000159707236 134787156 /nfs/dbraw/zinc/78/71/56/134787156.db2.gz IDFOFFDBVJCBMK-OAHLLOKOSA-N 1 1 232.371 3.717 20 70 BHIDMO CCCCC[N@H+]1CCC[C@H]1c1cccc(C)n1 ZINC000159707381 345489913 /nfs/dbraw/zinc/48/99/13/345489913.db2.gz IDFOFFDBVJCBMK-HNNXBMFYSA-N 1 1 232.371 3.717 20 70 BHIDMO CC(C)[N@@H+](Cc1cncs1)C1CCCCC1 ZINC000159767663 323047560 /nfs/dbraw/zinc/04/75/60/323047560.db2.gz WOLMLUYZBXFCAN-UHFFFAOYSA-N 1 1 238.400 3.686 20 70 BHIDMO CC(C)[N@@H+](Cc1ccn(C)c1)C1CCCCC1 ZINC000159768972 346262934 /nfs/dbraw/zinc/26/29/34/346262934.db2.gz ITNAIYHPGOTKAP-UHFFFAOYSA-N 1 1 234.387 3.568 20 70 BHIDMO Cc1ncccc1C[N@H+](C(C)C)C1CCCCC1 ZINC000159771764 323047456 /nfs/dbraw/zinc/04/74/56/323047456.db2.gz FMSKDLPQPGVNMA-UHFFFAOYSA-N 1 1 246.398 3.933 20 70 BHIDMO CC(C)[N@@H+](Cc1cccn1C)C1CCCCC1 ZINC000159772538 323047544 /nfs/dbraw/zinc/04/75/44/323047544.db2.gz BXRBAEJKAZFKNS-UHFFFAOYSA-N 1 1 234.387 3.568 20 70 BHIDMO CCCCC[N@@H+](CCc1nccs1)C(C)C ZINC000159775472 323047451 /nfs/dbraw/zinc/04/74/51/323047451.db2.gz NRFJDTAFYMNDFD-UHFFFAOYSA-N 1 1 240.416 3.586 20 70 BHIDMO Cc1cccc([C@@H]2CCC[N@H+]2CC2CCCC2)n1 ZINC000159784534 323047804 /nfs/dbraw/zinc/04/78/04/323047804.db2.gz NICHSIUYGYLPSK-INIZCTEOSA-N 1 1 244.382 3.717 20 70 BHIDMO Cc1cccc([C@H]2CCC[N@H+]2CC2CCCC2)n1 ZINC000159784652 323047786 /nfs/dbraw/zinc/04/77/86/323047786.db2.gz NICHSIUYGYLPSK-MRXNPFEDSA-N 1 1 244.382 3.717 20 70 BHIDMO CC[C@@H](C)[C@@H](C)[N@@H+](Cc1ccc(C)cn1)C1CC1 ZINC000159871070 345576273 /nfs/dbraw/zinc/57/62/73/345576273.db2.gz XJRJNLUPDABSTC-ZIAGYGMSSA-N 1 1 246.398 3.789 20 70 BHIDMO CC[C@H](C)[C@@H](C)[N@@H+](Cc1ccc(C)cn1)C1CC1 ZINC000159871214 345575868 /nfs/dbraw/zinc/57/58/68/345575868.db2.gz XJRJNLUPDABSTC-UONOGXRCSA-N 1 1 246.398 3.789 20 70 BHIDMO CC[C@@H](C)[C@H](C)[N@@H+](Cc1ccc(C)cn1)C1CC1 ZINC000159871358 345576279 /nfs/dbraw/zinc/57/62/79/345576279.db2.gz XJRJNLUPDABSTC-KGLIPLIRSA-N 1 1 246.398 3.789 20 70 BHIDMO CC[C@H](C)[C@H](C)[N@@H+](Cc1ccc(C)cn1)C1CC1 ZINC000159871496 345576266 /nfs/dbraw/zinc/57/62/66/345576266.db2.gz XJRJNLUPDABSTC-KBPBESRZSA-N 1 1 246.398 3.789 20 70 BHIDMO CC(C)[N@@H+](Cc1ccccn1)C1CCCCC1 ZINC000160120704 384384938 /nfs/dbraw/zinc/38/49/38/384384938.db2.gz CKQYGEXZGOJTRM-UHFFFAOYSA-N 1 1 232.371 3.625 20 70 BHIDMO CC[C@@H](C)C[N@H+]1CCC[C@@H]1c1cccc(C)n1 ZINC000160366258 170703540 /nfs/dbraw/zinc/70/35/40/170703540.db2.gz GPTQUXWWGSEUAH-IUODEOHRSA-N 1 1 232.371 3.573 20 70 BHIDMO CC[C@H](C)C[N@H+]1CCC[C@@H]1c1cccc(C)n1 ZINC000160366419 171281879 /nfs/dbraw/zinc/28/18/79/171281879.db2.gz GPTQUXWWGSEUAH-SWLSCSKDSA-N 1 1 232.371 3.573 20 70 BHIDMO Cc1cccc([C@@H]2CCC[N@H+]2CCC(C)(C)C)n1 ZINC000160392941 323065630 /nfs/dbraw/zinc/06/56/30/323065630.db2.gz ZTQWFDARERVVOU-HNNXBMFYSA-N 1 1 246.398 3.963 20 70 BHIDMO Cc1cccc([C@H]2CCC[N@H+]2CCC(C)(C)C)n1 ZINC000160393067 323065652 /nfs/dbraw/zinc/06/56/52/323065652.db2.gz ZTQWFDARERVVOU-OAHLLOKOSA-N 1 1 246.398 3.963 20 70 BHIDMO CCC[N@@H+](Cc1cncs1)Cc1ccccc1 ZINC000160475131 169177500 /nfs/dbraw/zinc/17/75/00/169177500.db2.gz FQCFKEJZYZKMQR-UHFFFAOYSA-N 1 1 246.379 3.555 20 70 BHIDMO CC(C)c1[nH+]ccn1CC(=O)CCC1CCCC1 ZINC000160487056 384415805 /nfs/dbraw/zinc/41/58/05/384415805.db2.gz FBMMZNKCHQKWDK-UHFFFAOYSA-N 1 1 248.370 3.546 20 70 BHIDMO Cc1ccoc1C[N@H+](C)Cc1ccccc1C ZINC000160525125 323070219 /nfs/dbraw/zinc/07/02/19/323070219.db2.gz JTRVKMJQHOEZFX-UHFFFAOYSA-N 1 1 229.323 3.528 20 70 BHIDMO CC[C@@H](C)C[N@@H+](CC)[C@@H](C)c1ccccn1 ZINC000160594460 384423296 /nfs/dbraw/zinc/42/32/96/384423296.db2.gz VTNWSWAHGJBFPW-OLZOCXBDSA-N 1 1 220.360 3.511 20 70 BHIDMO CC[C@H](C)C[N@@H+](CC)[C@@H](C)c1ccccn1 ZINC000160594575 171278545 /nfs/dbraw/zinc/27/85/45/171278545.db2.gz VTNWSWAHGJBFPW-STQMWFEESA-N 1 1 220.360 3.511 20 70 BHIDMO Cc1ccc(C[N@@H+](C)Cc2cccs2)s1 ZINC000160612600 323073689 /nfs/dbraw/zinc/07/36/89/323073689.db2.gz BTBPFCSFZGKTGE-UHFFFAOYSA-N 1 1 237.393 3.750 20 70 BHIDMO Cc1ccc(C[N@H+](C)Cc2ccc(C)s2)o1 ZINC000160851012 323136828 /nfs/dbraw/zinc/13/68/28/323136828.db2.gz GSYYRWKVZHAFAW-UHFFFAOYSA-N 1 1 235.352 3.590 20 70 BHIDMO CCSCC[C@@H](C)Nc1[nH]c2ccccc2[nH+]1 ZINC000161088571 385919086 /nfs/dbraw/zinc/91/90/86/385919086.db2.gz RKGZAUQSUWKKED-SNVBAGLBSA-N 1 1 249.383 3.507 20 70 BHIDMO CCSCC[C@H](C)Nc1[nH]c2ccccc2[nH+]1 ZINC000161088712 385918855 /nfs/dbraw/zinc/91/88/55/385918855.db2.gz RKGZAUQSUWKKED-JTQLQIEISA-N 1 1 249.383 3.507 20 70 BHIDMO Cc1cc[nH+]c(N[C@@H](C)c2ccc(F)cc2F)c1 ZINC000161108443 385221318 /nfs/dbraw/zinc/22/13/18/385221318.db2.gz WYNICXIKKWQKCO-JTQLQIEISA-N 1 1 248.276 3.841 20 70 BHIDMO Cc1cc[nH+]c(N[C@H](C)c2ccc(F)cc2F)c1 ZINC000161108532 385223513 /nfs/dbraw/zinc/22/35/13/385223513.db2.gz WYNICXIKKWQKCO-SNVBAGLBSA-N 1 1 248.276 3.841 20 70 BHIDMO Cc1cc[nH+]c(N[C@@H](C)c2ccc(F)c(F)c2)c1 ZINC000161109098 323147385 /nfs/dbraw/zinc/14/73/85/323147385.db2.gz FKEVEPRWYAHMDN-JTQLQIEISA-N 1 1 248.276 3.841 20 70 BHIDMO Cc1cc[nH+]c(N[C@H](C)c2ccc(F)c(F)c2)c1 ZINC000161109189 323147415 /nfs/dbraw/zinc/14/74/15/323147415.db2.gz FKEVEPRWYAHMDN-SNVBAGLBSA-N 1 1 248.276 3.841 20 70 BHIDMO C[C@H]([NH2+][C@@H](C)c1cccs1)c1cscn1 ZINC000161136842 384831184 /nfs/dbraw/zinc/83/11/84/384831184.db2.gz SLQMLRJMKUCHDS-IUCAKERBSA-N 1 1 238.381 3.616 20 70 BHIDMO C[C@@H]([NH2+][C@@H](C)c1cscn1)c1cccs1 ZINC000161136962 384831795 /nfs/dbraw/zinc/83/17/95/384831795.db2.gz SLQMLRJMKUCHDS-DTWKUNHWSA-N 1 1 238.381 3.616 20 70 BHIDMO C[C@@H]([NH2+][C@@H](C)c1cccs1)c1cscn1 ZINC000161137098 384831449 /nfs/dbraw/zinc/83/14/49/384831449.db2.gz SLQMLRJMKUCHDS-BDAKNGLRSA-N 1 1 238.381 3.616 20 70 BHIDMO C[C@@H]([NH2+][C@H](C)c1cccs1)c1cscn1 ZINC000161137175 384831474 /nfs/dbraw/zinc/83/14/74/384831474.db2.gz SLQMLRJMKUCHDS-RKDXNWHRSA-N 1 1 238.381 3.616 20 70 BHIDMO Cc1ccc(C[N@@H+](C)CCC(F)(F)F)c(C)c1 ZINC000161270814 387172384 /nfs/dbraw/zinc/17/23/84/387172384.db2.gz KPCMCIPSZXCSRO-UHFFFAOYSA-N 1 1 245.288 3.688 20 70 BHIDMO Cc1cc[nH+]c(N2CCC[C@@H]2c2ccsc2)c1 ZINC000161345166 384484091 /nfs/dbraw/zinc/48/40/91/384484091.db2.gz QYAXGZYYFHDSGC-CYBMUJFWSA-N 1 1 244.363 3.793 20 70 BHIDMO Cc1cc[nH+]c(N2CCC[C@H]2c2ccsc2)c1 ZINC000161345269 384482323 /nfs/dbraw/zinc/48/23/23/384482323.db2.gz QYAXGZYYFHDSGC-ZDUSSCGKSA-N 1 1 244.363 3.793 20 70 BHIDMO COc1cccc([C@H](C)Nc2cc(C)cc[nH+]2)c1 ZINC000161379587 175294268 /nfs/dbraw/zinc/29/42/68/175294268.db2.gz JXADEBZISOHEPS-LBPRGKRZSA-N 1 1 242.322 3.572 20 70 BHIDMO COc1cccc([C@@H](C)Nc2cc(C)cc[nH+]2)c1 ZINC000161379754 175288036 /nfs/dbraw/zinc/28/80/36/175288036.db2.gz JXADEBZISOHEPS-GFCCVEGCSA-N 1 1 242.322 3.572 20 70 BHIDMO CCCCCC[N@H+]1CCC[C@@H]1c1cccn1C ZINC000216721701 592076177 /nfs/dbraw/zinc/07/61/77/592076177.db2.gz FIVXZCWAZAJDMU-OAHLLOKOSA-N 1 1 234.387 3.742 20 70 BHIDMO CCCCCC[N@H+]1CCC[C@H]1c1cccn1C ZINC000216721742 592075673 /nfs/dbraw/zinc/07/56/73/592075673.db2.gz FIVXZCWAZAJDMU-HNNXBMFYSA-N 1 1 234.387 3.742 20 70 BHIDMO CCCc1[nH+]ccn1C/C=C\c1ccccc1 ZINC000216985676 398088249 /nfs/dbraw/zinc/08/82/49/398088249.db2.gz YONNAWCKGZQQIB-POHAHGRESA-N 1 1 226.323 3.549 20 70 BHIDMO CC(C)c1[nH+]ccn1C/C=C\c1ccccc1 ZINC000216986146 534912367 /nfs/dbraw/zinc/91/23/67/534912367.db2.gz KCILFUHTPTYYGF-TWGQIWQCSA-N 1 1 226.323 3.720 20 70 BHIDMO CCCCC[N@H+]1C[C@@H](C)O[C@@H](c2ccccc2)C1 ZINC000217231615 384503820 /nfs/dbraw/zinc/50/38/20/384503820.db2.gz ZULVNZWDEOYTHZ-GDBMZVCRSA-N 1 1 247.382 3.639 20 70 BHIDMO CCCCC[N@H+]1C[C@H](C)O[C@@H](c2ccccc2)C1 ZINC000217231619 384506771 /nfs/dbraw/zinc/50/67/71/384506771.db2.gz ZULVNZWDEOYTHZ-GOEBONIOSA-N 1 1 247.382 3.639 20 70 BHIDMO C[C@@H]1CCC[N@@H+](CC2CCCCC2)CC1 ZINC000218061992 388575993 /nfs/dbraw/zinc/57/59/93/388575993.db2.gz UBJBCPXTDMKWIZ-CYBMUJFWSA-N 1 1 209.377 3.689 20 70 BHIDMO C[C@H]1CCC[N@@H+](CC2CCCCC2)CC1 ZINC000218062070 350081380 /nfs/dbraw/zinc/08/13/80/350081380.db2.gz UBJBCPXTDMKWIZ-ZDUSSCGKSA-N 1 1 209.377 3.689 20 70 BHIDMO