smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCC[N-]S(=O)(=O)c1ccc(Cl)c2nonc21)c1ccccn1 ZINC000012409855 530133641 /nfs/dbraw/zinc/13/36/41/530133641.db2.gz GZTMZTRBGDWJGJ-UHFFFAOYSA-N -1 3 381.801 0.980 50 0 GCAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)Nc1cccc(-n2cnnc2)c1 ZINC000033201126 530211586 /nfs/dbraw/zinc/21/15/86/530211586.db2.gz GPUFFJXGVBXIRK-UHFFFAOYSA-N -1 3 391.185 0.519 50 0 GCAAHM CC(=O)Nc1ncc(S(=O)(=O)[N-]CCn2cnc3sccc3c2=O)s1 ZINC000238967773 530600204 /nfs/dbraw/zinc/60/02/04/530600204.db2.gz ZCSVHTUZRRWGEQ-UHFFFAOYSA-N -1 3 399.479 0.851 50 0 GCAAHM O=S(=O)([N-]C1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccc(F)cc1F ZINC000575414783 530686889 /nfs/dbraw/zinc/68/68/89/530686889.db2.gz SIDHYGADVASORC-ZDUSSCGKSA-N -1 3 394.465 0.895 50 0 GCAAHM O=C1C[C@@H](Nc2c[nH]c(=O)[n-]c2=O)C(=O)N1c1ccc(Br)cc1 ZINC000106829399 530778812 /nfs/dbraw/zinc/77/88/12/530778812.db2.gz KZDHGGOGGXQODG-SECBINFHSA-N -1 3 379.170 0.570 50 0 GCAAHM CCNC(=O)NC(=O)[C@@H](C)OC(=O)C[N-]S(=O)(=O)/C=C/c1ccc(C)cc1 ZINC000014085921 210101077 /nfs/dbraw/zinc/10/10/77/210101077.db2.gz XZAKYBZANIZLRK-WTNCMQEWSA-N -1 3 397.453 0.663 50 0 GCAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCCCN1CCOCC1 ZINC000021052137 530921347 /nfs/dbraw/zinc/92/13/47/530921347.db2.gz MNUSGOJYEULXNQ-OAHLLOKOSA-N -1 3 389.543 0.890 50 0 GCAAHM Cn1c(N)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c(=O)n(C)c1=O ZINC000004270189 530942412 /nfs/dbraw/zinc/94/24/12/530942412.db2.gz BRUABWMQUJOSJJ-UHFFFAOYSA-N -1 3 389.231 0.230 50 0 GCAAHM CC(C)(C)NC(=O)NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1 ZINC000003365522 204001558 /nfs/dbraw/zinc/00/15/58/204001558.db2.gz KEGSWLPPIRNWJQ-MDZDMXLPSA-N -1 3 397.453 0.744 50 0 GCAAHM COC(=O)[C@@]([O-])(c1c(N)n(-c2ccccc2OC)c(=O)[nH]c1=O)C(F)(F)F ZINC000006658121 204189106 /nfs/dbraw/zinc/18/91/06/204189106.db2.gz IDUBLFJPIBNCBG-AWEZNQCLSA-N -1 3 389.286 0.040 50 0 GCAAHM C[C@H](NC(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1)c1nn[n-]n1 ZINC000067852479 205264682 /nfs/dbraw/zinc/26/46/82/205264682.db2.gz PDFTXOWUQGNCAB-AWEZNQCLSA-N -1 3 396.455 0.997 50 0 GCAAHM NS(=O)(=O)CCCC(=O)N1CCc2c(nc(-c3ccccc3)[n-]c2=O)C1 ZINC000071753526 205292246 /nfs/dbraw/zinc/29/22/46/205292246.db2.gz DFGBTHRDMQQVPR-UHFFFAOYSA-N -1 3 376.438 0.390 50 0 GCAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CCN(CCO)CC1 ZINC000072404250 205344981 /nfs/dbraw/zinc/34/49/81/205344981.db2.gz DXHNVECQRGXQAR-CYBMUJFWSA-N -1 3 379.413 0.055 50 0 GCAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CCN(CCO)CC1 ZINC000072404249 205345819 /nfs/dbraw/zinc/34/58/19/205345819.db2.gz DXHNVECQRGXQAR-ZDUSSCGKSA-N -1 3 379.413 0.055 50 0 GCAAHM CCCN1CCN(C(=O)c2cc(=O)c3ccccc3[n-]2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072419507 205347445 /nfs/dbraw/zinc/34/74/45/205347445.db2.gz SLXIKUJDTJRYGH-SJORKVTESA-N -1 3 389.477 0.862 50 0 GCAAHM O=C(CCc1cc2n(n1)CCNC2)N1CCc2c(=O)[n-]c(CC3CC3)nc2C1 ZINC000072418712 205347556 /nfs/dbraw/zinc/34/75/56/205347556.db2.gz MTFLMSPGDDVSNV-UHFFFAOYSA-N -1 3 382.468 0.540 50 0 GCAAHM O=C(Cn1nc(-n2ccc3ccccc32)ccc1=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000225614236 206060877 /nfs/dbraw/zinc/06/08/77/206060877.db2.gz YCZPICMXVFBPTL-UHFFFAOYSA-N -1 3 378.348 0.203 50 0 GCAAHM CCNC(=O)NC(=O)[C@@H](C)OC(=O)C[N-]S(=O)(=O)/C=C\c1ccc(C)cc1 ZINC000096448515 211340872 /nfs/dbraw/zinc/34/08/72/211340872.db2.gz XZAKYBZANIZLRK-ASCRHOAZSA-N -1 3 397.453 0.663 50 0 GCAAHM COc1ccc(CCNC(=O)CN2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)[O-])C2)cc1 ZINC000096148329 211309796 /nfs/dbraw/zinc/30/97/96/211309796.db2.gz CNZFRDONXJOEBI-OXQOHEQNSA-N -1 3 389.452 0.219 50 0 GCAAHM CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1cnc(C)[n-]c1=O)CC2 ZINC000095526810 211271555 /nfs/dbraw/zinc/27/15/55/211271555.db2.gz DZEKLMJVCYICKR-UHFFFAOYSA-N -1 3 384.440 0.728 50 0 GCAAHM CCC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)c1cnc(C)[n-]c1=O)CC2 ZINC000095526810 211271559 /nfs/dbraw/zinc/27/15/59/211271559.db2.gz DZEKLMJVCYICKR-UHFFFAOYSA-N -1 3 384.440 0.728 50 0 GCAAHM CCC(=O)N1CCN(Cc2ccc(-c3nnn[n-]3)cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000095522774 211270216 /nfs/dbraw/zinc/27/02/16/211270216.db2.gz XRHFSTQNUAGHGN-LSDHHAIUSA-N -1 3 390.469 0.087 50 0 GCAAHM CCC(=O)N1CCN(Cc2ccc(-c3nn[n-]n3)cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000095522774 211270219 /nfs/dbraw/zinc/27/02/19/211270219.db2.gz XRHFSTQNUAGHGN-LSDHHAIUSA-N -1 3 390.469 0.087 50 0 GCAAHM Cc1nn2c([n-]1)nc(CN1CC[C@H](N3CCOCC3)[C@H](CCCO)C1)cc2=O ZINC000091966308 211211557 /nfs/dbraw/zinc/21/15/57/211211557.db2.gz GPLLZOKLXLXNQF-WBVHZDCISA-N -1 3 390.488 0.434 50 0 GCAAHM CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cnc[n-]c2=O)CN1Cc1ccsc1 ZINC000091586069 211196942 /nfs/dbraw/zinc/19/69/42/211196942.db2.gz MWMYJLRSLIVIHU-OCCSQVGLSA-N -1 3 375.454 0.340 50 0 GCAAHM CCCCN1C[C@]2(CCCN(C(=O)Cc3c[nH]c(=O)[n-]c3=O)C2)CCC1=O ZINC000091587157 211195795 /nfs/dbraw/zinc/19/57/95/211195795.db2.gz IFKUTWHHBGXXQB-IBGZPJMESA-N -1 3 376.457 0.637 50 0 GCAAHM CCOCCS(=O)(=O)[N-]CC(=O)Nc1ccc2ccn(CC(=O)NC)c2c1 ZINC000079097127 211153907 /nfs/dbraw/zinc/15/39/07/211153907.db2.gz MFAAVGXLQBZRBM-UHFFFAOYSA-N -1 3 396.469 0.282 50 0 GCAAHM Cc1cc(C[N-]S(=O)(=O)c2ccc3c(c2)CCN(C(=O)[C@H](C)O)C3)no1 ZINC000077453875 211134233 /nfs/dbraw/zinc/13/42/33/211134233.db2.gz XGXHUVRTJSNAKM-LBPRGKRZSA-N -1 3 379.438 0.727 50 0 GCAAHM Nc1cc(=O)[n-]c(CCNC(=O)C[C@@H]2C(=O)NCCN2CC2CCCCC2)n1 ZINC000072149530 211075307 /nfs/dbraw/zinc/07/53/07/211075307.db2.gz NDNBLXSXCSQNNO-CQSZACIVSA-N -1 3 390.488 0.194 50 0 GCAAHM CN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)NCc1cc(=O)[n-]cn1)CO2 ZINC000071422110 211049954 /nfs/dbraw/zinc/04/99/54/211049954.db2.gz MKFDVWGTPWKRDG-CQSZACIVSA-N -1 3 385.424 0.375 50 0 GCAAHM O=c1cc(CNC[C@]2(O)CCCN(Cc3cccc(F)c3F)C2=O)nc[n-]1 ZINC000067675541 211014805 /nfs/dbraw/zinc/01/48/05/211014805.db2.gz SZUHWTSQDKZBPX-GOSISDBHSA-N -1 3 378.379 0.691 50 0 GCAAHM Cn1c(=O)[n-]c(=O)c2cc(S(=O)(=O)N3CCCc4cc(F)ccc43)cnc21 ZINC000069947996 136165254 /nfs/dbraw/zinc/16/52/54/136165254.db2.gz CSTRAXANKRPNEN-UHFFFAOYSA-N -1 3 390.396 0.902 50 0 GCAAHM Cc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)C[C@H]2C)cc1 ZINC000002926013 136193548 /nfs/dbraw/zinc/19/35/48/136193548.db2.gz URFLYIQKQJNFKX-GFCCVEGCSA-N -1 3 378.454 0.579 50 0 GCAAHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)[C@@H](Cc1ccccc1)n1cnnn1)CC2 ZINC000426667378 534502314 /nfs/dbraw/zinc/50/23/14/534502314.db2.gz CRUPXTBKACMZPI-QGZVFWFLSA-N -1 3 379.424 0.888 50 0 GCAAHM CS(=O)(=O)N1C[C@H]2CN(Cc3ccc(-c4cc[nH]n4)o3)C[C@@]2(C(=O)[O-])C1 ZINC000096149255 570214925 /nfs/dbraw/zinc/21/49/25/570214925.db2.gz SCFBQBDARQBKSV-BDJLRTHQSA-N -1 3 380.426 0.448 50 0 GCAAHM COc1cccc(C(=O)NCC[N-]S(=O)(=O)c2cccc3nonc32)c1 ZINC000012321319 570312861 /nfs/dbraw/zinc/31/28/61/570312861.db2.gz FILZTRDVNYZXEW-UHFFFAOYSA-N -1 3 376.394 0.940 50 0 GCAAHM CC(C)c1nc(S(=O)(=O)[N-]Cc2nc(N(C)C)nc(N(C)C)n2)cn1C ZINC000575606671 570329898 /nfs/dbraw/zinc/32/98/98/570329898.db2.gz KJJPLWHHYCENJR-UHFFFAOYSA-N -1 3 382.494 0.339 50 0 GCAAHM COC(=O)c1ccc(OC)c(S(=O)(=O)N2CC(Cn3c([O-])coc3=O)C2)c1 ZINC000575616949 570359582 /nfs/dbraw/zinc/35/95/82/570359582.db2.gz RIGAULSBMMFSBQ-UHFFFAOYSA-N -1 3 398.393 0.081 50 0 GCAAHM O=C1[N-]C(=O)C2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)N1 ZINC000054535524 570381691 /nfs/dbraw/zinc/38/16/91/570381691.db2.gz LVQFWELYFMLJLL-UHFFFAOYSA-N -1 3 393.343 0.948 50 0 GCAAHM O=C(CSc1nc2c(cnn2CCO)c(=O)[n-]1)NCc1ccc(F)cc1 ZINC000033252524 570403516 /nfs/dbraw/zinc/40/35/16/570403516.db2.gz VHAPHCUBBKXNSI-UHFFFAOYSA-N -1 3 377.401 0.660 50 0 GCAAHM NC(=O)NC(=O)CCSc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1 ZINC000025166638 570407431 /nfs/dbraw/zinc/40/74/31/570407431.db2.gz KIRFHCSIMFEBQW-UHFFFAOYSA-N -1 3 390.425 0.369 50 0 GCAAHM COC(=O)[C@]([O-])(c1c(N)n(-c2ccccc2OC)c(=O)[nH]c1=O)C(F)(F)F ZINC000006658120 570486277 /nfs/dbraw/zinc/48/62/77/570486277.db2.gz IDUBLFJPIBNCBG-CQSZACIVSA-N -1 3 389.286 0.040 50 0 GCAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)NC(=O)NC(C)C)cc1 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XNUJERIKFUHBTN-FQEVSTJZSA-N -1 3 383.452 0.863 50 0 GCAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CCC[C@@H](c2nccn2Cc2ccccn2)C1 ZINC000091793988 571031241 /nfs/dbraw/zinc/03/12/41/571031241.db2.gz ZIAGKXYPGXZAKV-CQSZACIVSA-N -1 3 394.435 0.652 50 0 GCAAHM Cc1nc(C[N-]S(=O)(=O)c2cccc(C(=O)N3CCN(C)CC3)c2)no1 ZINC000095354759 571051666 /nfs/dbraw/zinc/05/16/66/571051666.db2.gz ISJYDHKVCINSGS-UHFFFAOYSA-N -1 3 379.442 0.244 50 0 GCAAHM CCc1nc(C)c(CC(=O)N2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)c(=O)[n-]1 ZINC000095355213 571051984 /nfs/dbraw/zinc/05/19/84/571051984.db2.gz OVFAGTQPWFTZLE-QWHCGFSZSA-N -1 3 382.486 0.066 50 0 GCAAHM Cc1nnc([C@H](C)[N-]S(=O)(=O)c2cccc(C(=O)N3CCOCC3)c2)o1 ZINC000095360160 571054528 /nfs/dbraw/zinc/05/45/28/571054528.db2.gz ZSIFXOULUBLFOT-NSHDSACASA-N -1 3 380.426 0.890 50 0 GCAAHM O=C(CN1CC(=O)[N-]C1=O)N1CCc2ccc(NC(=O)c3ccccn3)cc2C1 ZINC000095496494 571073898 /nfs/dbraw/zinc/07/38/98/571073898.db2.gz UIYRWFQZBOEDOB-UHFFFAOYSA-N -1 3 393.403 0.770 50 0 GCAAHM Cc1cc(=O)[n-]c(NCCNC(=O)NCC2CCN(C(=O)C(C)C)CC2)n1 ZINC000426597430 1195391981 /nfs/dbraw/zinc/39/19/81/1195391981.db2.gz QTHSFNVTCQCKOM-UHFFFAOYSA-N -1 3 378.477 1.096 50 0 GCAAHM CN(C)CCN(CC(=O)[O-])C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O ZINC000299746852 1199922388 /nfs/dbraw/zinc/92/23/88/1199922388.db2.gz BJLNAOYAYOKSPZ-SFHVURJKSA-N -1 3 394.403 0.068 50 0 GCAAHM COc1ccc(C)cc1N1C[C@@H](C(=O)N(CCN(C)C)CC(=O)[O-])CC1=O ZINC000299749618 1199922518 /nfs/dbraw/zinc/92/25/18/1199922518.db2.gz LAUVTKXNMLOKLO-AWEZNQCLSA-N -1 3 377.441 0.831 50 0 GCAAHM CN(C)C(=O)CCN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(CO)cc32)CC1 ZINC000032104516 1200137532 /nfs/dbraw/zinc/13/75/32/1200137532.db2.gz BPODAKYRQJPTEZ-LJQANCHMSA-N -1 3 388.468 0.882 50 0 GCAAHM O=C(c1nn(-c2ccc(F)cc2)c(=O)cc1[O-])N1CCO[C@H]2CCOC[C@@H]21 ZINC000816936688 1201416560 /nfs/dbraw/zinc/41/65/60/1201416560.db2.gz PACPLLMIADXLHE-ZFWWWQNUSA-N -1 3 375.356 0.504 50 0 GCAAHM O=C(c1nn(-c2ccc(F)cc2)c([O-])cc1=O)N1CCO[C@H]2CCOC[C@@H]21 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Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCc1cn2ccccc2n1 ZINC000023754572 570371753 /nfs/dbraw/zinc/37/17/53/570371753.db2.gz NKACGCOOVMZUQB-UHFFFAOYSA-N -1 3 396.451 0.812 50 0 GCAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCn1nc(C(F)(F)F)n(C)c1=O ZINC000090591392 570380917 /nfs/dbraw/zinc/38/09/17/570380917.db2.gz LWXBQVOUZGPEBR-UHFFFAOYSA-N -1 3 398.338 0.727 50 0 GCAAHM CCc1ccc(OC[C@@H](O)Cn2c3c([nH]c2=S)n(C)c(=O)[n-]c3=O)cc1 ZINC000100687609 570430918 /nfs/dbraw/zinc/43/09/18/570430918.db2.gz HRRZHOLKBWFIBF-NSHDSACASA-N -1 3 376.438 0.714 50 0 GCAAHM Cn1cnc(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2Oc2ccc(C(N)=O)cc2)c1 ZINC000223601937 570473576 /nfs/dbraw/zinc/47/35/76/570473576.db2.gz MFPNJEHVYMIKMI-ZIAGYGMSSA-N -1 3 380.426 0.034 50 0 GCAAHM Cc1nc(N2CCCC2)ncc1-c1cc(=O)[n-]c(N2CCC(C(N)=O)CC2)n1 ZINC000036235608 570561202 /nfs/dbraw/zinc/56/12/02/570561202.db2.gz TYAXQQGUAFHPHJ-UHFFFAOYSA-N -1 3 383.456 0.837 50 0 GCAAHM O=C(CNC(=O)Cn1nnc2ccccc2c1=O)Nc1cc(Cl)ccc1[O-] ZINC000036357288 570637509 /nfs/dbraw/zinc/63/75/09/570637509.db2.gz AIBRIPGTBJWMOH-UHFFFAOYSA-N -1 3 387.783 0.905 50 0 GCAAHM Cn1c(=O)c2c(=O)c([N+](=O)[O-])c(NNC(=O)c3ccccc3)[n-]c2n(C)c1=O ZINC000096593828 570647699 /nfs/dbraw/zinc/64/76/99/570647699.db2.gz DBNSJTSXLMTAAY-UHFFFAOYSA-N -1 3 386.324 0.003 50 0 GCAAHM CCNC(=O)NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccc(C)cc1 ZINC000007983628 570679752 /nfs/dbraw/zinc/67/97/52/570679752.db2.gz HAVQPRICFZDHBJ-CMDGGOBGSA-N -1 3 383.426 0.274 50 0 GCAAHM O=C(c1c[nH]c(=O)[n-]c1=O)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1 ZINC000067540559 570780996 /nfs/dbraw/zinc/78/09/96/570780996.db2.gz LUOJGAIFEUGCNR-UHFFFAOYSA-N -1 3 382.332 0.645 50 0 GCAAHM Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)CC2)c1 ZINC000002464864 570794797 /nfs/dbraw/zinc/79/47/97/570794797.db2.gz HNQWRECOENHWMH-UHFFFAOYSA-N -1 3 378.454 0.499 50 0 GCAAHM Cc1c(C(=O)NCc2cccnc2N2CCN(C)CC2)cnc2cc(=O)[n-]n21 ZINC000067895393 570796419 /nfs/dbraw/zinc/79/64/19/570796419.db2.gz GMVZTRPZEXLGLF-UHFFFAOYSA-N -1 3 381.440 0.408 50 0 GCAAHM COCC(=O)N[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cnc(C)[n-]c3=O)[C@H]2C1 ZINC000534582443 570903207 /nfs/dbraw/zinc/90/32/07/570903207.db2.gz FAYXOAAQIDCQDD-UVBSCNOISA-N -1 3 378.429 0.405 50 0 GCAAHM CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=S)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004004388 1200113324 /nfs/dbraw/zinc/11/33/24/1200113324.db2.gz YKDNCFTUUKOENT-YXCITZCRSA-N -1 3 386.382 0.230 50 0 GCAAHM COC(=O)Cc1cc(=O)[n-]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000009420576 1200381156 /nfs/dbraw/zinc/38/11/56/1200381156.db2.gz AVFQJDXSHVASKL-UHFFFAOYSA-N -1 3 386.408 0.536 50 0 GCAAHM O=C([O-])[C@H](CC(=O)Nc1nc2ccccc2s1)CN1CCN(CCO)CC1 ZINC000072405686 1200916517 /nfs/dbraw/zinc/91/65/17/1200916517.db2.gz WSTHTHLRILBEPU-CYBMUJFWSA-N -1 3 392.481 0.936 50 0 GCAAHM Cc1ccc(C(=O)NCc2c3c(c([O-])c4c2CCN(C)C4=O)OCO3)c(=O)n1C ZINC000823806675 1201607517 /nfs/dbraw/zinc/60/75/17/1201607517.db2.gz DHHNPLDMLGNUMF-UHFFFAOYSA-N -1 3 399.403 0.686 50 0 biogenic GCAAHM CCc1nc(S(=O)(=O)[N-]Cc2cc3n(n2)CCN(C(=O)C(C)C)C3)c[nH]1 ZINC000426490169 529759219 /nfs/dbraw/zinc/75/92/19/529759219.db2.gz HIPABTJHRKRILE-UHFFFAOYSA-N -1 3 380.474 0.645 50 0 GCAAHM NC(=O)Cc1csc(NC(=O)CC[N-]S(=O)(=O)c2ccccc2F)n1 ZINC000032882512 530138691 /nfs/dbraw/zinc/13/86/91/530138691.db2.gz ISGVUYXAVGTUMI-UHFFFAOYSA-N -1 3 386.430 0.617 50 0 GCAAHM O=C(Cn1cc(Br)ccc1=O)NCCNC(=O)c1ccc([O-])cc1 ZINC000048265278 530453718 /nfs/dbraw/zinc/45/37/18/530453718.db2.gz CYZXTTMNYZWOGV-UHFFFAOYSA-N -1 3 394.225 0.863 50 0 GCAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O ZINC000000819805 212186164 /nfs/dbraw/zinc/18/61/64/212186164.db2.gz UIJGZLFSXMJOMH-UHFFFAOYSA-N -1 3 377.316 0.511 50 0 GCAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1cccc(-n2cnnn2)c1 ZINC000012983270 206960157 /nfs/dbraw/zinc/96/01/57/206960157.db2.gz UXIFYZXPVVWOHY-UHFFFAOYSA-N -1 3 377.364 0.694 50 0 GCAAHM CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)C[N-]S(=O)(=O)c1ccccc1F ZINC000016799797 207079412 /nfs/dbraw/zinc/07/94/12/207079412.db2.gz YMYNAHXVRBMMJJ-JTQLQIEISA-N -1 3 389.405 0.270 50 0 GCAAHM O=C(c1ccc([O-])cc1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072430049 208024858 /nfs/dbraw/zinc/02/48/58/208024858.db2.gz VYJSGCBEFYJIHT-MSOLQXFVSA-N -1 3 387.461 0.911 50 0 GCAAHM Cc1nnc([C@@H](C)[N-]S(=O)(=O)c2cccc(C(=O)N3CCOCC3)c2)o1 ZINC000095360159 208160150 /nfs/dbraw/zinc/16/01/50/208160150.db2.gz ZSIFXOULUBLFOT-LLVKDONJSA-N -1 3 380.426 0.890 50 0 GCAAHM CCc1nc(C)c(CC(=O)N2CC[C@H]([NH+](C)C)[C@H](CCC(=O)[O-])C2)c(=O)[n-]1 ZINC000095367971 208167829 /nfs/dbraw/zinc/16/78/29/208167829.db2.gz GWRMFKHYAOPXED-HIFRSBDPSA-N -1 3 378.473 0.827 50 0 GCAAHM Cc1ccnn1CCC(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)[O-])C1 ZINC000095502811 208203264 /nfs/dbraw/zinc/20/32/64/208203264.db2.gz CWQGLRVKRMOSRF-MSOLQXFVSA-N -1 3 391.516 0.911 50 0 GCAAHM O=C(NCc1c[nH]c(=O)[n-]c1=O)Nc1ccc(C(=O)NC[C@H]2CCCO2)cc1 ZINC000095513017 208214769 /nfs/dbraw/zinc/21/47/69/208214769.db2.gz GQIHPLHAZJRSPP-CQSZACIVSA-N -1 3 387.396 0.294 50 0 GCAAHM O=c1[n-]c(CN2CCN(S(=O)(=O)N3CCCC3)CC2)nc2ccsc21 ZINC000253536347 209043680 /nfs/dbraw/zinc/04/36/80/209043680.db2.gz DDKWFPPDTGGYGP-UHFFFAOYSA-N -1 3 383.499 0.855 50 0 GCAAHM CS(=O)(=O)N1CCC[C@H]1C(=O)N[C@H]1C[C@H](c2cc(=O)[n-]c(C3CC3)n2)C1 ZINC000253535090 209044653 /nfs/dbraw/zinc/04/46/53/209044653.db2.gz CGMBRUNGAYJNIF-OBJOEFQTSA-N -1 3 380.470 0.846 50 0 GCAAHM COCCNC(=O)CNC(=O)COc1cc([O-])c2c(c1)OC(C)(C)CC2=O ZINC000009547239 221085652 /nfs/dbraw/zinc/08/56/52/221085652.db2.gz TUYSQWCHTSSMSB-UHFFFAOYSA-N -1 3 380.397 0.394 50 0 GCAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCN(c2nccs2)CC1 ZINC000011187153 221112342 /nfs/dbraw/zinc/11/23/42/221112342.db2.gz OHUFJVDUSSTNFH-UHFFFAOYSA-N -1 3 385.449 0.885 50 0 GCAAHM Cc1cc(Br)ccc1NC(=O)CNC(=O)CC[C@@H]1NC(=O)[N-]C1=O ZINC000012899330 221243167 /nfs/dbraw/zinc/24/31/67/221243167.db2.gz CZIGAZZPYDBDMS-NSHDSACASA-N -1 3 397.229 0.800 50 0 GCAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C1CCN(S(C)(=O)=O)CC1 ZINC000012986074 221253271 /nfs/dbraw/zinc/25/32/71/221253271.db2.gz GBYNJMRIIDEEQT-UHFFFAOYSA-N -1 3 382.485 0.237 50 0 GCAAHM NS(=O)(=O)c1ccc(CC[N-]S(=O)(=O)c2cccc3nonc32)cc1 ZINC000017078068 221377262 /nfs/dbraw/zinc/37/72/62/221377262.db2.gz HAPLAKSFQQCIBH-UHFFFAOYSA-N -1 3 382.423 0.391 50 0 GCAAHM NC(=O)c1ccc(N2CCC([C@]3(c4cccnc4)NC(=O)[N-]C3=O)CC2)nc1 ZINC000067774018 136165036 /nfs/dbraw/zinc/16/50/36/136165036.db2.gz PEFMMRKIXKUXQF-LJQANCHMSA-N -1 3 380.408 0.527 50 0 GCAAHM O=C([O-])c1nn(CC2CC2)c2c1CN(C(=O)C1CCN(CCO)CC1)CC2 ZINC000067896003 222167921 /nfs/dbraw/zinc/16/79/21/222167921.db2.gz PJAXLAJYBKCLQL-UHFFFAOYSA-N -1 3 376.457 0.580 50 0 GCAAHM CN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCc1cc(=O)[n-]cn1)CO2 ZINC000071422109 222183500 /nfs/dbraw/zinc/18/35/00/222183500.db2.gz MKFDVWGTPWKRDG-AWEZNQCLSA-N -1 3 385.424 0.375 50 0 GCAAHM Cc1nnsc1C(=O)N1CCC(C[N-]S(=O)(=O)c2cn(C)cn2)CC1 ZINC000096025872 222373595 /nfs/dbraw/zinc/37/35/95/222373595.db2.gz FCLLFKBKSMNKNP-UHFFFAOYSA-N -1 3 384.487 0.411 50 0 GCAAHM Cn1c(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)cc2ccccc21 ZINC000096148997 222390069 /nfs/dbraw/zinc/39/00/69/222390069.db2.gz STAQIXCKJNUPDK-RDTXWAMCSA-N -1 3 377.466 0.956 50 0 GCAAHM CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2ccc([O-])cc2)CN1C(=O)COC ZINC000096153169 222391057 /nfs/dbraw/zinc/39/10/57/222391057.db2.gz OZQUDUMVNSOTJI-HOCLYGCPSA-N -1 3 377.441 0.606 50 0 GCAAHM CCCCN1CCn2nc(C[N-]S(=O)(=O)c3c[nH]c(=O)[nH]c3=O)cc2C1 ZINC000426503647 528488826 /nfs/dbraw/zinc/48/88/26/528488826.db2.gz ZJBNFLLPVDYRMD-UHFFFAOYSA-N -1 3 382.446 0.179 50 0 GCAAHM COC(=O)c1ccc(C)c(NC(=O)N2CCN(c3cc(=O)[n-]c(N)n3)CC2)c1 ZINC000095531048 536640618 /nfs/dbraw/zinc/64/06/18/536640618.db2.gz ZZACOWHYUDFBSQ-UHFFFAOYSA-N -1 3 386.412 0.801 50 0 GCAAHM COCCNC(=O)CN1CCN([C@@H](C(=O)[O-])c2c(C)[nH]c3ccccc32)CC1 ZINC000020715590 570275378 /nfs/dbraw/zinc/27/53/78/570275378.db2.gz OOSOFUUNOHHUHR-LJQANCHMSA-N -1 3 388.468 0.982 50 0 GCAAHM Cc1cccc(S(=O)(=O)NCCC(=O)N2CC(Cn3c([O-])coc3=O)C2)c1 ZINC000575615028 570352817 /nfs/dbraw/zinc/35/28/17/570352817.db2.gz BINGBJQWCKRKJQ-UHFFFAOYSA-N -1 3 395.437 0.101 50 0 GCAAHM O=c1n2ccccc2nn1CN1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000027535043 570435547 /nfs/dbraw/zinc/43/55/47/570435547.db2.gz RFPRIWFKSABLEY-UHFFFAOYSA-N -1 3 393.494 0.958 50 0 GCAAHM NC(=O)Cc1ccccc1NC(=O)CNC(=O)c1c[n-]c2ccccc2c1=O ZINC000058291053 570724887 /nfs/dbraw/zinc/72/48/87/570724887.db2.gz QJYHWVUMMNIIEY-UHFFFAOYSA-N -1 3 378.388 0.924 50 0 GCAAHM CC(C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)[O-] ZINC000169589917 570782797 /nfs/dbraw/zinc/78/27/97/570782797.db2.gz ZNGPROMGGGFOAA-OWCLPIDISA-N -1 3 379.457 0.628 50 0 GCAAHM O=c1cc(CNC[C@@]2(O)CCCN(Cc3cccc(F)c3F)C2=O)nc[n-]1 ZINC000067675540 570785696 /nfs/dbraw/zinc/78/56/96/570785696.db2.gz SZUHWTSQDKZBPX-SFHVURJKSA-N -1 3 378.379 0.691 50 0 GCAAHM COC(=O)CN1c2ccccc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O 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