smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc[nH+]c1[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 ZINC000009337969 204363198 /nfs/dbraw/zinc/36/31/98/204363198.db2.gz YDLPXUDKDWQFCS-CQSZACIVSA-N 1 2 350.382 0.891 50 30 FCEALO Cc1nc(NC2=NCN(CC[NH+]3CCOCC3)CN2)nc2ccccc12 ZINC000019324129 487602889 /nfs/dbraw/zinc/60/28/89/487602889.db2.gz HZRAWTNRMGHLQS-UHFFFAOYSA-N 1 2 355.446 0.668 50 30 FCEALO Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc(N)cc(C)[nH+]3)CC2)o1 ZINC000031529779 487760602 /nfs/dbraw/zinc/76/06/02/487760602.db2.gz FSSLAOWGUHFTLP-UHFFFAOYSA-N 1 2 373.442 0.976 50 30 FCEALO C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cn(CC[NH+]2CCOCC2)nn1 ZINC000019742427 527038724 /nfs/dbraw/zinc/03/87/24/527038724.db2.gz IBCMHAYDHKRVCM-OAHLLOKOSA-N 1 2 363.462 0.612 50 30 FCEALO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 ZINC000004812851 204165902 /nfs/dbraw/zinc/16/59/02/204165902.db2.gz WCNJCOKWSOBXAF-VCHYOVAHSA-N 1 2 355.402 0.483 50 30 FCEALO Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=[NH2+])c2cccnc2)cc1 ZINC000004723536 229147516 /nfs/dbraw/zinc/14/75/16/229147516.db2.gz XVQCGQHHHPKPDI-UHFFFAOYSA-N 1 2 362.411 0.874 50 30 FCEALO C[C@@H](O)[C@@H]1CCN(C(=O)Nc2ccnc(C(=O)N3CC[NH+](C)CC3)c2)C1 ZINC000329826444 489039742 /nfs/dbraw/zinc/03/97/42/489039742.db2.gz IMIYBKPBDARUDY-ZIAGYGMSSA-N 1 2 361.446 0.717 50 30 FCEALO Cn1c(C[N@H+](C)CCO)nnc1C1CCN(c2cc(C#N)ccn2)CC1 ZINC000077285899 536391775 /nfs/dbraw/zinc/39/17/75/536391775.db2.gz XBRZMJBTLHHLPF-UHFFFAOYSA-N 1 2 355.446 0.890 50 30 FCEALO Cn1c(C[N@@H+](C)CCO)nnc1C1CCN(c2cc(C#N)ccn2)CC1 ZINC000077285899 536391777 /nfs/dbraw/zinc/39/17/77/536391777.db2.gz XBRZMJBTLHHLPF-UHFFFAOYSA-N 1 2 355.446 0.890 50 30 FCEALO Cc1ccc2nc3c(cc(C#N)c(=O)n3CC[NH+]3CCOCC3)c(=O)n2c1 ZINC000020518979 487611273 /nfs/dbraw/zinc/61/12/73/487611273.db2.gz KHDOHSDVXGIOCI-UHFFFAOYSA-N 1 2 365.393 0.522 50 30 FCEALO C=C(C)CNc1nc(N)[nH+]c2c1CCN(C(=O)C[C@@H]1CCC(=O)N1)CC2 ZINC000072456654 488381417 /nfs/dbraw/zinc/38/14/17/488381417.db2.gz DSXTXWNRJQRJAS-LBPRGKRZSA-N 1 2 358.446 0.643 50 30 FCEALO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cc(C#N)c(=O)[nH]c2C)C[N@@H+]1CC(C)C ZINC000092061920 488473572 /nfs/dbraw/zinc/47/35/72/488473572.db2.gz LXENKJOUXWYPKD-HOCLYGCPSA-N 1 2 373.457 0.932 50 30 FCEALO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cc(C#N)c(=O)[nH]c2C)C[N@H+]1CC(C)C ZINC000092061920 488473575 /nfs/dbraw/zinc/47/35/75/488473575.db2.gz LXENKJOUXWYPKD-HOCLYGCPSA-N 1 2 373.457 0.932 50 30 FCEALO Cc1c(C[N@@H+]2CCn3nc(CCC(=O)NCCO)cc3C2)cc(C#N)n1C ZINC000091440338 525709689 /nfs/dbraw/zinc/70/96/89/525709689.db2.gz BNPXANZVFTUVLF-UHFFFAOYSA-N 1 2 370.457 0.459 50 30 FCEALO Cc1c(C[N@H+]2CCn3nc(CCC(=O)NCCO)cc3C2)cc(C#N)n1C ZINC000091440338 525709701 /nfs/dbraw/zinc/70/97/01/525709701.db2.gz BNPXANZVFTUVLF-UHFFFAOYSA-N 1 2 370.457 0.459 50 30 FCEALO Cn1c(C[N@H+](C)CCO)nnc1C1CCN(c2ncccc2C#N)CC1 ZINC000077377305 536392197 /nfs/dbraw/zinc/39/21/97/536392197.db2.gz JRKAAPHUKNLEMP-UHFFFAOYSA-N 1 2 355.446 0.890 50 30 FCEALO Cn1c(C[N@@H+](C)CCO)nnc1C1CCN(c2ncccc2C#N)CC1 ZINC000077377305 536392199 /nfs/dbraw/zinc/39/21/99/536392199.db2.gz JRKAAPHUKNLEMP-UHFFFAOYSA-N 1 2 355.446 0.890 50 30 FCEALO CNc1cc(N2CCC[C@@H]2CNC(=O)N2CC[C@](F)(CO)C2)nc[nH+]1 ZINC000328726384 546520208 /nfs/dbraw/zinc/52/02/08/546520208.db2.gz ZOIDIMQKCRXBHQ-MLGOLLRUSA-N 1 2 352.414 0.807 50 30 FCEALO CNc1cc(N2CCC[C@@H]2CNC(=O)N2CC[C@](F)(CO)C2)[nH+]cn1 ZINC000328726384 546520209 /nfs/dbraw/zinc/52/02/09/546520209.db2.gz ZOIDIMQKCRXBHQ-MLGOLLRUSA-N 1 2 352.414 0.807 50 30 FCEALO N#Cc1cccnc1N1C[C@H]2OC(=O)N(CCC[NH+]3CCOCC3)[C@H]2C1 ZINC000067842988 205396761 /nfs/dbraw/zinc/39/67/61/205396761.db2.gz CJYDHZLEFIZPCX-JKSUJKDBSA-N 1 2 357.414 0.685 50 30 FCEALO Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1C[C@H](NC(=O)c2cc(C#N)c[nH]2)C1 ZINC000244723930 206556338 /nfs/dbraw/zinc/55/63/38/206556338.db2.gz MKIQEQONOGVKAH-JOCQHMNTSA-N 1 2 350.386 0.936 50 30 FCEALO C=CC[C@]1(CO)CCCN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000092062301 132303865 /nfs/dbraw/zinc/30/38/65/132303865.db2.gz RPXGYBTVRMXTBU-IBGZPJMESA-N 1 2 359.474 0.776 50 30 FCEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@H](c2[nH+]ccn2CC(N)=O)C1 ZINC000095518941 488486176 /nfs/dbraw/zinc/48/61/76/488486176.db2.gz QHLOHQGQDNNYOG-LBPRGKRZSA-N 1 2 368.397 0.669 50 30 FCEALO C[C@H](O)[C@H]1CCN(C(=O)Nc2ccnc(C(=O)N3CC[NH+](C)CC3)c2)C1 ZINC000329826441 489040071 /nfs/dbraw/zinc/04/00/71/489040071.db2.gz IMIYBKPBDARUDY-KBPBESRZSA-N 1 2 361.446 0.717 50 30 FCEALO C=CCN(c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)S(C)(=O)=O ZINC000019991423 518807994 /nfs/dbraw/zinc/80/79/94/518807994.db2.gz ARAHDGFRUWPDIZ-UHFFFAOYSA-N 1 2 367.471 0.701 50 30 FCEALO O=C([C@@H](O)CO)[C@@H](O)C(=CNNc1ccccc1)[NH2+]Nc1ccccc1 ZINC000015922353 527612159 /nfs/dbraw/zinc/61/21/59/527612159.db2.gz BZVNQJMWJJOFFB-XCKKVAPASA-N 1 2 358.398 0.627 50 30 FCEALO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cnn(CC(=O)Nc2cccnc2)c1 ZINC000072270393 488379519 /nfs/dbraw/zinc/37/95/19/488379519.db2.gz LQRUZCYXTGAIBW-INIZCTEOSA-N 1 2 352.398 0.953 50 30 FCEALO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cnn(CC(=O)Nc2cccnc2)c1 ZINC000072270393 488379520 /nfs/dbraw/zinc/37/95/20/488379520.db2.gz LQRUZCYXTGAIBW-INIZCTEOSA-N 1 2 352.398 0.953 50 30 FCEALO N#CC1(C(=O)N[C@H]2C[N@@H+](CC(N)=O)C[C@@H]2c2ccccc2)CCOCC1 ZINC000091831006 488470797 /nfs/dbraw/zinc/47/07/97/488470797.db2.gz IHTISYYBBQHCFH-CVEARBPZSA-N 1 2 356.426 0.376 50 30 FCEALO N#CC1(C(=O)N[C@H]2C[N@H+](CC(N)=O)C[C@@H]2c2ccccc2)CCOCC1 ZINC000091831006 488470800 /nfs/dbraw/zinc/47/08/00/488470800.db2.gz IHTISYYBBQHCFH-CVEARBPZSA-N 1 2 356.426 0.376 50 30 FCEALO C=C(C)Cn1c(SCC[NH+]2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000019973494 518640960 /nfs/dbraw/zinc/64/09/60/518640960.db2.gz OCHQTASWHFGVJF-UHFFFAOYSA-N 1 2 365.459 0.424 50 30 FCEALO Cn1cc[nH+]c1[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 ZINC000009337970 204363283 /nfs/dbraw/zinc/36/32/83/204363283.db2.gz YDLPXUDKDWQFCS-AWEZNQCLSA-N 1 2 350.382 0.891 50 30 FCEALO CS(=O)(=O)N1CCc2[nH]c[nH+]c2C12CCN(c1cc(C#N)ccn1)CC2 ZINC000092038138 132205660 /nfs/dbraw/zinc/20/56/60/132205660.db2.gz JRBYSFOTZKPXPD-UHFFFAOYSA-N 1 2 372.454 0.990 50 30 FCEALO C=C(C)CNc1nc(N)[nH+]c2c1CCN(C(=O)C[C@H]1CCC(=O)N1)CC2 ZINC000072456656 488381298 /nfs/dbraw/zinc/38/12/98/488381298.db2.gz DSXTXWNRJQRJAS-GFCCVEGCSA-N 1 2 358.446 0.643 50 30 FCEALO CC1([NH+]2CCOCC2)CCN(S(=O)(=O)c2cccnc2C#N)CC1 ZINC000528535083 490807114 /nfs/dbraw/zinc/80/71/14/490807114.db2.gz DQCBQGBMHBPWAZ-UHFFFAOYSA-N 1 2 350.444 0.829 50 30 FCEALO O=C([C@H](O)C(=CNNc1ccccc1)[NH2+]Nc1ccccc1)[C@@H](O)CO ZINC000107892860 527611872 /nfs/dbraw/zinc/61/18/72/527611872.db2.gz BZVNQJMWJJOFFB-QELBGXIZSA-N 1 2 358.398 0.627 50 30 FCEALO Cc1ccc2nc3c(cc(C#N)c(=N)n3CC[NH+]3CCOCC3)c(=O)n2c1 ZINC000000788673 487469711 /nfs/dbraw/zinc/46/97/11/487469711.db2.gz RTPLYEILBOGFMV-UHFFFAOYSA-N 1 2 364.409 0.641 50 30 FCEALO N#CC1C(=O)NC(N2CCN(c3ncccn3)CC2)=[NH+]C12CCCCC2 ZINC000009419747 487525847 /nfs/dbraw/zinc/52/58/47/487525847.db2.gz DVTCAQLRKGHSSE-CQSZACIVSA-N 1 2 353.430 0.927 50 30 FCEALO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000011717577 487545422 /nfs/dbraw/zinc/54/54/22/487545422.db2.gz ADCNBQVERTVOSD-LBPRGKRZSA-N 1 2 350.444 0.899 50 30 FCEALO O=C([C@@H](O)CO)[C@@H](O)C(=CNNc1ccccc1)[NH2+]Nc1ccccc1 ZINC000014712143 527611976 /nfs/dbraw/zinc/61/19/76/527611976.db2.gz BZVNQJMWJJOFFB-GYUTXDBCSA-N 1 2 358.398 0.627 50 30 FCEALO CC(C)(O)C#Cc1cccc(C(=O)N2CC[NH+](CCn3cncn3)CC2)c1 ZINC000952979345 1206217019 /nfs/dbraw/zinc/21/70/19/1206217019.db2.gz XTEXCMMKYKZPNV-UHFFFAOYSA-N 1 2 367.453 0.859 50 30 FCEALO Cc1ccc(C#N)c(N2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)n1 ZINC000067852494 205397232 /nfs/dbraw/zinc/39/72/32/205397232.db2.gz AISWEGCCSDIPEH-DLBZAZTESA-N 1 2 371.441 0.993 50 30 FCEALO C#CCNC(=O)N[C@@]1(C(=O)NCC[NH+]2CCOCC2)CCc2ccccc21 ZINC000072293076 488379429 /nfs/dbraw/zinc/37/94/29/488379429.db2.gz CUTVYGPNBYGSHJ-FQEVSTJZSA-N 1 2 370.453 0.209 50 30 FCEALO COCCNC(=O)[C@@H]1CC(=O)N(C2C[NH+](Cc3ccc(C#N)cc3)C2)C1 ZINC000581805338 1198964127 /nfs/dbraw/zinc/96/41/27/1198964127.db2.gz YDINRXYJCYIIKH-MRXNPFEDSA-N 1 2 356.426 0.354 50 30 FCEALO N#Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)N3CCCC3)CC2)cc1 ZINC000032777713 208044256 /nfs/dbraw/zinc/04/42/56/208044256.db2.gz BGSORQVJCGBGGE-UHFFFAOYSA-N 1 2 364.471 0.895 50 30 FCEALO C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(CCO)CC2)c(OC)c1 ZINC000019790808 487608075 /nfs/dbraw/zinc/60/80/75/487608075.db2.gz MCRUFPKOQJVEFF-QGZVFWFLSA-N 1 2 350.459 0.773 50 30 FCEALO C[C@@H](C(=O)Nc1sccc1C#N)N1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000022805291 487624509 /nfs/dbraw/zinc/62/45/09/487624509.db2.gz DDZPZKGDJFBHFZ-LBPRGKRZSA-N 1 2 361.471 0.843 50 30 FCEALO CCNS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@H]2CCCn3cc[nH+]c32)C1 ZINC000329094331 488968377 /nfs/dbraw/zinc/96/83/77/488968377.db2.gz AXNYEABEKDLWQR-CHWSQXEVSA-N 1 2 355.464 0.688 50 30 FCEALO CC1([NH+]2CCOCC2)CCN(S(=O)(=O)c2cncc(C#N)c2)CC1 ZINC000528540265 490807592 /nfs/dbraw/zinc/80/75/92/490807592.db2.gz YXJVWJLZAIJVMK-UHFFFAOYSA-N 1 2 350.444 0.829 50 30 FCEALO Cn1c(=O)c(C#N)c(N2CCC(CCCn3cc[nH+]c3)CC2)n(C)c1=O ZINC000611932104 491883629 /nfs/dbraw/zinc/88/36/29/491883629.db2.gz LAZOAEHYFBJHNA-UHFFFAOYSA-N 1 2 356.430 0.849 50 30 FCEALO CC(C)(C)c1cc(C=NNC2=NCCN2)c(O)c(C=NNC2=[NH+]CCN2)c1 ZINC000225438270 518991253 /nfs/dbraw/zinc/99/12/53/518991253.db2.gz YZSNVNIXIFDGGE-HIWNQQMRSA-N 1 2 370.461 0.455 50 30 FCEALO C=CC[N@H+]1C[C@@H]2CN(c3cc(N4CCOCC4)[nH+]cn3)C[C@]2(C(=O)[O-])C1 ZINC000091593662 534855313 /nfs/dbraw/zinc/85/53/13/534855313.db2.gz YYXFJRCPSUZURW-RDTXWAMCSA-N 1 2 359.430 0.322 50 30 FCEALO C=CC[N@@H+]1C[C@@H]2CN(c3cc(N4CCOCC4)[nH+]cn3)C[C@]2(C(=O)[O-])C1 ZINC000091593662 534855318 /nfs/dbraw/zinc/85/53/18/534855318.db2.gz YYXFJRCPSUZURW-RDTXWAMCSA-N 1 2 359.430 0.322 50 30 FCEALO C=CC[N@H+]1C[C@@H]2CN(c3cc(N4CCOCC4)nc[nH+]3)C[C@]2(C(=O)[O-])C1 ZINC000091593662 534855321 /nfs/dbraw/zinc/85/53/21/534855321.db2.gz YYXFJRCPSUZURW-RDTXWAMCSA-N 1 2 359.430 0.322 50 30 FCEALO C=CC[N@@H+]1C[C@@H]2CN(c3cc(N4CCOCC4)nc[nH+]3)C[C@]2(C(=O)[O-])C1 ZINC000091593662 534855323 /nfs/dbraw/zinc/85/53/23/534855323.db2.gz YYXFJRCPSUZURW-RDTXWAMCSA-N 1 2 359.430 0.322 50 30 FCEALO Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000004685140 525495161 /nfs/dbraw/zinc/49/51/61/525495161.db2.gz LFOIZMBQINCSIW-UHFFFAOYSA-N 1 2 362.411 0.874 50 30 FCEALO O=C([C@H](O)C(=CNNc1ccccc1)[NH2+]Nc1ccccc1)[C@@H](O)CO ZINC000102311701 1199020559 /nfs/dbraw/zinc/02/05/59/1199020559.db2.gz BZVNQJMWJJOFFB-FZLBHLIOSA-N 1 2 358.398 0.627 50 30 FCEALO C=CC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OCC)cc1 ZINC000013371994 487562488 /nfs/dbraw/zinc/56/24/88/487562488.db2.gz RJKQZAZKXGZHQP-GJZGRUSLSA-N 1 2 359.469 0.800 50 30 FCEALO N#Cc1cc2c(=O)n3ccccc3nc2n(CC[NH+]2CCOCC2)c1=O ZINC000020503684 487611250 /nfs/dbraw/zinc/61/12/50/487611250.db2.gz MXDRIMMNVDLWSR-UHFFFAOYSA-N 1 2 351.366 0.213 50 30 FCEALO 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O=C([C@H](O)C(=CNNc1ccccc1)[NH2+]Nc1ccccc1)[C@@H](O)CO ZINC000102311691 1199020330 /nfs/dbraw/zinc/02/03/30/1199020330.db2.gz BZVNQJMWJJOFFB-WYFRLZQWSA-N 1 2 358.398 0.627 50 30 FCEALO C=CC[N@H+]1C[C@@H]2CN(c3cc(N)[nH+]c(N4CCCC4)n3)C[C@]2(C(=O)[O-])C1 ZINC000091440994 210070846 /nfs/dbraw/zinc/07/08/46/210070846.db2.gz IFUGPPHTILOABR-FZKQIMNGSA-N 1 2 358.446 0.668 50 30 FCEALO C=CC[N@@H+]1C[C@@H]2CN(c3cc(N)[nH+]c(N4CCCC4)n3)C[C@]2(C(=O)[O-])C1 ZINC000091440994 210070849 /nfs/dbraw/zinc/07/08/49/210070849.db2.gz IFUGPPHTILOABR-FZKQIMNGSA-N 1 2 358.446 0.668 50 30 FCEALO C=CC[N@H+]1C[C@@H]2CN(c3cc(N)nc(N4CCCC4)[nH+]3)C[C@]2(C(=O)[O-])C1 ZINC000091440994 210070854 /nfs/dbraw/zinc/07/08/54/210070854.db2.gz IFUGPPHTILOABR-FZKQIMNGSA-N 1 2 358.446 0.668 50 30 FCEALO C=CC[N@@H+]1C[C@@H]2CN(c3cc(N)nc(N4CCCC4)[nH+]3)C[C@]2(C(=O)[O-])C1 ZINC000091440994 210070858 /nfs/dbraw/zinc/07/08/58/210070858.db2.gz IFUGPPHTILOABR-FZKQIMNGSA-N 1 2 358.446 0.668 50 30 FCEALO 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FCEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CC[N@@H+](C)[C@]2(C1)CCNC(=O)CC2 ZINC000091586459 488465783 /nfs/dbraw/zinc/46/57/83/488465783.db2.gz UWSXKDLQTHPQGR-SFHVURJKSA-N 1 2 357.414 0.394 50 30 FCEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CC[N@H+](C)[C@]2(C1)CCNC(=O)CC2 ZINC000091586459 488465786 /nfs/dbraw/zinc/46/57/86/488465786.db2.gz UWSXKDLQTHPQGR-SFHVURJKSA-N 1 2 357.414 0.394 50 30 FCEALO C=CCn1c(SCC[NH+]2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000019973501 519235203 /nfs/dbraw/zinc/23/52/03/519235203.db2.gz QIAIGHZMYVVDRL-UHFFFAOYSA-N 1 2 351.432 0.034 50 30 FCEALO Cc1nc(C[N@@H+]2CC[C@@H](NC(=O)C3(C#N)CCOCC3)[C@H](O)C2)cs1 ZINC000299761387 526869239 /nfs/dbraw/zinc/86/92/39/526869239.db2.gz KYGPLXGLWVGJCD-HUUCEWRRSA-N 1 2 364.471 0.823 50 30 FCEALO Cc1nc(C[N@H+]2CC[C@@H](NC(=O)C3(C#N)CCOCC3)[C@H](O)C2)cs1 ZINC000299761387 526869244 /nfs/dbraw/zinc/86/92/44/526869244.db2.gz KYGPLXGLWVGJCD-HUUCEWRRSA-N 1 2 364.471 0.823 50 30 FCEALO C=CCC(O)(CC=C)[C@@H](C)NC(=O)Cn1nnnc1C[N@@H+](C)C(C)C ZINC000012481317 220000396 /nfs/dbraw/zinc/00/03/96/220000396.db2.gz NAXNNRQAXTXNBC-CQSZACIVSA-N 1 2 350.467 0.901 50 30 FCEALO C=CCC(O)(CC=C)[C@@H](C)NC(=O)Cn1nnnc1C[N@H+](C)C(C)C ZINC000012481317 220000399 /nfs/dbraw/zinc/00/03/99/220000399.db2.gz NAXNNRQAXTXNBC-CQSZACIVSA-N 1 2 350.467 0.901 50 30 FCEALO C[C@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000011717585 487545066 /nfs/dbraw/zinc/54/50/66/487545066.db2.gz ADCNBQVERTVOSD-GFCCVEGCSA-N 1 2 350.444 0.899 50 30 FCEALO CS(=O)(=O)N[C@@H]1CCC[N@H+](CC(=O)N(CCC#N)c2ccccc2)C1 ZINC000032916285 487786889 /nfs/dbraw/zinc/78/68/89/487786889.db2.gz ZWQZCSAAEKIUAT-OAHLLOKOSA-N 1 2 364.471 0.947 50 30 FCEALO CS(=O)(=O)N[C@@H]1CCC[N@@H+](CC(=O)N(CCC#N)c2ccccc2)C1 ZINC000032916285 487786894 /nfs/dbraw/zinc/78/68/94/487786894.db2.gz ZWQZCSAAEKIUAT-OAHLLOKOSA-N 1 2 364.471 0.947 50 30 FCEALO CCn1cc(C[N@@H+]2CCOC[C@@H]2CC(=O)N2CCC(O)CC2)cc1C#N ZINC000072421366 488380383 /nfs/dbraw/zinc/38/03/83/488380383.db2.gz 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