smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000002319537 204033590 /nfs/dbraw/zinc/03/35/90/204033590.db2.gz AWXFAHGKEJTZSI-NTEUORMPSA-N -2 0 368.345 1.620 50 10 FDCARL COc1cccc(/C=C2\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)c1 ZINC000004356821 206176828 /nfs/dbraw/zinc/17/68/28/206176828.db2.gz WHECEDBSMZOBPW-CHPNCVJKSA-N -2 0 367.404 1.824 50 10 FDCARL COc1cccc(/C=C2/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)c1 ZINC000032707969 519526422 /nfs/dbraw/zinc/52/64/22/519526422.db2.gz WHECEDBSMZOBPW-VUUNSECVSA-N -2 0 367.404 1.824 50 10 FDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S ZINC000005345458 204205254 /nfs/dbraw/zinc/20/52/54/204205254.db2.gz HPALZTMSGRCNPL-JTACMZLOSA-N -2 0 369.376 1.227 50 10 FDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000004357048 204135539 /nfs/dbraw/zinc/13/55/39/204135539.db2.gz WDMYRZCQEVNFIS-QFQXNISHSA-N -2 0 355.368 1.955 50 10 FDCARL O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000006101324 207128981 /nfs/dbraw/zinc/12/89/81/207128981.db2.gz NAGRQDUAHVOKDE-WPVMNKCKSA-N -2 0 352.393 1.601 50 10 FDCARL Cn1cccc1/C=C1/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C1=O ZINC000002428422 518242382 /nfs/dbraw/zinc/24/23/82/518242382.db2.gz GXXDZFIPOWKWKL-YIXGCBLDSA-N -2 0 354.409 1.544 50 10 FDCARL Nc1cc(S(=O)(=O)[O-])ccc1N=Nc1ccc(S(=O)(=O)[O-])cc1N ZINC000245240092 537655810 /nfs/dbraw/zinc/65/58/10/537655810.db2.gz OEBZNRCFIMLTMN-UHFFFAOYSA-N -2 0 372.384 1.760 50 10 FDCARL O=C([O-])C1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1 ZINC000004577195 207029398 /nfs/dbraw/zinc/02/93/98/207029398.db2.gz YVFMPXVMGPZCRS-UHFFFAOYSA-N -2 0 353.139 1.417 50 10 FDCARL O=C([O-])CCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=S ZINC000018154678 209605720 /nfs/dbraw/zinc/60/57/20/209605720.db2.gz XHSCKXIEKBBUBD-POHAHGRESA-N -2 0 354.365 1.976 50 10 FDCARL COc1cccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1OCC(=O)[O-] ZINC000002814456 518250854 /nfs/dbraw/zinc/25/08/54/518250854.db2.gz JILNJELCYYKXTA-GXDHUFHOSA-N -2 0 368.345 1.620 50 10 FDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\C=C\c2ccco2)SC1=S ZINC000027533591 519179466 /nfs/dbraw/zinc/17/94/66/519179466.db2.gz PLHJCQICLZZWLN-QJEJAACVSA-N -2 0 353.377 1.965 50 10 FDCARL Cn1cccc1/C=C1/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C1=O ZINC000002428420 206914856 /nfs/dbraw/zinc/91/48/56/206914856.db2.gz GXXDZFIPOWKWKL-HZAKCSEPSA-N -2 0 354.409 1.544 50 10 FDCARL O=C([O-])COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000020166246 518844681 /nfs/dbraw/zinc/84/46/81/518844681.db2.gz KTMFVRUUDZMGQQ-UHFFFAOYSA-N -2 0 369.127 1.502 50 10 FDCARL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)c1 ZINC000008306445 207227488 /nfs/dbraw/zinc/22/74/88/207227488.db2.gz RXFJRHCXIBPFBU-UHFFFAOYSA-N -3 0 370.273 1.092 50 10 FDCARL O=C([O-])COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000013343813 518657236 /nfs/dbraw/zinc/65/72/36/518657236.db2.gz LKQMHBRJMJFCSP-YHYXMXQVSA-N -2 0 353.377 1.436 50 10 FDCARL O=C([O-])COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000002119604 210380398 /nfs/dbraw/zinc/38/03/98/210380398.db2.gz LKQMHBRJMJFCSP-BJMVGYQFSA-N -2 0 353.377 1.436 50 10 FDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000001804921 518237150 /nfs/dbraw/zinc/23/71/50/518237150.db2.gz VGZOXHXPNQEYRK-UMYFRRCYSA-N -2 0 355.368 1.955 50 10 FDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000032707983 211555482 /nfs/dbraw/zinc/55/54/82/211555482.db2.gz WDMYRZCQEVNFIS-UMYFRRCYSA-N -2 0 355.368 1.955 50 10 FDCARL O=C([O-])CCN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)SC1=S ZINC000021548967 670677747 /nfs/dbraw/zinc/67/77/47/670677747.db2.gz XHSCKXIEKBBUBD-UXBLZVDNSA-N -2 0 354.365 1.976 50 10 FDCARL COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000015938864 211151022 /nfs/dbraw/zinc/15/10/22/211151022.db2.gz AXZMYXVZGXLQOY-GHXNOFRVSA-N -2 0 355.306 1.770 50 10 FDCARL O=C([O-])COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000004704645 518308147 /nfs/dbraw/zinc/30/81/47/518308147.db2.gz QRGFSCWVSONHQQ-UHFFFAOYSA-N -2 0 359.121 1.206 50 10 FDCARL COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc([N+](=O)[O-])c1[O-] ZINC000012416231 518610666 /nfs/dbraw/zinc/61/06/66/518610666.db2.gz YZKWLZSDKZNDKN-WTKPLQERSA-N -2 0 370.364 1.595 50 10 FDCARL O=C([O-])c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1O ZINC000019593751 518821277 /nfs/dbraw/zinc/82/12/77/518821277.db2.gz XCPKJANUUVYBPW-LCYFTJDESA-N -2 0 367.317 1.669 50 10 FDCARL O=C([O-])c1cc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1O ZINC000019804778 518838162 /nfs/dbraw/zinc/83/81/62/518838162.db2.gz BXUPROXBMVDVMM-UKTHLTGXSA-N -2 0 367.317 1.669 50 10 FDCARL COc1cccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1OCC(=O)[O-] ZINC000016228207 220181859 /nfs/dbraw/zinc/18/18/59/220181859.db2.gz JILNJELCYYKXTA-UVTDQMKNSA-N -2 0 368.345 1.620 50 10 FDCARL COc1cccc(/C=C2/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)c1 ZINC000032707967 519526462 /nfs/dbraw/zinc/52/64/62/519526462.db2.gz WHECEDBSMZOBPW-OTXQMUPVSA-N -2 0 367.404 1.824 50 10 FDCARL Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000002971981 219479388 /nfs/dbraw/zinc/47/93/88/219479388.db2.gz GXXXXQOYNQEMNT-UHFFFAOYSA-N -2 0 353.334 1.542 50 10 FDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000032707986 220671694 /nfs/dbraw/zinc/67/16/94/220671694.db2.gz WDMYRZCQEVNFIS-RAJVOEEQSA-N -2 0 355.368 1.955 50 10 FDCARL COc1cccc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)c1 ZINC000004356818 518296875 /nfs/dbraw/zinc/29/68/75/518296875.db2.gz WHECEDBSMZOBPW-OYUORYAFSA-N -2 0 367.404 1.824 50 10 FDCARL Cn1cccc1/C=C1\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C1=O ZINC000013786464 220094601 /nfs/dbraw/zinc/09/46/01/220094601.db2.gz GXXDZFIPOWKWKL-SBMLRHLQSA-N -2 0 354.409 1.544 50 10 FDCARL COc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1 ZINC000032508932 519509996 /nfs/dbraw/zinc/50/99/96/519509996.db2.gz OABCUNHCFKFKAY-OYUORYAFSA-N -2 0 367.404 1.824 50 10 FDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000004357050 518296671 /nfs/dbraw/zinc/29/66/71/518296671.db2.gz WDMYRZCQEVNFIS-JRZFIGEHSA-N -2 0 355.368 1.955 50 10 FDCARL COc1ccccc1/C=C1\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C1=O ZINC000003072283 204076811 /nfs/dbraw/zinc/07/68/11/204076811.db2.gz LECAJTBCYDRPJX-ISAHRAOESA-N -2 0 367.404 1.824 50 10 FDCARL COc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1 ZINC000001909850 206150699 /nfs/dbraw/zinc/15/06/99/206150699.db2.gz OABCUNHCFKFKAY-OTXQMUPVSA-N -2 0 367.404 1.824 50 10 FDCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000006101323 204237664 /nfs/dbraw/zinc/23/76/64/204237664.db2.gz NAGRQDUAHVOKDE-LKJZUNMESA-N -2 0 352.393 1.601 50 10 FDCARL O=C([O-])c1cc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1O ZINC000100640805 132233140 /nfs/dbraw/zinc/23/31/40/132233140.db2.gz BXUPROXBMVDVMM-LCYFTJDESA-N -2 0 367.317 1.669 50 10 FDCARL O=C([O-])CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])SC1=S ZINC000017837801 518787517 /nfs/dbraw/zinc/78/75/17/518787517.db2.gz AMULDEZAZWHPAE-POHAHGRESA-N -2 0 354.365 1.976 50 10 FDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000002393932 204038067 /nfs/dbraw/zinc/03/80/67/204038067.db2.gz BTJROYZAVDIBEQ-JRZFIGEHSA-N -2 0 355.368 1.955 50 10 FDCARL O=C([O-])c1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000004291560 206172955 /nfs/dbraw/zinc/17/29/55/206172955.db2.gz XIPYOAWMPPCVRR-YFHOEESVSA-N -2 0 373.433 1.474 50 10 FDCARL O=C([O-])c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000019117588 518802740 /nfs/dbraw/zinc/80/27/40/518802740.db2.gz ORNIUWYQAKJQKZ-UVTDQMKNSA-N -2 0 351.318 1.964 50 10 FDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\C=C\c2ccco2)SC1=S ZINC000002441247 204040062 /nfs/dbraw/zinc/04/00/62/204040062.db2.gz 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O=C([O-])c1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1ccccc1 ZINC000004724887 204159408 /nfs/dbraw/zinc/15/94/08/204159408.db2.gz TZHAPLDWNCXBBP-UHFFFAOYSA-N -2 0 366.329 1.713 50 10 FDCARL O=C([O-])c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000019681504 518824404 /nfs/dbraw/zinc/82/44/04/518824404.db2.gz JEQGOBWWFNTNPB-JLHYYAGUSA-N -2 0 351.318 1.964 50 10 FDCARL CN1C(=O)[N-]C(=O)/C(=C/c2cc(Br)cc(Cl)c2[O-])C1=O ZINC000022135345 518891899 /nfs/dbraw/zinc/89/18/99/518891899.db2.gz AIIYZDWZJMVCHU-CLTKARDFSA-N -2 0 359.563 1.900 50 10 FDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000001804924 206895831 /nfs/dbraw/zinc/89/58/31/206895831.db2.gz VGZOXHXPNQEYRK-JRZFIGEHSA-N -2 0 355.368 1.955 50 10 FDCARL O=C([O-])COc1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000004493733 207022774 /nfs/dbraw/zinc/02/27/74/207022774.db2.gz JLWMUSJVAHKULF-UHFFFAOYSA-N -2 0 365.392 1.956 50 10 FDCARL CN1C(=O)[N-]C(=O)/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000002258628 518241013 /nfs/dbraw/zinc/24/10/13/518241013.db2.gz ZHMUIMWZJVYYQK-FARCUNLSSA-N -2 0 373.148 1.548 50 10 FDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S ZINC000005345457 207094401 /nfs/dbraw/zinc/09/44/01/207094401.db2.gz HPALZTMSGRCNPL-KMFAHORVSA-N -2 0 369.376 1.227 50 10 FDCARL O=C([O-])c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1O ZINC000100442206 570557781 /nfs/dbraw/zinc/55/77/81/570557781.db2.gz XCPKJANUUVYBPW-UKTHLTGXSA-N -2 0 367.317 1.669 50 10 FDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000001804922 206896036 /nfs/dbraw/zinc/89/60/36/206896036.db2.gz VGZOXHXPNQEYRK-QFQXNISHSA-N -2 0 355.368 1.955 50 10 FDCARL COCCCN1C(=O)[N-]C(=O)C(=C([O-])C=Cc2ccc(N(C)C)cc2)C1=O ZINC000101382924 209225626 /nfs/dbraw/zinc/22/56/26/209225626.db2.gz UDRMYPLBDXPWDV-MZSNXBIOSA-N -2 0 373.409 1.693 50 10 FDCARL O=C([O-])COc1ccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1 ZINC000009058720 210248428 /nfs/dbraw/zinc/24/84/28/210248428.db2.gz GCVIRKUXVLVWNL-GDNBJRDFSA-N 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