smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NCc1ccccc1Cl)c1ccccc1 ZINC000000357586 383858063 /nfs/dbraw/zinc/85/80/63/383858063.db2.gz LOSJSCRCNLVTTA-LBPRGKRZSA-N 0 1 245.753 4.191 50 0 BIAAMN C[C@@H](NCc1ccccc1Cl)c1ccccc1 ZINC000000357587 342684672 /nfs/dbraw/zinc/68/46/72/342684672.db2.gz LOSJSCRCNLVTTA-GFCCVEGCSA-N 0 1 245.753 4.191 50 0 BIAAMN Cc1ccc2nc(-c3ccccc3Cl)[nH]c2c1 ZINC000000513957 187925310 /nfs/dbraw/zinc/92/53/10/187925310.db2.gz YYLKUPJJPUHTSI-UHFFFAOYSA-N 0 1 242.709 4.192 50 0 BIAAMN CC1=NC2(Cc3ccccc31)CCCCCC2 ZINC000001024352 168132700 /nfs/dbraw/zinc/13/27/00/168132700.db2.gz SCPQSEUKSNMINR-UHFFFAOYSA-N 0 1 227.351 4.145 50 0 BIAAMN Cc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000001508901 178336972 /nfs/dbraw/zinc/33/69/72/178336972.db2.gz BEBJOHXTHXVKKG-UHFFFAOYSA-N 0 1 242.709 4.192 50 0 BIAAMN Cc1nc(C)c(-c2cc(Cl)cc(Cl)c2)[nH]1 ZINC000001742759 384451468 /nfs/dbraw/zinc/45/14/68/384451468.db2.gz XCZLLRSEQUZOAF-UHFFFAOYSA-N 0 1 241.121 4.000 50 0 BIAAMN Cc1ccccc1-c1cc(-c2ccccc2)n[nH]1 ZINC000003848302 179235108 /nfs/dbraw/zinc/23/51/08/179235108.db2.gz MBKXKNYVDJIIGU-UHFFFAOYSA-N 0 1 234.302 4.052 50 0 BIAAMN C(=Cc1ccccc1)c1cc(-c2ccccc2)[nH]n1 ZINC000004005640 166226722 /nfs/dbraw/zinc/22/67/22/166226722.db2.gz AYIXOEBJAWFCQC-VAWYXSNFSA-N 0 1 246.313 4.247 50 0 BIAAMN Cc1ccc2nc([C@H]3CC=C(C)CC3)[nH]c2c1 ZINC000004009958 168121126 /nfs/dbraw/zinc/12/11/26/168121126.db2.gz DJYWRHIJUIVDQX-LBPRGKRZSA-N 0 1 226.323 4.085 50 0 BIAAMN Cc1ccc2nc([C@@H]3CC=C(C)CC3)[nH]c2c1 ZINC000004009959 168119414 /nfs/dbraw/zinc/11/94/14/168119414.db2.gz DJYWRHIJUIVDQX-GFCCVEGCSA-N 0 1 226.323 4.085 50 0 BIAAMN C[C@H](NCc1ccccc1)c1ccccc1Cl ZINC000004240682 136208058 /nfs/dbraw/zinc/20/80/58/136208058.db2.gz XVZGYZCGLRIDQA-LBPRGKRZSA-N 0 1 245.753 4.191 50 0 BIAAMN C[C@@H](NCc1ccccc1)c1ccccc1Cl ZINC000004240683 136208056 /nfs/dbraw/zinc/20/80/56/136208056.db2.gz XVZGYZCGLRIDQA-GFCCVEGCSA-N 0 1 245.753 4.191 50 0 BIAAMN CC(C)=CCC/C(C)=C\CNCc1ccco1 ZINC000005031156 527392980 /nfs/dbraw/zinc/39/29/80/527392980.db2.gz XMTILSZPRSYDMD-ZROIWOOFSA-N 0 1 233.355 4.062 50 0 BIAAMN Cc1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1 ZINC000005322628 384108993 /nfs/dbraw/zinc/10/89/93/384108993.db2.gz VOKPSQHLZIPXKB-UHFFFAOYSA-N 0 1 242.709 4.192 50 0 BIAAMN Cc1ccc2nc(-c3cccc(Cl)c3)[nH]c2c1 ZINC000005387311 384112916 /nfs/dbraw/zinc/11/29/16/384112916.db2.gz MSUKFERSNAUONG-UHFFFAOYSA-N 0 1 242.709 4.192 50 0 BIAAMN Clc1ccc2nc(C3CCCCC3)[nH]c2c1 ZINC000005635272 353564591 /nfs/dbraw/zinc/56/45/91/353564591.db2.gz UKHBTBNWIXGYOW-UHFFFAOYSA-N 0 1 234.730 4.264 50 0 BIAAMN c1ccc(-c2nc3ccc4ccccc4c3[nH]2)cc1 ZINC000005888601 183383227 /nfs/dbraw/zinc/38/32/27/183383227.db2.gz FRVKSWQZQPSSJX-UHFFFAOYSA-N 0 1 244.297 4.383 50 0 BIAAMN Cc1cc(Nc2ccccc2)c2ccccc2n1 ZINC000006645858 178192886 /nfs/dbraw/zinc/19/28/86/178192886.db2.gz BCRJMTYTLWCQKO-UHFFFAOYSA-N 0 1 234.302 4.287 50 0 BIAAMN Fc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000021005473 343002294 /nfs/dbraw/zinc/00/22/94/343002294.db2.gz NLZSFSBKUPVQAA-UHFFFAOYSA-N 0 1 246.672 4.022 50 0 BIAAMN Fc1ccccc1-c1nc2ccc(Cl)cc2[nH]1 ZINC000026440466 181009643 /nfs/dbraw/zinc/00/96/43/181009643.db2.gz STQRCABNQRWHAF-UHFFFAOYSA-N 0 1 246.672 4.022 50 0 BIAAMN Fc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 ZINC000026440531 343105094 /nfs/dbraw/zinc/10/50/94/343105094.db2.gz DBSRTCNSHMMETR-UHFFFAOYSA-N 0 1 246.672 4.022 50 0 BIAAMN Cc1ccc2nc(C=Cc3ccccc3)[nH]c2c1 ZINC000035445099 387135631 /nfs/dbraw/zinc/13/56/31/387135631.db2.gz KGOSFVPDSCMHNT-CSKARUKUSA-N 0 1 234.302 4.042 50 0 BIAAMN CC(=Cc1ccco1)c1nc2ccc(C)cc2[nH]1 ZINC000055118814 191000069 /nfs/dbraw/zinc/00/00/69/191000069.db2.gz DQPPQLYOYIRECB-PKNBQFBNSA-N 0 1 238.290 4.025 50 0 BIAAMN Cc1ccsc1-c1nc[nH]c1-c1ccccc1 ZINC000065528538 385323104 /nfs/dbraw/zinc/32/31/04/385323104.db2.gz QEIZVEGGYNULFZ-UHFFFAOYSA-N 0 1 240.331 4.114 50 0 BIAAMN Cc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 ZINC000070238370 178997108 /nfs/dbraw/zinc/99/71/08/178997108.db2.gz AUJQCVRZIYXDMY-UHFFFAOYSA-N 0 1 242.709 4.192 50 0 BIAAMN C[C@@H](c1cccs1)N(C)Cc1ccsc1 ZINC000157862455 176033554 /nfs/dbraw/zinc/03/35/54/176033554.db2.gz FDQVUVVLIPOHMF-JTQLQIEISA-N 0 1 237.393 4.003 50 0 BIAAMN C[C@@H](c1cccs1)[N@@H+](C)Cc1ccsc1 ZINC000157862455 176033553 /nfs/dbraw/zinc/03/35/53/176033553.db2.gz FDQVUVVLIPOHMF-JTQLQIEISA-N 0 1 237.393 4.003 50 0 BIAAMN C[C@H](c1cccs1)N(C)Cc1ccsc1 ZINC000157862626 177049451 /nfs/dbraw/zinc/04/94/51/177049451.db2.gz FDQVUVVLIPOHMF-SNVBAGLBSA-N 0 1 237.393 4.003 50 0 BIAAMN C[C@H](c1cccs1)[N@@H+](C)Cc1ccsc1 ZINC000157862626 177049450 /nfs/dbraw/zinc/04/94/50/177049450.db2.gz FDQVUVVLIPOHMF-SNVBAGLBSA-N 0 1 237.393 4.003 50 0 BIAAMN CC(C)C(C(C)C)[S@@](=N)c1ccccc1 ZINC000585145537 345826390 /nfs/dbraw/zinc/82/63/90/345826390.db2.gz CFSBVIZGJJTRQQ-HNNXBMFYSA-N 0 1 223.385 4.107 50 0 BIAAMN CC(C)C(C(C)C)[S@](=N)c1ccccc1 ZINC000585145538 345824622 /nfs/dbraw/zinc/82/46/22/345824622.db2.gz CFSBVIZGJJTRQQ-OAHLLOKOSA-N 0 1 223.385 4.107 50 0 BIAAMN