smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]/N=C/C(Cl)=C/c1ccccc1 159915 342929726 /nfs/dbraw/zinc/92/97/26/342929726.db2.gz PJQVZKMPNJAPOM-STGKXFFCSA-N -1 3 181.622 2.726 40 30 AFEBHM Cc1c(C)c(C)c2c(c1C)C/C2=N/[O-] 17014899 343045609 /nfs/dbraw/zinc/04/56/09/343045609.db2.gz NWACZYDHOBNPSN-QBFSEMIESA-N -1 3 189.258 2.655 40 30 AFEBHM C/C(=N\CC1CC1)c1ccccc1[O-] 5177812 166054276 /nfs/dbraw/zinc/05/42/76/166054276.db2.gz UDOJKMLYRLAUPE-UKTHLTGXSA-N -1 3 189.258 2.611 40 30 AFEBHM C/N=C\c1c([O-])ccc2ccccc12 12495130 166071363 /nfs/dbraw/zinc/07/13/63/166071363.db2.gz YLXTWYXVORBYHH-JYRVWZFOSA-N -1 3 185.226 2.594 40 30 AFEBHM C/N=C/c1c([O-])ccc2ccccc12 100361177 166073076 /nfs/dbraw/zinc/07/30/76/166073076.db2.gz YLXTWYXVORBYHH-MDWZMJQESA-N -1 3 185.226 2.594 40 30 AFEBHM C=CCc1ccc2cccnc2c1[O-] 5260692 166208094 /nfs/dbraw/zinc/20/80/94/166208094.db2.gz QDPZZFJBSANDES-UHFFFAOYSA-N -1 3 185.226 2.669 40 30 AFEBHM CC(C)(C)/C(=N\[O-])c1ccccc1 104074386 166342897 /nfs/dbraw/zinc/34/28/97/166342897.db2.gz JYIYPKOJFKMEKS-BENRWUELSA-N -1 3 177.247 2.911 40 30 AFEBHM CC(C)(C)/C(=N/[O-])c1ccccc1 17379586 166343920 /nfs/dbraw/zinc/34/39/20/166343920.db2.gz JYIYPKOJFKMEKS-ZRDIBKRKSA-N -1 3 177.247 2.911 40 30 AFEBHM CC(C)(C)c1ccc(C#N)c([O-])c1 85223565 166383142 /nfs/dbraw/zinc/38/31/42/166383142.db2.gz QTLNIYPZXDQTKS-UHFFFAOYSA-N -1 3 175.231 2.561 40 30 AFEBHM CC(C)(C)c1ccc([O-])c(C#N)c1 71452789 166383164 /nfs/dbraw/zinc/38/31/64/166383164.db2.gz RGRPVGNAQOHYFX-UHFFFAOYSA-N -1 3 175.231 2.561 40 30 AFEBHM [O-]/N=C/c1cc(Cl)cc(Cl)c1 111622 169314107 /nfs/dbraw/zinc/31/41/07/169314107.db2.gz AVZFLLLFEIZFGB-ONNFQVAWSA-N -1 3 190.029 2.802 40 30 in-vitro AFEBHM [O-]/N=C1/CCc2c1ccc1ccccc21 104262687 169314402 /nfs/dbraw/zinc/31/44/02/169314402.db2.gz KFJADDAPVIBYDU-YPKPFQOOSA-N -1 3 197.237 2.964 40 30 AFEBHM [O-]/N=C1/CCCCc2ccccc21 13152232 169314444 /nfs/dbraw/zinc/31/44/44/169314444.db2.gz ADICYZCHPFSRFC-QXMHVHEDSA-N -1 3 175.231 2.591 40 30 AFEBHM [O-]/N=C/c1cccc2ccccc12 4705956 169314577 /nfs/dbraw/zinc/31/45/77/169314577.db2.gz FCTGROAUXINHMH-XYOKQWHBSA-N -1 3 171.199 2.648 40 30 AFEBHM [O-]/N=C1\CCc2c1ccc1ccccc21 17836108 169314960 /nfs/dbraw/zinc/31/49/60/169314960.db2.gz KFJADDAPVIBYDU-BUHFOSPRSA-N -1 3 197.237 2.964 40 30 AFEBHM [O-]/N=C\c1cccc2ccccc12 100468421 169315127 /nfs/dbraw/zinc/31/51/27/169315127.db2.gz FCTGROAUXINHMH-WQLSENKSSA-N -1 3 171.199 2.648 40 30 AFEBHM [O-]/N=C\c1ccc(-c2ccccc2)o1 100498938 169315302 /nfs/dbraw/zinc/31/53/02/169315302.db2.gz GLCZLSZSLPOQPJ-WQLSENKSSA-N -1 3 187.198 2.755 40 30 AFEBHM [O-]/N=C\c1cc(Cl)cc(Cl)c1 100468257 169315565 /nfs/dbraw/zinc/31/55/65/169315565.db2.gz AVZFLLLFEIZFGB-WMZJFQQLSA-N -1 3 190.029 2.802 40 30 AFEBHM O=C1CCC([O-])=C1C1CCCCC1 100040577 169369509 /nfs/dbraw/zinc/36/95/09/169369509.db2.gz JBLWIYNUTXUXIZ-UHFFFAOYSA-N -1 3 180.247 2.742 40 30 AFEBHM [O-]N=Cc1ccc2ccccc2c1 252370141 169441727 /nfs/dbraw/zinc/44/17/27/169441727.db2.gz VJSUSMMBIMGSHW-UHFFFAOYSA-N -1 3 171.199 2.648 40 30 AFEBHM N#CC(=S)[N-]c1cccc(Cl)c1 6511609 171020437 /nfs/dbraw/zinc/02/04/37/171020437.db2.gz QUILNKKTILOYNC-UHFFFAOYSA-N -1 3 196.662 2.603 40 30 AFEBHM N#CC=C([O-])c1cc(F)ccc1Cl 16159897 171030288 /nfs/dbraw/zinc/03/02/88/171030288.db2.gz JOERVLKBXVTRHK-UHFFFAOYSA-N -1 3 197.596 2.575 40 30 in-vitro AFEBHM N#CC=C([O-])c1ccc(F)cc1Cl 16159896 171030496 /nfs/dbraw/zinc/03/04/96/171030496.db2.gz MIOTWPYHVPCPKT-UHFFFAOYSA-N -1 3 197.596 2.575 40 30 AFEBHM O=C1C=Cc2ccc([O-])c3cccc1c23 16431487 171030621 /nfs/dbraw/zinc/03/06/21/171030621.db2.gz RTFXINFACWRPDI-UHFFFAOYSA-N -1 3 196.205 2.755 40 30 AFEBHM O=C1C=Cc2cccc3ccc([O-])c1c23 1670914 171207621 /nfs/dbraw/zinc/20/76/21/171207621.db2.gz HOVGVQXNLIMLNN-UHFFFAOYSA-N -1 3 196.205 2.755 40 30 AFEBHM Cc1ccc2ccc(C#N)cc2c1[O-] 1716649 342961752 /nfs/dbraw/zinc/96/17/52/342961752.db2.gz FHIDSPSABMJTHY-UHFFFAOYSA-N -1 3 183.210 2.726 40 30 AFEBHM CCC/C(=N\[O-])c1ccc(C)cc1O 16611446 343044136 /nfs/dbraw/zinc/04/41/36/343044136.db2.gz LICXKQAKVVQFLB-ZRDIBKRKSA-N -1 3 193.246 2.679 40 30 AFEBHM CCCC/N=C/c1ccccc1[O-] 16929739 343044620 /nfs/dbraw/zinc/04/46/20/343044620.db2.gz GLBOKVQFOAWGML-FMIVXFBMSA-N -1 3 177.247 2.611 40 30 AFEBHM Cc1c(C)c(C)c2c(c1C)C/C2=N\[O-] 104073442 343728505 /nfs/dbraw/zinc/72/85/05/343728505.db2.gz NWACZYDHOBNPSN-ACCUITESSA-N -1 3 189.258 2.655 40 30 AFEBHM CCC/N=C(\C)c1ccccc1[O-] 104169965 343729623 /nfs/dbraw/zinc/72/96/23/343729623.db2.gz YVFXJXHNKBAXQW-FMIVXFBMSA-N -1 3 177.247 2.611 40 30 AFEBHM CCOc1ccc(/C=N/[O-])cc1Cl 140677675 344000949 /nfs/dbraw/zinc/00/09/49/344000949.db2.gz RMBWZHVQEJRCLS-IZZDOVSWSA-N -1 3 199.637 2.547 40 30 AFEBHM C=C(C)c1ccc(C)c([O-])c1C#N 230508419 344637211 /nfs/dbraw/zinc/63/72/11/344637211.db2.gz RPOHYVPZGACNDF-UHFFFAOYSA-N -1 3 173.215 2.605 40 30 AFEBHM [O-]c1ccc(/C=N/c2cccnc2)cc1 431853 351280271 /nfs/dbraw/zinc/28/02/71/351280271.db2.gz HUTAHNQWKMSIDM-RIYZIHGNSA-N -1 3 198.225 2.538 40 30 AFEBHM CC(C)/C(=N/[O-])c1ccccc1 12341215 351363647 /nfs/dbraw/zinc/36/36/47/351363647.db2.gz XGGRPWHGTGIDPM-KHPPLWFESA-N -1 3 163.220 2.521 40 30 AFEBHM [O-]c1ccc(/N=C\c2ccccn2)cc1 12495627 351366470 /nfs/dbraw/zinc/36/64/70/351366470.db2.gz PSDWBAGYSGABTO-ZROIWOOFSA-N -1 3 198.225 2.538 40 30 AFEBHM [O-]c1ccccc1/C=N/c1cccnc1 16932165 351379722 /nfs/dbraw/zinc/37/97/22/351379722.db2.gz RJMOGSGZQSAJDH-RIYZIHGNSA-N -1 3 198.225 2.538 40 30 AFEBHM [O-]c1ccccc1/C=N\c1ccccn1 96298826 351679574 /nfs/dbraw/zinc/67/95/74/351679574.db2.gz DYOIUODXXXAPDU-ZROIWOOFSA-N -1 3 198.225 2.538 40 30 AFEBHM [O-]c1ccc(/N=C/c2ccco2)cc1 100056988 351688763 /nfs/dbraw/zinc/68/87/63/351688763.db2.gz OQKBHMCXTJSDLH-XYOKQWHBSA-N -1 3 187.198 2.736 40 30 AFEBHM [O-]c1ccccc1/C=N\c1cccnc1 101538723 351705347 /nfs/dbraw/zinc/70/53/47/351705347.db2.gz RJMOGSGZQSAJDH-ZSOIEALJSA-N -1 3 198.225 2.538 40 30 AFEBHM CCOc1ccc(/C=N\[O-])cc1Cl 107731502 351720085 /nfs/dbraw/zinc/72/00/85/351720085.db2.gz RMBWZHVQEJRCLS-WDZFZDKYSA-N -1 3 199.637 2.547 40 30 AFEBHM CC(=O)c1cc(N=[N+]=[N-])ccc1[O-] 225782385 351799733 /nfs/dbraw/zinc/79/97/33/351799733.db2.gz KAGPMGRBQNDVOO-UHFFFAOYSA-N -1 3 177.163 2.537 40 30 AFEBHM CC(=N[O-])c1ccc(Cl)cc1 252402136 351837927 /nfs/dbraw/zinc/83/79/27/351837927.db2.gz KAXTWDXRCMICEQ-UHFFFAOYSA-N -1 3 169.611 2.538 40 30 AFEBHM C/C(=N\[O-])c1cc(Cl)c(C)cc1O 306803438 1224273180 /nfs/dbraw/zinc/27/31/80/1224273180.db2.gz VUOCMVOURMNIFD-IZZDOVSWSA-N -1 3 199.637 2.552 40 30 AFEBHM C/C(=N\O)c1cc(Cl)c(C)cc1[O-] 306803438 1224273182 /nfs/dbraw/zinc/27/31/82/1224273182.db2.gz VUOCMVOURMNIFD-IZZDOVSWSA-N -1 3 199.637 2.552 40 30 AFEBHM