smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000002981351 342729051 /nfs/dbraw/zinc/72/90/51/342729051.db2.gz NEWBESJIUIWGMS-UHFFFAOYSA-N 0 1 230.223 0.744 50 10 BCCAMN O=C1NC(=O)C(=Cc2cccc(O)c2)C(=O)N1 ZINC000002981439 342729198 /nfs/dbraw/zinc/72/91/98/342729198.db2.gz UPFASLMHCOQDJG-UHFFFAOYSA-N 0 1 232.195 0.142 50 10 BCCAMN O=C1NC(=O)C(=C/C=C\c2ccccc2)C(=O)N1 ZINC000004934073 342754492 /nfs/dbraw/zinc/75/44/92/342754492.db2.gz CRQHPZFBGAKYRX-DAXSKMNVSA-N 0 1 242.234 0.992 50 10 BCCAMN CN1C(=O)NC(=O)/C(=C/c2ccc[nH]2)C1=O ZINC000020841010 349876973 /nfs/dbraw/zinc/87/69/73/349876973.db2.gz AFEFNXZKCCJBDE-ALCCZGGFSA-N 0 1 219.200 0.106 50 10 BCCAMN N#[N+]C=C([O-])CNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012320998 183317219 /nfs/dbraw/zinc/31/72/19/183317219.db2.gz DSAQLUIATPCBKI-UHFFFAOYSA-N 0 1 248.198 0.194 50 10 BCCAMN O=C(Nc1ccc(O)c(O)c1)[C@H]1C[C@H](F)CN1 ZINC000253433081 388593855 /nfs/dbraw/zinc/59/38/55/388593855.db2.gz RPENOOOKXAWGRH-POYBYMJQSA-N 0 1 240.234 0.736 50 10 BCCAMN CC(=O)N[C@@H](Cc1ccccc1)C([O-])=C[N+]#N ZINC000005480954 323047600 /nfs/dbraw/zinc/04/76/00/323047600.db2.gz NRTIPIVQGBHJIU-NSHDSACASA-N 0 1 231.255 0.604 50 10 BCCAMN O=C(NCc1ccccc1O)[C@H]1CC1[N+](=O)[O-] ZINC000084504747 490385105 /nfs/dbraw/zinc/38/51/05/490385105.db2.gz OZKDKRVKNXBRHV-IUCAKERBSA-N 0 1 236.227 0.674 50 10 BCCAMN O=C1NC(=O)C(=CNc2ccccc2)C(=O)N1 ZINC000007017215 342787379 /nfs/dbraw/zinc/78/73/79/342787379.db2.gz FTDMVSVIAUREKX-UHFFFAOYSA-N 0 1 231.211 0.348 50 10 BCCAMN CN1C(=O)NC(=O)/C(=C\c2ccc[nH]2)C1=O ZINC000000440841 346418741 /nfs/dbraw/zinc/41/87/41/346418741.db2.gz AFEFNXZKCCJBDE-FNORWQNLSA-N 0 1 219.200 0.106 50 10 BCCAMN CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)o1 ZINC000003002760 347523028 /nfs/dbraw/zinc/52/30/28/347523028.db2.gz ZCMFPXRGEZDRGI-UHFFFAOYSA-N 0 1 249.226 0.095 50 10 BCCAMN N#[N+]C=C([O-])CCN1C(=O)c2ccccc2C1=O ZINC000004763088 183317786 /nfs/dbraw/zinc/31/77/86/183317786.db2.gz GHGVDCYDUFUJIN-UHFFFAOYSA-N 0 1 243.222 0.542 50 10 BCCAMN O=c1[nH][nH]cc1C=Nc1ccccc1O ZINC000095921844 384407347 /nfs/dbraw/zinc/40/73/47/384407347.db2.gz CLHWGLKLWYNXJZ-ALCCZGGFSA-N 0 1 203.201 0.804 50 10 BCCAMN C[C@H](C(=O)NCc1ccc(O)cc1O)N(C)C ZINC000426359382 387559952 /nfs/dbraw/zinc/55/99/52/387559952.db2.gz CAUYDEMSLZZVOG-MRVPVSSYSA-N 0 1 238.287 0.664 50 10 BCCAMN Nc1ccc(N2CCN(CCO)CC2)cc1 ZINC000019316086 132324572 /nfs/dbraw/zinc/32/45/72/132324572.db2.gz HCDBHFCQLBZAAZ-UHFFFAOYSA-N 0 1 221.304 0.383 50 10 BCCAMN CN(C)c1ccc(/C=C2\NC(=O)NC2=O)cc1 ZINC000013940065 487570636 /nfs/dbraw/zinc/57/06/36/487570636.db2.gz KLVRHZIOWMWJOC-YFHOEESVSA-N 0 1 231.255 0.933 50 10 BCCAMN CN1CC[NH+](Cc2cc(C=O)ccc2[O-])CC1 ZINC000019735606 173087847 /nfs/dbraw/zinc/08/78/47/173087847.db2.gz RSGCVVRIRVIRDS-UHFFFAOYSA-N 0 1 234.299 0.952 50 10 BCCAMN Cc1ccc(C=C2C(=O)NC(=O)NC2=O)s1 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/nfs/dbraw/zinc/38/52/45/490385245.db2.gz OZKDKRVKNXBRHV-BDAKNGLRSA-N 0 1 236.227 0.674 50 10 BCCAMN CN1C(=O)NC(=O)/C(=C\c2ccc(O)cc2)C1=O ZINC000000100712 344428390 /nfs/dbraw/zinc/42/83/90/344428390.db2.gz FJADJBHGWXKQIY-RMKNXTFCSA-N 0 1 246.222 0.484 50 10 BCCAMN O=C1NC(=O)C(=CC2CCCCC2)C(=O)N1 ZINC000008734939 182791783 /nfs/dbraw/zinc/79/17/83/182791783.db2.gz MUUDQORHJIUFKQ-UHFFFAOYSA-N 0 1 222.244 0.859 50 10 BCCAMN N#[N+]C=C([O-])CNC(=S)Nc1ccccc1 ZINC000005484374 183317902 /nfs/dbraw/zinc/31/79/02/183317902.db2.gz JWWBLYGOIIANAO-UHFFFAOYSA-N 0 1 234.284 0.843 50 10 BCCAMN O=C1NC(=O)C(=CNC2CCCCC2)C(=O)N1 ZINC000100502427 384645761 /nfs/dbraw/zinc/64/57/61/384645761.db2.gz GFPIQZBNRHCDPV-UHFFFAOYSA-N 0 1 237.259 0.159 50 10 BCCAMN C[C@H](NC(=O)OC(C)(C)C)C([O-])=C[N+]#N ZINC000101270452 386542970 /nfs/dbraw/zinc/54/29/70/386542970.db2.gz XPHQCGACMYIDJE-LURJTMIESA-N 0 1 213.237 0.769 50 10 BCCAMN CN1C(=O)NC(=O)/C(=C\C=C\c2ccco2)C1=O ZINC000000086733 344286762 /nfs/dbraw/zinc/28/67/62/344286762.db2.gz WLYFXVUBKUTKOE-PPVYKKJJSA-N 0 1 246.222 0.927 50 10 BCCAMN O=C1NC(=O)C(=Cc2ccc[nH]2)C(=O)N1 ZINC000009044113 359684870 /nfs/dbraw/zinc/68/48/70/359684870.db2.gz PIQVFMMKNFBHKA-UHFFFAOYSA-N 0 1 205.173 0.604 50 10 BCCAMN O=C1NC(=O)C(=CNc2cccc(O)c2)C(=O)N1 ZINC000002832193 342727260 /nfs/dbraw/zinc/72/72/60/342727260.db2.gz IUPGSWOCINPJKL-UHFFFAOYSA-N 0 1 247.210 0.054 50 10 BCCAMN O=C1NC(=O)C(=CNc2ccc(F)cc2)C(=O)N1 ZINC000004477862 342873096 /nfs/dbraw/zinc/87/30/96/342873096.db2.gz UTWJCGFAXIMNBM-UHFFFAOYSA-N 0 1 249.201 0.488 50 10 BCCAMN C[C@@H](C([O-])=C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000016034580 342904998 /nfs/dbraw/zinc/90/49/98/342904998.db2.gz SZOWTJZPCHLEFJ-ZETCQYMHSA-N 0 1 243.222 0.541 50 10 BCCAMN CCCCCCNC=C1C(=O)NC(=O)NC1=O ZINC000019595313 342952033 /nfs/dbraw/zinc/95/20/33/342952033.db2.gz HHCNXMFHLCCRHR-UHFFFAOYSA-N 0 1 239.275 0.406 50 10 BCCAMN N#[N+]C=C([O-])CN1C(=O)c2ccccc2C1=O ZINC000004837087 183317340 /nfs/dbraw/zinc/31/73/40/183317340.db2.gz ANUNSXCKCWPTNL-UHFFFAOYSA-N 0 1 229.195 0.152 50 10 BCCAMN O=C1NC(=O)C(=CNc2ccccc2O)C(=O)N1 ZINC000100836363 387472735 /nfs/dbraw/zinc/47/27/35/387472735.db2.gz KCUXBOYTDCWPMU-UHFFFAOYSA-N 0 1 247.210 0.054 50 10 BCCAMN CN1C(=O)NC(=O)/C(=C\c2cccs2)C1=O ZINC000000447030 345764658 /nfs/dbraw/zinc/76/46/58/345764658.db2.gz ONZQFFDDZHZDNO-FNORWQNLSA-N 0 1 236.252 0.840 50 10 BCCAMN O=C1NC(=O)C(=CNN2CCCCC2)C(=O)N1 ZINC000017057331 363007338 /nfs/dbraw/zinc/00/73/38/363007338.db2.gz NRQZKBDTOAWCBK-UHFFFAOYSA-N 0 1 238.247 0.067 50 10 BCCAMN NC(=O)c1[nH]ncc1NCc1ccccc1O ZINC000001431748 181312596 /nfs/dbraw/zinc/31/25/96/181312596.db2.gz ULDMECQCUGYHIE-UHFFFAOYSA-N 0 1 232.243 0.826 50 10 BCCAMN CC(C)CCCNC=C1C(=O)NC(=O)NC1=O ZINC000019595432 384527477 /nfs/dbraw/zinc/52/74/77/384527477.db2.gz ILCKPUBKAKSXSX-UHFFFAOYSA-N 0 1 239.275 0.262 50 10 BCCAMN Cc1[nH]n(-c2ccc(N)cc2)c(=O)c1CCO ZINC000005191959 168133316 /nfs/dbraw/zinc/13/33/16/168133316.db2.gz 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0.445 50 10 BCCAMN C[NH+](C)CCCNC=C1SC(=S)[N-]C1=O ZINC000108805813 487842347 /nfs/dbraw/zinc/84/23/47/487842347.db2.gz XMSWWNPEYCKMBP-VOTSOKGWSA-N 0 1 245.373 0.517 50 10 BCCAMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)oc1C ZINC000005680934 342768509 /nfs/dbraw/zinc/76/85/09/342768509.db2.gz BAOBJFLXBJLRSO-UHFFFAOYSA-N 0 1 234.211 0.646 50 10 BCCAMN Cc1nn(C)cc1C=C1C(=O)NC(=O)NC1=O ZINC000036621647 180365289 /nfs/dbraw/zinc/36/52/89/180365289.db2.gz QNFJRGFWBCXMQX-UHFFFAOYSA-N 0 1 234.215 0.318 50 10 BCCAMN Cc1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 ZINC000008974446 373110530 /nfs/dbraw/zinc/11/05/30/373110530.db2.gz KMTSJYDQRLPDJW-UHFFFAOYSA-N 0 1 245.238 0.657 50 10 BCCAMN O=C1NC(=O)C(=Cc2ccc(O)cc2)C(=O)N1 ZINC000008995178 182789156 /nfs/dbraw/zinc/78/91/56/182789156.db2.gz KSOJQSBHVKAHPC-UHFFFAOYSA-N 0 1 232.195 0.982 50 10 BCCAMN CN(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1 ZINC000000187230 383842219 /nfs/dbraw/zinc/84/22/19/383842219.db2.gz KLVRHZIOWMWJOC-JXMROGBWSA-N 0 1 231.255 0.933 50 10 BCCAMN O=C(NCc1ccccc1O)[C@@H]1CC1[N+](=O)[O-] ZINC000084504748 490385113 /nfs/dbraw/zinc/38/51/13/490385113.db2.gz OZKDKRVKNXBRHV-RKDXNWHRSA-N 0 1 236.227 0.674 50 10 BCCAMN O=C(NCc1ccccc1O)[C@H]1CC1[N+](=O)[O-] ZINC000084504750 490385263 /nfs/dbraw/zinc/38/52/63/490385263.db2.gz OZKDKRVKNXBRHV-DTWKUNHWSA-N 0 1 236.227 0.674 50 10 BCCAMN COc1ccc(N2CCN(CCO)CC2)cc1 ZINC000019785883 536699276 /nfs/dbraw/zinc/69/92/76/536699276.db2.gz AJZAHQQLJODCBP-UHFFFAOYSA-N 0 1 236.315 0.810 50 10 BCCAMN Cc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)o1 ZINC000022016916 178354588 /nfs/dbraw/zinc/35/45/88/178354588.db2.gz YHRBDTFSELRHDT-NSCUHMNNSA-N 0 1 246.222 0.894 50 10 BCCAMN CN1C(=O)NC(=O)/C(=C/c2ccco2)C1=O ZINC000004764574 342751784 /nfs/dbraw/zinc/75/17/84/342751784.db2.gz TZPXMOQLOJHEJT-ALCCZGGFSA-N 0 1 220.184 0.371 50 10 BCCAMN O=C1NC(=O)C(=Cc2ccco2)C(=O)N1 ZINC000009045621 342807394 /nfs/dbraw/zinc/80/73/94/342807394.db2.gz XDWMFQLVGXHUJV-UHFFFAOYSA-N 0 1 206.157 0.869 50 10 BCCAMN N[C@]1(C(=O)[O-])CC[N@@H+](Cc2ccccc2O)C1 ZINC000067677077 398329291 /nfs/dbraw/zinc/32/92/91/398329291.db2.gz PSJDXWDEGSFFHV-GFCCVEGCSA-N 0 1 236.271 0.380 50 10 BCCAMN [NH3+][C@]1(C(=O)[O-])CCN(Cc2ccccc2O)C1 ZINC000067677077 398329293 /nfs/dbraw/zinc/32/92/93/398329293.db2.gz PSJDXWDEGSFFHV-GFCCVEGCSA-N 0 1 236.271 0.380 50 10 BCCAMN O=C1NC(=O)C(=Cc2ccc(Cl)o2)C(=O)N1 ZINC000005945278 351335361 /nfs/dbraw/zinc/33/53/61/351335361.db2.gz HLHOQFOBUUPLGU-UHFFFAOYSA-N 0 1 240.602 0.682 50 10 BCCAMN CC([N+](=O)[O-])[C@@]1(O)CC(=O)c2ccccc2C1=O ZINC000334160573 134160012 /nfs/dbraw/zinc/16/00/12/134160012.db2.gz HTEJQUKWBHHKMP-KRTXAFLBSA-N 0 1 249.222 0.852 50 10 BCCAMN CC([N+](=O)[O-])[C@@]1(O)CC(=O)c2ccccc2C1=O ZINC000334160574 134160018 /nfs/dbraw/zinc/16/00/18/134160018.db2.gz HTEJQUKWBHHKMP-MADCSZMMSA-N 0 1 249.222 0.852 50 10 BCCAMN Cc1[nH]n(-c2ccc(N)cc2)c(=O)c1CCO ZINC000100809925 168133920 /nfs/dbraw/zinc/13/39/20/168133920.db2.gz DPPAGCJVWKAMJW-LLVKDONJSA-N 0 1 233.271 0.990 50 10 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