smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(=N/C1CC1)\c1ccc(-c2ccccc2)cc1 ZINC000001025351 166230011 /nfs/dbraw/zinc/23/00/11/166230011.db2.gz SMDQGQUZFQVVHK-SFQUDFHCSA-N 0 3 221.303 3.935 50 30 BHEAHN CN(C)/C=N/c1ccc(Cl)c2ccccc12 ZINC000001673985 350622778 /nfs/dbraw/zinc/62/27/78/350622778.db2.gz FYWUXPSFCFWSTP-OQLLNIDSSA-N 0 3 232.714 3.715 50 30 BHEAHN C=CC[C@@H](C#Cc1ccc(C)cc1)N(CC)CC ZINC000002288888 411488824 /nfs/dbraw/zinc/48/88/24/411488824.db2.gz ONPRFAGFWVXEOK-KRWDZBQOSA-N 0 3 241.378 3.633 50 30 BHEAHN C=CC[C@H](C#Cc1ccc(C)cc1)N(CC)CC ZINC000002288889 368941550 /nfs/dbraw/zinc/94/15/50/368941550.db2.gz ONPRFAGFWVXEOK-QGZVFWFLSA-N 0 3 241.378 3.633 50 30 BHEAHN C(=C/c1ccccc1)\C=N\n1cnc2ccccc21 ZINC000002310170 369090523 /nfs/dbraw/zinc/09/05/23/369090523.db2.gz XNPJGSGOAUDXHX-PXYULHTISA-N 0 3 247.301 3.584 50 30 BHEAHN C=CCOP(OCC=C)N(C(C)C)C(C)C ZINC000002559000 384233181 /nfs/dbraw/zinc/23/31/81/384233181.db2.gz QBLCHHSGJTUNSJ-UHFFFAOYSA-N 0 3 245.303 3.737 50 30 BHEAHN C=C(C)CN(CC)Cc1ccc(Cl)cc1 ZINC000004551305 342890975 /nfs/dbraw/zinc/89/09/75/342890975.db2.gz DFKNBVBGJFYSKG-UHFFFAOYSA-N 0 3 223.747 3.738 50 30 BHEAHN C=CCOc1ccccc1CN1CCCC[C@H]1C ZINC000004988083 386794603 /nfs/dbraw/zinc/79/46/03/386794603.db2.gz SSCVMDGWZQUQIC-CQSZACIVSA-N 0 3 245.366 3.626 50 30 BHEAHN C=CCOc1ccccc1CN1CCCC[C@@H]1C ZINC000004988087 386794003 /nfs/dbraw/zinc/79/40/03/386794003.db2.gz SSCVMDGWZQUQIC-AWEZNQCLSA-N 0 3 245.366 3.626 50 30 BHEAHN C=CCOc1ccccc1CN1CCCCCC1 ZINC000004988266 187874230 /nfs/dbraw/zinc/87/42/30/187874230.db2.gz GSGIRZULBJBGNW-UHFFFAOYSA-N 0 3 245.366 3.627 50 30 BHEAHN C=CCN(Cc1ccccc1)Cc1ccccc1 ZINC000005382758 166346948 /nfs/dbraw/zinc/34/69/48/166346948.db2.gz NJPRBZWNEQXSAI-UHFFFAOYSA-N 0 3 237.346 3.875 50 30 BHEAHN C=CCNCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000006730578 386831898 /nfs/dbraw/zinc/83/18/98/386831898.db2.gz RDWMUGWKWTUJEB-UHFFFAOYSA-N 0 3 247.725 3.876 50 30 BHEAHN C=CCNCc1c(OCC)ccc2ccccc21 ZINC000006746219 355366398 /nfs/dbraw/zinc/36/63/98/355366398.db2.gz PPZPOVBEFCBJOW-UHFFFAOYSA-N 0 3 241.334 3.514 50 30 BHEAHN C=CCNCc1ccc(-c2ccccc2)cc1 ZINC000006855891 386831263 /nfs/dbraw/zinc/83/12/63/386831263.db2.gz XMLLZGUWNNGOTR-UHFFFAOYSA-N 0 3 223.319 3.629 50 30 BHEAHN C=CCNCc1ccc(-c2cccc(Cl)c2)o1 ZINC000006855910 355367209 /nfs/dbraw/zinc/36/72/09/355367209.db2.gz VYVMDTQMGYCILU-UHFFFAOYSA-N 0 3 247.725 3.876 50 30 BHEAHN CCCCN=C1CCCc2ccccc2N1 ZINC000007029938 346656641 /nfs/dbraw/zinc/65/66/41/346656641.db2.gz SXAYFCFDXKGTLL-UHFFFAOYSA-N 0 3 216.328 3.633 50 30 BHEAHN C=CCNC(c1ccccc1)c1ccccc1 ZINC000008038436 166396576 /nfs/dbraw/zinc/39/65/76/166396576.db2.gz OVWBAEUEEMZVSZ-UHFFFAOYSA-N 0 3 223.319 3.552 50 30 BHEAHN C/C(=N/c1ccccc1)Nc1ccccc1 ZINC000013776727 187251359 /nfs/dbraw/zinc/25/13/59/187251359.db2.gz CLWIJUQLAFJNOF-UHFFFAOYSA-N 0 3 210.280 3.849 50 30 BHEAHN C(=N/C1CCCCC1)\c1c[nH]c2ccccc12 ZINC000014808501 166229708 /nfs/dbraw/zinc/22/97/08/166229708.db2.gz IXWDHVDQGBWHON-MHWRWJLKSA-N 0 3 226.323 3.920 50 30 BHEAHN C=CC[C@@H](NCCc1ccccc1)c1ccco1 ZINC000019735217 534321544 /nfs/dbraw/zinc/32/15/44/534321544.db2.gz DENSQFIUVKVMOD-OAHLLOKOSA-N 0 3 241.334 3.729 50 30 BHEAHN C=CC[C@H](NCCc1ccccc1)c1ccco1 ZINC000019735218 134154985 /nfs/dbraw/zinc/15/49/85/134154985.db2.gz DENSQFIUVKVMOD-HNNXBMFYSA-N 0 3 241.334 3.729 50 30 BHEAHN C=CCNCc1ccc(-c2ccccc2Cl)o1 ZINC000020876036 386806221 /nfs/dbraw/zinc/80/62/21/386806221.db2.gz SDBPVEUJHLSZAZ-UHFFFAOYSA-N 0 3 247.725 3.876 50 30 BHEAHN C=C(C)CN(CC)C/C=C/c1ccccc1OC ZINC000023281795 387017108 /nfs/dbraw/zinc/01/71/08/387017108.db2.gz AQUNDZDCRLWAJT-CSKARUKUSA-N 0 3 245.366 3.606 50 30 BHEAHN C[C@@H](Cc1ccccc1)/N=C/c1ccccc1 ZINC000032168990 343230554 /nfs/dbraw/zinc/23/05/54/343230554.db2.gz SOYOBNJMIDEWDC-DLRWLJPMSA-N 0 3 223.319 3.737 50 30 BHEAHN C[C@H](Cc1ccccc1)/N=C/c1ccccc1 ZINC000032168993 343230683 /nfs/dbraw/zinc/23/06/83/343230683.db2.gz SOYOBNJMIDEWDC-INQVIGDZSA-N 0 3 223.319 3.737 50 30 BHEAHN CN=C(Nc1cc(C)ccc1C)c1ccccc1 ZINC000033502659 172956749 /nfs/dbraw/zinc/95/67/49/172956749.db2.gz YKOHNLLVZCHHES-UHFFFAOYSA-N 0 3 238.334 3.601 50 30 BHEAHN C=C(C)CN(CC)Cc1ccc(Cl)s1 ZINC000048343593 188152465 /nfs/dbraw/zinc/15/24/65/188152465.db2.gz RHTADUKNFVVSIB-UHFFFAOYSA-N 0 3 229.776 3.800 50 30 BHEAHN CN(CCCC#N)Cc1csc2ccccc12 ZINC000051853499 386032754 /nfs/dbraw/zinc/03/27/54/386032754.db2.gz MDJKRVBUWKXVEZ-UHFFFAOYSA-N 0 3 244.363 3.637 50 30 BHEAHN C#CC(C)(C)NCc1c(C)c(C)c(C)c(C)c1C ZINC000063591315 166113407 /nfs/dbraw/zinc/11/34/07/166113407.db2.gz UPILMCXNNDRKCM-UHFFFAOYSA-N 0 3 243.394 3.730 50 30 BHEAHN CC(C)(C#N)CCN1CCC[C@@H]1c1cccs1 ZINC000071922471 384278183 /nfs/dbraw/zinc/27/81/83/384278183.db2.gz NIJGJALLISSJCP-GFCCVEGCSA-N 0 3 248.395 3.825 50 30 BHEAHN CC(C)(C#N)CCN1CCC[C@H]1c1cccs1 ZINC000071922472 384807030 /nfs/dbraw/zinc/80/70/30/384807030.db2.gz NIJGJALLISSJCP-LBPRGKRZSA-N 0 3 248.395 3.825 50 30 BHEAHN C[C@@H]1CCN(CCCCC#N)[C@H](c2ccco2)C1 ZINC000076184605 176168445 /nfs/dbraw/zinc/16/84/45/176168445.db2.gz PGNDDXXMKVKLAB-KGLIPLIRSA-N 0 3 246.354 3.746 50 30 BHEAHN C[C@H]1CCN(CCCCC#N)[C@H](c2ccco2)C1 ZINC000076184606 384698156 /nfs/dbraw/zinc/69/81/56/384698156.db2.gz PGNDDXXMKVKLAB-KBPBESRZSA-N 0 3 246.354 3.746 50 30 BHEAHN CC(C)/C=N/C12CC3CC(CC(C3)C1)C2 ZINC000085879246 385874193 /nfs/dbraw/zinc/87/41/93/385874193.db2.gz ULSVZGQNOMGJCQ-OQLLNIDSSA-N 0 3 205.345 3.682 50 30 BHEAHN C(=N\C1CCCCC1)\c1c[nH]c2ccccc12 ZINC000095548734 166229436 /nfs/dbraw/zinc/22/94/36/166229436.db2.gz IXWDHVDQGBWHON-YBEGLDIGSA-N 0 3 226.323 3.920 50 30 BHEAHN C#CCN(C)[C@@H](C)c1ccc(C2CCCC2)cc1 ZINC000095851600 386550046 /nfs/dbraw/zinc/55/00/46/386550046.db2.gz XTDOGFQXAAXMAB-AWEZNQCLSA-N 0 3 241.378 3.970 50 30 BHEAHN C#CCN(C)[C@H](C)c1ccc(C2CCCC2)cc1 ZINC000095851601 166160209 /nfs/dbraw/zinc/16/02/09/166160209.db2.gz XTDOGFQXAAXMAB-CQSZACIVSA-N 0 3 241.378 3.970 50 30 BHEAHN CCCCCCCCNc1ccncc1 ZINC000100005449 384606993 /nfs/dbraw/zinc/60/69/93/384606993.db2.gz RHDWCSIBVZKRRU-UHFFFAOYSA-N 0 3 206.333 3.854 50 30 BHEAHN CCCCCCCNCc1ccccc1F ZINC000100027323 520058492 /nfs/dbraw/zinc/05/84/92/520058492.db2.gz ZISUBIHUNVLLBH-UHFFFAOYSA-N 0 3 223.335 3.886 50 30 BHEAHN CCCCCCCCNCc1ccco1 ZINC000100029452 520037250 /nfs/dbraw/zinc/03/72/50/520037250.db2.gz CMRZFOAOUUOHLY-UHFFFAOYSA-N 0 3 209.333 3.730 50 30 BHEAHN CCCCCCCCCC[C@@H]1COC[C@@H](C)N1 ZINC000100217669 520026052 /nfs/dbraw/zinc/02/60/52/520026052.db2.gz CUFOZPDPAQJDTM-HUUCEWRRSA-N 0 3 241.419 3.894 50 30 BHEAHN CCCCCCCCCC[C@H]1COC[C@@H](C)N1 ZINC000100217671 520026215 /nfs/dbraw/zinc/02/62/15/520026215.db2.gz CUFOZPDPAQJDTM-CABCVRRESA-N 0 3 241.419 3.894 50 30 BHEAHN CCCCCCCCCC[C@@H]1COC[C@H](C)N1 ZINC000100217674 520024899 /nfs/dbraw/zinc/02/48/99/520024899.db2.gz CUFOZPDPAQJDTM-LSDHHAIUSA-N 0 3 241.419 3.894 50 30 BHEAHN CCCCCCCCCC[C@H]1COC[C@H](C)N1 ZINC000100217675 168650158 /nfs/dbraw/zinc/65/01/58/168650158.db2.gz CUFOZPDPAQJDTM-GJZGRUSLSA-N 0 3 241.419 3.894 50 30 BHEAHN CCCCCCCCCCSC1=NCCN1 ZINC000100560938 520024017 /nfs/dbraw/zinc/02/40/17/520024017.db2.gz CHSDMTMIOQSVJL-UHFFFAOYSA-N 0 3 242.432 3.820 50 30 BHEAHN CCCCCCCCNCc1ccccn1 ZINC000101759770 384688364 /nfs/dbraw/zinc/68/83/64/384688364.db2.gz RPHOHIVITQPVKC-UHFFFAOYSA-N 0 3 220.360 3.532 50 30 BHEAHN CCCCCCCNCc1ccc(C)o1 ZINC000105807310 520057104 /nfs/dbraw/zinc/05/71/04/520057104.db2.gz VHSBTILOYFZCQO-UHFFFAOYSA-N 0 3 209.333 3.648 50 30 BHEAHN C[C@H]1CCN(CCCCC#N)[C@@H](c2ccco2)C1 ZINC000110642777 388647993 /nfs/dbraw/zinc/64/79/93/388647993.db2.gz PGNDDXXMKVKLAB-UONOGXRCSA-N 0 3 246.354 3.746 50 30 BHEAHN C[C@@H]1CCN(CCCCC#N)[C@@H](c2ccco2)C1 ZINC000110642780 176168280 /nfs/dbraw/zinc/16/82/80/176168280.db2.gz PGNDDXXMKVKLAB-ZIAGYGMSSA-N 0 3 246.354 3.746 50 30 BHEAHN C#CCCCCN[C@@H](C)c1ccccc1Cl ZINC000130782009 188048601 /nfs/dbraw/zinc/04/86/01/188048601.db2.gz CAWSFHBBNCDWIX-LBPRGKRZSA-N 0 3 235.758 3.794 50 30 BHEAHN C#CCCCCN[C@H](C)c1ccccc1Cl ZINC000130782206 386199623 /nfs/dbraw/zinc/19/96/23/386199623.db2.gz CAWSFHBBNCDWIX-GFCCVEGCSA-N 0 3 235.758 3.794 50 30 BHEAHN C=CCN[C@@H](C)c1ccc(-c2ccncc2)cc1 ZINC000180896554 134331885 /nfs/dbraw/zinc/33/18/85/134331885.db2.gz DBMGUOPENLSEHB-ZDUSSCGKSA-N 0 3 238.334 3.585 50 30 BHEAHN C=CCN[C@H](C)c1ccc(-c2ccncc2)cc1 ZINC000180896573 134332021 /nfs/dbraw/zinc/33/20/21/134332021.db2.gz DBMGUOPENLSEHB-CYBMUJFWSA-N 0 3 238.334 3.585 50 30 BHEAHN Cc1c2ccccc2oc1[C@H](C)NCCCC#N ZINC000184088134 386142314 /nfs/dbraw/zinc/14/23/14/386142314.db2.gz OOEPOQWIDVCZLD-LBPRGKRZSA-N 0 3 242.322 3.696 50 30 BHEAHN CC(C)=CCC[C@@H](C)CC=Nn1c(C)nnc1C ZINC000254843082 388377791 /nfs/dbraw/zinc/37/77/91/388377791.db2.gz XEZFPJOMCZUVPP-GFCCVEGCSA-N 0 3 248.374 3.501 50 30 BHEAHN CC(C)=CCC[C@H](C)CC=Nn1c(C)nnc1C ZINC000254843083 388377929 /nfs/dbraw/zinc/37/79/29/388377929.db2.gz XEZFPJOMCZUVPP-LBPRGKRZSA-N 0 3 248.374 3.501 50 30 BHEAHN