smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N=C(O)N[C@@H]2CCCC[C@H]2C)cc1 ZINC000005929617 181297123 /nfs/dbraw/zinc/29/71/23/181297123.db2.gz XGYFBEKHPZUCQK-TZMCWYRMSA-N 0 2 310.419 2.766 10 30 DFEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@@H]2CCC[C@H](C)C2)cc1 ZINC000005929621 181297385 /nfs/dbraw/zinc/29/73/85/181297385.db2.gz NSLVHBFTWIPGOD-QWHCGFSZSA-N 0 2 310.419 2.766 10 30 DFEELN CCOC(=O)Cc1cc(C#N)cc(SC(F)(F)F)c1O ZINC000575392184 430081213 /nfs/dbraw/zinc/08/12/13/430081213.db2.gz OJHSMKSUTFFYDO-UHFFFAOYSA-N 0 2 305.277 2.981 10 30 DFEELN CCc1ccc(C=NNc2nnc(-c3ccccc3)c(=O)[nH]2)cc1 ZINC000005526004 181253360 /nfs/dbraw/zinc/25/33/60/181253360.db2.gz HVTXNPNKKCKLNJ-XDHOZWIPSA-N 0 2 319.368 2.840 10 30 DFEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@@H]2CCCC[C@@H]2C)cc1 ZINC000005929613 181296966 /nfs/dbraw/zinc/29/69/66/181296966.db2.gz XGYFBEKHPZUCQK-GXTWGEPZSA-N 0 2 310.419 2.766 10 30 DFEELN N#Cc1cc(O)c(Br)c(I)c1 ZINC000575690444 430092813 /nfs/dbraw/zinc/09/28/13/430092813.db2.gz POUVPVMOIXJTQT-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN N#Cc1cc(Br)cc(O)c1I ZINC000575690294 430093204 /nfs/dbraw/zinc/09/32/04/430093204.db2.gz HQEQTYXPQKGGLY-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN N#Cc1c(O)c(I)ccc1Br ZINC000575690237 430092518 /nfs/dbraw/zinc/09/25/18/430092518.db2.gz DFNQJMBMRBZWGE-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN N#Cc1c(Br)c(O)ccc1I ZINC000575690552 430092667 /nfs/dbraw/zinc/09/26/67/430092667.db2.gz WNHHUACCYXZUOB-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@H]2CCC[C@@H](C)C2)cc1 ZINC000005929643 181297295 /nfs/dbraw/zinc/29/72/95/181297295.db2.gz NSLVHBFTWIPGOD-OLZOCXBDSA-N 0 2 310.419 2.766 10 30 DFEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@@H]2CCC[C@@H](C)C2)cc1 ZINC000005929625 181297340 /nfs/dbraw/zinc/29/73/40/181297340.db2.gz NSLVHBFTWIPGOD-CHWSQXEVSA-N 0 2 310.419 2.766 10 30 DFEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@H]2CCCC[C@@H]2C)cc1 ZINC000005929632 181297255 /nfs/dbraw/zinc/29/72/55/181297255.db2.gz XGYFBEKHPZUCQK-JSGCOSHPSA-N 0 2 310.419 2.766 10 30 DFEELN CCCCS(=O)(=O)Nc1ccc(Br)cc1C#N ZINC000132556740 196265354 /nfs/dbraw/zinc/26/53/54/196265354.db2.gz MTIMSQUGWPBFQW-UHFFFAOYSA-N 0 2 317.208 2.863 10 30 DFEELN Cc1cc2c([nH]c(=S)n(N=Cc3ccccc3O)c2=O)s1 ZINC000254482545 427222048 /nfs/dbraw/zinc/22/20/48/427222048.db2.gz PDJCYTYXLKVCEE-UHFFFAOYSA-N 0 2 317.395 2.643 10 30 DFEELN N#Cc1cc(I)cc(O)c1Br ZINC000575690464 430092304 /nfs/dbraw/zinc/09/23/04/430092304.db2.gz QRIILALCQQBNPU-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN N#Cc1cc(O)c(I)c(Br)c1 ZINC000575690228 430093484 /nfs/dbraw/zinc/09/34/84/430093484.db2.gz CSRTXSCEHSFKMQ-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN CCNC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000005293482 181227259 /nfs/dbraw/zinc/22/72/59/181227259.db2.gz ZRRLIFLGURZPGQ-VCHYOVAHSA-N 0 2 313.313 2.801 10 30 DFEELN COc1ccc(NC(O)=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000337715 425553939 /nfs/dbraw/zinc/55/39/39/425553939.db2.gz CVYAATGPNZIRSG-UHFFFAOYSA-N 0 2 320.370 2.718 10 30 DFEELN COc1ccc([N+](=O)[O-])cc1/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000095938429 426374974 /nfs/dbraw/zinc/37/49/74/426374974.db2.gz ZPNMQRJWQXFAOZ-NVNXTCNLSA-N 0 2 317.257 2.968 10 30 DFEELN COC(=O)c1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000257353242 427335841 /nfs/dbraw/zinc/33/58/41/427335841.db2.gz QCFSMXATTZGSCP-UHFFFAOYSA-N 0 2 300.270 2.838 10 30 DFEELN Cc1ccc(NS(=O)(=O)c2cc(C#N)ccc2Cl)cn1 ZINC000164871673 145226862 /nfs/dbraw/zinc/22/68/62/145226862.db2.gz PFOKUIRWWVMRDB-UHFFFAOYSA-N 0 2 307.762 2.716 10 30 DFEELN N#Cc1cc(O)c(Br)cc1I ZINC000575690604 430093058 /nfs/dbraw/zinc/09/30/58/430093058.db2.gz ZABFYEBJXAKVCK-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN O=c1[nH][nH]c(=O)c2c(N=Cc3c[nH]c4ccccc34)cccc12 ZINC000000298080 180750837 /nfs/dbraw/zinc/75/08/37/180750837.db2.gz STSKWMLPTMICHK-DJKKODMXSA-N 0 2 304.309 2.861 10 30 DFEELN CCCc1cc(NS(=O)(=O)c2cc(C#N)ccc2Cl)[nH]n1 ZINC000228376129 146009590 /nfs/dbraw/zinc/00/95/90/146009590.db2.gz DYPYGONUSBEFHF-UHFFFAOYSA-N 0 2 324.793 2.688 10 30 DFEELN N#Cc1ccc(Br)c(I)c1O ZINC000575690319 430093084 /nfs/dbraw/zinc/09/30/84/430093084.db2.gz ITBMTLLENYRENJ-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN CCOC1=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c2C1=O ZINC000196244112 426543128 /nfs/dbraw/zinc/54/31/28/426543128.db2.gz ICKILDOKMCKCIG-UHFFFAOYSA-N 0 2 303.097 2.704 10 30 DFEELN N#Cc1ccc(O)c(I)c1Br ZINC000575690566 430092791 /nfs/dbraw/zinc/09/27/91/430092791.db2.gz XFZLVNBKXCUYCG-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN C=CCCOc1cc(=O)n(C)cc1-c1cc([N+](=O)[O-])ccc1O ZINC000584622020 337374918 /nfs/dbraw/zinc/37/49/18/337374918.db2.gz KYIDQYPRPRGWSK-UHFFFAOYSA-N 0 2 316.313 2.621 10 30 DFEELN C/C(C(=O)c1ccc(F)cc1)=[N+](\[O-])C/C(=N\O)c1ccccc1 ZINC000225403072 398348408 /nfs/dbraw/zinc/34/84/08/398348408.db2.gz BKMVWSRQENGERK-KNTRCKAVSA-O 0 2 315.324 2.750 10 30 DFEELN COc1ccc([N+](=O)[O-])cc1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000254523047 398423098 /nfs/dbraw/zinc/42/30/98/398423098.db2.gz ZPNMQRJWQXFAOZ-UHFFFAOYSA-N 0 2 317.257 2.968 10 30 DFEELN N#Cc1ccc(Br)c(O)c1I ZINC000575690543 430093167 /nfs/dbraw/zinc/09/31/67/430093167.db2.gz WCPKNEMQTABKHS-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@H]2CCCC[C@H]2C)cc1 ZINC000005929635 181297367 /nfs/dbraw/zinc/29/73/67/181297367.db2.gz XGYFBEKHPZUCQK-OCCSQVGLSA-N 0 2 310.419 2.766 10 30 DFEELN CC(C)c1cc(NS(=O)(=O)c2cc(C#N)ccc2Cl)[nH]n1 ZINC000183341947 158016096 /nfs/dbraw/zinc/01/60/96/158016096.db2.gz NJBQYCDXZJJASG-UHFFFAOYSA-N 0 2 324.793 2.859 10 30 DFEELN FC(F)Oc1ccccc1C=NN1C(=S)N=NC1C(F)F ZINC000254873140 427225265 /nfs/dbraw/zinc/22/52/65/427225265.db2.gz DUNBHPPHJRHDNC-UHFFFAOYSA-N 0 2 320.271 2.988 10 30 DFEELN N#Cc1cc(I)cc(Br)c1O ZINC000575690605 430093340 /nfs/dbraw/zinc/09/33/40/430093340.db2.gz ZCELPCRTGPYDER-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN C=CCOc1ccccc1CN1c2ccccc2/C(=N\O)C1=O ZINC000096817304 185388809 /nfs/dbraw/zinc/38/88/09/185388809.db2.gz HOHUXERHRNZHKI-HTXNQAPBSA-N 0 2 308.337 2.977 10 30 DFEELN CCCCS(=O)(=O)Nc1cc(Br)ccc1C#N ZINC000194715181 201277519 /nfs/dbraw/zinc/27/75/19/201277519.db2.gz IFKHQMMVIMSLKN-UHFFFAOYSA-N 0 2 317.208 2.863 10 30 DFEELN N#Cc1ccc(I)c(Br)c1O ZINC000575690343 430092617 /nfs/dbraw/zinc/09/26/17/430092617.db2.gz JXDAHLRRNUFLMU-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN N#Cc1ccc(O)c(Br)c1I ZINC000575690359 430092978 /nfs/dbraw/zinc/09/29/78/430092978.db2.gz KTAFJOOCJKDOOK-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN N#Cc1cc(Br)c(O)cc1I ZINC000575690590 430093399 /nfs/dbraw/zinc/09/33/99/430093399.db2.gz YKDNXENBTUIZSH-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@H]2CCC[C@H](C)C2)cc1 ZINC000005929639 181297098 /nfs/dbraw/zinc/29/70/98/181297098.db2.gz NSLVHBFTWIPGOD-STQMWFEESA-N 0 2 310.419 2.766 10 30 DFEELN CO/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000013586903 425757380 /nfs/dbraw/zinc/75/73/80/425757380.db2.gz DGMARYAUWYNQJE-NYYWCZLTSA-N 0 2 308.957 2.898 10 30 DFEELN N#Cc1ccc(I)c(O)c1Br ZINC000575690234 430092428 /nfs/dbraw/zinc/09/24/28/430092428.db2.gz CZMBBDIPYYDVIL-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN N#Cc1c(O)c(Br)ccc1I ZINC000575690521 430092263 /nfs/dbraw/zinc/09/22/63/430092263.db2.gz UUOGFEJYUGXIAQ-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN N#Cc1c(Br)cc(O)cc1I ZINC000575690524 430092855 /nfs/dbraw/zinc/09/28/55/430092855.db2.gz VEIJTGWLECHXBW-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN Cc1ccc(C=NNc2nnc(-c3ccccc3)c(=O)[nH]2)cc1 ZINC000005612266 181263466 /nfs/dbraw/zinc/26/34/66/181263466.db2.gz KBFDXRGUMZFCHK-WOJGMQOQSA-N 0 2 305.341 2.586 10 30 DFEELN COC(=O)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000095935756 426375457 /nfs/dbraw/zinc/37/54/57/426375457.db2.gz QCFSMXATTZGSCP-SXGWCWSVSA-N 0 2 300.270 2.838 10 30 DFEELN COc1cccc(/C=N/O)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000253568263 427217646 /nfs/dbraw/zinc/21/76/46/427217646.db2.gz KZKUEAXOLMSUTR-MHWRWJLKSA-N 0 2 321.354 2.579 10 30 DFEELN N#Cc1cc(I)c(O)cc1Br ZINC000575690522 430092580 /nfs/dbraw/zinc/09/25/80/430092580.db2.gz UVSAOFPYKBVBRI-UHFFFAOYSA-N 0 2 323.915 2.631 10 30 DFEELN