smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(=O)c2ccc(C([O-])=C(C#N)c3ccncn3)cc2[n-]c1=S ZINC000760347670 839864363 /nfs/dbraw/zinc/86/43/63/839864363.db2.gz XGQNHZVRVGZUQX-GFCCVEGCSA-N -2 3 351.391 1.985 20 30 FDEDHL Cc1cc(C#N)ccc1CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001594274032 957701786 /nfs/dbraw/zinc/70/17/86/957701786.db2.gz LYZQEOWJYMOHRT-UONOGXRCSA-N -2 3 369.343 1.963 20 30 FDEDHL N#Cc1cc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)c(O)cc1F ZINC001185609663 964002670 /nfs/dbraw/zinc/00/26/70/964002670.db2.gz NNDSRZLXPDWHKK-UHFFFAOYSA-N -2 3 360.330 1.384 20 30 FDEDHL N#Cc1cc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)c(O)cc1F ZINC001185609663 964002678 /nfs/dbraw/zinc/00/26/78/964002678.db2.gz NNDSRZLXPDWHKK-UHFFFAOYSA-N -2 3 360.330 1.384 20 30 FDEDHL COc1cc(C#N)c(F)cc1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC001185609365 964002808 /nfs/dbraw/zinc/00/28/08/964002808.db2.gz JKZXEFIVQGLVOK-UHFFFAOYSA-N -2 3 374.357 1.687 20 30 FDEDHL COc1cc(C#N)c(F)cc1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC001185609365 964002812 /nfs/dbraw/zinc/00/28/12/964002812.db2.gz JKZXEFIVQGLVOK-UHFFFAOYSA-N -2 3 374.357 1.687 20 30 FDEDHL Cc1ccc(CN2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1C#N ZINC000863533620 972995227 /nfs/dbraw/zinc/99/52/27/972995227.db2.gz UOLJOGVYTNKJLC-KGLIPLIRSA-N -2 3 369.343 1.963 20 30 FDEDHL Cc1cc(-c2nnn[n-]2)ccc1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1 ZINC000826249450 980434171 /nfs/dbraw/zinc/43/41/71/980434171.db2.gz DDTRUKWXOTWVEF-UHFFFAOYSA-N -2 3 374.426 1.319 20 30 FDEDHL Cc1cc(-c2nn[n-]n2)ccc1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1 ZINC000826249450 980434175 /nfs/dbraw/zinc/43/41/75/980434175.db2.gz DDTRUKWXOTWVEF-UHFFFAOYSA-N -2 3 374.426 1.319 20 30 FDEDHL Cc1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2F)c1-c1nn[n-]n1 ZINC000826299523 981928026 /nfs/dbraw/zinc/92/80/26/981928026.db2.gz JHOCHXSQQWBWMQ-UHFFFAOYSA-N -2 3 358.358 1.987 20 30 FDEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)c1ccc(C(=O)[O-])o1 ZINC001599941587 985461671 /nfs/dbraw/zinc/46/16/71/985461671.db2.gz ONFHTNANKPLZGS-UHFFFAOYSA-N -2 3 372.333 1.926 20 30 FDEDHL CC(C)(C[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F)C(=O)[O-] ZINC000275190544 181257896 /nfs/dbraw/zinc/25/78/96/181257896.db2.gz FMTVFTCTQFSXOI-UHFFFAOYSA-N -2 3 350.318 1.966 20 30 FDEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N(CC(=O)[O-])[C@H](C)CC)ccc1F ZINC000269471915 674109601 /nfs/dbraw/zinc/10/96/01/674109601.db2.gz JLVANIONYFDZBA-LLVKDONJSA-N -2 3 372.418 1.615 20 30 FDEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cc(C)c(Br)s1)C(=O)[O-] ZINC000543785118 541661564 /nfs/dbraw/zinc/66/15/64/541661564.db2.gz TWYWEAAPOVXKJZ-MRVPVSSYSA-N -2 3 366.258 1.964 20 30 FDEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@H](C[C@@H]1CCOC1)C(=O)[O-] ZINC000547876621 542473211 /nfs/dbraw/zinc/47/32/11/542473211.db2.gz DWBBJSJDYLFCRE-JOYOIKCWSA-N -2 3 358.803 1.370 20 30 FDEDHL CCc1nc(C[N-]S(=O)(=O)c2ccc(C#N)cc2F)ccc1C(=O)[O-] ZINC000548227959 542593532 /nfs/dbraw/zinc/59/35/32/542593532.db2.gz ZQCPKDFZDCUVFJ-UHFFFAOYSA-N -2 3 363.370 1.831 20 30 FDEDHL Cn1cc([C@H]([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)C(=O)[O-])cn1 ZINC000322928878 537615009 /nfs/dbraw/zinc/61/50/09/537615009.db2.gz NWGXADFNHDBUAN-LBPRGKRZSA-N -2 3 354.775 1.049 20 30 FDEDHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000568839339 548697397 /nfs/dbraw/zinc/69/73/97/548697397.db2.gz QOFRZSXWSIIFSD-VIFPVBQESA-N -2 3 372.355 1.064 20 30 FDEDHL N#CCC1(CS(=O)(=O)[N-]c2ccc(C(=O)NCCC(=O)[O-])cc2)CC1 ZINC000573211363 550088450 /nfs/dbraw/zinc/08/84/50/550088450.db2.gz MWHDQLVTUGZBLT-UHFFFAOYSA-N -2 3 365.411 1.327 20 30 FDEDHL COc1cc(C(=O)[O-])cc([N-]S(=O)(=O)N(C)C[C@H](C)C#N)c1OC ZINC000583147173 551310450 /nfs/dbraw/zinc/31/04/50/551310450.db2.gz JPXLQWMWEPJZSU-SECBINFHSA-N -2 3 357.388 1.150 20 30 FDEDHL N#Cc1cc([O-])cc(C(=O)NCC[N-]S(=O)(=O)c2cccs2)c1 ZINC000589191856 551716584 /nfs/dbraw/zinc/71/65/84/551716584.db2.gz MNOYGAWMTOWKNC-UHFFFAOYSA-N -2 3 351.409 1.034 20 30 FDEDHL COC1(C[C@H]([N-]S(=O)(=O)c2ccc(C#N)cc2F)C(=O)[O-])CCC1 ZINC000593276500 552081542 /nfs/dbraw/zinc/08/15/42/552081542.db2.gz KNQDMBQUXAWKCG-LBPRGKRZSA-N -2 3 356.375 1.388 20 30 FDEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@]1(C(=O)[O-])CCOC1 ZINC000594671326 552352106 /nfs/dbraw/zinc/35/21/06/552352106.db2.gz MLRLJFWWSPKWHV-OAHLLOKOSA-N -2 3 366.420 1.603 20 30 FDEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H](C)O ZINC000594671304 552352147 /nfs/dbraw/zinc/35/21/47/552352147.db2.gz MBGRQBRLIWZYFX-UFBFGSQYSA-N -2 3 354.409 1.194 20 30 FDEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N=c1ccn(C(C)(C)C(=O)[O-])[nH]1 ZINC000596000119 552642799 /nfs/dbraw/zinc/64/27/99/552642799.db2.gz PSOFIEXCWSJJSL-UHFFFAOYSA-N -2 3 371.397 1.863 20 30 FDEDHL N#Cc1cncc(S(=O)(=O)[N-]C[C@@H](CCC(=O)[O-])C(F)(F)F)c1 ZINC000596036814 552647811 /nfs/dbraw/zinc/64/78/11/552647811.db2.gz CLODYCSLSCNYOM-SECBINFHSA-N -2 3 351.306 1.275 20 30 FDEDHL COc1ccc(-c2nn[n-]n2)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1F ZINC000737062391 598843548 /nfs/dbraw/zinc/84/35/48/598843548.db2.gz JYVMUZADAYITOQ-UHFFFAOYSA-N -2 3 374.357 1.687 20 30 FDEDHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3nnn[n-]3)c2)c([N+](=O)[O-])c1 ZINC000476348640 599038709 /nfs/dbraw/zinc/03/87/09/599038709.db2.gz LHBZFALVPAHGRR-UHFFFAOYSA-N -2 3 371.338 1.447 20 30 FDEDHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3nn[n-]n3)c2)c([N+](=O)[O-])c1 ZINC000476348640 599038711 /nfs/dbraw/zinc/03/87/11/599038711.db2.gz LHBZFALVPAHGRR-UHFFFAOYSA-N -2 3 371.338 1.447 20 30 FDEDHL O=C([O-])c1ccc(O)c(C=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000833321407 601434061 /nfs/dbraw/zinc/43/40/61/601434061.db2.gz DJOYEKIWEPTPLV-UHFFFAOYSA-N -2 3 365.323 1.311 20 30 FDEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)NCC(C)(C)C(=O)[O-])ccc1F ZINC000269058124 601707440 /nfs/dbraw/zinc/70/74/40/601707440.db2.gz YGSSGQLBGPNYPQ-UHFFFAOYSA-N -2 3 358.391 1.131 20 30 FDEDHL C[C@H](Oc1ccc(CN=Nc2nc3c(cnn3C)c(=O)[n-]2)cc1)C(=O)[O-] ZINC000794913580 604397672 /nfs/dbraw/zinc/39/76/72/604397672.db2.gz YEULMFAIOCXROP-VIFPVBQESA-N -2 3 356.342 1.367 20 30 FDEDHL C#CCCCCCC(=O)[N-]S(=O)(=O)Cc1ccc(-c2nnn[n-]2)cc1 ZINC000823841566 609138833 /nfs/dbraw/zinc/13/88/33/609138833.db2.gz PDRAXEMDBPQVBJ-UHFFFAOYSA-N -2 3 361.427 1.396 20 30 FDEDHL C#CCCCCCC(=O)[N-]S(=O)(=O)Cc1ccc(-c2nn[n-]n2)cc1 ZINC000823841566 609138834 /nfs/dbraw/zinc/13/88/34/609138834.db2.gz PDRAXEMDBPQVBJ-UHFFFAOYSA-N -2 3 361.427 1.396 20 30 FDEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cccc(Br)c1F)C(=O)[O-] ZINC000281845057 675567929 /nfs/dbraw/zinc/56/79/29/675567929.db2.gz LUHRNMJCFLRMPX-SECBINFHSA-N -2 3 364.192 1.733 20 30 FDEDHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cc(C#N)ccn2)cc1F ZINC000473769763 685330348 /nfs/dbraw/zinc/33/03/48/685330348.db2.gz GFIGSWPITDWJIL-UHFFFAOYSA-N -2 3 370.387 1.265 20 30 FDEDHL Cc1ccc(C(=O)[O-])cc1NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000920003133 886529198 /nfs/dbraw/zinc/52/91/98/886529198.db2.gz RPWPZPFYPWSFNK-UHFFFAOYSA-N -2 3 373.390 1.370 20 30 FDEDHL Cn1ncc2c1nc(N=NCc1cccc(OCCC(=O)[O-])c1)[n-]c2=O ZINC000769815924 929697647 /nfs/dbraw/zinc/69/76/47/929697647.db2.gz AMKQYSNPTKMHOW-UHFFFAOYSA-N -2 3 356.342 1.368 20 30 FDEDHL N#Cc1nc(NC(=O)C(F)(F)c2ccccc2-c2nnn[n-]2)[n-]c1C#N ZINC001570969555 950280461 /nfs/dbraw/zinc/28/04/61/950280461.db2.gz VOUGUGZOPGNJTB-UHFFFAOYSA-N -2 3 355.268 1.064 20 30 FDEDHL N#Cc1nc(NC(=O)C(F)(F)c2ccccc2-c2nn[n-]n2)[n-]c1C#N ZINC001570969555 950280477 /nfs/dbraw/zinc/28/04/77/950280477.db2.gz VOUGUGZOPGNJTB-UHFFFAOYSA-N -2 3 355.268 1.064 20 30 FDEDHL O=C([O-])c1ccc(C=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000746492140 955262400 /nfs/dbraw/zinc/26/24/00/955262400.db2.gz SZUXASWTOLMGSE-UHFFFAOYSA-N -2 3 363.351 1.747 20 30 FDEDHL CC[C@@H](CC#N)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000055329917 957545896 /nfs/dbraw/zinc/54/58/96/957545896.db2.gz DKRYIPWURKIBQO-LURJTMIESA-N -2 3 351.178 1.711 20 30 FDEDHL COc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC001185604585 964000686 /nfs/dbraw/zinc/00/06/86/964000686.db2.gz LHLSQICKIMDOBK-UHFFFAOYSA-N -2 3 356.367 1.548 20 30 FDEDHL COc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC001185604585 964000697 /nfs/dbraw/zinc/00/06/97/964000697.db2.gz LHLSQICKIMDOBK-UHFFFAOYSA-N -2 3 356.367 1.548 20 30 FDEDHL COc1cccc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)c1C#N ZINC001185605369 964002140 /nfs/dbraw/zinc/00/21/40/964002140.db2.gz VXHYURKLTADYBH-UHFFFAOYSA-N -2 3 356.367 1.548 20 30 FDEDHL COc1cccc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)c1C#N ZINC001185605369 964002147 /nfs/dbraw/zinc/00/21/47/964002147.db2.gz VXHYURKLTADYBH-UHFFFAOYSA-N -2 3 356.367 1.548 20 30 FDEDHL N#Cc1cc(F)cc(F)c1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC001185610069 964003883 /nfs/dbraw/zinc/00/38/83/964003883.db2.gz UPYDFQUYKJSARI-UHFFFAOYSA-N -2 3 362.321 1.817 20 30 FDEDHL N#Cc1cc(F)cc(F)c1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC001185610069 964003893 /nfs/dbraw/zinc/00/38/93/964003893.db2.gz UPYDFQUYKJSARI-UHFFFAOYSA-N -2 3 362.321 1.817 20 30 FDEDHL C=CCC[C@H]([N-]S(=O)(=O)c1sc(C(=O)OC)cc1OC)C(=O)[O-] ZINC000776596022 967348566 /nfs/dbraw/zinc/34/85/66/967348566.db2.gz CAXWMHPKCAGCAJ-QMMMGPOBSA-N -2 3 363.413 1.241 20 30 FDEDHL N=C(c1nonc1N)N([O-])C(=O)c1ccccc1C(=O)c1ccc([O-])cc1 ZINC001191487375 968539728 /nfs/dbraw/zinc/53/97/28/968539728.db2.gz DRWKPPVOMQMWFY-UHFFFAOYSA-N -2 3 367.321 1.445 20 30 FDEDHL C=CCC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OCC)ccc1F)C(=O)[O-] ZINC000794762093 973827344 /nfs/dbraw/zinc/82/73/44/973827344.db2.gz QXOAVWFHYYMBLF-GFCCVEGCSA-N -2 3 359.375 1.700 20 30 FDEDHL C#CC[C@@H]([N-]S(=O)(=O)c1sc(Br)cc1C)C(=O)[O-] ZINC001588428136 983460105 /nfs/dbraw/zinc/46/01/05/983460105.db2.gz CPNLHQVXBJEOBR-SSDOTTSWSA-N -2 3 352.231 1.574 20 30 FDEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2CCC[C@@H]2C(=O)[O-])ccc1F ZINC001588847723 984366005 /nfs/dbraw/zinc/36/60/05/984366005.db2.gz ILFYGGHUKLECOM-AAEUAGOBSA-N -2 3 370.402 1.273 20 30 FDEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCc1cnc(C(=O)[O-])cn1 ZINC001599941450 985460060 /nfs/dbraw/zinc/46/00/60/985460060.db2.gz LBZDSICCJWTJEQ-UHFFFAOYSA-N -2 3 356.338 1.440 20 30 FDEDHL C[C@@H](C#N)C[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1Br ZINC001589330561 986174454 /nfs/dbraw/zinc/17/44/54/986174454.db2.gz JQFGLYPCCZQCEB-LURJTMIESA-N -2 3 365.180 1.724 20 30 FDEDHL N#Cc1ccc(S(=O)(=O)[N-]CCSCC(=O)[O-])c(C(F)(F)F)c1 ZINC000275060948 181227915 /nfs/dbraw/zinc/22/79/15/181227915.db2.gz URYFFAGJPDMRKB-UHFFFAOYSA-N -2 3 368.358 1.673 20 30 FDEDHL CCOC(=O)c1cc(=NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)[nH][n-]1 ZINC000539749600 540987259 /nfs/dbraw/zinc/98/72/59/540987259.db2.gz CRHNEYDDLCGYIJ-UHFFFAOYSA-N -2 3 357.370 1.747 20 30 FDEDHL N#Cc1ccc(S(=O)(=O)[N-]CCc2cccc(C(=O)[O-])n2)c(Cl)c1 ZINC000543789774 541662140 /nfs/dbraw/zinc/66/21/40/541662140.db2.gz HAQNXNQIIVINJL-UHFFFAOYSA-N -2 3 365.798 1.826 20 30 FDEDHL CC(C)(C#N)CCS(=O)(=O)[N-]c1cc(C(=O)[O-])cc(S(C)(=O)=O)c1 ZINC000567998221 548353768 /nfs/dbraw/zinc/35/37/68/548353768.db2.gz GWGSUMDWRXNDSR-UHFFFAOYSA-N -2 3 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