smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCc1ccc(Cl)c(O)c1Cl ZINC000306831434 351144731 /nfs/dbraw/zinc/14/47/31/351144731.db2.gz KRMGNQPFRAUIQX-UHFFFAOYSA-N 0 2 202.040 2.765 10 30 BFEELN N#CC1(NC(=O)C(F)(F)F)CCCCCCC1 ZINC000040366566 356674825 /nfs/dbraw/zinc/67/48/25/356674825.db2.gz RTMSZSWDKGLPQZ-UHFFFAOYSA-N 0 2 248.248 2.672 10 30 BFEELN N#C[C@H](c1cccc(F)c1)C(F)(F)F ZINC000071611035 374278536 /nfs/dbraw/zinc/27/85/36/374278536.db2.gz XLQQVGVQZVYFQK-MRVPVSSYSA-N 0 2 203.138 2.995 10 30 BFEELN O/N=C\c1ccc(F)c(C(F)(F)F)c1 ZINC000072265922 384204807 /nfs/dbraw/zinc/20/48/07/384204807.db2.gz ALVPYOMTFBJWKK-PQMHYQBVSA-N 0 2 207.126 2.653 10 30 BFEELN CCOC(=O)Cc1ccc(CC)c(C#N)c1S ZINC000575388032 386958391 /nfs/dbraw/zinc/95/83/91/386958391.db2.gz NKIHLGYNBLWNPT-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN CCOC(=O)Cc1cc(C#N)cc(CC)c1S ZINC000575387987 386958737 /nfs/dbraw/zinc/95/87/37/386958737.db2.gz HGSQPHAOIMXPIG-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN CC(=O)CC(=O)c1cc(Cl)ccc1O ZINC000584644013 358329274 /nfs/dbraw/zinc/32/92/74/358329274.db2.gz YTRUELXRJRQOSN-XQRVVYSFSA-N 0 2 212.632 2.690 10 30 BFEELN CC(O)=CC(=O)c1cc(Cl)ccc1O ZINC000584644013 358329278 /nfs/dbraw/zinc/32/92/78/358329278.db2.gz YTRUELXRJRQOSN-XQRVVYSFSA-N 0 2 212.632 2.690 10 30 BFEELN CCOC(=O)Cc1cc(S)cc(C#N)c1CC ZINC000575388073 386958929 /nfs/dbraw/zinc/95/89/29/386958929.db2.gz URQXLDFEROTROC-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN Cc1c(Cl)cc(C#N)c(O)c1Br ZINC000575423143 387036358 /nfs/dbraw/zinc/03/63/58/387036358.db2.gz QYHUFVCEHHPKOZ-UHFFFAOYSA-N 0 2 246.491 2.988 10 30 BFEELN N#Cc1cc(O)c(Br)c(Cl)c1 ZINC000575674613 387357820 /nfs/dbraw/zinc/35/78/20/387357820.db2.gz CPUZKRHWTJIMDW-UHFFFAOYSA-N 0 2 232.464 2.680 10 30 BFEELN CCOC(=O)Cc1cc(S)cc(CC)c1C#N ZINC000575388170 388468293 /nfs/dbraw/zinc/46/82/93/388468293.db2.gz XORCLERPQDYMQM-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN CCOC(=O)N1c2ccc(C)cc2C=CC1C#N ZINC000082307329 132310120 /nfs/dbraw/zinc/31/01/20/132310120.db2.gz ZBUKFLYKZHEITC-GFCCVEGCSA-N 0 2 242.278 2.877 10 30 BFEELN CCOC(=O)N1c2ccc(C)cc2C=C[C@@H]1C#N ZINC000082307329 132310123 /nfs/dbraw/zinc/31/01/23/132310123.db2.gz ZBUKFLYKZHEITC-GFCCVEGCSA-N 0 2 242.278 2.877 10 30 BFEELN CC1=C(O)S[C@](C)(CC(C)C)C1=O ZINC000101384200 168088799 /nfs/dbraw/zinc/08/87/99/168088799.db2.gz XEINVMNTUHXAHP-SNVBAGLBSA-N 0 2 200.303 2.897 10 30 BFEELN N#C/C(=N/O)c1ccc(Cl)cc1Cl ZINC000103838268 181025471 /nfs/dbraw/zinc/02/54/71/181025471.db2.gz XDFJFHBOTSEFLD-WQLSENKSSA-N 0 2 215.039 2.695 10 30 BFEELN N#Cc1c[nH]c2c(Cl)cc(F)cc2c1=O ZINC000019486412 356497531 /nfs/dbraw/zinc/49/75/31/356497531.db2.gz NBENHALWQBYGIT-UHFFFAOYSA-N 0 2 222.606 2.605 10 30 BFEELN O/N=C\c1cc(C(F)(F)F)ccc1F ZINC000072265921 384203553 /nfs/dbraw/zinc/20/35/53/384203553.db2.gz JQMMUIVVZDLKHV-PQMHYQBVSA-N 0 2 207.126 2.653 10 30 BFEELN O=C(/C=C/Cl)c1ccc(O)c(Cl)c1 ZINC000575502628 387356488 /nfs/dbraw/zinc/35/64/88/387356488.db2.gz XBBZHNJXEICGQI-ONEGZZNKSA-N 0 2 217.051 2.981 10 30 BFEELN CC(C)(C)/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000023379401 343063873 /nfs/dbraw/zinc/06/38/73/343063873.db2.gz VSOSUDYIJPZJLQ-KPKJPENVSA-N 0 2 222.244 2.518 10 30 BFEELN N#C[C@@H]1C(=O)CC(=O)C[C@H]1c1ccc(Cl)cc1 ZINC000100905381 187290947 /nfs/dbraw/zinc/29/09/47/187290947.db2.gz WSGSCLVYWRIUOF-RYUDHWBXSA-N 0 2 247.681 2.978 10 30 BFEELN Cc1ccc2c(c1)C(O)=CC(=O)C2(C)C ZINC000196148830 347806656 /nfs/dbraw/zinc/80/66/56/347806656.db2.gz AAFBPBOTHSMAQV-UHFFFAOYSA-N 0 2 202.253 2.754 10 30 BFEELN C=C(C)Cn1c(=O)c2sccc2[nH]c1=S ZINC000021950183 188355861 /nfs/dbraw/zinc/35/58/61/188355861.db2.gz ZECFXJZPYUXXDN-UHFFFAOYSA-N 0 2 238.337 2.697 10 30 BFEELN N#C[C@H]1C(=O)CC(=O)C[C@@H]1c1ccc(Cl)cc1 ZINC000100905378 181067746 /nfs/dbraw/zinc/06/77/46/181067746.db2.gz WSGSCLVYWRIUOF-VXGBXAGGSA-N 0 2 247.681 2.978 10 30 BFEELN N#C[C@@H](c1cccc(F)c1)C(F)(F)F ZINC000071611037 374278208 /nfs/dbraw/zinc/27/82/08/374278208.db2.gz XLQQVGVQZVYFQK-QMMMGPOBSA-N 0 2 203.138 2.995 10 30 BFEELN N#Cc1ccc(Cl)c(Br)c1O ZINC000575676733 384486161 /nfs/dbraw/zinc/48/61/61/384486161.db2.gz TYHZDMCIANVYBH-UHFFFAOYSA-N 0 2 232.464 2.680 10 30 BFEELN N#Cc1ccc(O)c(Br)c1Cl ZINC000575676911 387353819 /nfs/dbraw/zinc/35/38/19/387353819.db2.gz XFQCZMPRBPBLKV-UHFFFAOYSA-N 0 2 232.464 2.680 10 30 BFEELN CCOC(=O)N1c2ccc(C)cc2C=CC1C#N ZINC000082307330 132310217 /nfs/dbraw/zinc/31/02/17/132310217.db2.gz ZBUKFLYKZHEITC-LBPRGKRZSA-N 0 2 242.278 2.877 10 30 BFEELN CCOC(=O)N1c2ccc(C)cc2C=C[C@H]1C#N ZINC000082307330 132310218 /nfs/dbraw/zinc/31/02/18/132310218.db2.gz ZBUKFLYKZHEITC-LBPRGKRZSA-N 0 2 242.278 2.877 10 30 BFEELN CCCCC#Cc1cc([N+](=O)[O-])ccc1O ZINC000584622484 358290788 /nfs/dbraw/zinc/29/07/88/358290788.db2.gz YENKSCXTKBKOMU-UHFFFAOYSA-N 0 2 219.240 2.842 10 30 BFEELN CC(F)(F)C(=O)C(C#N)c1cccs1 ZINC000300831871 360531067 /nfs/dbraw/zinc/53/10/67/360531067.db2.gz COOVMXUXZSJYBB-LURJTMIESA-N 0 2 215.224 2.580 10 30 BFEELN O=C(C=CO)c1ccc(F)c(Cl)c1 ZINC000138655538 361069186 /nfs/dbraw/zinc/06/91/86/361069186.db2.gz VZGQFMGWHGOJAY-ARJAWSKDSA-N 0 2 200.596 2.734 10 30 BFEELN CCOC(=O)Cc1cc(S)c(C#N)c(CC)c1 ZINC000575387970 386959244 /nfs/dbraw/zinc/95/92/44/386959244.db2.gz CXTPRZIJTJDDCY-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN CCOC(=O)Cc1ccc(CC)c(S)c1C#N ZINC000575388158 386951208 /nfs/dbraw/zinc/95/12/08/386951208.db2.gz VVPZKBWYZYUUOK-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN C=CCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000106454440 387964757 /nfs/dbraw/zinc/96/47/57/387964757.db2.gz HPJFFFKDEJTHMR-UHFFFAOYSA-N 0 2 246.093 2.615 10 30 BFEELN CC(C)Oc1cccc2c1[nH]cc(C#N)c2=O ZINC000062613622 167307943 /nfs/dbraw/zinc/30/79/43/167307943.db2.gz FTOYYEKHVASRGZ-UHFFFAOYSA-N 0 2 228.251 2.599 10 30 BFEELN ON=Cc1cc(C(F)(F)F)ccc1F ZINC000257352182 345773955 /nfs/dbraw/zinc/77/39/55/345773955.db2.gz JQMMUIVVZDLKHV-UHFFFAOYSA-N 0 2 207.126 2.653 10 30 BFEELN N#C/C(=N/O)C12CC3CC(CC(C3)C1)C2 ZINC000006760905 181025480 /nfs/dbraw/zinc/02/54/80/181025480.db2.gz RKBYGLRHWUBPOT-KAMYIIQDSA-N 0 2 204.273 2.557 10 30 BFEELN ON=C(Cl)c1ccc(C(F)F)cc1 ZINC000308151151 354381265 /nfs/dbraw/zinc/38/12/65/354381265.db2.gz IQDPAKXKVRDPHR-UHFFFAOYSA-N 0 2 205.591 2.999 10 30 BFEELN ON=C(Cl)c1ccccc1Br ZINC000256168130 384255314 /nfs/dbraw/zinc/25/53/14/384255314.db2.gz GNVLBHCNTSIMFN-UHFFFAOYSA-N 0 2 234.480 2.824 10 30 BFEELN O/N=C/c1cc(C(F)(F)F)ccc1F ZINC000100478836 384643814 /nfs/dbraw/zinc/64/38/14/384643814.db2.gz JQMMUIVVZDLKHV-YIXHJXPBSA-N 0 2 207.126 2.653 10 30 BFEELN CCOC(=O)Cc1c(S)cc(C#N)cc1CC ZINC000575387965 386958478 /nfs/dbraw/zinc/95/84/78/386958478.db2.gz BPVJTHPCPNCUBH-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN CCOC(=O)Cc1cc(C#N)cc(S)c1CC ZINC000575387963 386958680 /nfs/dbraw/zinc/95/86/80/386958680.db2.gz BBGNDPOIGWFICT-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN CCOC(=O)Cc1cc(S)c(C#N)cc1CC ZINC000575387973 386958868 /nfs/dbraw/zinc/95/88/68/386958868.db2.gz DLFOUJMXJLCVLD-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN CCOC(=O)Cc1cc(CC)cc(S)c1C#N ZINC000575387972 398132812 /nfs/dbraw/zinc/13/28/12/398132812.db2.gz DDQUJCRARIJWLR-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN Cc1csc([C@H](C#N)C(=O)[C@@H]2C[C@H]2C2CC2)n1 ZINC000246151574 644567311 /nfs/dbraw/zinc/56/73/11/644567311.db2.gz PFQPERUKKGMGPR-HBNTYKKESA-N 0 2 246.335 2.674 10 30 BFEELN O=C(/C=C\c1cocn1)c1cc(Cl)ccc1O ZINC000588579546 959340322 /nfs/dbraw/zinc/34/03/22/959340322.db2.gz VERUWLLUHUVRFV-RQOWECAXSA-N 0 2 249.653 2.930 10 30 BFEELN C[C@@H](C#N)C(=O)c1nc2ccccc2s1 ZINC000045236775 343526818 /nfs/dbraw/zinc/52/68/18/343526818.db2.gz URPLSUZNNWTUSD-ZETCQYMHSA-N 0 2 216.265 2.639 10 30 BFEELN CC(C#N)C(=O)c1nc2ccccc2s1 ZINC000045236775 343526819 /nfs/dbraw/zinc/52/68/19/343526819.db2.gz URPLSUZNNWTUSD-ZETCQYMHSA-N 0 2 216.265 2.639 10 30 BFEELN ON=C(Cl)c1ccc(F)cc1Cl ZINC000307932854 346725816 /nfs/dbraw/zinc/72/58/16/346725816.db2.gz GJILRKITYCNOPG-UHFFFAOYSA-N 0 2 208.019 2.854 10 30 BFEELN N#CCCC[N@@H+](CCCC(=O)[O-])c1ccccc1 ZINC000037595730 188287351 /nfs/dbraw/zinc/28/73/51/188287351.db2.gz IFKZPOHKVHMFKR-UHFFFAOYSA-N 0 2 246.310 2.662 10 30 BFEELN N#CCCC[N@H+](CCCC(=O)[O-])c1ccccc1 ZINC000037595730 188287353 /nfs/dbraw/zinc/28/73/53/188287353.db2.gz IFKZPOHKVHMFKR-UHFFFAOYSA-N 0 2 246.310 2.662 10 30 BFEELN O=CCC(=O)c1ccc(Br)cc1F ZINC000131952656 371724026 /nfs/dbraw/zinc/72/40/26/371724026.db2.gz CTCOTYUZSMBGQP-ONEGZZNKSA-N 0 2 245.047 2.843 10 30 BFEELN O=CCC(=O)c1cc(Br)ccc1F ZINC000131955397 371726253 /nfs/dbraw/zinc/72/62/53/371726253.db2.gz IFNUYDQPBHCCIG-ONEGZZNKSA-N 0 2 245.047 2.843 10 30 BFEELN O/N=C/c1ccc(F)c(C(F)(F)F)c1 ZINC000100479405 384643203 /nfs/dbraw/zinc/64/32/03/384643203.db2.gz ALVPYOMTFBJWKK-YIXHJXPBSA-N 0 2 207.126 2.653 10 30 BFEELN CCOC(=O)Cc1cc(CC)c(C#N)cc1S ZINC000575387985 398132866 /nfs/dbraw/zinc/13/28/66/398132866.db2.gz GYECJALHQHMBNQ-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN N#CCc1ccc(Br)c(O)c1Cl ZINC000575675460 409902885 /nfs/dbraw/zinc/90/28/85/409902885.db2.gz KLWXQGBPRPJNJE-UHFFFAOYSA-N 0 2 246.491 2.874 10 30 BFEELN CCCCCCCn1c[nH+]c(C(=O)[O-])c1 ZINC000232964100 343794184 /nfs/dbraw/zinc/79/41/84/343794184.db2.gz FABFSDAVVSQBLY-UHFFFAOYSA-N 0 2 210.277 2.552 10 30 BFEELN Cc1cccc2c1C(C)(C)C(=O)C=C2O ZINC000196148838 347485886 /nfs/dbraw/zinc/48/58/86/347485886.db2.gz CZHJNXYNAOFOTE-UHFFFAOYSA-N 0 2 202.253 2.754 10 30 BFEELN N#C[C@H]1C(=O)CC(=O)C[C@H]1c1ccc(Cl)cc1 ZINC000100905376 181067995 /nfs/dbraw/zinc/06/79/95/181067995.db2.gz WSGSCLVYWRIUOF-NWDGAFQWSA-N 0 2 247.681 2.978 10 30 BFEELN N#Cc1c[nH]c2c(Cl)ccc(Cl)c2c1=O ZINC000019519053 371158181 /nfs/dbraw/zinc/15/81/81/371158181.db2.gz GJMMNUSBPUWCKC-UHFFFAOYSA-N 0 2 239.061 2.707 10 30 BFEELN CCC1CCC(C#N)(NC(=O)C(F)(F)F)CC1 ZINC000040357086 373202299 /nfs/dbraw/zinc/20/22/99/373202299.db2.gz VECRJRFXLYXWKM-UHFFFAOYSA-N 0 2 248.248 2.527 10 30 BFEELN N#CCc1cc(Cl)c(O)c(Br)c1 ZINC000575676743 384487124 /nfs/dbraw/zinc/48/71/24/384487124.db2.gz TYNWURJIQVQMTO-UHFFFAOYSA-N 0 2 246.491 2.874 10 30 BFEELN Cc1c(Cl)cc(C#N)c(O)c1Cl ZINC000575422446 387036761 /nfs/dbraw/zinc/03/67/61/387036761.db2.gz LMAXXXWPXSJORB-UHFFFAOYSA-N 0 2 202.040 2.879 10 30 BFEELN N#CCc1ccc(Cl)c(O)c1Br ZINC000575674753 387357247 /nfs/dbraw/zinc/35/72/47/387357247.db2.gz FNMCQLFMKOPPHX-UHFFFAOYSA-N 0 2 246.491 2.874 10 30 BFEELN O=C(/C=C/Cl)c1ccc(Cl)cc1O ZINC000575502014 388990654 /nfs/dbraw/zinc/99/06/54/388990654.db2.gz SPOYRUVKXNKTHU-ONEGZZNKSA-N 0 2 217.051 2.981 10 30 BFEELN CCCCCCCCn1c[nH+]c(C(=O)[O-])c1 ZINC000232943450 343794278 /nfs/dbraw/zinc/79/42/78/343794278.db2.gz DPCQPWRCWYMMJP-UHFFFAOYSA-N 0 2 224.304 2.942 10 30 BFEELN Cc1ccccc1[N@H+](CCCC#N)CCC(=O)[O-] ZINC000037595354 179296232 /nfs/dbraw/zinc/29/62/32/179296232.db2.gz GZQQFJZKBYGONX-UHFFFAOYSA-N 0 2 246.310 2.580 10 30 BFEELN Cc1ccccc1[N@@H+](CCCC#N)CCC(=O)[O-] ZINC000037595354 179296234 /nfs/dbraw/zinc/29/62/34/179296234.db2.gz GZQQFJZKBYGONX-UHFFFAOYSA-N 0 2 246.310 2.580 10 30 BFEELN N#Cc1c(Cl)c(O)ccc1Br ZINC000575677059 384487244 /nfs/dbraw/zinc/48/72/44/384487244.db2.gz YJSKXTMZMJIESO-UHFFFAOYSA-N 0 2 232.464 2.680 10 30 BFEELN CCOC(=O)Cc1cc(S)c(CC)c(C#N)c1 ZINC000575388043 386958381 /nfs/dbraw/zinc/95/83/81/386958381.db2.gz OXVZYHKLITXKPN-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN CCOC(=O)Cc1cc(C#N)c(CC)cc1S ZINC000575388048 386958628 /nfs/dbraw/zinc/95/86/28/386958628.db2.gz PHSSGRBLXWWKAM-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN CCOC(=O)Cc1cc(CC)c(S)cc1C#N ZINC000575388022 386959065 /nfs/dbraw/zinc/95/90/65/386959065.db2.gz MLRBTQIAAMAYSX-UHFFFAOYSA-N 0 2 249.335 2.515 10 30 BFEELN Cc1c(Cl)cc(/C=N/O)c(O)c1Cl ZINC000575421716 387030543 /nfs/dbraw/zinc/03/05/43/387030543.db2.gz COFKRJXKANMYHM-QDEBKDIKSA-N 0 2 220.055 2.816 10 30 BFEELN N#Cc1c[nH]c2c(Cl)c(Cl)ccc2c1=O ZINC000019511505 387558487 /nfs/dbraw/zinc/55/84/87/387558487.db2.gz XJFQZUQIQQZURD-UHFFFAOYSA-N 0 2 239.061 2.707 10 30 BFEELN 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