smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc([C@@H]2C[N@@H+]3CC[C@H]3c3ccccc32)cc1 ZINC000001536939 183426573 /nfs/dbraw/zinc/42/65/73/183426573.db2.gz ZPPKVPYQLWTSIK-IRXDYDNUSA-N 1 1 235.330 3.579 1 0 BHAFMO C[N@H+]1CCCC[C@H]1C1C2CC3CC(C2)CC1C3 ZINC000003654578 173007527 /nfs/dbraw/zinc/00/75/27/173007527.db2.gz FKVDYJJHHHHRGO-CGAUPDFVSA-N 1 1 233.399 3.543 1 0 BHAFMO C[N@H+]1CCCC[C@@H]1C1C2CC3CC(C2)CC1C3 ZINC000003654582 173003995 /nfs/dbraw/zinc/00/39/95/173003995.db2.gz FKVDYJJHHHHRGO-BAPHQMLMSA-N 1 1 233.399 3.543 1 0 BHAFMO c1ccc([C@H]2C[N@@H+]3CC[C@H]3c3ccccc32)cc1 ZINC000003777206 183433063 /nfs/dbraw/zinc/43/30/63/183433063.db2.gz ZPPKVPYQLWTSIK-SJORKVTESA-N 1 1 235.330 3.579 1 0 BHAFMO C[N@H+]1[C@@H]2Cc3ccccc3[C@@]1(C)[C@@H]1CCCC[C@H]21 ZINC000003795428 173204822 /nfs/dbraw/zinc/20/48/22/173204822.db2.gz LGEKADIHPOTMRU-SVGFKBNWSA-N 1 1 241.378 3.578 1 0 BHAFMO C[N@H+]1CCCC[C@@H]1C12CC3CC(CC(C3)C1)C2 ZINC000006438040 173005602 /nfs/dbraw/zinc/00/56/02/173005602.db2.gz VLCYEEZZWPPQPM-IBHBGHMQSA-N 1 1 233.399 3.687 1 0 BHAFMO C[N@H+]1CCCC[C@H]1C12CC3CC(CC(C3)C1)C2 ZINC000006438046 173008158 /nfs/dbraw/zinc/00/81/58/173008158.db2.gz VLCYEEZZWPPQPM-DQGBIZLVSA-N 1 1 233.399 3.687 1 0 BHAFMO Cc1cc(C[N@H+]2CCc3ccccc3C2)cs1 ZINC000006895139 178003273 /nfs/dbraw/zinc/00/32/73/178003273.db2.gz YTKXRZKNDZEYDN-UHFFFAOYSA-N 1 1 243.375 3.615 1 0 BHAFMO C[N@H+]1CCC[C@@H]1c1ccc(-c2ccccc2)nc1 ZINC000013487898 173037476 /nfs/dbraw/zinc/03/74/76/173037476.db2.gz JOXQTJBTTWJYHB-MRXNPFEDSA-N 1 1 238.334 3.515 1 0 BHAFMO C[N@H+]1CCC[C@H]1c1ccc(-c2ccccc2)nc1 ZINC000013487899 173060471 /nfs/dbraw/zinc/06/04/71/173060471.db2.gz JOXQTJBTTWJYHB-INIZCTEOSA-N 1 1 238.334 3.515 1 0 BHAFMO CCC[N@H+]1CCC[C@@H](c2ccccc2C)C1 ZINC000013492906 169194704 /nfs/dbraw/zinc/19/47/04/169194704.db2.gz DSPOQGRZNACTQF-CQSZACIVSA-N 1 1 217.356 3.584 1 0 BHAFMO CCC[N@H+]1CCC[C@H](c2ccccc2C)C1 ZINC000013492907 169198780 /nfs/dbraw/zinc/19/87/80/169198780.db2.gz DSPOQGRZNACTQF-AWEZNQCLSA-N 1 1 217.356 3.584 1 0 BHAFMO CCC[N@H+]1CCC[C@@H](c2ccc(C)cc2)C1 ZINC000013492910 169195307 /nfs/dbraw/zinc/19/53/07/169195307.db2.gz YKJIISOOHAYDGR-OAHLLOKOSA-N 1 1 217.356 3.584 1 0 BHAFMO CCC[N@H+]1CCC[C@H](c2ccc(C)cc2)C1 ZINC000013492911 169197985 /nfs/dbraw/zinc/19/79/85/169197985.db2.gz YKJIISOOHAYDGR-HNNXBMFYSA-N 1 1 217.356 3.584 1 0 BHAFMO CCC[N@H+]1CCC[C@@H]([C@@H]2CCCC[C@@H]2C)C1 ZINC000013492914 169195362 /nfs/dbraw/zinc/19/53/62/169195362.db2.gz YTVFAAGYKMNQLX-RRFJBIMHSA-N 1 1 223.404 3.935 1 0 BHAFMO CCC[N@H+]1CCC[C@H]([C@@H]2CCCC[C@@H]2C)C1 ZINC000013492915 169199179 /nfs/dbraw/zinc/19/91/79/169199179.db2.gz YTVFAAGYKMNQLX-SOUVJXGZSA-N 1 1 223.404 3.935 1 0 BHAFMO CCC[N@H+]1CCC[C@@H]([C@@H]2CCC[C@@H](C)C2)C1 ZINC000013492916 169194885 /nfs/dbraw/zinc/19/48/85/169194885.db2.gz MFQJGOGNSWZAMY-RBSFLKMASA-N 1 1 223.404 3.935 1 0 BHAFMO CCC[N@H+]1CCC[C@H]([C@@H]2CCC[C@@H](C)C2)C1 ZINC000013492917 169198776 /nfs/dbraw/zinc/19/87/76/169198776.db2.gz MFQJGOGNSWZAMY-KFWWJZLASA-N 1 1 223.404 3.935 1 0 BHAFMO CCC[N@H+]1CCC[C@@H](C2CCC(C)CC2)C1 ZINC000013492918 169194872 /nfs/dbraw/zinc/19/48/72/169194872.db2.gz DDCRYECRYFHCST-YMAMQOFZSA-N 1 1 223.404 3.935 1 0 BHAFMO CCC[N@H+]1CCC[C@H](C2CCC(C)CC2)C1 ZINC000013492919 169198961 /nfs/dbraw/zinc/19/89/61/169198961.db2.gz DDCRYECRYFHCST-NRXISQOPSA-N 1 1 223.404 3.935 1 0 BHAFMO CCC[N@H+]1CCC[C@@H](C2CCCCC2)C1 ZINC000013492920 169194570 /nfs/dbraw/zinc/19/45/70/169194570.db2.gz IORYIVJVNHFOHG-CQSZACIVSA-N 1 1 209.377 3.689 1 0 in-vivo BHAFMO CCC[N@H+]1CCC[C@H](C2CCCCC2)C1 ZINC000013492921 169198537 /nfs/dbraw/zinc/19/85/37/169198537.db2.gz IORYIVJVNHFOHG-AWEZNQCLSA-N 1 1 209.377 3.689 1 0 in-vivo BHAFMO CCCCc1ccc(OC2=CC[N@@H+](C)CC2)cc1 ZINC000013651681 169022318 /nfs/dbraw/zinc/02/23/18/169022318.db2.gz JLSGPRRGUFDGBZ-UHFFFAOYSA-N 1 1 245.366 3.627 1 0 BHAFMO Cc1cccc2c1-c1cccc3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000013757612 179213824 /nfs/dbraw/zinc/21/38/24/179213824.db2.gz IVHTVHNCRZDRRG-MRXNPFEDSA-N 1 1 249.357 3.747 1 0 BHAFMO CCC[N@@H+](C(C)C)[C@@H]1CCc2c(F)cccc2C1 ZINC000013760021 169049816 /nfs/dbraw/zinc/04/98/16/169049816.db2.gz LHEQMLMJFATZEM-CQSZACIVSA-N 1 1 249.373 3.803 1 0 BHAFMO CCCCc1ccc(C2=C[NH+]3CCC2CC3)o1 ZINC000013766631 169020557 /nfs/dbraw/zinc/02/05/57/169020557.db2.gz NFVADXLLOOOZIS-UHFFFAOYSA-N 1 1 231.339 3.689 1 0 BHAFMO C[C@@H]1CC[C@@H](c2ccoc2)[N@H+]2C[C@@H](C)CC=C12 ZINC000014962685 560228012 /nfs/dbraw/zinc/22/80/12/560228012.db2.gz WIEVDGMEBFVRDD-ZOWXZIJZSA-N 1 1 231.339 3.976 1 0 biogenic,in-vitro BHAFMO C[N@@H+]1[C@@]2(C)c3ccccc3[C@]1(C)[C@H]1CCCC[C@H]12 ZINC000025996352 173208416 /nfs/dbraw/zinc/20/84/16/173208416.db2.gz IUXYFUGTQWYCGM-QFVTYJHISA-N 1 1 241.378 3.882 1 0 BHAFMO C[N@@H+]1[C@@]2(C)c3ccccc3[C@]1(C)[C@H]1CCCC[C@@H]12 ZINC000025996359 173208329 /nfs/dbraw/zinc/20/83/29/173208329.db2.gz IUXYFUGTQWYCGM-QSPRXWTASA-N 1 1 241.378 3.882 1 0 BHAFMO C[N@H+]1[C@@H]2Cc3ccccc3[C@@]1(C)[C@@H]1CCCC[C@@H]21 ZINC000025996790 173204923 /nfs/dbraw/zinc/20/49/23/173204923.db2.gz LGEKADIHPOTMRU-DZUCGIPZSA-N 1 1 241.378 3.578 1 0 BHAFMO CCC[N@H+]1CC[C@@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026265881 169204318 /nfs/dbraw/zinc/20/43/18/169204318.db2.gz KXVCFBBFQFJYJW-GSVLIZDISA-N 1 1 247.426 3.791 1 0 BHAFMO CCC[N@H+]1CC[C@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026265889 169206628 /nfs/dbraw/zinc/20/66/28/169206628.db2.gz KXVCFBBFQFJYJW-JGUIRARASA-N 1 1 247.426 3.791 1 0 BHAFMO CCC[N@H+]1CCC=C(c2c[nH]c3ccccc23)C1 ZINC000026817615 169191350 /nfs/dbraw/zinc/19/13/50/169191350.db2.gz UXBCZTIDAKUBGP-UHFFFAOYSA-N 1 1 240.350 3.667 1 0 BHAFMO CCC[N@@H+]1[C@@H]2CC[C@H]1Cc1[nH]c3ccccc3c12 ZINC000027106376 169211705 /nfs/dbraw/zinc/21/17/05/169211705.db2.gz KUFOCIILMPNBEI-XHDPSFHLSA-N 1 1 240.350 3.640 1 0 BHAFMO CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H]2c1ccc(Cl)cc1 ZINC000027420639 170041414 /nfs/dbraw/zinc/04/14/14/170041414.db2.gz BYKWZRJIQJVYGD-BFHYXJOUSA-N 1 1 235.758 3.680 1 0 BHAFMO C[C@@H]1CC[C@H]2[C@H](C)CC[C@@H](c3ccoc3)[N@H+]2C1 ZINC000027518324 176237410 /nfs/dbraw/zinc/23/74/10/176237410.db2.gz VACYOTYBTLYIEB-UXOAXIEHSA-N 1 1 233.355 3.851 1 0 BHAFMO CCC[N@H+]1CCC[C@H]2C[C@@H]1c1ccccc12 ZINC000027523679 169201070 /nfs/dbraw/zinc/20/10/70/169201070.db2.gz HCZMILOQFKMCJC-SWLSCSKDSA-N 1 1 215.340 3.721 1 0 BHAFMO C[N@H+]1Cc2ccccc2[C@@]12CCCc1ccccc12 ZINC000027653589 173202053 /nfs/dbraw/zinc/20/20/53/173202053.db2.gz HYFVRZKFSQTURB-SFHVURJKSA-N 1 1 249.357 3.712 1 0 BHAFMO C[N@H+]1Cc2ccccc2[C@]12CCCc1ccccc12 ZINC000027653593 173201929 /nfs/dbraw/zinc/20/19/29/173201929.db2.gz HYFVRZKFSQTURB-GOSISDBHSA-N 1 1 249.357 3.712 1 0 BHAFMO C[N@H+]1CCc2ccc(Cl)c3c2[C@@H](CCCC3)C1 ZINC000027723017 173171243 /nfs/dbraw/zinc/17/12/43/173171243.db2.gz MBJGLFKMFSBMPB-LBPRGKRZSA-N 1 1 249.785 3.638 1 0 BHAFMO C[N@H+]1CCc2ccc(Cl)c3c2[C@H](CCCC3)C1 ZINC000027723024 173172044 /nfs/dbraw/zinc/17/20/44/173172044.db2.gz MBJGLFKMFSBMPB-GFCCVEGCSA-N 1 1 249.785 3.638 1 0 BHAFMO C[N@H+]1CCc2c(Cl)ccc3c2[C@@H](CCCC3)C1 ZINC000027723039 173167766 /nfs/dbraw/zinc/16/77/66/173167766.db2.gz VRVFNIILSRTOCY-LBPRGKRZSA-N 1 1 249.785 3.638 1 0 BHAFMO C[N@H+]1CCc2c(Cl)ccc3c2[C@H](CCCC3)C1 ZINC000027723046 173167154 /nfs/dbraw/zinc/16/71/54/173167154.db2.gz VRVFNIILSRTOCY-GFCCVEGCSA-N 1 1 249.785 3.638 1 0 BHAFMO CCC[N@H+]1CCc2ccc(Cl)c(Cl)c2C1 ZINC000027767899 169209214 /nfs/dbraw/zinc/20/92/14/169209214.db2.gz SAJGAHMNHVAXSQ-UHFFFAOYSA-N 1 1 244.165 3.762 1 0 BHAFMO CCC[N@@H+]1CCc2ccc(Cl)c(Cl)c2C1 ZINC000027767899 169209213 /nfs/dbraw/zinc/20/92/13/169209213.db2.gz SAJGAHMNHVAXSQ-UHFFFAOYSA-N 1 1 244.165 3.762 1 0 BHAFMO C[N@@H+]1[C@H]2c3ccccc3[C@@H]1CCc1ccccc12 ZINC000027881142 173208715 /nfs/dbraw/zinc/20/87/15/173208715.db2.gz UBLNRDNAFCSEDA-DLBZAZTESA-N 1 1 235.330 3.709 1 0 BHAFMO C[N@H+]1[C@@H]2CCc3ccccc3[C@@]1(C)c1ccccc12 ZINC000027881149 173204707 /nfs/dbraw/zinc/20/47/07/173204707.db2.gz GDTARIWTSCFMEK-MSOLQXFVSA-N 1 1 249.357 3.883 1 0 BHAFMO CC[N@@H+]1[C@H]2c3ccccc3[C@@H]1Cc1ccccc12 ZINC000027882872 170041673 /nfs/dbraw/zinc/04/16/73/170041673.db2.gz AVNLPGZESZWUCY-DLBZAZTESA-N 1 1 235.330 3.709 1 0 BHAFMO C[N@H+]1[C@]2(C)Cc3ccccc3[C@@]1(C)c1ccccc12 ZINC000027885129 173204712 /nfs/dbraw/zinc/20/47/12/173204712.db2.gz NTYASZOGDPMGGG-MSOLQXFVSA-N 1 1 249.357 3.667 1 0 BHAFMO C[N@H+]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000028100186 173037394 /nfs/dbraw/zinc/03/73/94/173037394.db2.gz UYZFMKFDDXFPRN-LLVKDONJSA-N 1 1 230.138 3.760 1 0 BHAFMO C[N@@H+]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000028100186 173037393 /nfs/dbraw/zinc/03/73/93/173037393.db2.gz UYZFMKFDDXFPRN-LLVKDONJSA-N 1 1 230.138 3.760 1 0 BHAFMO C[N@H+]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000028100193 173059444 /nfs/dbraw/zinc/05/94/44/173059444.db2.gz UYZFMKFDDXFPRN-NSHDSACASA-N 1 1 230.138 3.760 1 0 BHAFMO C[N@@H+]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000028100193 173059442 /nfs/dbraw/zinc/05/94/42/173059442.db2.gz UYZFMKFDDXFPRN-NSHDSACASA-N 1 1 230.138 3.760 1 0 BHAFMO C[N@H+]1[C@@H]2Cc3ccccc3C[C@@]1(C)c1ccccc12 ZINC000028757935 173204665 /nfs/dbraw/zinc/20/46/65/173204665.db2.gz PGYCMPKCOVLXAW-MSOLQXFVSA-N 1 1 249.357 3.687 1 0 BHAFMO CC[N@@H+](C)C[C@H]1C[C@@H]1c1cccc2ccccc21 ZINC000028960267 169707587 /nfs/dbraw/zinc/70/75/87/169707587.db2.gz HPZAIKAZTLALFB-PBHICJAKSA-N 1 1 239.362 3.895 1 0 BHAFMO CCC[N@H+]1CCC[C@@]2(c3ccccc3)CC[C@@H]1C2 ZINC000029247135 169198929 /nfs/dbraw/zinc/19/89/29/169198929.db2.gz DVNGCJDPAPEETC-IAGOWNOFSA-N 1 1 243.394 3.983 1 0 BHAFMO CC[C@@H]1C[C@@]2(C)c3ccccc3C[C@H]([C@@H]2C)[N@H+]1C ZINC000029481004 171124342 /nfs/dbraw/zinc/12/43/42/171124342.db2.gz OWBORVXXMMDEAN-LBRJOISOSA-N 1 1 243.394 3.619 1 0 BHAFMO C[N@H+]1CC[C@@]2(C(C)(C)C)C[C@@H]1Cc1ccccc12 ZINC000029481476 173137944 /nfs/dbraw/zinc/13/79/44/173137944.db2.gz AIFOYIFTUNZIKU-WMLDXEAASA-N 1 1 243.394 3.621 1 0 BHAFMO C[N@H+]1[C@@H]2Cc3ccccc3[C@@]1(C)[C@H]1CCCC[C@H]21 ZINC000034614599 173204987 /nfs/dbraw/zinc/20/49/87/173204987.db2.gz LGEKADIHPOTMRU-LLLHUVSDSA-N 1 1 241.378 3.578 1 0 BHAFMO CC[C@@H]1C[C@]2(C)c3ccccc3C[C@@H]([C@@H]2C)[N@H+]1C ZINC000040375183 171143290 /nfs/dbraw/zinc/14/32/90/171143290.db2.gz OWBORVXXMMDEAN-YVVXQTMVSA-N 1 1 243.394 3.619 1 0 BHAFMO CC(C)CNc1[nH]cc(-c2ccc(Cl)cc2)[nH+]1 ZINC000072112319 167019988 /nfs/dbraw/zinc/01/99/88/167019988.db2.gz BGECHNMRJKBIBX-UHFFFAOYSA-N 1 1 249.745 3.798 1 0 BHAFMO C[N@H+]1[C@@H]2Cc3ccccc3[C@@]1(C)[C@H]1CCCC[C@@H]21 ZINC000082110829 173205252 /nfs/dbraw/zinc/20/52/52/173205252.db2.gz LGEKADIHPOTMRU-XBVQOTNRSA-N 1 1 241.378 3.578 1 0 BHAFMO CC=C=CC[N@@H+](C)[C@@H]1CCCc2ccccc21 ZINC000095553021 168191310 /nfs/dbraw/zinc/19/13/10/168191310.db2.gz WTDLQMOJUSRDRW-QDYDJEJISA-N 1 1 227.351 3.727 1 0 BHAFMO Cc1cccc2c1C[N@@H+](C)C[C@@H]2c1ccccc1 ZINC000095562345 179216434 /nfs/dbraw/zinc/21/64/34/179216434.db2.gz SUYOCKAQLJWIGF-QGZVFWFLSA-N 1 1 237.346 3.572 1 0 BHAFMO Cc1cccc2c1C[N@@H+](C)C[C@H]2c1ccccc1 ZINC000095562346 179216045 /nfs/dbraw/zinc/21/60/45/179216045.db2.gz SUYOCKAQLJWIGF-KRWDZBQOSA-N 1 1 237.346 3.572 1 0 BHAFMO Cc1cccc2c1[C@H](c1ccccc1)C[N@H+](C)C2 ZINC000095563452 179224281 /nfs/dbraw/zinc/22/42/81/179224281.db2.gz PUACBDCIAIMRLD-INIZCTEOSA-N 1 1 237.346 3.572 1 0 BHAFMO Cc1cccc2c1[C@@H](c1ccccc1)C[N@H+](C)C2 ZINC000095563453 179224580 /nfs/dbraw/zinc/22/45/80/179224580.db2.gz PUACBDCIAIMRLD-MRXNPFEDSA-N 1 1 237.346 3.572 1 0 BHAFMO Cc1cc([C@@H]2CC=CC[N@H+](C)C2)ccc1Cl ZINC000095583548 178239129 /nfs/dbraw/zinc/23/91/29/178239129.db2.gz MMBDWDAKDCKUAX-CYBMUJFWSA-N 1 1 235.758 3.624 1 0 BHAFMO Cc1cc([C@H]2CC=CC[N@H+](C)C2)ccc1Cl ZINC000095583549 178263992 /nfs/dbraw/zinc/26/39/92/178263992.db2.gz MMBDWDAKDCKUAX-ZDUSSCGKSA-N 1 1 235.758 3.624 1 0 BHAFMO CC=C=CC[N@@H+](C)[C@H]1CCCc2ccccc21 ZINC000095614789 168191076 /nfs/dbraw/zinc/19/10/76/168191076.db2.gz WTDLQMOJUSRDRW-OAHDRGBVSA-N 1 1 227.351 3.727 1 0 BHAFMO C[C@H]1C[C@@H]2C[N@H+]3C4=CCCC[C@]4(C)CC[C@@]3(C1)O2 ZINC000136932895 177352414 /nfs/dbraw/zinc/35/24/14/177352414.db2.gz QMPWQRJTYXYLLG-XNISGKROSA-N 1 1 247.382 3.681 1 0 BHAFMO C[N@@H+]1[C@@]2(C)c3ccccc3[C@]1(C)[C@@H]1CCCC[C@@H]12 ZINC000169365263 173208373 /nfs/dbraw/zinc/20/83/73/173208373.db2.gz IUXYFUGTQWYCGM-BVLIXSNISA-N 1 1 241.378 3.882 1 0 BHAFMO