smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(#Cc1cccc2ccccc12)CN1CCCCC1 ZINC000001305632 166225151 /nfs/dbraw/zinc/22/51/51/166225151.db2.gz OFVNYRMEVCAAMD-UHFFFAOYSA-N 0 3 249.357 3.677 10 30 BHEEHN C=CCOc1c(CN)cc(CCC)cc1CCC ZINC000002029531 355788081 /nfs/dbraw/zinc/78/80/81/355788081.db2.gz BVTIFLILMNFVDX-UHFFFAOYSA-N 0 3 247.382 3.615 10 30 BHEEHN C=CCNC1c2ccccc2-c2ccccc21 ZINC000005631304 166397848 /nfs/dbraw/zinc/39/78/48/166397848.db2.gz UVHSUQYOFHGVEA-UHFFFAOYSA-N 0 3 221.303 3.532 10 30 BHEEHN CCc1ccc(OCCC=O)c(C(C)(C)C)c1 ZINC000011569693 187586868 /nfs/dbraw/zinc/58/68/68/187586868.db2.gz IUSOWXXFVQHVIV-UHFFFAOYSA-N 0 3 234.339 3.514 10 30 BHEEHN C=CCN1CCC2(CCCc3ccccc32)CC1 ZINC000013455502 166352493 /nfs/dbraw/zinc/35/24/93/166352493.db2.gz XEBDWKMBEAUGGR-UHFFFAOYSA-N 0 3 241.378 3.543 10 30 BHEEHN C#CCN[C@H](C)c1ccc(-c2ccccc2)cc1 ZINC000019875479 166192418 /nfs/dbraw/zinc/19/24/18/166192418.db2.gz PMUNLKPHTIYKAY-CQSZACIVSA-N 0 3 235.330 3.637 10 30 BHEEHN C#CCN[C@@H](C)c1ccc(-c2ccccc2)cc1 ZINC000019875480 166191131 /nfs/dbraw/zinc/19/11/31/166191131.db2.gz PMUNLKPHTIYKAY-AWEZNQCLSA-N 0 3 235.330 3.637 10 30 BHEEHN C#CCN[C@H](C)c1ccc2c(c1)Cc1ccccc1-2 ZINC000019875535 166192532 /nfs/dbraw/zinc/19/25/32/166192532.db2.gz CZNHKOIEAKGJKC-CYBMUJFWSA-N 0 3 247.341 3.542 10 30 BHEEHN C#CCN[C@@H](C)c1ccc2c(c1)Cc1ccccc1-2 ZINC000019875536 166190854 /nfs/dbraw/zinc/19/08/54/166190854.db2.gz CZNHKOIEAKGJKC-ZDUSSCGKSA-N 0 3 247.341 3.542 10 30 BHEEHN C=CCN[C@H](C)c1ccc2ccccc2c1 ZINC000019875830 347302858 /nfs/dbraw/zinc/30/28/58/347302858.db2.gz XMVXMRSVVOMVOH-GFCCVEGCSA-N 0 3 211.308 3.676 10 30 BHEEHN C=CCN[C@@H](C)c1ccc2ccccc2c1 ZINC000019875831 385154965 /nfs/dbraw/zinc/15/49/65/385154965.db2.gz XMVXMRSVVOMVOH-LBPRGKRZSA-N 0 3 211.308 3.676 10 30 BHEEHN C=CCN[C@H](C)c1ccc(C(C)(C)C)cc1 ZINC000019875882 347303068 /nfs/dbraw/zinc/30/30/68/347303068.db2.gz AAGCPVZYUVGKMY-GFCCVEGCSA-N 0 3 217.356 3.821 10 30 BHEEHN C=CCN[C@@H](C)c1ccc(C(C)(C)C)cc1 ZINC000019875883 385154771 /nfs/dbraw/zinc/15/47/71/385154771.db2.gz AAGCPVZYUVGKMY-LBPRGKRZSA-N 0 3 217.356 3.821 10 30 BHEEHN C=CCN[C@H](C)c1oc2ccccc2c1CC ZINC000019875951 187205787 /nfs/dbraw/zinc/20/57/87/187205787.db2.gz MXGVAWIMWDGGMG-LLVKDONJSA-N 0 3 229.323 3.832 10 30 BHEEHN C=CCN[C@H](C)c1ccc(C(C)C)cc1 ZINC000019876020 188173845 /nfs/dbraw/zinc/17/38/45/188173845.db2.gz PECAQEANTZZVKO-GFCCVEGCSA-N 0 3 203.329 3.647 10 30 BHEEHN C=CCN[C@@H](C)c1ccc(C(C)C)cc1 ZINC000019876021 541372135 /nfs/dbraw/zinc/37/21/35/541372135.db2.gz PECAQEANTZZVKO-LBPRGKRZSA-N 0 3 203.329 3.647 10 30 BHEEHN C=CCN[C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000019876031 188004941 /nfs/dbraw/zinc/00/49/41/188004941.db2.gz SVVJMUCQDIQOQM-MRVPVSSYSA-N 0 3 230.138 3.830 10 30 BHEEHN C=CCN[C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000019876032 385153291 /nfs/dbraw/zinc/15/32/91/385153291.db2.gz SVVJMUCQDIQOQM-QMMMGPOBSA-N 0 3 230.138 3.830 10 30 BHEEHN N#Cc1ccccc1CNC1CCCCCCC1 ZINC000020046428 181145286 /nfs/dbraw/zinc/14/52/86/181145286.db2.gz VHPQHEBNXUVSDD-UHFFFAOYSA-N 0 3 242.366 3.761 10 30 BHEEHN C=CCN[C@H](C)c1ccc(OCC(C)C)cc1 ZINC000020084823 259387735 /nfs/dbraw/zinc/38/77/35/259387735.db2.gz UWIWDEBMWDWLFK-CYBMUJFWSA-N 0 3 233.355 3.558 10 30 BHEEHN C=CCN[C@@H](C)c1ccc(OCC(C)C)cc1 ZINC000020084824 259387730 /nfs/dbraw/zinc/38/77/30/259387730.db2.gz UWIWDEBMWDWLFK-ZDUSSCGKSA-N 0 3 233.355 3.558 10 30 BHEEHN C=CC[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12 ZINC000026016969 356666777 /nfs/dbraw/zinc/66/67/77/356666777.db2.gz ZEZKMPQSDDFEQR-ZWKOTPCHSA-N 0 3 247.341 3.707 10 30 BHEEHN CCCN(CC#Cc1ccc(Cl)cc1)CCC ZINC000026803130 169091759 /nfs/dbraw/zinc/09/17/59/169091759.db2.gz JQHCWKBZZGWSEN-UHFFFAOYSA-N 0 3 249.785 3.814 10 30 BHEEHN CCN(CC)CC#Cc1cccc2ccccc12 ZINC000026950620 359725428 /nfs/dbraw/zinc/72/54/28/359725428.db2.gz WTESTJOYRJZHOX-UHFFFAOYSA-N 0 3 237.346 3.533 10 30 BHEEHN Cc1ccc(Cl)cc1NC(=N)c1ccccc1 ZINC000033885122 343262590 /nfs/dbraw/zinc/26/25/90/343262590.db2.gz LTGQGQUOWAAALE-UHFFFAOYSA-N 0 3 244.725 3.685 10 30 BHEEHN CCCN(CCC)[C@@H]1CCCCC[C@@H]1C#N ZINC000037145905 169150893 /nfs/dbraw/zinc/15/08/93/169150893.db2.gz WCBCYALDTQVGQQ-ZIAGYGMSSA-N 0 3 222.376 3.581 10 30 BHEEHN CCCN(CCC)[C@H]1CCCCC[C@@H]1C#N ZINC000037145906 169152795 /nfs/dbraw/zinc/15/27/95/169152795.db2.gz WCBCYALDTQVGQQ-KGLIPLIRSA-N 0 3 222.376 3.581 10 30 BHEEHN CCCN(CCC)[C@@H]1CCCCC[C@H]1C#N ZINC000037145907 169151158 /nfs/dbraw/zinc/15/11/58/169151158.db2.gz WCBCYALDTQVGQQ-UONOGXRCSA-N 0 3 222.376 3.581 10 30 BHEEHN CCCN(CCC)[C@H]1CCCCC[C@H]1C#N ZINC000037145908 169151899 /nfs/dbraw/zinc/15/18/99/169151899.db2.gz WCBCYALDTQVGQQ-KBPBESRZSA-N 0 3 222.376 3.581 10 30 BHEEHN CC[C@H](C)N(CC)[C@@H]1CCCCC[C@@H]1C#N ZINC000037147253 171312316 /nfs/dbraw/zinc/31/23/16/171312316.db2.gz OZXQDAARMUUENE-BFHYXJOUSA-N 0 3 222.376 3.579 10 30 BHEEHN C[C@@H]1CCCN1[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1C#N ZINC000037910811 176110322 /nfs/dbraw/zinc/11/03/22/176110322.db2.gz PBLNWGRNKHSGLB-KBUPBQIOSA-N 0 3 248.414 3.825 10 30 BHEEHN CN(CC1CC1)[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1C#N ZINC000037925554 188114803 /nfs/dbraw/zinc/11/48/03/188114803.db2.gz INWBHBSMZZKMNA-RBSFLKMASA-N 0 3 248.414 3.683 10 30 BHEEHN CN(CC1CC1)[C@@H]1C[C@@H](C(C)(C)C)CC[C@H]1C#N ZINC000037925557 187260685 /nfs/dbraw/zinc/26/06/85/187260685.db2.gz INWBHBSMZZKMNA-SOUVJXGZSA-N 0 3 248.414 3.683 10 30 BHEEHN C=CCNCc1cc(-c2ccccc2)cs1 ZINC000038030679 188354636 /nfs/dbraw/zinc/35/46/36/188354636.db2.gz QVECVRQTNXGNLZ-UHFFFAOYSA-N 0 3 229.348 3.691 10 30 BHEEHN CC[C@@H]1CC[C@H](C#N)[C@H](N(CC(C)C)C2CC2)C1 ZINC000042557058 171046601 /nfs/dbraw/zinc/04/66/01/171046601.db2.gz QZXXWZDBJQPIEW-IIAWOOMASA-N 0 3 248.414 3.825 10 30 BHEEHN CC[C@@H]1CC[C@@H](C#N)[C@H](N(CC(C)C)C2CC2)C1 ZINC000042557061 171027038 /nfs/dbraw/zinc/02/70/38/171027038.db2.gz QZXXWZDBJQPIEW-IJEWVQPXSA-N 0 3 248.414 3.825 10 30 BHEEHN CC(C)C[C@H](C)N(C)[C@@H]1C[C@H](C)CC[C@H]1C#N ZINC000042582573 188120812 /nfs/dbraw/zinc/12/08/12/188120812.db2.gz UZUJZMVBTUHZPC-CBBWQLFWSA-N 0 3 236.403 3.681 10 30 BHEEHN CC[C@@H]1CC[C@H](C#N)[C@H](N(CC2CC2)C(C)C)C1 ZINC000042582943 171047077 /nfs/dbraw/zinc/04/70/77/171047077.db2.gz BXBOHNHIRNUMII-FVQBIDKESA-N 0 3 248.414 3.825 10 30 BHEEHN CC[C@@H]1CC[C@@H](C#N)[C@H](N(CC2CC2)C(C)C)C1 ZINC000042582950 171026661 /nfs/dbraw/zinc/02/66/61/171026661.db2.gz BXBOHNHIRNUMII-VNQPRFMTSA-N 0 3 248.414 3.825 10 30 BHEEHN C[C@H](N(C)[C@@H]1C[C@@H](C)CC[C@@H]1C#N)C(C)(C)C ZINC000042763987 177196658 /nfs/dbraw/zinc/19/66/58/177196658.db2.gz BHQJOOLCJJWANU-IGQOVBAYSA-N 0 3 236.403 3.681 10 30 BHEEHN N#CC(C(=O)C1CCCC1)c1ccccc1Cl ZINC000044268792 181054631 /nfs/dbraw/zinc/05/46/31/181054631.db2.gz BNHDYORLZNGUTO-GFCCVEGCSA-N 0 3 247.725 3.706 10 30 BHEEHN N#CC(C(=O)C1CCCC1)c1ccccc1Cl ZINC000044268795 181062592 /nfs/dbraw/zinc/06/25/92/181062592.db2.gz BNHDYORLZNGUTO-LBPRGKRZSA-N 0 3 247.725 3.706 10 30 BHEEHN CC(C)C[C@@H](C)N(C)Cc1cc(C#N)ccc1F ZINC000045770039 188297469 /nfs/dbraw/zinc/29/74/69/188297469.db2.gz PFEFRWOOHYFYEP-GFCCVEGCSA-N 0 3 248.345 3.564 10 30 BHEEHN CC(C)C[C@H](C)N(C)Cc1ccc(C#N)cc1F ZINC000045770092 188297938 /nfs/dbraw/zinc/29/79/38/188297938.db2.gz TVWFPDSDXMORBG-LBPRGKRZSA-N 0 3 248.345 3.564 10 30 BHEEHN C=C(C)CN[C@@H](C)c1ccc(Cl)s1 ZINC000047943413 384669606 /nfs/dbraw/zinc/66/96/06/384669606.db2.gz BMMCXKPVPMTCET-QMMMGPOBSA-N 0 3 215.749 3.628 10 30 BHEEHN C=C(C)CN[C@H](C)c1ccc(Cl)s1 ZINC000047943415 384667640 /nfs/dbraw/zinc/66/76/40/384667640.db2.gz BMMCXKPVPMTCET-MRVPVSSYSA-N 0 3 215.749 3.628 10 30 BHEEHN N#CC(C(=O)C1CCCCC1)c1ccccc1F ZINC000049671540 181054200 /nfs/dbraw/zinc/05/42/00/181054200.db2.gz VYGZJEXWDRTWGD-CYBMUJFWSA-N 0 3 245.297 3.582 10 30 BHEEHN N#CC(C(=O)C1CCCCC1)c1ccccc1F ZINC000049671541 181062583 /nfs/dbraw/zinc/06/25/83/181062583.db2.gz VYGZJEXWDRTWGD-ZDUSSCGKSA-N 0 3 245.297 3.582 10 30 BHEEHN N#Cc1ccccc1CNCCC1=CCCCC1 ZINC000049825112 181146077 /nfs/dbraw/zinc/14/60/77/181146077.db2.gz ZKQQIQBFHQUYSW-UHFFFAOYSA-N 0 3 240.350 3.538 10 30 BHEEHN C=C(C)CN[C@@H](C)c1cccc(Cl)c1 ZINC000049855296 386657112 /nfs/dbraw/zinc/65/71/12/386657112.db2.gz UUCBZYNUTCMABB-JTQLQIEISA-N 0 3 209.720 3.567 10 30 BHEEHN CCCC1CCN([C@H]2CCCC[C@@H]2C#N)CC1 ZINC000050893791 168608087 /nfs/dbraw/zinc/60/80/87/168608087.db2.gz TXRXUYBUXFTTCH-CABCVRRESA-N 0 3 234.387 3.581 10 30 BHEEHN C[C@@H]1CCN([C@@H]2CCCCC[C@@H]2C#N)[C@H](C)C1 ZINC000051731881 176180807 /nfs/dbraw/zinc/18/08/07/176180807.db2.gz JQJJNDUBORCWAA-KBUPBQIOSA-N 0 3 234.387 3.579 10 30 BHEEHN CC[C@@H]1CC[C@H](C#N)[C@H](N2CC[C@H](C)C[C@@H]2C)C1 ZINC000051731909 171046550 /nfs/dbraw/zinc/04/65/50/171046550.db2.gz XQVPKNYNSMQYBW-AALSBFMBSA-N 0 3 248.414 3.825 10 30 BHEEHN Cc1ccccc1[C@@H](C)NCC#Cc1ccccc1 ZINC000051814324 322851946 /nfs/dbraw/zinc/85/19/46/322851946.db2.gz MEGISAOMQPQEDH-MRXNPFEDSA-N 0 3 249.357 3.697 10 30 BHEEHN Cc1ccccc1[C@H](C)NCC#Cc1ccccc1 ZINC000051814325 384705679 /nfs/dbraw/zinc/70/56/79/384705679.db2.gz MEGISAOMQPQEDH-INIZCTEOSA-N 0 3 249.357 3.697 10 30 BHEEHN CC[C@H](NCC#Cc1ccccc1)c1ccccc1 ZINC000051814443 384899237 /nfs/dbraw/zinc/89/92/37/384899237.db2.gz CZJRUPKFXGFLME-SFHVURJKSA-N 0 3 249.357 3.779 10 30 BHEEHN CC[C@@H](NCC#Cc1ccccc1)c1ccccc1 ZINC000051814444 384900105 /nfs/dbraw/zinc/90/01/05/384900105.db2.gz CZJRUPKFXGFLME-GOSISDBHSA-N 0 3 249.357 3.779 10 30 BHEEHN C(#Cc1ccccc1)CNCCC1=CCCCC1 ZINC000051814450 166225865 /nfs/dbraw/zinc/22/58/65/166225865.db2.gz BFMMMMFCKPSALA-UHFFFAOYSA-N 0 3 239.362 3.518 10 30 BHEEHN C=CCNCCOc1ccc(C(C)(C)CC)cc1 ZINC000053566402 166398568 /nfs/dbraw/zinc/39/85/68/166398568.db2.gz JMRRAVSCCSKWEY-UHFFFAOYSA-N 0 3 247.382 3.529 10 30 BHEEHN C=CCNCCSc1ccc(C(C)(C)C)cc1 ZINC000053619820 166399335 /nfs/dbraw/zinc/39/93/35/166399335.db2.gz KUJOGJSFZZJXSD-UHFFFAOYSA-N 0 3 249.423 3.852 10 30 BHEEHN C=CCNCCSc1ccc2ccccc2c1 ZINC000053621949 166399191 /nfs/dbraw/zinc/39/91/91/166399191.db2.gz YGIXKHWQHAWLIW-UHFFFAOYSA-N 0 3 243.375 3.708 10 30 BHEEHN N#C[C@H]1CCCC[C@H]1NCCC1CCCCC1 ZINC000054825621 344472629 /nfs/dbraw/zinc/47/26/29/344472629.db2.gz PXDSSYFQXAXWOD-HUUCEWRRSA-N 0 3 234.387 3.629 10 30 BHEEHN N#C[C@H]1CCCC[C@@H]1NCCC1CCCCC1 ZINC000054825622 344472519 /nfs/dbraw/zinc/47/25/19/344472519.db2.gz PXDSSYFQXAXWOD-CABCVRRESA-N 0 3 234.387 3.629 10 30 BHEEHN N#C[C@@H]1CCCC[C@H]1NCCC1CCCCC1 ZINC000054825623 344472258 /nfs/dbraw/zinc/47/22/58/344472258.db2.gz PXDSSYFQXAXWOD-LSDHHAIUSA-N 0 3 234.387 3.629 10 30 BHEEHN N#C[C@@H]1CCCC[C@@H]1NCCC1CCCCC1 ZINC000054825624 344472556 /nfs/dbraw/zinc/47/25/56/344472556.db2.gz PXDSSYFQXAXWOD-GJZGRUSLSA-N 0 3 234.387 3.629 10 30 BHEEHN CCC1CCC(CN[C@@H]2CCCC[C@H]2C#N)CC1 ZINC000054825765 168515203 /nfs/dbraw/zinc/51/52/03/168515203.db2.gz JHMYVEAHLCRHBX-SSHXOBKSSA-N 0 3 248.414 3.875 10 30 BHEEHN CCC1CCC(N[C@@H]2CCCC[C@@H]2C#N)CC1 ZINC000054826487 384893365 /nfs/dbraw/zinc/89/33/65/384893365.db2.gz HKPYUZBMDLPJQK-HXSCFSKGSA-N 0 3 234.387 3.627 10 30 BHEEHN CCC1CCC(N[C@H]2CCCC[C@@H]2C#N)CC1 ZINC000054826488 384890880 /nfs/dbraw/zinc/89/08/80/384890880.db2.gz HKPYUZBMDLPJQK-JYVUQVBGSA-N 0 3 234.387 3.627 10 30 BHEEHN CCC1CCC(N[C@@H]2CCCC[C@H]2C#N)CC1 ZINC000054826489 384892298 /nfs/dbraw/zinc/89/22/98/384892298.db2.gz HKPYUZBMDLPJQK-OOJKYFRXSA-N 0 3 234.387 3.627 10 30 BHEEHN CCC1CCC(N[C@H]2CCCC[C@H]2C#N)CC1 ZINC000054826490 168523549 /nfs/dbraw/zinc/52/35/49/168523549.db2.gz HKPYUZBMDLPJQK-SHWKFHJASA-N 0 3 234.387 3.627 10 30 BHEEHN CCCC1CCC(N[C@@H]2CCC[C@@H]2C#N)CC1 ZINC000054827079 322857619 /nfs/dbraw/zinc/85/76/19/322857619.db2.gz JIXIJWFLGDVQBU-HXSCFSKGSA-N 0 3 234.387 3.627 10 30 BHEEHN CCCC1CCC(N[C@H]2CCC[C@@H]2C#N)CC1 ZINC000054827081 384744435 /nfs/dbraw/zinc/74/44/35/384744435.db2.gz JIXIJWFLGDVQBU-JYVUQVBGSA-N 0 3 234.387 3.627 10 30 BHEEHN CCCC1CCC(N[C@@H]2CCC[C@H]2C#N)CC1 ZINC000054827082 384745333 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